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 1mp8_1_A DATA FIRST_RESID 414 DATA SEQUENCE DYEIQRERIE LGRCIGEGQF GDVHQGIYMS PXXPALAVAI KTCKNCTSDS DATA SEQUENCE VREKFLQEAL TMRQFDHPHI VKLIGVITEN PVWIIMELCT LGELRSFLQV DATA SEQUENCE RKYSLDLASL ILYAYQLSTA LAYLESKRFV HRDIAARNVL VSSNDCVKLG DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX LPIKWMAPES INFRRFTSAS DVWMFGVCMW DATA SEQUENCE EILMHGVKPF QGVKNNDVIG RIENGERLPM PPNCPPTLYS LMTKCWAYDP DATA SEQUENCE SRRPRFTELK AQLSTILEEE KAQ 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 0.000 176.245 176.300 -0.092 0.000 2.045 414 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 414 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 415 Y N -0.049 120.234 120.300 -0.029 0.000 2.461 415 Y HA 0.307 4.856 4.550 -0.001 0.000 0.277 415 Y C 1.313 177.188 175.900 -0.042 0.000 1.182 415 Y CA 0.008 58.086 58.100 -0.036 0.000 1.276 415 Y CB 0.834 39.264 38.460 -0.051 0.000 1.087 415 Y HN 0.609 nan 8.280 nan 0.000 0.519 416 E N 1.619 121.864 120.200 0.075 0.000 2.324 416 E HA 0.212 4.562 4.350 -0.001 0.000 0.271 416 E C -0.755 175.852 176.600 0.013 0.000 1.028 416 E CA 0.240 56.660 56.400 0.033 0.000 0.890 416 E CB 0.228 29.936 29.700 0.015 0.000 1.004 416 E HN 0.245 nan 8.360 nan 0.000 0.431 417 I N 4.304 124.873 120.570 -0.003 0.000 2.412 417 I HA 0.160 4.329 4.170 -0.001 0.000 0.296 417 I C 0.151 176.273 176.117 0.007 0.000 0.987 417 I CA -0.962 60.329 61.300 -0.014 0.000 1.180 417 I CB 1.714 39.641 38.000 -0.121 0.000 1.340 417 I HN 0.470 nan 8.210 nan 0.000 0.455 418 Q N 4.841 124.668 119.800 0.045 0.000 2.297 418 Q HA 0.132 4.472 4.340 -0.001 0.000 0.267 418 Q C 1.002 177.031 176.000 0.049 0.000 1.006 418 Q CA -0.007 55.819 55.803 0.038 0.000 0.896 418 Q CB 1.155 29.928 28.738 0.058 0.000 1.186 418 Q HN 0.440 nan 8.270 nan 0.000 0.392 419 R N 2.268 122.766 120.500 -0.003 0.000 2.120 419 R HA -0.197 4.142 4.340 -0.001 0.000 0.234 419 R C 0.730 177.070 176.300 0.068 0.000 1.123 419 R CA 1.444 57.541 56.100 -0.005 0.000 0.975 419 R CB 0.328 30.537 30.300 -0.153 0.000 0.866 419 R HN 0.638 nan 8.270 nan 0.000 0.446 420 E N -0.270 119.960 120.200 0.050 0.000 2.401 420 E HA -0.126 4.223 4.350 -0.001 0.000 0.199 420 E C 1.360 178.022 176.600 0.103 0.000 1.023 420 E CA 0.792 57.232 56.400 0.067 0.000 0.859 420 E CB 0.043 29.767 29.700 0.041 0.000 0.780 420 E HN 0.248 nan 8.360 nan 0.000 0.523 421 R N -0.069 120.521 120.500 0.149 0.000 2.317 421 R HA 0.153 4.492 4.340 -0.001 0.000 0.208 421 R C -0.082 176.389 176.300 0.285 0.000 0.914 421 R CA 0.122 56.350 56.100 0.214 0.000 1.060 421 R CB 0.538 31.029 30.300 0.318 0.000 1.015 421 R HN 0.077 nan 8.270 nan 0.000 0.498 422 I N 1.131 121.845 120.570 0.241 0.000 2.378 422 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 422 I C -0.262 175.970 176.117 0.193 0.000 0.992 422 I CA -0.580 60.865 61.300 0.243 0.000 1.154 422 I CB 1.697 39.887 38.000 0.316 0.000 1.315 422 I HN 0.005 nan 8.210 nan 0.000 0.448 423 E N 5.939 126.216 120.200 0.129 0.000 2.113 423 E HA 0.328 4.678 4.350 -0.001 0.000 0.273 423 E C -1.277 175.340 176.600 0.029 0.000 0.924 423 E CA -0.822 55.630 56.400 0.087 0.000 0.764 423 E CB 1.667 31.407 29.700 0.067 0.000 1.104 423 E HN 0.413 nan 8.360 nan 0.000 0.406 424 L N 4.823 126.044 121.223 -0.004 0.000 2.319 424 L HA 0.442 4.782 4.340 -0.001 0.000 0.280 424 L C 0.374 177.216 176.870 -0.047 0.000 1.099 424 L CA 0.430 55.188 54.840 -0.136 0.000 0.828 424 L CB 0.984 42.882 42.059 -0.269 0.000 1.150 424 L HN 0.655 nan 8.230 nan 0.000 0.442 425 G N 4.613 113.409 108.800 -0.008 0.000 2.940 425 G HA2 0.403 4.362 3.960 -0.001 0.000 0.164 425 G HA3 0.403 4.362 3.960 -0.001 0.000 0.164 425 G C -0.627 174.361 174.900 0.146 0.000 1.326 425 G CA -0.841 44.291 45.100 0.053 0.000 1.020 425 G HN 0.794 nan 8.290 nan 0.000 0.586 426 R N -1.916 118.637 120.500 0.088 0.000 2.679 426 R HA 0.386 4.725 4.340 -0.001 0.000 0.269 426 R C -0.142 176.115 176.300 -0.072 0.000 1.076 426 R CA -0.541 55.593 56.100 0.056 0.000 1.160 426 R CB 0.202 30.507 30.300 0.009 0.000 1.054 426 R HN 0.363 nan 8.270 nan 0.000 0.507 427 C N 3.427 122.573 119.300 -0.258 0.000 2.648 427 C HA 0.228 4.687 4.460 -0.001 0.000 0.419 427 C C 1.541 176.391 174.990 -0.234 0.000 1.352 427 C CA -0.444 58.266 59.018 -0.513 0.000 1.816 427 C CB -1.251 26.236 27.740 -0.423 0.000 2.598 427 C HN 0.945 nan 8.230 nan 0.000 0.598 428 I N 3.699 124.147 120.570 -0.203 0.000 4.240 428 I HA 0.580 4.749 4.170 -0.001 0.000 0.331 428 I C 0.591 176.664 176.117 -0.073 0.000 1.381 428 I CA 0.311 61.553 61.300 -0.097 0.000 1.136 428 I CB -0.226 37.737 38.000 -0.062 0.000 1.137 428 I HN 0.775 nan 8.210 nan 0.000 0.411 429 G N 1.238 109.982 108.800 -0.094 0.000 2.313 429 G HA2 0.335 4.294 3.960 -0.001 0.000 0.296 429 G HA3 0.335 4.294 3.960 -0.001 0.000 0.296 429 G C -2.141 172.731 174.900 -0.046 0.000 1.356 429 G CA -0.586 44.484 45.100 -0.050 0.000 0.833 429 G HN 0.264 nan 8.290 nan 0.000 0.552 430 E N -0.535 119.657 120.200 -0.014 0.000 2.263 430 E HA 0.625 4.974 4.350 -0.001 0.000 0.268 430 E C 0.087 176.702 176.600 0.025 0.000 0.884 430 E CA -0.522 55.878 56.400 0.001 0.000 0.766 430 E CB 1.529 31.224 29.700 -0.008 0.000 1.196 430 E HN 0.968 nan 8.360 nan 0.000 0.416 431 G N 1.908 110.741 108.800 0.056 0.000 2.887 431 G HA2 0.056 4.016 3.960 -0.001 0.000 0.277 431 G HA3 0.056 4.016 3.960 -0.001 0.000 0.277 431 G C 0.376 175.300 174.900 0.040 0.000 1.346 431 G CA -0.311 44.837 45.100 0.080 0.000 1.058 431 G HN 0.649 nan 8.290 nan 0.000 0.535 432 Q N -1.325 118.477 119.800 0.003 0.000 2.112 432 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 432 Q C 1.697 177.511 176.000 -0.310 0.000 0.987 432 Q CA 1.953 57.620 55.803 -0.226 0.000 0.858 432 Q CB -0.163 28.320 28.738 -0.425 0.000 0.905 432 Q HN 0.557 nan 8.270 nan 0.000 0.420 433 F N -1.453 118.517 119.950 0.034 0.000 2.731 433 F HA 0.356 4.882 4.527 -0.001 0.000 0.298 433 F C 0.984 176.715 175.800 -0.114 0.000 1.106 433 F CA 0.412 58.375 58.000 -0.062 0.000 1.329 433 F CB 1.333 40.242 39.000 -0.153 0.000 1.100 433 F HN 0.142 nan 8.300 nan 0.000 0.592 434 G N -0.828 108.037 108.800 0.108 0.000 2.320 434 G HA2 0.093 4.053 3.960 -0.001 0.000 0.297 434 G HA3 0.093 4.053 3.960 -0.001 0.000 0.297 434 G C -1.954 172.990 174.900 0.074 0.000 1.344 434 G CA -1.133 44.002 45.100 0.059 0.000 0.851 434 G HN -0.240 nan 8.290 nan 0.000 0.567 435 D N -0.609 119.833 120.400 0.069 0.000 2.382 435 D HA 0.417 5.056 4.640 -0.001 0.000 0.240 435 D C 0.282 176.625 176.300 0.071 0.000 1.146 435 D CA 0.298 54.321 54.000 0.038 0.000 0.897 435 D CB 1.769 42.586 40.800 0.028 0.000 1.197 435 D HN 0.261 nan 8.370 nan 0.000 0.432 436 V N 1.907 121.809 119.914 -0.019 0.000 2.513 436 V HA 0.279 4.398 4.120 -0.001 0.000 0.299 436 V C -0.405 175.617 176.094 -0.119 0.000 1.035 436 V CA -0.596 61.710 62.300 0.011 0.000 0.889 436 V CB 1.636 33.462 31.823 0.005 0.000 0.988 436 V HN 0.494 nan 8.190 nan 0.000 0.440 437 H N 1.723 120.722 119.070 -0.118 0.000 2.670 437 H HA 0.596 5.151 4.556 -0.001 0.000 0.361 437 H C -0.094 175.169 175.328 -0.109 0.000 1.169 437 H CA -0.685 55.289 56.048 -0.123 0.000 1.198 437 H CB 1.509 31.155 29.762 -0.194 0.000 1.700 437 H HN 0.724 nan 8.280 nan 0.000 0.542 438 Q N 0.642 120.460 119.800 0.030 0.000 2.199 438 Q HA 0.734 5.074 4.340 -0.001 0.000 0.232 438 Q C -0.281 175.723 176.000 0.007 0.000 0.969 438 Q CA -1.010 54.798 55.803 0.007 0.000 0.925 438 Q CB 1.941 30.681 28.738 0.004 0.000 1.198 438 Q HN 0.765 nan 8.270 nan 0.000 0.494 439 G N -0.076 108.724 108.800 0.000 0.000 2.490 439 G HA2 0.473 4.433 3.960 -0.001 0.000 0.308 439 G HA3 0.473 4.433 3.960 -0.001 0.000 0.308 439 G C -1.618 173.303 174.900 0.035 0.000 1.286 439 G CA -0.910 44.191 45.100 0.002 0.000 0.825 439 G HN 0.552 nan 8.290 nan 0.000 0.479 440 I N 0.389 120.995 120.570 0.060 0.000 2.533 440 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 440 I C -1.638 174.582 176.117 0.171 0.000 1.056 440 I CA -0.731 60.624 61.300 0.093 0.000 1.057 440 I CB 2.366 40.403 38.000 0.063 0.000 1.240 440 I HN 0.531 nan 8.210 nan 0.000 0.423 441 Y N 7.258 127.572 120.300 0.022 0.000 2.328 441 Y HA 0.568 5.117 4.550 -0.001 0.000 0.337 441 Y C -0.928 174.986 175.900 0.022 0.000 0.966 441 Y CA -1.643 56.477 58.100 0.032 0.000 1.136 441 Y CB 1.489 39.968 38.460 0.032 0.000 1.170 441 Y HN 0.462 nan 8.280 nan 0.000 0.470 442 M N 6.686 126.241 119.600 -0.075 0.000 2.061 442 M HA 0.432 4.911 4.480 -0.001 0.000 0.346 442 M C -0.149 175.888 176.300 -0.439 0.000 1.112 442 M CA -0.328 54.839 55.300 -0.221 0.000 1.021 442 M CB 1.186 33.753 32.600 -0.055 0.000 1.530 442 M HN 0.716 nan 8.290 nan 0.000 0.437 443 S N 2.920 118.284 115.700 -0.561 0.000 2.745 443 S HA 0.876 5.346 4.470 -0.001 0.000 0.306 443 S C -2.563 171.898 174.600 -0.232 0.000 1.137 443 S CA -1.214 56.705 58.200 -0.469 0.000 0.900 443 S CB 0.683 63.455 63.200 -0.714 0.000 1.176 443 S HN 0.440 nan 8.310 nan 0.000 0.520 448 A N -0.162 122.616 122.820 -0.071 0.000 1.562 448 A HA 0.093 4.412 4.320 -0.001 0.000 0.264 448 A C -0.188 177.385 177.584 -0.018 0.000 1.128 448 A CA 0.972 52.991 52.037 -0.030 0.000 1.020 448 A CB -1.742 17.249 19.000 -0.014 0.000 1.050 448 A HN 0.708 nan 8.150 nan 0.000 0.248 449 L N 2.956 124.180 121.223 0.001 0.000 2.319 449 L HA 0.728 5.067 4.340 -0.001 0.000 0.281 449 L C 0.470 177.385 176.870 0.075 0.000 1.005 449 L CA 0.326 55.187 54.840 0.035 0.000 0.828 449 L CB 1.501 43.588 42.059 0.047 0.000 1.227 449 L HN 1.056 nan 8.230 nan 0.000 0.415 450 A N 5.108 127.957 122.820 0.048 0.000 2.524 450 A HA 0.527 4.847 4.320 -0.001 0.000 0.250 450 A C -0.095 177.520 177.584 0.052 0.000 1.078 450 A CA 0.525 52.587 52.037 0.043 0.000 0.761 450 A CB -0.249 18.765 19.000 0.023 0.000 1.012 450 A HN 1.310 nan 8.150 nan 0.000 0.500 451 V N -1.042 118.900 119.914 0.047 0.000 3.181 451 V HA 0.960 5.080 4.120 -0.001 0.000 0.308 451 V C -0.062 176.034 176.094 0.003 0.000 1.214 451 V CA -0.533 61.787 62.300 0.033 0.000 1.053 451 V CB 1.402 33.254 31.823 0.048 0.000 1.069 451 V HN 1.761 nan 8.190 nan 0.000 0.441 452 A N 1.734 124.548 122.820 -0.010 0.000 2.337 452 A HA 0.934 5.253 4.320 -0.001 0.000 0.329 452 A C -0.762 176.795 177.584 -0.045 0.000 1.146 452 A CA -0.679 51.345 52.037 -0.022 0.000 0.800 452 A CB 0.863 19.855 19.000 -0.013 0.000 1.220 452 A HN 0.947 nan 8.150 nan 0.000 0.472 453 I N 2.201 122.724 120.570 -0.079 0.000 2.382 453 I HA 0.254 4.423 4.170 -0.001 0.000 0.285 453 I C -0.165 175.892 176.117 -0.101 0.000 1.007 453 I CA -0.162 61.037 61.300 -0.168 0.000 1.142 453 I CB 1.787 39.523 38.000 -0.441 0.000 1.289 453 I HN 0.548 nan 8.210 nan 0.000 0.453 454 K N 4.947 125.359 120.400 0.020 0.000 2.227 454 K HA 0.472 4.791 4.320 -0.001 0.000 0.280 454 K C 0.171 176.936 176.600 0.274 0.000 1.041 454 K CA -0.494 55.900 56.287 0.178 0.000 0.905 454 K CB 1.340 33.999 32.500 0.266 0.000 1.068 454 K HN 0.673 nan 8.250 nan 0.000 0.470 455 T N -1.605 113.045 114.554 0.160 0.000 2.948 455 T HA 0.417 4.767 4.350 -0.001 0.000 0.285 455 T C -0.518 174.093 174.700 -0.148 0.000 1.019 455 T CA -0.834 61.328 62.100 0.105 0.000 1.013 455 T CB 1.494 70.408 68.868 0.077 0.000 1.117 455 T HN 0.643 nan 8.240 nan 0.000 0.533 456 C N 2.431 121.569 119.300 -0.271 0.000 2.478 456 C HA 0.500 4.959 4.460 -0.001 0.000 0.334 456 C C 1.428 176.323 174.990 -0.158 0.000 1.106 456 C CA -0.695 58.035 59.018 -0.481 0.000 1.363 456 C CB -0.353 26.790 27.740 -0.995 0.000 1.941 456 C HN 1.099 nan 8.230 nan 0.000 0.436 457 K N 2.039 122.404 120.400 -0.059 0.000 2.113 457 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 457 K C 0.814 177.407 176.600 -0.012 0.000 1.047 457 K CA 1.497 57.777 56.287 -0.010 0.000 0.928 457 K CB 0.101 32.604 32.500 0.006 0.000 0.716 457 K HN 0.631 nan 8.250 nan 0.000 0.446 458 N N -0.319 118.374 118.700 -0.011 0.000 2.275 458 N HA 0.065 4.805 4.740 -0.001 0.000 0.236 458 N C 0.014 175.524 175.510 -0.001 0.000 1.154 458 N CA 0.048 53.101 53.050 0.005 0.000 0.866 458 N CB 0.361 38.865 38.487 0.029 0.000 1.093 458 N HN 0.078 nan 8.380 nan 0.000 0.515 459 C N 0.087 119.363 119.300 -0.041 0.000 2.546 459 C HA 0.016 4.475 4.460 -0.001 0.000 0.275 459 C C 2.573 177.553 174.990 -0.017 0.000 1.393 459 C CA 0.476 59.472 59.018 -0.036 0.000 1.703 459 C CB -1.691 26.000 27.740 -0.083 0.000 1.710 459 C HN 0.471 nan 8.230 nan 0.000 0.581 460 T N -0.333 114.212 114.554 -0.014 0.000 2.962 460 T HA -0.040 4.309 4.350 -0.001 0.000 0.270 460 T C 0.767 175.465 174.700 -0.002 0.000 1.088 460 T CA 1.138 63.231 62.100 -0.012 0.000 1.127 460 T CB -0.070 68.791 68.868 -0.010 0.000 0.883 460 T HN 0.434 nan 8.240 nan 0.000 0.493 461 S N 1.508 117.212 115.700 0.006 0.000 2.480 461 S HA 0.268 4.737 4.470 -0.001 0.000 0.286 461 S C 0.456 175.068 174.600 0.020 0.000 1.180 461 S CA -0.615 57.593 58.200 0.014 0.000 1.075 461 S CB 1.534 64.747 63.200 0.022 0.000 0.996 461 S HN 0.473 nan 8.310 nan 0.000 0.487 462 D N 2.593 123.003 120.400 0.017 0.000 2.219 462 D HA -0.130 4.510 4.640 -0.001 0.000 0.205 462 D C 2.013 178.331 176.300 0.031 0.000 0.970 462 D CA 1.639 55.650 54.000 0.019 0.000 0.851 462 D CB 0.101 40.908 40.800 0.011 0.000 0.943 462 D HN 0.536 nan 8.370 nan 0.000 0.488 463 S N -1.018 114.704 115.700 0.036 0.000 2.383 463 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 463 S C 2.094 176.742 174.600 0.079 0.000 1.026 463 S CA 1.027 59.256 58.200 0.049 0.000 0.981 463 S CB -0.536 62.689 63.200 0.043 0.000 0.818 463 S HN 0.137 nan 8.310 nan 0.000 0.472 464 V N 2.328 122.296 119.914 0.089 0.000 2.323 464 V HA -0.046 4.074 4.120 -0.001 0.000 0.244 464 V C 2.877 179.038 176.094 0.112 0.000 1.041 464 V CA 1.867 64.257 62.300 0.149 0.000 1.025 464 V CB -0.885 31.017 31.823 0.131 0.000 0.656 464 V HN 0.502 nan 8.190 nan 0.000 0.451 465 R N 0.329 120.866 120.500 0.062 0.000 2.113 465 R HA -0.298 4.042 4.340 -0.001 0.000 0.244 465 R C 2.348 178.676 176.300 0.047 0.000 1.142 465 R CA 2.499 58.633 56.100 0.056 0.000 0.953 465 R CB -0.328 29.994 30.300 0.036 0.000 0.860 465 R HN 0.690 nan 8.270 nan 0.000 0.438 466 E N 0.238 120.459 120.200 0.036 0.000 2.077 466 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 466 E C 1.730 178.337 176.600 0.011 0.000 0.989 466 E CA 1.549 57.959 56.400 0.016 0.000 0.800 466 E CB 0.143 29.855 29.700 0.021 0.000 0.746 466 E HN 0.337 nan 8.360 nan 0.000 0.452 467 K N -0.319 120.117 120.400 0.059 0.000 2.057 467 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 467 K C 2.100 178.665 176.600 -0.058 0.000 1.050 467 K CA 1.118 57.464 56.287 0.099 0.000 0.935 467 K CB -0.342 32.333 32.500 0.292 0.000 0.715 467 K HN 0.145 nan 8.250 nan 0.000 0.439 468 F N 2.234 121.864 119.950 -0.532 0.000 2.069 468 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 468 F C 1.787 177.313 175.800 -0.457 0.000 1.113 468 F CA 1.408 58.786 58.000 -1.037 0.000 1.214 468 F CB -0.398 38.050 39.000 -0.920 0.000 0.978 468 F HN -0.110 nan 8.300 nan 0.000 0.474 469 L N 0.047 121.084 121.223 -0.310 0.000 2.456 469 L HA -0.159 4.180 4.340 -0.001 0.000 0.224 469 L C 2.285 178.997 176.870 -0.262 0.000 1.148 469 L CA 0.815 55.456 54.840 -0.331 0.000 0.825 469 L CB -0.676 41.294 42.059 -0.149 0.000 0.937 469 L HN 0.240 nan 8.230 nan 0.000 0.450 470 Q N 0.918 120.604 119.800 -0.191 0.000 2.170 470 Q HA -0.220 4.120 4.340 -0.001 0.000 0.203 470 Q C 1.831 177.742 176.000 -0.148 0.000 0.976 470 Q CA 1.592 57.320 55.803 -0.125 0.000 0.858 470 Q CB -0.019 28.690 28.738 -0.049 0.000 0.907 470 Q HN 0.481 nan 8.270 nan 0.000 0.433 471 E N -0.498 119.576 120.200 -0.209 0.000 2.085 471 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 471 E C 1.825 178.299 176.600 -0.210 0.000 0.994 471 E CA 1.165 57.455 56.400 -0.185 0.000 0.801 471 E CB -0.239 29.318 29.700 -0.239 0.000 0.743 471 E HN 0.502 nan 8.360 nan 0.000 0.453 472 A N 1.123 123.768 122.820 -0.292 0.000 1.898 472 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 472 A C 2.166 179.587 177.584 -0.272 0.000 1.181 472 A CA 0.992 52.860 52.037 -0.282 0.000 0.620 472 A CB -0.523 18.294 19.000 -0.305 0.000 0.819 472 A HN 0.235 nan 8.150 nan 0.000 0.442 473 L N -0.099 120.984 121.223 -0.233 0.000 2.042 473 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 473 L C 2.375 179.116 176.870 -0.214 0.000 1.076 473 L CA 2.828 57.539 54.840 -0.215 0.000 0.749 473 L CB -1.090 40.877 42.059 -0.153 0.000 0.893 473 L HN 0.358 nan 8.230 nan 0.000 0.432 474 T N -0.339 114.118 114.554 -0.163 0.000 2.708 474 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 474 T C 1.861 176.449 174.700 -0.186 0.000 1.037 474 T CA 1.800 63.816 62.100 -0.140 0.000 1.146 474 T CB -0.162 68.695 68.868 -0.018 0.000 0.865 474 T HN 0.230 nan 8.240 nan 0.000 0.435 475 M N 0.790 120.319 119.600 -0.118 0.000 2.319 475 M HA 0.108 4.588 4.480 -0.001 0.000 0.265 475 M C 2.212 178.432 176.300 -0.134 0.000 1.068 475 M CA 0.942 56.229 55.300 -0.021 0.000 1.118 475 M CB -1.074 31.508 32.600 -0.030 0.000 1.395 475 M HN 0.171 nan 8.290 nan 0.000 0.435 476 R N 0.835 121.167 120.500 -0.280 0.000 2.159 476 R HA -0.172 4.168 4.340 -0.001 0.000 0.237 476 R C 1.865 177.987 176.300 -0.297 0.000 1.131 476 R CA 1.363 57.257 56.100 -0.343 0.000 0.982 476 R CB -0.007 30.007 30.300 -0.476 0.000 0.868 476 R HN 0.509 nan 8.270 nan 0.000 0.453 477 Q N -0.936 118.566 119.800 -0.497 0.000 2.369 477 Q HA -0.037 4.303 4.340 -0.001 0.000 0.206 477 Q C -0.331 175.290 176.000 -0.631 0.000 0.963 477 Q CA 0.598 56.002 55.803 -0.665 0.000 0.894 477 Q CB 0.204 28.277 28.738 -1.109 0.000 0.965 477 Q HN 0.213 nan 8.270 nan 0.000 0.475 478 F N -0.015 119.916 119.950 -0.032 0.000 2.492 478 F HA 0.346 4.873 4.527 -0.001 0.000 0.327 478 F C -0.178 175.665 175.800 0.071 0.000 1.079 478 F CA -1.350 56.706 58.000 0.093 0.000 0.967 478 F CB 1.548 40.581 39.000 0.055 0.000 1.169 478 F HN -0.227 nan 8.300 nan 0.000 0.472 479 D N 1.711 122.277 120.400 0.277 0.000 2.323 479 D HA 0.168 4.807 4.640 -0.001 0.000 0.242 479 D C -1.586 174.602 176.300 -0.187 0.000 1.347 479 D CA -0.164 53.863 54.000 0.045 0.000 0.988 479 D CB 0.439 41.271 40.800 0.053 0.000 1.314 479 D HN 0.589 nan 8.370 nan 0.000 0.564 480 H N 3.093 121.958 119.070 -0.342 0.000 2.974 480 H HA 0.311 4.866 4.556 -0.001 0.000 0.366 480 H C -2.256 172.884 175.328 -0.314 0.000 1.155 480 H CA -1.616 54.135 56.048 -0.496 0.000 1.186 480 H CB 2.585 31.855 29.762 -0.820 0.000 1.799 480 H HN 0.079 nan 8.280 nan 0.000 0.541 481 P HA -0.063 nan 4.420 nan 0.000 0.222 481 P C 0.403 177.330 177.300 -0.622 0.000 1.147 481 P CA 1.210 63.944 63.100 -0.609 0.000 0.790 481 P CB 0.181 31.447 31.700 -0.723 0.000 0.780 482 H N -1.478 117.647 119.070 0.092 0.000 2.469 482 H HA 0.366 4.922 4.556 -0.001 0.000 0.286 482 H C 0.327 175.689 175.328 0.058 0.000 1.106 482 H CA -0.195 55.916 56.048 0.106 0.000 1.055 482 H CB 0.294 30.117 29.762 0.102 0.000 1.618 482 H HN 0.199 nan 8.280 nan 0.000 0.559 483 I N 0.943 121.557 120.570 0.074 0.000 2.499 483 I HA 0.081 4.250 4.170 -0.001 0.000 0.288 483 I C 0.202 176.317 176.117 -0.003 0.000 1.048 483 I CA -0.980 60.328 61.300 0.013 0.000 1.062 483 I CB 3.291 41.280 38.000 -0.019 0.000 1.238 483 I HN -0.166 nan 8.210 nan 0.000 0.426 484 V N 6.340 126.251 119.914 -0.004 0.000 2.644 484 V HA -0.025 4.094 4.120 -0.001 0.000 0.305 484 V C 0.217 176.312 176.094 0.002 0.000 1.053 484 V CA 0.602 62.898 62.300 -0.008 0.000 1.186 484 V CB 0.748 32.567 31.823 -0.007 0.000 0.895 484 V HN 0.611 nan 8.190 nan 0.000 0.490 485 K N 4.981 125.380 120.400 -0.001 0.000 2.143 485 K HA 0.485 4.804 4.320 -0.001 0.000 0.272 485 K C -0.622 175.986 176.600 0.012 0.000 1.001 485 K CA -0.468 55.827 56.287 0.014 0.000 0.915 485 K CB 1.357 33.866 32.500 0.014 0.000 1.047 485 K HN 0.675 nan 8.250 nan 0.000 0.458 486 L N 4.951 126.178 121.223 0.006 0.000 2.367 486 L HA 0.265 4.604 4.340 -0.001 0.000 0.275 486 L C 0.283 177.206 176.870 0.089 0.000 1.129 486 L CA 0.692 55.523 54.840 -0.015 0.000 0.839 486 L CB 0.400 42.376 42.059 -0.138 0.000 1.133 486 L HN 0.840 nan 8.230 nan 0.000 0.453 487 I N 3.085 123.698 120.570 0.072 0.000 3.039 487 I HA 0.384 4.553 4.170 -0.001 0.000 0.270 487 I C 1.076 177.291 176.117 0.163 0.000 1.150 487 I CA 0.633 61.994 61.300 0.102 0.000 1.448 487 I CB 0.202 38.210 38.000 0.013 0.000 1.197 487 I HN 0.808 nan 8.210 nan 0.000 0.450 488 G N 0.320 109.178 108.800 0.096 0.000 2.323 488 G HA2 0.420 4.380 3.960 -0.001 0.000 0.291 488 G HA3 0.420 4.380 3.960 -0.001 0.000 0.291 488 G C -1.611 173.304 174.900 0.024 0.000 1.278 488 G CA 0.058 45.244 45.100 0.143 0.000 0.860 488 G HN 0.048 nan 8.290 nan 0.000 0.504 489 V N -2.515 117.419 119.914 0.033 0.000 3.159 489 V HA 0.878 4.998 4.120 -0.001 0.000 0.308 489 V C -0.702 175.409 176.094 0.028 0.000 1.190 489 V CA -1.223 61.088 62.300 0.018 0.000 1.037 489 V CB 1.991 33.800 31.823 -0.023 0.000 1.060 489 V HN 0.933 nan 8.190 nan 0.000 0.437 490 I N 2.032 122.631 120.570 0.048 0.000 2.439 490 I HA 0.391 4.561 4.170 -0.001 0.000 0.283 490 I C 0.845 176.942 176.117 -0.033 0.000 1.023 490 I CA -0.152 61.137 61.300 -0.018 0.000 1.100 490 I CB 2.242 40.193 38.000 -0.082 0.000 1.238 490 I HN 0.941 nan 8.210 nan 0.000 0.445 491 T N 0.474 115.005 114.554 -0.039 0.000 3.122 491 T HA 0.156 4.505 4.350 -0.001 0.000 0.250 491 T C 0.437 175.108 174.700 -0.049 0.000 1.067 491 T CA -0.294 61.790 62.100 -0.028 0.000 0.966 491 T CB -0.197 68.660 68.868 -0.019 0.000 1.002 491 T HN 0.675 nan 8.240 nan 0.000 0.542 492 E N 1.272 121.418 120.200 -0.089 0.000 2.212 492 E HA 0.328 4.677 4.350 -0.001 0.000 0.270 492 E C -1.113 175.400 176.600 -0.145 0.000 0.956 492 E CA -1.022 55.319 56.400 -0.099 0.000 0.825 492 E CB 0.864 30.503 29.700 -0.101 0.000 1.167 492 E HN 0.277 nan 8.360 nan 0.000 0.400 493 N N 2.506 121.134 118.700 -0.119 0.000 2.412 493 N HA 0.071 4.811 4.740 -0.001 0.000 0.254 493 N C -2.096 173.289 175.510 -0.208 0.000 1.232 493 N CA -0.781 52.188 53.050 -0.134 0.000 0.880 493 N CB 0.183 38.620 38.487 -0.084 0.000 1.076 493 N HN 0.395 nan 8.380 nan 0.000 0.458 494 P HA 0.077 nan 4.420 nan 0.000 0.282 494 P C -0.586 176.510 177.300 -0.340 0.000 1.262 494 P CA -0.290 62.676 63.100 -0.224 0.000 0.773 494 P CB 0.753 32.385 31.700 -0.115 0.000 0.879 495 V N 4.361 124.211 119.914 -0.106 0.000 2.529 495 V HA 0.041 4.161 4.120 -0.001 0.000 0.292 495 V C 0.079 176.366 176.094 0.322 0.000 1.028 495 V CA 0.301 62.617 62.300 0.028 0.000 1.074 495 V CB -0.604 31.291 31.823 0.120 0.000 0.958 495 V HN 0.549 nan 8.190 nan 0.000 0.481 496 W N 4.426 125.814 121.300 0.146 0.000 2.844 496 W HA 0.680 5.339 4.660 -0.001 0.000 0.340 496 W C -0.431 176.159 176.519 0.119 0.000 1.093 496 W CA -1.598 55.851 57.345 0.174 0.000 1.212 496 W CB 1.415 30.910 29.460 0.057 0.000 1.422 496 W HN 0.308 nan 8.180 nan 0.000 0.515 497 I N 4.727 125.485 120.570 0.312 0.000 2.404 497 I HA 0.290 4.460 4.170 -0.001 0.000 0.293 497 I C -0.437 175.702 176.117 0.036 0.000 0.992 497 I CA -1.029 60.289 61.300 0.029 0.000 1.149 497 I CB 1.345 39.210 38.000 -0.226 0.000 1.315 497 I HN -0.031 nan 8.210 nan 0.000 0.446 498 I N 6.915 127.485 120.570 0.000 0.000 2.321 498 I HA 0.431 4.601 4.170 -0.001 0.000 0.291 498 I C 0.007 176.100 176.117 -0.039 0.000 0.998 498 I CA -0.449 60.831 61.300 -0.033 0.000 1.227 498 I CB 1.074 39.017 38.000 -0.095 0.000 1.368 498 I HN 0.444 nan 8.210 nan 0.000 0.466 499 M N 4.348 123.931 119.600 -0.028 0.000 2.716 499 M HA 0.367 4.846 4.480 -0.001 0.000 0.307 499 M C 0.265 176.564 176.300 -0.002 0.000 1.223 499 M CA -0.761 54.529 55.300 -0.017 0.000 0.871 499 M CB 1.831 34.419 32.600 -0.020 0.000 1.739 499 M HN 0.573 nan 8.290 nan 0.000 0.475 500 E N 1.377 121.580 120.200 0.005 0.000 2.413 500 E HA 0.210 4.559 4.350 -0.001 0.000 0.263 500 E C -1.271 175.328 176.600 -0.002 0.000 1.015 500 E CA -0.424 55.981 56.400 0.008 0.000 0.916 500 E CB 0.858 30.559 29.700 0.002 0.000 0.947 500 E HN 0.490 nan 8.360 nan 0.000 0.440 501 L N 4.120 125.343 121.223 0.000 0.000 2.305 501 L HA 0.207 4.546 4.340 -0.001 0.000 0.281 501 L C -1.062 175.795 176.870 -0.022 0.000 1.085 501 L CA -0.359 54.476 54.840 -0.009 0.000 0.813 501 L CB 0.929 42.987 42.059 -0.002 0.000 1.157 501 L HN 0.716 nan 8.230 nan 0.000 0.436 502 C N 4.125 123.405 119.300 -0.033 0.000 2.184 502 C HA 0.240 4.699 4.460 -0.001 0.000 0.328 502 C C 1.909 176.863 174.990 -0.059 0.000 1.081 502 C CA 0.052 59.036 59.018 -0.056 0.000 1.533 502 C CB -0.576 27.123 27.740 -0.067 0.000 1.905 502 C HN 0.999 nan 8.230 nan 0.000 0.439 503 T N 0.588 115.112 114.554 -0.050 0.000 2.833 503 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 503 T C 1.279 175.957 174.700 -0.037 0.000 1.054 503 T CA 1.432 63.512 62.100 -0.033 0.000 1.135 503 T CB -0.172 68.687 68.868 -0.015 0.000 0.869 503 T HN 0.676 nan 8.240 nan 0.000 0.466 504 L N 0.727 121.901 121.223 -0.082 0.000 2.599 504 L HA 0.353 4.693 4.340 -0.001 0.000 0.230 504 L C 1.789 178.620 176.870 -0.065 0.000 1.141 504 L CA 0.141 54.936 54.840 -0.074 0.000 0.877 504 L CB -1.326 40.611 42.059 -0.202 0.000 1.009 504 L HN 0.720 nan 8.230 nan 0.000 0.447 505 G N 0.924 109.678 108.800 -0.078 0.000 2.584 505 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.229 505 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.229 505 G C -0.374 174.496 174.900 -0.050 0.000 1.320 505 G CA -0.610 44.466 45.100 -0.040 0.000 0.891 505 G HN 0.330 nan 8.290 nan 0.000 0.573 506 E N 0.201 120.401 120.200 -0.001 0.000 2.415 506 E HA 0.271 4.621 4.350 -0.001 0.000 0.263 506 E C 1.500 178.125 176.600 0.042 0.000 0.995 506 E CA -0.015 56.394 56.400 0.014 0.000 0.915 506 E CB 1.185 30.906 29.700 0.034 0.000 0.951 506 E HN 0.604 nan 8.360 nan 0.000 0.449 507 L N 4.982 126.215 121.223 0.018 0.000 2.046 507 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 507 L C 2.032 178.996 176.870 0.158 0.000 1.077 507 L CA 1.799 56.673 54.840 0.056 0.000 0.747 507 L CB -0.129 41.934 42.059 0.007 0.000 0.896 507 L HN 0.476 nan 8.230 nan 0.000 0.432 508 R N -0.772 119.803 120.500 0.125 0.000 2.080 508 R HA -0.149 4.190 4.340 -0.001 0.000 0.236 508 R C 2.238 178.617 176.300 0.131 0.000 1.137 508 R CA 1.820 58.001 56.100 0.134 0.000 0.943 508 R CB -0.773 29.602 30.300 0.126 0.000 0.846 508 R HN 0.417 nan 8.270 nan 0.000 0.431 509 S N 0.691 116.465 115.700 0.122 0.000 2.382 509 S HA -0.152 4.318 4.470 -0.001 0.000 0.228 509 S C 1.540 176.222 174.600 0.137 0.000 1.027 509 S CA 1.123 59.388 58.200 0.108 0.000 0.991 509 S CB -0.337 62.919 63.200 0.094 0.000 0.823 509 S HN 0.283 nan 8.310 nan 0.000 0.469 510 F N 2.473 122.435 119.950 0.021 0.000 2.095 510 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 510 F C 1.797 177.625 175.800 0.046 0.000 1.104 510 F CA 1.294 59.308 58.000 0.023 0.000 1.232 510 F CB -0.377 38.622 39.000 -0.002 0.000 0.987 510 F HN 0.086 nan 8.300 nan 0.000 0.475 511 L N -0.255 121.054 121.223 0.142 0.000 2.131 511 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 511 L C 2.430 179.283 176.870 -0.028 0.000 1.092 511 L CA 1.396 56.270 54.840 0.058 0.000 0.759 511 L CB -0.796 41.353 42.059 0.151 0.000 0.903 511 L HN 0.265 nan 8.230 nan 0.000 0.435 512 Q N -0.674 119.123 119.800 -0.006 0.000 2.049 512 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 512 Q C 2.324 178.271 176.000 -0.089 0.000 0.971 512 Q CA 1.258 57.040 55.803 -0.036 0.000 0.833 512 Q CB -0.150 28.594 28.738 0.010 0.000 0.896 512 Q HN 0.303 nan 8.270 nan 0.000 0.434 513 V N 1.060 120.922 119.914 -0.087 0.000 2.626 513 V HA -0.184 3.936 4.120 -0.001 0.000 0.252 513 V C 1.447 177.452 176.094 -0.148 0.000 1.067 513 V CA 1.523 63.768 62.300 -0.091 0.000 1.081 513 V CB -0.343 31.433 31.823 -0.078 0.000 0.686 513 V HN 0.272 nan 8.190 nan 0.000 0.468 514 R N -0.160 120.186 120.500 -0.257 0.000 2.609 514 R HA 0.156 4.496 4.340 -0.001 0.000 0.326 514 R C 1.751 177.899 176.300 -0.253 0.000 1.090 514 R CA -0.208 55.729 56.100 -0.272 0.000 1.072 514 R CB 0.019 30.041 30.300 -0.462 0.000 1.330 514 R HN 0.438 nan 8.270 nan 0.000 0.572 515 K N 0.563 120.760 120.400 -0.339 0.000 2.113 515 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 515 K C 0.430 176.529 176.600 -0.835 0.000 1.047 515 K CA 1.691 57.563 56.287 -0.691 0.000 0.928 515 K CB 0.088 32.016 32.500 -0.953 0.000 0.716 515 K HN 0.212 nan 8.250 nan 0.000 0.446 516 Y N -0.401 119.772 120.300 -0.211 0.000 2.467 516 Y HA 0.159 4.708 4.550 -0.001 0.000 0.250 516 Y C 1.595 177.430 175.900 -0.108 0.000 1.155 516 Y CA 0.072 58.074 58.100 -0.164 0.000 1.249 516 Y CB 0.890 39.271 38.460 -0.131 0.000 1.146 516 Y HN 0.144 nan 8.280 nan 0.000 0.524 517 S N -1.653 114.034 115.700 -0.021 0.000 2.549 517 S HA 0.270 4.740 4.470 -0.001 0.000 0.225 517 S C 0.197 174.782 174.600 -0.024 0.000 1.039 517 S CA -0.249 57.942 58.200 -0.014 0.000 0.942 517 S CB 0.317 63.503 63.200 -0.023 0.000 0.881 517 S HN 0.112 nan 8.310 nan 0.000 0.503 518 L N 4.183 125.380 121.223 -0.044 0.000 2.281 518 L HA 0.375 4.714 4.340 -0.001 0.000 0.285 518 L C -0.441 176.426 176.870 -0.004 0.000 1.074 518 L CA -0.740 54.095 54.840 -0.008 0.000 0.817 518 L CB 0.759 42.830 42.059 0.020 0.000 1.168 518 L HN 0.281 nan 8.230 nan 0.000 0.434 519 D N 2.308 122.700 120.400 -0.014 0.000 2.358 519 D HA 0.015 4.654 4.640 -0.001 0.000 0.244 519 D C 0.907 177.179 176.300 -0.046 0.000 1.163 519 D CA -0.635 53.352 54.000 -0.021 0.000 0.945 519 D CB 0.956 41.744 40.800 -0.020 0.000 1.152 519 D HN 0.257 nan 8.370 nan 0.000 0.451 520 L N 1.312 122.511 121.223 -0.039 0.000 2.079 520 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 520 L C 2.133 178.949 176.870 -0.090 0.000 1.081 520 L CA 2.363 57.168 54.840 -0.059 0.000 0.752 520 L CB -1.160 40.873 42.059 -0.044 0.000 0.896 520 L HN 0.618 nan 8.230 nan 0.000 0.433 521 A N -1.653 121.118 122.820 -0.081 0.000 1.940 521 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 521 A C 2.395 179.885 177.584 -0.156 0.000 1.176 521 A CA 1.993 53.974 52.037 -0.093 0.000 0.631 521 A CB -0.835 18.125 19.000 -0.067 0.000 0.814 521 A HN 0.546 nan 8.150 nan 0.000 0.446 522 S N -0.177 115.400 115.700 -0.204 0.000 2.371 522 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 522 S C 1.810 175.956 174.600 -0.756 0.000 1.029 522 S CA 1.278 59.226 58.200 -0.419 0.000 0.978 522 S CB -0.423 62.590 63.200 -0.311 0.000 0.833 522 S HN 0.534 nan 8.310 nan 0.000 0.466 523 L N 1.085 122.047 121.223 -0.435 0.000 2.046 523 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 523 L C 2.196 178.952 176.870 -0.189 0.000 1.077 523 L CA 1.233 55.893 54.840 -0.301 0.000 0.747 523 L CB -0.696 41.281 42.059 -0.136 0.000 0.896 523 L HN 0.294 nan 8.230 nan 0.000 0.432 524 I N -0.436 120.048 120.570 -0.144 0.000 2.315 524 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 524 I C 2.544 178.664 176.117 0.005 0.000 1.117 524 I CA 0.832 62.103 61.300 -0.048 0.000 1.404 524 I CB -0.235 37.737 38.000 -0.046 0.000 1.071 524 I HN 0.216 nan 8.210 nan 0.000 0.419 525 L N 0.567 121.746 121.223 -0.073 0.000 2.013 525 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 525 L C 2.472 179.449 176.870 0.179 0.000 1.073 525 L CA 2.113 56.972 54.840 0.032 0.000 0.753 525 L CB -0.818 41.212 42.059 -0.047 0.000 0.890 525 L HN 0.137 nan 8.230 nan 0.000 0.432 526 Y N 0.006 120.359 120.300 0.089 0.000 2.181 526 Y HA -0.135 4.414 4.550 -0.001 0.000 0.288 526 Y C 2.657 178.613 175.900 0.092 0.000 1.146 526 Y CA 0.730 58.871 58.100 0.068 0.000 1.164 526 Y CB -1.725 36.782 38.460 0.078 0.000 0.982 526 Y HN 0.321 nan 8.280 nan 0.000 0.515 527 A N -0.560 122.424 122.820 0.273 0.000 1.902 527 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 527 A C 2.190 179.974 177.584 0.332 0.000 1.181 527 A CA 1.711 53.921 52.037 0.288 0.000 0.623 527 A CB -1.418 17.682 19.000 0.167 0.000 0.818 527 A HN 0.542 nan 8.150 nan 0.000 0.443 528 Y N 0.566 120.947 120.300 0.135 0.000 2.200 528 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 528 Y C 2.435 178.340 175.900 0.009 0.000 1.137 528 Y CA 2.199 60.351 58.100 0.086 0.000 1.163 528 Y CB -0.486 37.997 38.460 0.039 0.000 0.988 528 Y HN 0.441 nan 8.280 nan 0.000 0.518 529 Q N 0.097 119.798 119.800 -0.165 0.000 2.084 529 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 529 Q C 2.327 178.085 176.000 -0.404 0.000 0.978 529 Q CA 2.049 57.530 55.803 -0.537 0.000 0.844 529 Q CB -0.283 28.061 28.738 -0.656 0.000 0.898 529 Q HN 0.524 nan 8.270 nan 0.000 0.426 530 L N 0.622 121.753 121.223 -0.154 0.000 2.046 530 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 530 L C 2.708 179.357 176.870 -0.368 0.000 1.077 530 L CA 1.384 56.151 54.840 -0.122 0.000 0.747 530 L CB -0.710 41.438 42.059 0.149 0.000 0.896 530 L HN 0.313 nan 8.230 nan 0.000 0.432 531 S N -0.878 114.600 115.700 -0.370 0.000 2.399 531 S HA -0.198 4.271 4.470 -0.001 0.000 0.231 531 S C 2.077 176.413 174.600 -0.440 0.000 1.022 531 S CA 1.496 59.379 58.200 -0.529 0.000 0.983 531 S CB -0.904 62.172 63.200 -0.206 0.000 0.803 531 S HN 0.601 nan 8.310 nan 0.000 0.480 532 T N 0.171 114.464 114.554 -0.434 0.000 2.777 532 T HA 0.138 4.488 4.350 -0.001 0.000 0.266 532 T C 2.025 176.505 174.700 -0.367 0.000 1.040 532 T CA 1.174 63.103 62.100 -0.286 0.000 1.141 532 T CB -0.980 67.780 68.868 -0.180 0.000 0.868 532 T HN 0.572 nan 8.240 nan 0.000 0.444 533 A N 1.515 124.074 122.820 -0.435 0.000 1.933 533 A HA 0.194 4.513 4.320 -0.001 0.000 0.218 533 A C 2.451 179.720 177.584 -0.525 0.000 1.175 533 A CA 1.331 52.979 52.037 -0.647 0.000 0.628 533 A CB -0.847 17.962 19.000 -0.317 0.000 0.814 533 A HN 0.554 nan 8.150 nan 0.000 0.444 534 L N -1.040 119.790 121.223 -0.656 0.000 2.109 534 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 534 L C 3.041 179.442 176.870 -0.780 0.000 1.086 534 L CA 0.811 55.054 54.840 -0.995 0.000 0.760 534 L CB -0.455 40.462 42.059 -1.903 0.000 0.910 534 L HN 0.413 nan 8.230 nan 0.000 0.437 535 A N -0.452 122.087 122.820 -0.467 0.000 1.933 535 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 535 A C 2.200 179.739 177.584 -0.076 0.000 1.175 535 A CA 1.523 53.490 52.037 -0.117 0.000 0.628 535 A CB -0.864 18.123 19.000 -0.021 0.000 0.814 535 A HN 0.503 nan 8.150 nan 0.000 0.444 536 Y N 0.512 120.653 120.300 -0.265 0.000 2.145 536 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 536 Y C 1.938 177.754 175.900 -0.141 0.000 1.145 536 Y CA 1.988 59.970 58.100 -0.196 0.000 1.148 536 Y CB -0.257 37.978 38.460 -0.375 0.000 0.981 536 Y HN 0.208 nan 8.280 nan 0.000 0.507 537 L N 0.306 121.348 121.223 -0.301 0.000 2.083 537 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 537 L C 2.570 179.377 176.870 -0.105 0.000 1.083 537 L CA 1.891 56.565 54.840 -0.276 0.000 0.752 537 L CB -0.613 41.344 42.059 -0.169 0.000 0.899 537 L HN 0.363 nan 8.230 nan 0.000 0.433 538 E N 0.278 120.438 120.200 -0.067 0.000 2.077 538 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 538 E C 2.260 178.871 176.600 0.018 0.000 0.989 538 E CA 1.492 57.926 56.400 0.057 0.000 0.800 538 E CB 0.054 29.871 29.700 0.196 0.000 0.746 538 E HN 0.467 nan 8.360 nan 0.000 0.452 539 S N 0.000 115.679 115.700 -0.035 0.000 2.442 539 S HA -0.087 4.382 4.470 -0.001 0.000 0.236 539 S C 1.645 176.206 174.600 -0.066 0.000 1.007 539 S CA 0.715 58.893 58.200 -0.037 0.000 0.965 539 S CB -0.060 63.123 63.200 -0.028 0.000 0.773 539 S HN 0.095 nan 8.310 nan 0.000 0.504 540 K N 0.933 121.256 120.400 -0.130 0.000 2.444 540 K HA 0.222 4.541 4.320 -0.001 0.000 0.193 540 K C 0.152 176.784 176.600 0.053 0.000 1.024 540 K CA -0.029 56.211 56.287 -0.078 0.000 1.077 540 K CB -0.136 32.277 32.500 -0.146 0.000 0.833 540 K HN 0.479 nan 8.250 nan 0.000 0.517 541 R N -0.055 120.480 120.500 0.057 0.000 3.525 541 R HA -0.199 4.141 4.340 -0.001 0.000 0.276 541 R C -0.518 175.866 176.300 0.140 0.000 1.116 541 R CA 0.431 56.580 56.100 0.081 0.000 0.745 541 R CB -2.462 27.873 30.300 0.058 0.000 1.185 541 R HN 0.110 nan 8.270 nan 0.000 0.454 542 F N 0.353 120.314 119.950 0.020 0.000 2.426 542 F HA 0.417 4.944 4.527 0.000 0.000 0.348 542 F C 0.173 175.996 175.800 0.038 0.000 1.124 542 F CA -0.915 57.115 58.000 0.050 0.000 1.008 542 F CB 1.246 40.308 39.000 0.103 0.000 1.139 542 F HN -0.198 nan 8.300 nan 0.000 0.452 543 V N 7.223 126.793 119.914 -0.573 0.000 2.383 543 V HA 0.074 4.194 4.120 -0.001 0.000 0.275 543 V C 0.837 176.604 176.094 -0.544 0.000 1.036 543 V CA -0.125 61.980 62.300 -0.326 0.000 0.889 543 V CB 1.031 32.765 31.823 -0.149 0.000 0.985 543 V HN 0.980 nan 8.190 nan 0.000 0.459 544 H N 4.890 123.845 119.070 -0.192 0.000 2.363 544 H HA -0.002 4.553 4.556 -0.001 0.000 0.301 544 H C 1.611 176.909 175.328 -0.051 0.000 1.074 544 H CA 1.813 57.840 56.048 -0.036 0.000 1.354 544 H CB 0.153 29.969 29.762 0.089 0.000 1.397 544 H HN 0.684 nan 8.280 nan 0.000 0.516 545 R N -1.227 119.405 120.500 0.219 0.000 3.922 545 R HA -0.193 4.147 4.340 -0.001 0.000 0.447 545 R C -0.581 175.863 176.300 0.240 0.000 1.035 545 R CA 1.136 57.327 56.100 0.151 0.000 1.289 545 R CB -1.733 28.422 30.300 -0.241 0.000 1.906 545 R HN 0.425 nan 8.270 nan 0.000 0.540 546 D N 0.175 120.869 120.400 0.490 0.000 3.216 546 D HA 0.263 4.903 4.640 -0.001 0.000 0.348 546 D C -0.634 175.780 176.300 0.190 0.000 1.407 546 D CA -0.288 53.885 54.000 0.288 0.000 0.744 546 D CB 0.273 41.176 40.800 0.172 0.000 1.264 546 D HN 0.163 nan 8.370 nan 0.000 0.543 547 I N 1.408 122.034 120.570 0.095 0.000 2.471 547 I HA 0.572 4.741 4.170 -0.001 0.000 0.286 547 I C 0.479 176.659 176.117 0.104 0.000 1.079 547 I CA 0.036 61.321 61.300 -0.026 0.000 1.398 547 I CB 1.147 39.199 38.000 0.087 0.000 1.403 547 I HN 0.210 nan 8.210 nan 0.000 0.530 548 A N 4.448 127.294 122.820 0.044 0.000 2.583 548 A HA 0.667 4.986 4.320 -0.001 0.000 0.292 548 A C 0.213 177.855 177.584 0.096 0.000 1.045 548 A CA -0.057 52.003 52.037 0.039 0.000 0.672 548 A CB 0.490 19.144 19.000 -0.577 0.000 1.283 548 A HN 0.722 nan 8.150 nan 0.000 0.419 549 A N 0.710 123.656 122.820 0.211 0.000 2.015 549 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 549 A C 1.897 179.536 177.584 0.090 0.000 1.163 549 A CA 1.752 53.887 52.037 0.163 0.000 0.646 549 A CB -0.531 18.597 19.000 0.213 0.000 0.806 549 A HN 1.132 nan 8.150 nan 0.000 0.448 550 R N -0.546 119.983 120.500 0.050 0.000 2.241 550 R HA -0.040 4.299 4.340 -0.001 0.000 0.224 550 R C -0.035 176.265 176.300 0.000 0.000 1.101 550 R CA 1.506 57.614 56.100 0.013 0.000 0.995 550 R CB -0.402 29.874 30.300 -0.039 0.000 0.870 550 R HN 0.326 nan 8.270 nan 0.000 0.463 551 N N 0.787 119.487 118.700 -0.000 0.000 2.273 551 N HA 0.146 4.885 4.740 -0.001 0.000 0.231 551 N C -1.046 174.480 175.510 0.027 0.000 1.134 551 N CA 0.011 53.075 53.050 0.023 0.000 0.856 551 N CB 1.391 39.910 38.487 0.053 0.000 1.068 551 N HN -0.034 nan 8.380 nan 0.000 0.510 552 V N 1.357 121.280 119.914 0.015 0.000 2.604 552 V HA 0.495 4.615 4.120 -0.001 0.000 0.305 552 V C 0.057 176.131 176.094 -0.033 0.000 1.043 552 V CA -0.780 61.517 62.300 -0.004 0.000 0.888 552 V CB 2.538 34.364 31.823 0.004 0.000 0.995 552 V HN -0.029 nan 8.190 nan 0.000 0.429 553 L N 3.639 124.828 121.223 -0.057 0.000 2.322 553 L HA 0.721 5.060 4.340 -0.001 0.000 0.269 553 L C -0.805 175.960 176.870 -0.174 0.000 1.012 553 L CA -1.035 53.749 54.840 -0.093 0.000 0.815 553 L CB 2.207 44.228 42.059 -0.062 0.000 1.295 553 L HN 0.323 nan 8.230 nan 0.000 0.438 554 V N 0.758 120.522 119.914 -0.250 0.000 2.378 554 V HA 0.204 4.323 4.120 -0.001 0.000 0.288 554 V C 0.524 176.445 176.094 -0.289 0.000 1.016 554 V CA -0.109 61.944 62.300 -0.412 0.000 0.840 554 V CB 1.297 32.638 31.823 -0.802 0.000 0.994 554 V HN 0.884 nan 8.190 nan 0.000 0.431 555 S N 2.697 118.274 115.700 -0.205 0.000 2.406 555 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 555 S C 0.797 175.332 174.600 -0.108 0.000 1.030 555 S CA 0.914 59.041 58.200 -0.120 0.000 0.958 555 S CB 0.188 63.346 63.200 -0.070 0.000 0.811 555 S HN 0.968 nan 8.310 nan 0.000 0.489 556 S N -0.383 115.243 115.700 -0.123 0.000 2.672 556 S HA 0.365 4.835 4.470 -0.001 0.000 0.271 556 S C -0.117 174.457 174.600 -0.044 0.000 1.171 556 S CA -0.853 57.313 58.200 -0.057 0.000 0.817 556 S CB 0.510 63.715 63.200 0.008 0.000 1.150 556 S HN 0.171 nan 8.310 nan 0.000 0.478 557 N N 0.986 119.739 118.700 0.089 0.000 2.348 557 N HA -0.109 4.631 4.740 -0.001 0.000 0.185 557 N C 0.059 175.754 175.510 0.308 0.000 1.019 557 N CA 1.447 54.650 53.050 0.254 0.000 0.880 557 N CB -0.185 38.460 38.487 0.263 0.000 0.965 557 N HN 0.740 nan 8.380 nan 0.000 0.437 558 D N -0.905 119.621 120.400 0.210 0.000 2.538 558 D HA 0.129 4.769 4.640 -0.001 0.000 0.231 558 D C -0.791 175.652 176.300 0.238 0.000 1.229 558 D CA -0.450 53.699 54.000 0.248 0.000 0.828 558 D CB -0.408 40.486 40.800 0.156 0.000 1.035 558 D HN -0.017 nan 8.370 nan 0.000 0.495 559 C N 1.234 120.632 119.300 0.163 0.000 2.817 559 C HA 0.632 5.092 4.460 -0.001 0.000 0.385 559 C C -0.761 174.219 174.990 -0.017 0.000 1.050 559 C CA -0.556 58.546 59.018 0.140 0.000 1.245 559 C CB 0.219 28.028 27.740 0.115 0.000 1.706 559 C HN 0.260 nan 8.230 nan 0.000 0.488 560 V N 3.693 123.606 119.914 -0.002 0.000 2.881 560 V HA 0.795 4.915 4.120 -0.001 0.000 0.316 560 V C -0.777 175.361 176.094 0.074 0.000 1.070 560 V CA -0.568 61.665 62.300 -0.113 0.000 0.976 560 V CB 1.868 33.529 31.823 -0.270 0.000 1.038 560 V HN 0.869 nan 8.190 nan 0.000 0.446 561 K N 2.624 123.030 120.400 0.009 0.000 2.502 561 K HA 0.587 4.907 4.320 -0.001 0.000 0.257 561 K C -1.369 175.237 176.600 0.009 0.000 0.938 561 K CA -0.829 55.488 56.287 0.051 0.000 0.819 561 K CB 2.741 35.251 32.500 0.016 0.000 1.333 561 K HN 0.655 nan 8.250 nan 0.000 0.434 562 L N 1.884 123.113 121.223 0.010 0.000 2.453 562 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 562 L C 1.064 177.945 176.870 0.019 0.000 1.182 562 L CA 0.031 54.872 54.840 0.001 0.000 0.858 562 L CB 0.432 42.478 42.059 -0.022 0.000 1.120 562 L HN 0.816 nan 8.230 nan 0.000 0.474 563 G N 1.116 109.941 108.800 0.041 0.000 2.525 563 G HA2 0.491 4.450 3.960 -0.001 0.000 0.287 563 G HA3 0.491 4.450 3.960 -0.001 0.000 0.287 563 G C -0.856 174.078 174.900 0.057 0.000 1.350 563 G CA -0.191 44.932 45.100 0.038 0.000 1.039 563 G HN 0.759 nan 8.290 nan 0.000 0.513 585 P HA 0.280 nan 4.420 nan 0.000 0.226 585 P C 1.261 178.776 177.300 0.359 0.000 1.783 585 P CA -0.139 63.090 63.100 0.213 0.000 0.980 585 P CB 0.076 31.810 31.700 0.058 0.000 1.967 586 I N 1.075 121.788 120.570 0.238 0.000 2.145 586 I HA -0.272 3.897 4.170 -0.001 0.000 0.244 586 I C 1.886 178.100 176.117 0.163 0.000 1.075 586 I CA 1.700 63.084 61.300 0.141 0.000 1.332 586 I CB -1.062 36.962 38.000 0.040 0.000 1.033 586 I HN 0.231 nan 8.210 nan 0.000 0.410 587 K N -0.966 119.579 120.400 0.243 0.000 2.442 587 K HA -0.167 4.152 4.320 -0.001 0.000 0.198 587 K C 1.811 178.460 176.600 0.081 0.000 1.044 587 K CA 0.917 57.267 56.287 0.105 0.000 0.948 587 K CB -0.047 32.458 32.500 0.009 0.000 0.762 587 K HN 0.465 nan 8.250 nan 0.000 0.472 588 W N 0.081 121.506 121.300 0.207 0.000 3.103 588 W HA 0.247 4.905 4.660 -0.002 0.000 0.325 588 W C 0.243 176.955 176.519 0.320 0.000 1.170 588 W CA -0.425 57.084 57.345 0.272 0.000 1.712 588 W CB 0.291 29.891 29.460 0.234 0.000 1.068 588 W HN 0.014 nan 8.180 nan 0.000 0.592 589 M N 0.422 120.238 119.600 0.360 0.000 2.274 589 M HA 0.375 4.854 4.480 -0.001 0.000 0.344 589 M C 0.628 176.684 176.300 -0.406 0.000 1.161 589 M CA -0.183 55.178 55.300 0.103 0.000 1.126 589 M CB 1.204 33.829 32.600 0.041 0.000 1.522 589 M HN -0.267 nan 8.290 nan 0.000 0.461 590 A N 3.465 125.885 122.820 -0.666 0.000 2.386 590 A HA 0.355 4.674 4.320 -0.001 0.000 0.248 590 A C -1.893 175.092 177.584 -0.997 0.000 1.082 590 A CA -1.310 49.889 52.037 -1.397 0.000 0.789 590 A CB -0.415 18.166 19.000 -0.697 0.000 1.025 590 A HN 0.616 nan 8.150 nan 0.000 0.490 591 P HA -0.199 nan 4.420 nan 0.000 0.215 591 P C 1.304 178.251 177.300 -0.587 0.000 1.153 591 P CA 1.657 64.300 63.100 -0.762 0.000 0.853 591 P CB 0.027 31.172 31.700 -0.927 0.000 0.788 592 E N -0.014 119.867 120.200 -0.533 0.000 2.204 592 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 592 E C 1.528 177.910 176.600 -0.364 0.000 0.989 592 E CA 1.386 57.612 56.400 -0.290 0.000 0.824 592 E CB -1.043 28.556 29.700 -0.168 0.000 0.756 592 E HN 0.169 nan 8.360 nan 0.000 0.477 593 S N 1.155 116.538 115.700 -0.528 0.000 2.377 593 S HA 0.046 4.515 4.470 -0.001 0.000 0.223 593 S C 2.174 176.492 174.600 -0.470 0.000 1.030 593 S CA 0.850 58.622 58.200 -0.714 0.000 0.970 593 S CB -0.220 62.480 63.200 -0.835 0.000 0.830 593 S HN 0.213 nan 8.310 nan 0.000 0.473 594 I N 2.267 122.596 120.570 -0.400 0.000 2.179 594 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 594 I C 2.083 177.985 176.117 -0.359 0.000 1.088 594 I CA 1.000 62.118 61.300 -0.303 0.000 1.357 594 I CB -0.375 37.443 38.000 -0.302 0.000 1.051 594 I HN 0.228 nan 8.210 nan 0.000 0.409 595 N N 0.319 118.684 118.700 -0.558 0.000 2.207 595 N HA -0.068 4.671 4.740 -0.001 0.000 0.182 595 N C 1.027 175.984 175.510 -0.921 0.000 1.020 595 N CA 1.428 53.922 53.050 -0.927 0.000 0.858 595 N CB 0.013 37.552 38.487 -1.580 0.000 0.991 595 N HN 0.277 nan 8.380 nan 0.000 0.427 596 F N -0.376 119.485 119.950 -0.150 0.000 2.838 596 F HA 0.428 4.948 4.527 -0.010 0.000 0.329 596 F C 0.253 175.979 175.800 -0.124 0.000 1.116 596 F CA -0.500 57.431 58.000 -0.116 0.000 1.155 596 F CB 0.404 39.338 39.000 -0.110 0.000 1.106 596 F HN -0.308 nan 8.300 nan 0.000 0.538 597 R N 0.963 121.408 120.500 -0.091 0.000 3.641 597 R HA -0.227 4.113 4.340 -0.001 0.000 0.286 597 R C 0.226 176.432 176.300 -0.157 0.000 1.153 597 R CA 0.277 56.325 56.100 -0.087 0.000 0.775 597 R CB -1.772 28.611 30.300 0.139 0.000 1.215 597 R HN 0.420 nan 8.270 nan 0.000 0.474 598 R N 0.481 120.802 120.500 -0.299 0.000 2.265 598 R HA 0.357 4.696 4.340 -0.001 0.000 0.314 598 R C -0.640 175.371 176.300 -0.483 0.000 1.053 598 R CA 0.087 56.059 56.100 -0.214 0.000 0.931 598 R CB 0.411 30.645 30.300 -0.111 0.000 1.024 598 R HN -0.069 nan 8.270 nan 0.000 0.457 599 F N 2.513 122.460 119.950 -0.004 0.000 2.507 599 F HA 0.319 4.846 4.527 0.000 0.000 0.328 599 F C 0.283 176.080 175.800 -0.005 0.000 1.136 599 F CA -0.364 57.633 58.000 -0.005 0.000 0.930 599 F CB 2.324 41.315 39.000 -0.016 0.000 1.166 599 F HN 0.521 nan 8.300 nan 0.000 0.436 600 T N -2.021 112.624 114.554 0.152 0.000 2.778 600 T HA 0.298 4.648 4.350 -0.001 0.000 0.293 600 T C 0.676 175.454 174.700 0.130 0.000 1.144 600 T CA -0.660 61.503 62.100 0.104 0.000 1.010 600 T CB 1.453 70.354 68.868 0.055 0.000 1.325 600 T HN 0.208 nan 8.240 nan 0.000 0.515 601 S N 0.143 115.914 115.700 0.120 0.000 2.400 601 S HA -0.061 4.408 4.470 -0.001 0.000 0.232 601 S C 2.341 177.002 174.600 0.102 0.000 1.025 601 S CA 1.369 59.676 58.200 0.178 0.000 0.993 601 S CB -0.933 62.368 63.200 0.170 0.000 0.808 601 S HN 0.887 nan 8.310 nan 0.000 0.478 602 A N 1.610 124.459 122.820 0.048 0.000 1.930 602 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 602 A C 2.339 179.972 177.584 0.081 0.000 1.175 602 A CA 1.796 53.841 52.037 0.012 0.000 0.627 602 A CB -0.800 18.208 19.000 0.012 0.000 0.815 602 A HN 0.624 nan 8.150 nan 0.000 0.443 603 S N -0.050 115.710 115.700 0.099 0.000 2.406 603 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 603 S C 1.376 176.139 174.600 0.271 0.000 1.020 603 S CA 1.269 59.545 58.200 0.126 0.000 0.965 603 S CB -0.435 62.761 63.200 -0.007 0.000 0.798 603 S HN 0.454 nan 8.310 nan 0.000 0.488 604 D N 1.639 122.215 120.400 0.294 0.000 2.144 604 D HA -0.032 4.608 4.640 -0.001 0.000 0.199 604 D C 2.036 178.616 176.300 0.467 0.000 0.984 604 D CA 0.861 55.116 54.000 0.424 0.000 0.834 604 D CB -0.509 40.602 40.800 0.518 0.000 0.955 604 D HN 0.313 nan 8.370 nan 0.000 0.465 605 V N 0.730 120.724 119.914 0.133 0.000 2.343 605 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 605 V C 2.146 178.380 176.094 0.234 0.000 1.051 605 V CA 1.246 63.479 62.300 -0.112 0.000 1.036 605 V CB -0.416 31.182 31.823 -0.376 0.000 0.654 605 V HN 0.407 nan 8.190 nan 0.000 0.451 606 W N 0.573 121.956 121.300 0.139 0.000 2.335 606 W HA -0.227 4.434 4.660 0.002 0.000 0.311 606 W C 2.343 179.097 176.519 0.391 0.000 1.213 606 W CA 2.209 59.719 57.345 0.275 0.000 1.274 606 W CB -0.474 29.113 29.460 0.210 0.000 1.148 606 W HN 0.262 nan 8.180 nan 0.000 0.498 607 M N -0.827 119.201 119.600 0.713 0.000 2.159 607 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 607 M C 2.295 178.932 176.300 0.561 0.000 1.063 607 M CA 1.964 57.659 55.300 0.659 0.000 1.110 607 M CB -1.205 31.729 32.600 0.556 0.000 1.374 607 M HN -0.062 nan 8.290 nan 0.000 0.411 608 F N 1.163 121.334 119.950 0.369 0.000 2.171 608 F HA -0.089 4.437 4.527 -0.002 0.000 0.300 608 F C 2.217 178.145 175.800 0.213 0.000 1.090 608 F CA 1.503 59.683 58.000 0.301 0.000 1.293 608 F CB -0.387 38.862 39.000 0.414 0.000 1.013 608 F HN 0.097 nan 8.300 nan 0.000 0.486 609 G N 0.116 108.920 108.800 0.007 0.000 2.469 609 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.219 609 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.219 609 G C 1.631 176.606 174.900 0.125 0.000 1.150 609 G CA 1.318 46.239 45.100 -0.298 0.000 0.763 609 G HN 0.340 nan 8.290 nan 0.000 0.561 610 V N 0.060 120.230 119.914 0.428 0.000 2.358 610 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 610 V C 2.925 179.215 176.094 0.326 0.000 1.047 610 V CA 1.539 64.043 62.300 0.340 0.000 1.035 610 V CB -0.706 31.189 31.823 0.120 0.000 0.658 610 V HN 0.576 nan 8.190 nan 0.000 0.452 611 C N 0.057 119.548 119.300 0.319 0.000 2.413 611 C HA -0.230 4.229 4.460 -0.001 0.000 0.276 611 C C 2.863 177.906 174.990 0.089 0.000 1.248 611 C CA 1.643 60.820 59.018 0.266 0.000 1.742 611 C CB -0.859 27.037 27.740 0.261 0.000 2.017 611 C HN 0.556 nan 8.230 nan 0.000 0.481 612 M N -1.285 118.220 119.600 -0.158 0.000 2.117 612 M HA -0.153 4.327 4.480 -0.001 0.000 0.262 612 M C 2.083 178.395 176.300 0.020 0.000 1.065 612 M CA 2.179 57.371 55.300 -0.180 0.000 1.114 612 M CB -0.676 31.682 32.600 -0.404 0.000 1.361 612 M HN 0.720 nan 8.290 nan 0.000 0.408 613 W N 1.878 123.152 121.300 -0.044 0.000 2.335 613 W HA -0.201 4.461 4.660 0.002 0.000 0.311 613 W C 2.022 178.527 176.519 -0.024 0.000 1.213 613 W CA 1.815 59.172 57.345 0.020 0.000 1.274 613 W CB -0.136 29.408 29.460 0.141 0.000 1.148 613 W HN 0.206 nan 8.180 nan 0.000 0.498 614 E N 0.078 120.469 120.200 0.317 0.000 2.085 614 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 614 E C 2.084 178.661 176.600 -0.039 0.000 0.994 614 E CA 1.993 58.489 56.400 0.160 0.000 0.801 614 E CB -0.541 29.345 29.700 0.310 0.000 0.743 614 E HN 0.397 nan 8.360 nan 0.000 0.453 615 I N 0.877 121.445 120.570 -0.003 0.000 2.202 615 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 615 I C 2.174 178.167 176.117 -0.207 0.000 1.091 615 I CA 0.694 61.981 61.300 -0.022 0.000 1.368 615 I CB -0.113 37.925 38.000 0.063 0.000 1.058 615 I HN 0.159 nan 8.210 nan 0.000 0.410 616 L N 0.008 121.060 121.223 -0.285 0.000 2.376 616 L HA -0.075 4.264 4.340 -0.001 0.000 0.219 616 L C 2.004 178.445 176.870 -0.716 0.000 1.133 616 L CA 1.258 55.840 54.840 -0.430 0.000 0.816 616 L CB -0.572 41.303 42.059 -0.307 0.000 0.933 616 L HN 0.367 nan 8.230 nan 0.000 0.449 617 M N -1.051 118.116 119.600 -0.722 0.000 2.494 617 M HA 0.088 4.568 4.480 -0.001 0.000 0.232 617 M C 0.165 176.199 176.300 -0.443 0.000 1.137 617 M CA 0.158 55.032 55.300 -0.710 0.000 1.012 617 M CB -0.623 31.387 32.600 -0.983 0.000 1.567 617 M HN 0.267 nan 8.290 nan 0.000 0.486 618 H N -0.503 118.451 119.070 -0.193 0.000 2.839 618 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 618 H C 1.157 176.440 175.328 -0.076 0.000 1.224 618 H CA 0.807 56.776 56.048 -0.133 0.000 1.144 618 H CB -2.282 27.358 29.762 -0.204 0.000 1.372 618 H HN 0.671 nan 8.280 nan 0.000 0.408 619 G N -1.153 107.654 108.800 0.012 0.000 2.132 619 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.234 619 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.234 619 G C 0.278 175.231 174.900 0.088 0.000 0.989 619 G CA 0.127 45.274 45.100 0.080 0.000 0.676 619 G HN 0.474 nan 8.290 nan 0.000 0.522 620 V N 1.744 121.679 119.914 0.036 0.000 2.583 620 V HA 0.353 4.473 4.120 -0.001 0.000 0.287 620 V C 1.062 177.281 176.094 0.209 0.000 1.051 620 V CA -0.266 62.083 62.300 0.083 0.000 1.010 620 V CB 1.310 33.140 31.823 0.011 0.000 0.988 620 V HN 0.420 nan 8.190 nan 0.000 0.478 621 K N 6.134 126.673 120.400 0.233 0.000 2.168 621 K HA 0.398 4.718 4.320 -0.001 0.000 0.258 621 K C -2.544 174.148 176.600 0.152 0.000 1.010 621 K CA -1.567 54.871 56.287 0.253 0.000 0.929 621 K CB 0.228 32.897 32.500 0.280 0.000 0.998 621 K HN 0.374 nan 8.250 nan 0.000 0.479 622 P HA 0.029 nan 4.420 nan 0.000 0.274 622 P C -0.463 176.567 177.300 -0.451 0.000 1.231 622 P CA -0.142 62.536 63.100 -0.703 0.000 0.790 622 P CB 0.051 31.072 31.700 -1.133 0.000 0.951 623 F N -1.956 117.788 119.950 -0.343 0.000 3.074 623 F HA -0.234 4.295 4.527 0.003 0.000 0.287 623 F C 0.418 176.156 175.800 -0.103 0.000 0.932 623 F CA 0.252 58.119 58.000 -0.221 0.000 0.995 623 F CB -2.305 36.546 39.000 -0.250 0.000 0.966 623 F HN 0.299 nan 8.300 nan 0.000 0.721 624 Q N 0.497 120.330 119.800 0.055 0.000 2.330 624 Q HA 0.423 4.763 4.340 -0.001 0.000 0.279 624 Q C 1.257 177.302 176.000 0.076 0.000 1.024 624 Q CA 0.751 56.601 55.803 0.078 0.000 0.900 624 Q CB 0.799 29.584 28.738 0.079 0.000 1.221 624 Q HN 0.567 nan 8.270 nan 0.000 0.396 625 G N 0.688 109.530 108.800 0.070 0.000 2.162 625 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 625 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 625 G C -0.188 174.740 174.900 0.047 0.000 0.976 625 G CA 0.100 45.232 45.100 0.054 0.000 0.655 625 G HN 0.495 nan 8.290 nan 0.000 0.533 626 V N 0.867 120.815 119.914 0.057 0.000 2.513 626 V HA 0.440 4.559 4.120 -0.001 0.000 0.299 626 V C 0.684 176.778 176.094 -0.001 0.000 1.035 626 V CA -1.092 61.222 62.300 0.024 0.000 0.889 626 V CB 1.799 33.643 31.823 0.034 0.000 0.988 626 V HN 0.290 nan 8.190 nan 0.000 0.440 627 K N 2.983 123.369 120.400 -0.024 0.000 2.326 627 K HA 0.161 4.481 4.320 -0.001 0.000 0.275 627 K C 0.742 177.305 176.600 -0.062 0.000 1.018 627 K CA -0.350 55.920 56.287 -0.027 0.000 0.962 627 K CB 0.468 32.950 32.500 -0.029 0.000 0.953 627 K HN 0.507 nan 8.250 nan 0.000 0.475 628 N N 2.125 120.801 118.700 -0.039 0.000 2.060 628 N HA -0.191 4.549 4.740 -0.001 0.000 0.195 628 N C 0.946 176.398 175.510 -0.097 0.000 1.028 628 N CA 1.327 54.343 53.050 -0.057 0.000 0.861 628 N CB -0.194 38.287 38.487 -0.010 0.000 1.029 628 N HN 0.488 nan 8.380 nan 0.000 0.428 629 N N 0.848 119.503 118.700 -0.075 0.000 2.519 629 N HA -0.090 4.650 4.740 -0.001 0.000 0.186 629 N C 0.139 175.584 175.510 -0.109 0.000 1.062 629 N CA 0.715 53.714 53.050 -0.085 0.000 0.910 629 N CB -0.046 38.406 38.487 -0.060 0.000 0.958 629 N HN 0.316 nan 8.380 nan 0.000 0.445 630 D N -0.445 119.879 120.400 -0.126 0.000 2.349 630 D HA 0.068 4.707 4.640 -0.001 0.000 0.214 630 D C 1.854 178.020 176.300 -0.224 0.000 1.063 630 D CA 0.017 53.932 54.000 -0.142 0.000 0.847 630 D CB 0.473 41.206 40.800 -0.111 0.000 0.933 630 D HN -0.028 nan 8.370 nan 0.000 0.513 631 V N 1.024 120.756 119.914 -0.303 0.000 2.261 631 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 631 V C 2.390 178.270 176.094 -0.356 0.000 1.047 631 V CA 0.999 63.000 62.300 -0.498 0.000 1.015 631 V CB -0.261 31.222 31.823 -0.567 0.000 0.642 631 V HN 0.149 nan 8.190 nan 0.000 0.446 632 I N 1.365 121.786 120.570 -0.248 0.000 2.264 632 I HA -0.139 4.031 4.170 -0.001 0.000 0.248 632 I C 2.256 178.299 176.117 -0.123 0.000 1.111 632 I CA 1.770 62.961 61.300 -0.182 0.000 1.382 632 I CB -0.910 36.984 38.000 -0.177 0.000 1.060 632 I HN 0.229 nan 8.210 nan 0.000 0.418 633 G N 0.043 108.766 108.800 -0.128 0.000 2.418 633 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 633 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 633 G C 1.857 176.710 174.900 -0.077 0.000 1.158 633 G CA 0.691 45.737 45.100 -0.090 0.000 0.771 633 G HN 0.367 nan 8.290 nan 0.000 0.545 634 R N -0.106 120.328 120.500 -0.110 0.000 2.075 634 R HA 0.092 4.432 4.340 -0.001 0.000 0.232 634 R C 2.583 178.867 176.300 -0.026 0.000 1.126 634 R CA 1.041 57.097 56.100 -0.074 0.000 0.963 634 R CB -0.395 29.841 30.300 -0.106 0.000 0.858 634 R HN 0.367 nan 8.270 nan 0.000 0.435 635 I N 0.997 121.551 120.570 -0.027 0.000 2.226 635 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 635 I C 1.888 178.080 176.117 0.124 0.000 1.100 635 I CA 1.494 62.851 61.300 0.096 0.000 1.374 635 I CB -0.285 37.788 38.000 0.122 0.000 1.057 635 I HN 0.222 nan 8.210 nan 0.000 0.413 636 E N 0.673 120.909 120.200 0.059 0.000 2.204 636 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 636 E C 1.564 178.130 176.600 -0.057 0.000 0.990 636 E CA 0.915 57.303 56.400 -0.021 0.000 0.821 636 E CB -0.224 29.452 29.700 -0.040 0.000 0.750 636 E HN 0.555 nan 8.360 nan 0.000 0.477 637 N N -0.565 118.121 118.700 -0.024 0.000 2.515 637 N HA -0.044 4.696 4.740 -0.001 0.000 0.185 637 N C 0.914 176.422 175.510 -0.002 0.000 1.109 637 N CA 0.287 53.324 53.050 -0.022 0.000 0.903 637 N CB 0.435 38.913 38.487 -0.016 0.000 0.969 637 N HN 0.245 nan 8.380 nan 0.000 0.450 638 G N 1.174 109.987 108.800 0.022 0.000 2.175 638 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 638 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 638 G C -0.214 174.724 174.900 0.063 0.000 0.982 638 G CA -0.260 44.869 45.100 0.050 0.000 0.641 638 G HN 0.365 nan 8.290 nan 0.000 0.527 639 E N 0.634 120.865 120.200 0.051 0.000 2.383 639 E HA 0.582 4.932 4.350 -0.001 0.000 0.264 639 E C 0.512 177.137 176.600 0.042 0.000 1.050 639 E CA -0.049 56.380 56.400 0.048 0.000 0.896 639 E CB 0.584 30.308 29.700 0.039 0.000 0.982 639 E HN 0.196 nan 8.360 nan 0.000 0.424 640 R N 1.346 121.855 120.500 0.016 0.000 2.774 640 R HA 0.373 4.712 4.340 -0.001 0.000 0.272 640 R C -0.660 175.524 176.300 -0.193 0.000 1.000 640 R CA -1.038 54.995 56.100 -0.112 0.000 0.906 640 R CB 0.835 31.144 30.300 0.015 0.000 1.227 640 R HN 0.450 nan 8.270 nan 0.000 0.468 641 L N 4.021 124.883 121.223 -0.601 0.000 2.559 641 L HA 0.067 4.407 4.340 -0.001 0.000 0.282 641 L C -1.538 175.342 176.870 0.016 0.000 1.232 641 L CA -0.742 53.696 54.840 -0.671 0.000 0.885 641 L CB -0.026 41.072 42.059 -1.602 0.000 1.131 641 L HN 0.240 nan 8.230 nan 0.000 0.498 642 P HA 0.044 nan 4.420 nan 0.000 0.276 642 P C -0.559 176.766 177.300 0.042 0.000 1.252 642 P CA -0.825 62.352 63.100 0.128 0.000 0.802 642 P CB 0.861 32.600 31.700 0.065 0.000 1.035 643 M N 2.309 121.534 119.600 -0.625 0.000 2.327 643 M HA 0.118 4.597 4.480 -0.001 0.000 0.353 643 M C -2.156 173.950 176.300 -0.323 0.000 1.539 643 M CA -1.235 53.507 55.300 -0.930 0.000 1.039 643 M CB -0.266 31.762 32.600 -0.953 0.000 1.967 643 M HN 0.145 nan 8.290 nan 0.000 0.459 644 P HA 0.203 nan 4.420 nan 0.000 0.268 644 P C -2.561 174.612 177.300 -0.211 0.000 1.205 644 P CA -0.724 62.192 63.100 -0.306 0.000 0.771 644 P CB -0.230 31.198 31.700 -0.453 0.000 0.858 645 P HA -0.036 nan 4.420 nan 0.000 0.265 645 P C 0.148 177.398 177.300 -0.082 0.000 1.193 645 P CA 0.652 63.695 63.100 -0.095 0.000 0.765 645 P CB 0.054 31.722 31.700 -0.053 0.000 0.823 646 N N -1.738 116.924 118.700 -0.063 0.000 2.936 646 N HA -0.174 4.565 4.740 -0.001 0.000 0.236 646 N C -0.031 175.442 175.510 -0.061 0.000 0.930 646 N CA 0.582 53.605 53.050 -0.045 0.000 0.966 646 N CB -2.121 36.357 38.487 -0.014 0.000 1.090 646 N HN 0.481 nan 8.380 nan 0.000 0.592 647 C N 3.042 122.289 119.300 -0.088 0.000 2.585 647 C HA 0.357 4.816 4.460 -0.001 0.000 0.406 647 C C -1.752 173.216 174.990 -0.037 0.000 1.312 647 C CA -1.167 57.805 59.018 -0.076 0.000 1.924 647 C CB -0.257 27.427 27.740 -0.093 0.000 2.578 647 C HN 0.155 nan 8.230 nan 0.000 0.580 648 P HA 0.139 nan 4.420 nan 0.000 0.265 648 P C -1.768 175.549 177.300 0.028 0.000 1.193 648 P CA -0.844 62.254 63.100 -0.004 0.000 0.765 648 P CB 0.316 32.010 31.700 -0.009 0.000 0.823 649 P HA -0.219 nan 4.420 nan 0.000 0.216 649 P C 1.265 178.610 177.300 0.074 0.000 1.150 649 P CA 1.944 65.091 63.100 0.078 0.000 0.837 649 P CB -0.589 31.142 31.700 0.051 0.000 0.786 650 T N -1.909 112.662 114.554 0.030 0.000 2.788 650 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 650 T C 1.877 176.571 174.700 -0.009 0.000 1.044 650 T CA 1.041 63.144 62.100 0.006 0.000 1.139 650 T CB -1.192 67.674 68.868 -0.003 0.000 0.867 650 T HN -0.033 nan 8.240 nan 0.000 0.454 651 L N -0.196 121.030 121.223 0.005 0.000 2.072 651 L HA 0.154 4.494 4.340 -0.001 0.000 0.205 651 L C 2.347 179.207 176.870 -0.015 0.000 1.079 651 L CA 1.371 56.203 54.840 -0.013 0.000 0.752 651 L CB -1.154 40.900 42.059 -0.009 0.000 0.906 651 L HN 0.308 nan 8.230 nan 0.000 0.436 652 Y N -0.400 119.852 120.300 -0.080 0.000 2.181 652 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 652 Y C 2.927 178.756 175.900 -0.119 0.000 1.146 652 Y CA 1.696 59.748 58.100 -0.080 0.000 1.164 652 Y CB -0.745 37.704 38.460 -0.018 0.000 0.982 652 Y HN 0.346 nan 8.280 nan 0.000 0.515 653 S N -0.247 115.361 115.700 -0.152 0.000 2.374 653 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 653 S C 2.076 176.496 174.600 -0.301 0.000 1.037 653 S CA 1.620 59.679 58.200 -0.234 0.000 1.024 653 S CB -0.788 62.358 63.200 -0.090 0.000 0.861 653 S HN 0.470 nan 8.310 nan 0.000 0.456 654 L N 1.351 122.429 121.223 -0.241 0.000 2.046 654 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 654 L C 2.381 178.987 176.870 -0.439 0.000 1.077 654 L CA 1.906 56.597 54.840 -0.248 0.000 0.747 654 L CB -0.681 41.291 42.059 -0.144 0.000 0.896 654 L HN 0.412 nan 8.230 nan 0.000 0.432 655 M N -1.235 118.012 119.600 -0.587 0.000 2.108 655 M HA -0.220 4.259 4.480 -0.001 0.000 0.261 655 M C 2.111 177.521 176.300 -1.483 0.000 1.066 655 M CA 2.407 57.072 55.300 -1.059 0.000 1.107 655 M CB -0.881 31.133 32.600 -0.977 0.000 1.356 655 M HN 0.527 nan 8.290 nan 0.000 0.406 656 T N -1.637 112.291 114.554 -1.043 0.000 2.915 656 T HA -0.086 4.264 4.350 -0.001 0.000 0.269 656 T C 1.647 176.090 174.700 -0.427 0.000 1.071 656 T CA 0.961 62.666 62.100 -0.659 0.000 1.132 656 T CB -0.311 68.289 68.868 -0.448 0.000 0.878 656 T HN 0.372 nan 8.240 nan 0.000 0.479 657 K N 0.146 120.305 120.400 -0.401 0.000 2.211 657 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 657 K C 2.345 178.790 176.600 -0.258 0.000 1.050 657 K CA 1.211 57.352 56.287 -0.244 0.000 0.945 657 K CB -0.430 31.954 32.500 -0.192 0.000 0.732 657 K HN 0.408 nan 8.250 nan 0.000 0.451 658 C N -0.206 118.812 119.300 -0.470 0.000 2.456 658 C HA -0.040 4.419 4.460 -0.001 0.000 0.279 658 C C 1.146 175.946 174.990 -0.316 0.000 1.427 658 C CA -0.076 58.693 59.018 -0.416 0.000 1.778 658 C CB -0.715 26.658 27.740 -0.612 0.000 1.842 658 C HN 0.558 nan 8.230 nan 0.000 0.531 659 W N 1.086 122.117 121.300 -0.448 0.000 3.015 659 W HA 0.547 5.207 4.660 0.001 0.000 0.429 659 W C 0.745 177.171 176.519 -0.155 0.000 0.976 659 W CA -1.502 55.367 57.345 -0.793 0.000 2.086 659 W CB -1.258 27.587 29.460 -1.024 0.000 1.125 659 W HN 0.176 nan 8.180 nan 0.000 0.721 660 A N 0.407 123.331 122.820 0.173 0.000 2.520 660 A HA -0.042 4.277 4.320 -0.001 0.000 0.245 660 A C 0.811 178.648 177.584 0.421 0.000 1.072 660 A CA 0.085 52.266 52.037 0.241 0.000 0.761 660 A CB 0.246 19.327 19.000 0.135 0.000 1.004 660 A HN 0.392 nan 8.150 nan 0.000 0.499 661 Y N 1.741 122.211 120.300 0.283 0.000 2.181 661 Y HA -0.134 4.414 4.550 -0.003 0.000 0.288 661 Y C 1.094 177.084 175.900 0.150 0.000 1.146 661 Y CA 2.135 60.381 58.100 0.244 0.000 1.164 661 Y CB 0.236 38.784 38.460 0.146 0.000 0.982 661 Y HN 0.701 nan 8.280 nan 0.000 0.515 662 D N 0.654 121.213 120.400 0.266 0.000 2.325 662 D HA 0.058 4.697 4.640 -0.001 0.000 0.251 662 D C -1.857 174.498 176.300 0.091 0.000 1.196 662 D CA -2.347 51.742 54.000 0.148 0.000 0.866 662 D CB 1.336 42.222 40.800 0.143 0.000 1.101 662 D HN 0.089 nan 8.370 nan 0.000 0.476 663 P HA -0.164 nan 4.420 nan 0.000 0.218 663 P C 1.265 178.585 177.300 0.032 0.000 1.148 663 P CA 1.036 64.157 63.100 0.035 0.000 0.822 663 P CB -0.017 31.679 31.700 -0.008 0.000 0.784 664 S N -1.126 114.591 115.700 0.029 0.000 2.507 664 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 664 S C 1.718 176.332 174.600 0.024 0.000 0.988 664 S CA 0.508 58.721 58.200 0.022 0.000 0.944 664 S CB -0.654 62.559 63.200 0.021 0.000 0.762 664 S HN -0.028 nan 8.310 nan 0.000 0.526 665 R N 1.055 121.579 120.500 0.039 0.000 2.300 665 R HA 0.340 4.680 4.340 -0.001 0.000 0.199 665 R C 0.410 176.721 176.300 0.018 0.000 0.920 665 R CA 0.039 56.159 56.100 0.034 0.000 1.046 665 R CB -0.394 29.938 30.300 0.054 0.000 0.984 665 R HN 0.513 nan 8.270 nan 0.000 0.493 666 R N 1.603 122.113 120.500 0.016 0.000 2.531 666 R HA 0.231 4.570 4.340 -0.001 0.000 0.273 666 R C -2.048 174.219 176.300 -0.054 0.000 1.070 666 R CA -1.605 54.484 56.100 -0.018 0.000 1.112 666 R CB -0.066 30.234 30.300 -0.000 0.000 1.049 666 R HN -0.064 nan 8.270 nan 0.000 0.508 667 P HA 0.059 nan 4.420 nan 0.000 0.272 667 P C -0.547 176.672 177.300 -0.134 0.000 1.223 667 P CA -0.078 62.972 63.100 -0.083 0.000 0.784 667 P CB 0.625 32.277 31.700 -0.080 0.000 0.923 668 R N 0.736 121.179 120.500 -0.094 0.000 2.577 668 R HA 0.201 4.541 4.340 -0.001 0.000 0.269 668 R C 1.299 177.535 176.300 -0.108 0.000 1.084 668 R CA -0.382 55.653 56.100 -0.108 0.000 1.163 668 R CB -0.136 30.155 30.300 -0.014 0.000 1.100 668 R HN 0.409 nan 8.270 nan 0.000 0.547 669 F N 0.355 120.291 119.950 -0.023 0.000 2.216 669 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 669 F C 2.691 178.460 175.800 -0.053 0.000 1.085 669 F CA 1.649 59.605 58.000 -0.073 0.000 1.326 669 F CB -0.510 38.411 39.000 -0.133 0.000 1.027 669 F HN 0.554 nan 8.300 nan 0.000 0.497 670 T N -1.067 113.579 114.554 0.153 0.000 2.833 670 T HA -0.211 4.139 4.350 -0.001 0.000 0.269 670 T C 1.966 176.718 174.700 0.087 0.000 1.054 670 T CA 1.623 63.784 62.100 0.103 0.000 1.135 670 T CB -0.166 68.752 68.868 0.083 0.000 0.869 670 T HN 0.263 nan 8.240 nan 0.000 0.466 671 E N 0.503 120.741 120.200 0.064 0.000 2.072 671 E HA 0.027 4.376 4.350 -0.001 0.000 0.190 671 E C 2.109 178.749 176.600 0.068 0.000 0.982 671 E CA 1.017 57.447 56.400 0.050 0.000 0.803 671 E CB -0.634 29.077 29.700 0.018 0.000 0.755 671 E HN 0.547 nan 8.360 nan 0.000 0.453 672 L N 0.548 121.818 121.223 0.079 0.000 2.046 672 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 672 L C 2.661 179.634 176.870 0.173 0.000 1.077 672 L CA 1.678 56.596 54.840 0.131 0.000 0.747 672 L CB -0.431 41.747 42.059 0.199 0.000 0.896 672 L HN 0.167 nan 8.230 nan 0.000 0.432 673 K N 0.263 120.753 120.400 0.150 0.000 2.009 673 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 673 K C 2.117 178.873 176.600 0.260 0.000 1.049 673 K CA 1.590 57.979 56.287 0.170 0.000 0.929 673 K CB -0.176 32.371 32.500 0.078 0.000 0.714 673 K HN 0.268 nan 8.250 nan 0.000 0.440 674 A N 1.091 124.012 122.820 0.168 0.000 1.883 674 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 674 A C 2.128 179.776 177.584 0.106 0.000 1.186 674 A CA 1.568 53.684 52.037 0.132 0.000 0.624 674 A CB -0.560 18.492 19.000 0.086 0.000 0.822 674 A HN 0.433 nan 8.150 nan 0.000 0.444 675 Q N -0.446 119.411 119.800 0.095 0.000 2.119 675 Q HA -0.019 4.320 4.340 -0.001 0.000 0.201 675 Q C 2.181 178.229 176.000 0.080 0.000 0.972 675 Q CA 1.074 56.916 55.803 0.065 0.000 0.847 675 Q CB -0.434 28.331 28.738 0.044 0.000 0.903 675 Q HN 0.716 nan 8.270 nan 0.000 0.433 676 L N 0.407 121.721 121.223 0.153 0.000 2.141 676 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 676 L C 2.633 179.548 176.870 0.074 0.000 1.094 676 L CA 0.919 55.865 54.840 0.176 0.000 0.763 676 L CB -0.431 41.834 42.059 0.342 0.000 0.908 676 L HN 0.179 nan 8.230 nan 0.000 0.437 677 S N -0.345 115.385 115.700 0.049 0.000 2.359 677 S HA -0.253 4.217 4.470 -0.001 0.000 0.224 677 S C 2.207 176.719 174.600 -0.147 0.000 1.035 677 S CA 2.314 60.368 58.200 -0.244 0.000 1.018 677 S CB -0.368 62.762 63.200 -0.116 0.000 0.876 677 S HN 0.648 nan 8.310 nan 0.000 0.448 678 T N 0.219 114.742 114.554 -0.052 0.000 2.746 678 T HA -0.003 4.347 4.350 -0.001 0.000 0.267 678 T C 1.856 176.530 174.700 -0.043 0.000 1.039 678 T CA 1.462 63.537 62.100 -0.042 0.000 1.142 678 T CB -0.759 68.100 68.868 -0.015 0.000 0.866 678 T HN 0.482 nan 8.240 nan 0.000 0.444 679 I N 0.641 121.194 120.570 -0.029 0.000 2.226 679 I HA -0.054 4.116 4.170 -0.001 0.000 0.245 679 I C 2.479 178.567 176.117 -0.047 0.000 1.100 679 I CA 0.937 62.221 61.300 -0.027 0.000 1.374 679 I CB -0.449 37.547 38.000 -0.008 0.000 1.057 679 I HN 0.231 nan 8.210 nan 0.000 0.413 680 L N 0.794 121.972 121.223 -0.074 0.000 2.017 680 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 680 L C 2.475 179.286 176.870 -0.098 0.000 1.073 680 L CA 1.936 56.716 54.840 -0.101 0.000 0.745 680 L CB -0.754 41.197 42.059 -0.179 0.000 0.894 680 L HN 0.140 nan 8.230 nan 0.000 0.432 681 E N -0.173 119.961 120.200 -0.109 0.000 2.077 681 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 681 E C 2.065 178.632 176.600 -0.056 0.000 0.989 681 E CA 1.429 57.779 56.400 -0.083 0.000 0.800 681 E CB -0.192 29.460 29.700 -0.081 0.000 0.746 681 E HN 0.656 nan 8.360 nan 0.000 0.452 682 E N 1.431 121.603 120.200 -0.047 0.000 2.085 682 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 682 E C 1.950 178.530 176.600 -0.034 0.000 0.994 682 E CA 1.756 58.135 56.400 -0.034 0.000 0.801 682 E CB -0.103 29.580 29.700 -0.028 0.000 0.743 682 E HN 0.078 nan 8.360 nan 0.000 0.453 683 E N 0.653 120.830 120.200 -0.040 0.000 2.106 683 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 683 E C 1.686 178.263 176.600 -0.038 0.000 0.984 683 E CA 1.409 57.787 56.400 -0.038 0.000 0.806 683 E CB -0.071 29.603 29.700 -0.043 0.000 0.750 683 E HN 0.266 nan 8.360 nan 0.000 0.458 684 K N -0.242 120.132 120.400 -0.044 0.000 2.209 684 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 684 K C 1.897 178.480 176.600 -0.029 0.000 1.048 684 K CA 0.980 57.244 56.287 -0.038 0.000 0.940 684 K CB -0.078 32.395 32.500 -0.045 0.000 0.729 684 K HN 0.185 nan 8.250 nan 0.000 0.451 685 A N 0.716 123.519 122.820 -0.029 0.000 2.123 685 A HA -0.071 4.249 4.320 -0.001 0.000 0.214 685 A C 0.713 178.286 177.584 -0.018 0.000 1.152 685 A CA 0.393 52.416 52.037 -0.022 0.000 0.728 685 A CB -0.015 18.972 19.000 -0.022 0.000 0.814 685 A HN 0.396 nan 8.150 nan 0.000 0.464 686 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 686 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 686 Q CA 0.000 55.792 55.803 -0.017 0.000 1.022 686 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481