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 3hvq_1_C DATA FIRST_RESID 436 DATA SEQUENCE PDMEYSEIVG LPQEEEIPAN RKIKFSCAPI KVFNTYSNED YDRRNDDVDP DATA SEQUENCE VAASAEYELE KRVEKLELFP VELEKDEDGL GISIIGMGVG ADAGLEKLGI DATA SEQUENCE FVKTVTEGGA AQRDGRIQVN DQIVEVDGIS LVGVTQNFAA TVLRNTKGNV DATA SEQUENCE RFVIGRE 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 436 P HA 0.000 nan 4.420 nan 0.000 0.216 436 P C 0.000 177.312 177.300 0.020 0.000 1.155 436 P CA 0.000 63.106 63.100 0.010 0.000 0.800 436 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 437 D N 1.851 122.260 120.400 0.016 0.000 2.417 437 D HA 0.209 4.846 4.640 -0.006 0.000 0.250 437 D C 0.391 176.751 176.300 0.100 0.000 1.166 437 D CA 0.132 54.155 54.000 0.038 0.000 0.881 437 D CB 0.572 41.377 40.800 0.008 0.000 1.164 437 D HN 0.177 nan 8.370 nan 0.000 0.467 438 M N 1.970 121.652 119.600 0.136 0.000 2.289 438 M HA 0.065 4.541 4.480 -0.006 0.000 0.335 438 M C -0.166 176.323 176.300 0.314 0.000 0.961 438 M CA -0.055 55.393 55.300 0.246 0.000 1.018 438 M CB -0.467 32.235 32.600 0.170 0.000 1.678 438 M HN 0.518 nan 8.290 nan 0.000 0.589 439 E N 1.532 121.821 120.200 0.148 0.000 2.290 439 E HA 0.313 4.660 4.350 -0.006 0.000 0.277 439 E C -1.072 175.489 176.600 -0.064 0.000 1.035 439 E CA -0.365 56.028 56.400 -0.011 0.000 0.873 439 E CB 0.338 29.999 29.700 -0.065 0.000 1.029 439 E HN 0.314 nan 8.360 nan 0.000 0.419 440 Y N 0.637 120.756 120.300 -0.303 0.000 2.536 440 Y HA 0.605 5.152 4.550 -0.006 0.000 0.347 440 Y C -0.364 175.339 175.900 -0.328 0.000 1.000 440 Y CA -1.266 56.486 58.100 -0.579 0.000 1.051 440 Y CB 1.284 38.953 38.460 -1.318 0.000 1.259 440 Y HN 0.599 nan 8.280 nan 0.000 0.468 441 S N 0.619 116.237 115.700 -0.137 0.000 2.745 441 S HA 0.672 5.138 4.470 -0.006 0.000 0.292 441 S C -0.852 173.770 174.600 0.037 0.000 1.133 441 S CA -0.923 57.225 58.200 -0.087 0.000 0.998 441 S CB 1.864 65.020 63.200 -0.072 0.000 1.087 441 S HN 0.796 nan 8.310 nan 0.000 0.551 442 E N -0.029 120.186 120.200 0.026 0.000 2.256 442 E HA 0.680 5.027 4.350 -0.006 0.000 0.267 442 E C -0.556 176.052 176.600 0.013 0.000 0.892 442 E CA -0.815 55.612 56.400 0.044 0.000 0.775 442 E CB 1.944 31.686 29.700 0.069 0.000 1.207 442 E HN 0.722 nan 8.360 nan 0.000 0.420 443 I N -2.433 118.144 120.570 0.012 0.000 3.239 443 I HA 0.520 4.686 4.170 -0.006 0.000 0.314 443 I C -0.384 175.738 176.117 0.008 0.000 1.126 443 I CA -1.435 59.868 61.300 0.006 0.000 0.973 443 I CB 1.265 39.267 38.000 0.004 0.000 1.252 443 I HN 0.154 nan 8.210 nan 0.000 0.463 444 V N 2.617 122.534 119.914 0.005 0.000 2.625 444 V HA 0.151 4.268 4.120 -0.006 0.000 0.305 444 V C 1.230 177.328 176.094 0.006 0.000 1.055 444 V CA 0.981 63.284 62.300 0.005 0.000 1.209 444 V CB -0.306 31.518 31.823 0.001 0.000 0.877 444 V HN 0.936 nan 8.190 nan 0.000 0.489 445 G N 4.368 113.174 108.800 0.010 0.000 2.525 445 G HA2 0.514 4.470 3.960 -0.006 0.000 0.287 445 G HA3 0.514 4.470 3.960 -0.006 0.000 0.287 445 G C -0.234 174.671 174.900 0.007 0.000 1.350 445 G CA -1.149 43.959 45.100 0.013 0.000 1.039 445 G HN 0.671 nan 8.290 nan 0.000 0.513 446 L N 1.358 122.587 121.223 0.011 0.000 2.490 446 L HA 0.167 4.504 4.340 -0.006 0.000 0.274 446 L C -1.745 175.123 176.870 -0.002 0.000 1.201 446 L CA -1.231 53.605 54.840 -0.007 0.000 0.869 446 L CB 0.300 42.354 42.059 -0.009 0.000 1.123 446 L HN 0.267 nan 8.230 nan 0.000 0.484 447 P HA 0.038 nan 4.420 nan 0.000 0.272 447 P C -0.697 176.603 177.300 0.000 0.000 1.223 447 P CA -0.571 62.524 63.100 -0.009 0.000 0.784 447 P CB 0.428 32.117 31.700 -0.018 0.000 0.923 448 Q N 1.368 121.174 119.800 0.009 0.000 2.283 448 Q HA -0.050 4.286 4.340 -0.006 0.000 0.301 448 Q C -0.356 175.650 176.000 0.011 0.000 1.063 448 Q CA 1.042 56.855 55.803 0.017 0.000 0.952 448 Q CB -0.115 28.632 28.738 0.015 0.000 1.166 448 Q HN 0.302 nan 8.270 nan 0.000 0.381 449 E N 1.920 122.134 120.200 0.023 0.000 2.289 449 E HA 0.023 4.369 4.350 -0.006 0.000 0.278 449 E C 0.244 176.854 176.600 0.017 0.000 1.032 449 E CA -0.152 56.258 56.400 0.017 0.000 0.854 449 E CB 1.134 30.857 29.700 0.038 0.000 1.046 449 E HN 0.586 nan 8.360 nan 0.000 0.409 450 E N 1.746 121.951 120.200 0.009 0.000 2.122 450 E HA -0.052 4.294 4.350 -0.006 0.000 0.190 450 E C 0.419 177.026 176.600 0.012 0.000 0.977 450 E CA 1.163 57.568 56.400 0.009 0.000 0.820 450 E CB 0.370 30.072 29.700 0.003 0.000 0.770 450 E HN 0.666 nan 8.360 nan 0.000 0.462 451 E N 0.182 120.391 120.200 0.014 0.000 2.437 451 E HA 0.512 4.859 4.350 -0.006 0.000 0.238 451 E C -0.509 176.107 176.600 0.027 0.000 0.969 451 E CA -0.347 56.063 56.400 0.017 0.000 0.759 451 E CB 0.116 29.824 29.700 0.013 0.000 1.283 451 E HN 0.345 nan 8.360 nan 0.000 0.416 452 I N 3.345 123.936 120.570 0.034 0.000 2.436 452 I HA 0.229 4.395 4.170 -0.006 0.000 0.289 452 I C -1.900 174.239 176.117 0.037 0.000 1.083 452 I CA -1.643 59.686 61.300 0.048 0.000 1.372 452 I CB 1.217 39.248 38.000 0.052 0.000 1.408 452 I HN 0.400 nan 8.210 nan 0.000 0.516 453 P HA -0.048 nan 4.420 nan 0.000 0.264 453 P C 0.564 177.878 177.300 0.024 0.000 1.179 453 P CA 0.039 63.158 63.100 0.031 0.000 0.763 453 P CB 0.761 32.483 31.700 0.037 0.000 0.806 454 A N 3.570 126.401 122.820 0.017 0.000 1.873 454 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 454 A C 1.334 178.924 177.584 0.010 0.000 1.193 454 A CA 1.677 53.721 52.037 0.013 0.000 0.629 454 A CB -0.642 18.364 19.000 0.010 0.000 0.826 454 A HN 0.633 nan 8.150 nan 0.000 0.447 455 N N -0.797 117.908 118.700 0.009 0.000 2.321 455 N HA 0.096 4.832 4.740 -0.006 0.000 0.242 455 N C 0.042 175.554 175.510 0.003 0.000 1.141 455 N CA -0.121 52.931 53.050 0.005 0.000 0.864 455 N CB 0.277 38.766 38.487 0.003 0.000 1.100 455 N HN 0.467 nan 8.380 nan 0.000 0.510 456 R N 0.885 121.389 120.500 0.008 0.000 2.489 456 R HA 0.024 4.360 4.340 -0.006 0.000 0.287 456 R C 0.847 177.138 176.300 -0.015 0.000 1.053 456 R CA 0.237 56.339 56.100 0.004 0.000 1.036 456 R CB 0.793 31.106 30.300 0.022 0.000 0.966 456 R HN -0.176 nan 8.270 nan 0.000 0.432 457 K N 4.538 124.920 120.400 -0.030 0.000 2.168 457 K HA 0.088 4.404 4.320 -0.006 0.000 0.201 457 K C 1.048 177.601 176.600 -0.080 0.000 1.049 457 K CA 0.786 57.047 56.287 -0.044 0.000 0.974 457 K CB -0.572 31.905 32.500 -0.038 0.000 0.792 457 K HN 0.734 nan 8.250 nan 0.000 0.463 458 I N -0.168 120.332 120.570 -0.116 0.000 2.882 458 I HA 0.307 4.473 4.170 -0.006 0.000 0.286 458 I C -0.261 175.693 176.117 -0.271 0.000 1.139 458 I CA -0.322 60.848 61.300 -0.217 0.000 1.379 458 I CB 0.570 38.390 38.000 -0.300 0.000 1.410 458 I HN -0.033 nan 8.210 nan 0.000 0.594 459 K N 3.475 123.662 120.400 -0.355 0.000 2.435 459 K HA 0.594 4.910 4.320 -0.006 0.000 0.251 459 K C -1.650 174.656 176.600 -0.490 0.000 0.954 459 K CA -0.486 55.625 56.287 -0.293 0.000 0.820 459 K CB 2.278 34.704 32.500 -0.123 0.000 1.292 459 K HN 0.403 nan 8.250 nan 0.000 0.436 460 F N 0.621 120.571 119.950 -0.000 0.000 2.444 460 F HA 0.278 4.802 4.527 -0.006 0.000 0.342 460 F C 0.785 176.585 175.800 0.000 0.000 1.121 460 F CA -0.662 57.338 58.000 -0.000 0.000 0.997 460 F CB 2.005 41.005 39.000 0.000 0.000 1.130 460 F HN 0.327 nan 8.300 nan 0.000 0.454 461 S N 1.467 117.263 115.700 0.161 0.000 2.560 461 S HA 0.043 4.510 4.470 -0.006 0.000 0.284 461 S C 0.705 175.362 174.600 0.095 0.000 1.327 461 S CA -0.486 57.771 58.200 0.094 0.000 1.055 461 S CB 0.337 63.574 63.200 0.061 0.000 0.868 461 S HN 0.865 nan 8.310 nan 0.000 0.506 462 C N 4.332 123.670 119.300 0.063 0.000 2.791 462 C HA 0.505 4.961 4.460 -0.006 0.000 0.270 462 C C 1.496 176.506 174.990 0.034 0.000 1.257 462 C CA -0.277 58.768 59.018 0.046 0.000 1.699 462 C CB -1.947 25.816 27.740 0.038 0.000 1.904 462 C HN 0.938 nan 8.230 nan 0.000 0.603 463 A N 2.180 125.020 122.820 0.033 0.000 2.448 463 A HA 0.413 4.729 4.320 -0.006 0.000 0.239 463 A C -2.169 175.430 177.584 0.024 0.000 1.080 463 A CA -0.302 51.751 52.037 0.026 0.000 0.779 463 A CB -0.440 18.574 19.000 0.024 0.000 1.026 463 A HN 0.271 nan 8.150 nan 0.000 0.499 464 P HA 0.168 nan 4.420 nan 0.000 0.267 464 P C -0.628 176.680 177.300 0.015 0.000 1.200 464 P CA 0.239 63.352 63.100 0.021 0.000 0.772 464 P CB 0.290 32.008 31.700 0.029 0.000 0.855 465 I N 2.642 123.219 120.570 0.012 0.000 2.371 465 I HA 0.105 4.271 4.170 -0.006 0.000 0.290 465 I C 0.922 177.033 176.117 -0.010 0.000 1.028 465 I CA -0.305 60.999 61.300 0.007 0.000 1.345 465 I CB 0.442 38.451 38.000 0.015 0.000 1.407 465 I HN 0.133 nan 8.210 nan 0.000 0.501 466 K N 5.512 125.881 120.400 -0.052 0.000 2.276 466 K HA 0.399 4.715 4.320 -0.006 0.000 0.283 466 K C -0.949 175.593 176.600 -0.096 0.000 1.044 466 K CA -0.388 55.800 56.287 -0.165 0.000 0.944 466 K CB 1.381 33.614 32.500 -0.445 0.000 1.012 466 K HN 0.307 nan 8.250 nan 0.000 0.472 467 V N 5.453 125.283 119.914 -0.140 0.000 2.350 467 V HA 0.307 4.423 4.120 -0.006 0.000 0.285 467 V C -0.688 175.319 176.094 -0.145 0.000 1.014 467 V CA -0.752 61.518 62.300 -0.050 0.000 0.831 467 V CB 0.147 31.963 31.823 -0.011 0.000 1.000 467 V HN 0.549 nan 8.190 nan 0.000 0.433 468 F N 2.533 122.515 119.950 0.054 0.000 2.399 468 F HA 0.476 5.000 4.527 -0.006 0.000 0.328 468 F C 0.772 176.578 175.800 0.011 0.000 1.084 468 F CA -0.413 57.617 58.000 0.050 0.000 1.053 468 F CB 1.173 40.188 39.000 0.026 0.000 1.209 468 F HN 0.400 nan 8.300 nan 0.000 0.502 469 N N 0.007 118.804 118.700 0.163 0.000 2.456 469 N HA 0.443 5.179 4.740 -0.006 0.000 0.288 469 N C -0.459 175.034 175.510 -0.029 0.000 1.059 469 N CA -0.405 52.674 53.050 0.048 0.000 0.946 469 N CB 1.678 40.169 38.487 0.006 0.000 1.150 469 N HN 0.558 nan 8.380 nan 0.000 0.479 470 T N 0.437 114.954 114.554 -0.061 0.000 2.807 470 T HA 0.415 4.761 4.350 -0.006 0.000 0.277 470 T C -0.933 173.666 174.700 -0.168 0.000 1.006 470 T CA -0.521 61.458 62.100 -0.202 0.000 1.006 470 T CB 0.188 69.039 68.868 -0.028 0.000 1.274 470 T HN 0.271 nan 8.240 nan 0.000 0.569 471 Y N 1.922 122.289 120.300 0.112 0.000 2.497 471 Y HA 0.305 4.851 4.550 -0.006 0.000 0.334 471 Y C 1.573 177.546 175.900 0.122 0.000 1.199 471 Y CA -0.296 57.875 58.100 0.119 0.000 1.425 471 Y CB 0.195 38.750 38.460 0.159 0.000 1.291 471 Y HN 0.619 nan 8.280 nan 0.000 0.562 472 S N 1.475 117.317 115.700 0.237 0.000 2.589 472 S HA 0.038 4.505 4.470 -0.006 0.000 0.265 472 S C 0.924 175.626 174.600 0.170 0.000 1.342 472 S CA -0.696 57.598 58.200 0.157 0.000 1.005 472 S CB 0.626 63.892 63.200 0.109 0.000 0.909 472 S HN 0.747 nan 8.310 nan 0.000 0.555 473 N N 1.089 119.848 118.700 0.099 0.000 2.289 473 N HA -0.133 4.603 4.740 -0.006 0.000 0.184 473 N C 1.562 177.109 175.510 0.062 0.000 1.016 473 N CA 0.999 54.084 53.050 0.059 0.000 0.872 473 N CB -0.376 38.122 38.487 0.018 0.000 0.973 473 N HN 0.745 nan 8.380 nan 0.000 0.433 474 E N 1.106 121.347 120.200 0.067 0.000 2.051 474 E HA -0.163 4.183 4.350 -0.006 0.000 0.192 474 E C 0.668 177.313 176.600 0.074 0.000 0.991 474 E CA 1.089 57.524 56.400 0.058 0.000 0.799 474 E CB 0.133 29.864 29.700 0.051 0.000 0.748 474 E HN 0.279 nan 8.360 nan 0.000 0.449 475 D N -1.048 119.420 120.400 0.113 0.000 2.194 475 D HA -0.109 4.527 4.640 -0.006 0.000 0.204 475 D C 0.167 176.530 176.300 0.106 0.000 0.964 475 D CA 0.808 54.876 54.000 0.112 0.000 0.846 475 D CB 0.083 40.993 40.800 0.185 0.000 0.962 475 D HN 0.105 nan 8.370 nan 0.000 0.490 476 Y N 1.546 121.834 120.300 -0.020 0.000 2.488 476 Y HA 0.258 4.804 4.550 -0.007 0.000 0.330 476 Y C -1.216 174.670 175.900 -0.023 0.000 1.013 476 Y CA -2.125 55.927 58.100 -0.079 0.000 1.304 476 Y CB 0.459 38.869 38.460 -0.083 0.000 1.098 476 Y HN -0.305 nan 8.280 nan 0.000 0.498 477 D N 4.151 124.589 120.400 0.064 0.000 2.342 477 D HA 0.160 4.796 4.640 -0.006 0.000 0.260 477 D C 0.629 176.794 176.300 -0.226 0.000 1.278 477 D CA 0.299 54.260 54.000 -0.065 0.000 0.910 477 D CB 0.722 41.514 40.800 -0.013 0.000 1.079 477 D HN 0.662 nan 8.370 nan 0.000 0.496 478 R N 2.455 122.757 120.500 -0.329 0.000 2.317 478 R HA 0.175 4.512 4.340 -0.006 0.000 0.208 478 R C 0.586 176.768 176.300 -0.197 0.000 0.914 478 R CA -0.195 55.661 56.100 -0.406 0.000 1.060 478 R CB 0.419 30.466 30.300 -0.421 0.000 1.015 478 R HN 0.265 nan 8.270 nan 0.000 0.498 479 R N 1.137 121.559 120.500 -0.129 0.000 2.694 479 R HA 0.084 4.420 4.340 -0.006 0.000 0.268 479 R C -0.156 176.107 176.300 -0.063 0.000 1.061 479 R CA -0.024 56.029 56.100 -0.078 0.000 1.133 479 R CB 0.265 30.533 30.300 -0.054 0.000 1.020 479 R HN -0.128 nan 8.270 nan 0.000 0.475 480 N N 0.167 118.838 118.700 -0.048 0.000 2.519 480 N HA 0.132 4.868 4.740 -0.006 0.000 0.286 480 N C -0.748 174.744 175.510 -0.029 0.000 1.079 480 N CA -0.008 53.020 53.050 -0.036 0.000 0.878 480 N CB 1.598 40.063 38.487 -0.036 0.000 1.375 480 N HN 0.694 nan 8.380 nan 0.000 0.514 481 D N 1.214 121.599 120.400 -0.025 0.000 2.360 481 D HA 0.021 4.657 4.640 -0.006 0.000 0.210 481 D C 0.419 176.707 176.300 -0.020 0.000 1.047 481 D CA 0.350 54.337 54.000 -0.021 0.000 0.854 481 D CB 0.117 40.907 40.800 -0.018 0.000 0.936 481 D HN 0.517 nan 8.370 nan 0.000 0.514 482 D N 0.024 120.411 120.400 -0.022 0.000 2.349 482 D HA 0.067 4.703 4.640 -0.006 0.000 0.215 482 D C 0.743 177.027 176.300 -0.026 0.000 1.016 482 D CA 0.180 54.166 54.000 -0.023 0.000 0.870 482 D CB 0.889 41.675 40.800 -0.023 0.000 0.917 482 D HN 0.284 nan 8.370 nan 0.000 0.524 483 V N 2.183 122.082 119.914 -0.026 0.000 2.450 483 V HA 0.018 4.134 4.120 -0.006 0.000 0.281 483 V C 0.230 176.309 176.094 -0.024 0.000 1.019 483 V CA 0.262 62.545 62.300 -0.028 0.000 1.062 483 V CB 0.854 32.660 31.823 -0.027 0.000 0.979 483 V HN -0.030 nan 8.190 nan 0.000 0.477 484 D N 6.706 127.090 120.400 -0.026 0.000 2.405 484 D HA 0.372 5.008 4.640 -0.006 0.000 0.264 484 D C -1.783 174.505 176.300 -0.020 0.000 1.240 484 D CA -1.802 52.185 54.000 -0.021 0.000 0.893 484 D CB 2.030 42.817 40.800 -0.021 0.000 1.198 484 D HN 0.200 nan 8.370 nan 0.000 0.514 485 P HA -0.123 nan 4.420 nan 0.000 0.219 485 P C 1.606 178.905 177.300 -0.001 0.000 1.146 485 P CA 0.709 63.802 63.100 -0.012 0.000 0.808 485 P CB 0.277 31.972 31.700 -0.009 0.000 0.779 486 V N -3.016 116.898 119.914 0.000 0.000 2.488 486 V HA -0.018 4.098 4.120 -0.006 0.000 0.246 486 V C 2.122 178.221 176.094 0.009 0.000 1.046 486 V CA 1.612 63.916 62.300 0.007 0.000 1.053 486 V CB -1.756 30.070 31.823 0.005 0.000 0.679 486 V HN 0.028 nan 8.190 nan 0.000 0.458 487 A N 0.748 123.568 122.820 -0.000 0.000 1.897 487 A HA 0.248 4.564 4.320 -0.006 0.000 0.215 487 A C 2.491 180.076 177.584 0.001 0.000 1.181 487 A CA 1.870 53.905 52.037 -0.003 0.000 0.620 487 A CB -1.024 17.967 19.000 -0.016 0.000 0.821 487 A HN 0.922 nan 8.150 nan 0.000 0.443 488 A N -0.215 122.601 122.820 -0.007 0.000 1.908 488 A HA -0.110 4.206 4.320 -0.006 0.000 0.218 488 A C 2.431 180.037 177.584 0.037 0.000 1.181 488 A CA 2.194 54.224 52.037 -0.012 0.000 0.627 488 A CB -0.887 18.086 19.000 -0.044 0.000 0.818 488 A HN 0.449 nan 8.150 nan 0.000 0.445 489 S N -0.209 115.524 115.700 0.055 0.000 2.368 489 S HA -0.017 4.449 4.470 -0.006 0.000 0.225 489 S C 2.285 176.950 174.600 0.109 0.000 1.030 489 S CA 1.165 59.431 58.200 0.109 0.000 0.999 489 S CB -0.438 62.807 63.200 0.075 0.000 0.844 489 S HN 0.804 nan 8.310 nan 0.000 0.459 490 A N 1.469 124.328 122.820 0.065 0.000 1.898 490 A HA -0.094 4.222 4.320 -0.006 0.000 0.216 490 A C 2.003 179.626 177.584 0.064 0.000 1.181 490 A CA 1.308 53.377 52.037 0.053 0.000 0.620 490 A CB -0.542 18.478 19.000 0.033 0.000 0.819 490 A HN 0.498 nan 8.150 nan 0.000 0.442 491 E N -1.459 118.779 120.200 0.063 0.000 2.058 491 E HA -0.236 4.110 4.350 -0.006 0.000 0.194 491 E C 1.927 178.607 176.600 0.134 0.000 0.997 491 E CA 1.558 57.997 56.400 0.066 0.000 0.801 491 E CB -0.326 29.395 29.700 0.035 0.000 0.746 491 E HN 0.690 nan 8.360 nan 0.000 0.450 492 Y N 1.970 122.266 120.300 -0.008 0.000 2.128 492 Y HA -0.236 4.310 4.550 -0.007 0.000 0.284 492 Y C 2.086 177.988 175.900 0.003 0.000 1.154 492 Y CA 1.384 59.482 58.100 -0.004 0.000 1.149 492 Y CB -0.177 38.281 38.460 -0.004 0.000 0.976 492 Y HN -0.011 nan 8.280 nan 0.000 0.505 493 E N 0.223 120.440 120.200 0.028 0.000 2.085 493 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 493 E C 2.433 179.015 176.600 -0.030 0.000 0.994 493 E CA 1.417 57.779 56.400 -0.063 0.000 0.801 493 E CB -0.699 28.990 29.700 -0.019 0.000 0.743 493 E HN 0.506 nan 8.360 nan 0.000 0.453 494 L N 0.595 121.831 121.223 0.022 0.000 2.093 494 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 494 L C 2.308 179.193 176.870 0.025 0.000 1.085 494 L CA 1.165 56.027 54.840 0.036 0.000 0.755 494 L CB -0.340 41.746 42.059 0.046 0.000 0.904 494 L HN 0.081 nan 8.230 nan 0.000 0.435 495 E N 0.204 120.426 120.200 0.038 0.000 2.110 495 E HA -0.210 4.136 4.350 -0.006 0.000 0.193 495 E C 2.167 178.769 176.600 0.003 0.000 0.988 495 E CA 1.035 57.463 56.400 0.046 0.000 0.804 495 E CB 0.019 29.798 29.700 0.131 0.000 0.745 495 E HN 0.396 nan 8.360 nan 0.000 0.458 496 K N 0.543 120.900 120.400 -0.072 0.000 2.097 496 K HA -0.105 4.211 4.320 -0.006 0.000 0.206 496 K C 2.190 178.762 176.600 -0.047 0.000 1.049 496 K CA 0.972 57.193 56.287 -0.111 0.000 0.933 496 K CB -0.060 32.303 32.500 -0.227 0.000 0.717 496 K HN 0.031 nan 8.250 nan 0.000 0.442 497 R N 0.496 120.983 120.500 -0.022 0.000 2.073 497 R HA -0.089 4.247 4.340 -0.006 0.000 0.234 497 R C 2.330 178.648 176.300 0.029 0.000 1.134 497 R CA 1.205 57.314 56.100 0.014 0.000 0.952 497 R CB -0.550 29.777 30.300 0.044 0.000 0.850 497 R HN -0.008 nan 8.270 nan 0.000 0.433 498 V N 1.614 121.543 119.914 0.026 0.000 2.392 498 V HA -0.240 3.876 4.120 -0.006 0.000 0.249 498 V C 1.855 177.960 176.094 0.020 0.000 1.059 498 V CA 1.836 64.148 62.300 0.021 0.000 1.051 498 V CB -0.447 31.378 31.823 0.003 0.000 0.658 498 V HN 0.366 nan 8.190 nan 0.000 0.455 499 E N -0.476 119.732 120.200 0.015 0.000 2.338 499 E HA -0.195 4.151 4.350 -0.006 0.000 0.197 499 E C 1.780 178.391 176.600 0.018 0.000 1.007 499 E CA 0.591 57.001 56.400 0.016 0.000 0.849 499 E CB -0.009 29.698 29.700 0.012 0.000 0.774 499 E HN 0.365 nan 8.360 nan 0.000 0.506 500 K N -0.077 120.335 120.400 0.019 0.000 2.404 500 K HA 0.107 4.423 4.320 -0.006 0.000 0.194 500 K C -0.277 176.345 176.600 0.037 0.000 1.023 500 K CA 0.051 56.352 56.287 0.023 0.000 1.094 500 K CB 0.265 32.774 32.500 0.016 0.000 0.841 500 K HN -0.065 nan 8.250 nan 0.000 0.523 501 L N 0.707 121.957 121.223 0.045 0.000 2.399 501 L HA 0.191 4.527 4.340 -0.006 0.000 0.265 501 L C -0.079 176.834 176.870 0.073 0.000 1.089 501 L CA -0.346 54.531 54.840 0.063 0.000 0.802 501 L CB 1.592 43.689 42.059 0.063 0.000 1.180 501 L HN -0.166 nan 8.230 nan 0.000 0.454 502 E N 2.319 122.582 120.200 0.105 0.000 2.223 502 E HA 0.314 4.660 4.350 -0.006 0.000 0.282 502 E C -0.496 176.222 176.600 0.197 0.000 1.046 502 E CA -0.688 55.796 56.400 0.140 0.000 0.857 502 E CB 0.909 30.697 29.700 0.147 0.000 1.055 502 E HN 0.239 nan 8.360 nan 0.000 0.409 503 L N 3.914 125.226 121.223 0.149 0.000 2.289 503 L HA 0.598 4.934 4.340 -0.006 0.000 0.285 503 L C -0.370 176.618 176.870 0.197 0.000 1.049 503 L CA -0.634 54.258 54.840 0.087 0.000 0.804 503 L CB 0.116 42.192 42.059 0.029 0.000 1.195 503 L HN 0.649 nan 8.230 nan 0.000 0.428 504 F N 2.997 122.963 119.950 0.026 0.000 2.591 504 F HA 0.832 5.355 4.527 -0.006 0.000 0.309 504 F C -2.793 173.031 175.800 0.041 0.000 1.098 504 F CA -2.403 55.614 58.000 0.027 0.000 0.937 504 F CB 1.321 40.333 39.000 0.019 0.000 1.250 504 F HN 0.285 nan 8.300 nan 0.000 0.447 505 P HA 0.340 nan 4.420 nan 0.000 0.279 505 P C -1.125 176.295 177.300 0.199 0.000 1.239 505 P CA -0.301 62.875 63.100 0.127 0.000 0.789 505 P CB 2.270 34.037 31.700 0.112 0.000 0.933 506 V N 3.104 123.125 119.914 0.180 0.000 2.709 506 V HA 0.347 4.463 4.120 -0.006 0.000 0.308 506 V C 0.006 176.263 176.094 0.271 0.000 1.062 506 V CA -0.575 61.840 62.300 0.193 0.000 0.901 506 V CB 2.156 34.031 31.823 0.086 0.000 1.003 506 V HN 0.496 nan 8.190 nan 0.000 0.425 507 E N 4.176 124.496 120.200 0.200 0.000 2.176 507 E HA 0.641 4.988 4.350 -0.006 0.000 0.267 507 E C -1.472 175.237 176.600 0.183 0.000 0.893 507 E CA -0.526 55.996 56.400 0.204 0.000 0.761 507 E CB 2.200 31.969 29.700 0.114 0.000 1.133 507 E HN 0.484 nan 8.360 nan 0.000 0.409 508 L N 2.978 124.354 121.223 0.255 0.000 2.356 508 L HA 0.334 4.670 4.340 -0.006 0.000 0.277 508 L C -0.063 176.891 176.870 0.140 0.000 0.996 508 L CA -0.937 54.015 54.840 0.187 0.000 0.822 508 L CB 1.647 43.843 42.059 0.230 0.000 1.256 508 L HN 0.358 nan 8.230 nan 0.000 0.413 509 E N 3.559 123.809 120.200 0.084 0.000 2.166 509 E HA 0.074 4.421 4.350 -0.006 0.000 0.279 509 E C -0.381 176.252 176.600 0.056 0.000 1.095 509 E CA -0.132 56.302 56.400 0.057 0.000 0.888 509 E CB 1.251 30.974 29.700 0.039 0.000 1.041 509 E HN 0.329 nan 8.360 nan 0.000 0.414 510 K N 3.296 123.727 120.400 0.053 0.000 2.339 510 K HA 0.017 4.333 4.320 -0.006 0.000 0.286 510 K C -0.239 176.377 176.600 0.028 0.000 1.050 510 K CA -0.181 56.133 56.287 0.045 0.000 0.956 510 K CB 0.477 32.999 32.500 0.038 0.000 0.990 510 K HN 0.406 nan 8.250 nan 0.000 0.475 511 D N 2.518 122.933 120.400 0.025 0.000 2.666 511 D HA 0.171 4.808 4.640 -0.006 0.000 0.252 511 D C 1.028 177.336 176.300 0.013 0.000 1.143 511 D CA -0.339 53.671 54.000 0.017 0.000 1.096 511 D CB -0.040 40.769 40.800 0.016 0.000 1.260 511 D HN 0.397 nan 8.370 nan 0.000 0.633 512 E N -0.611 119.594 120.200 0.010 0.000 2.333 512 E HA -0.130 4.216 4.350 -0.006 0.000 0.198 512 E C 0.890 177.495 176.600 0.008 0.000 1.007 512 E CA 1.419 57.824 56.400 0.007 0.000 0.845 512 E CB -0.837 28.867 29.700 0.006 0.000 0.766 512 E HN 0.481 nan 8.360 nan 0.000 0.507 513 D N -0.633 119.773 120.400 0.011 0.000 2.358 513 D HA 0.328 4.964 4.640 -0.006 0.000 0.224 513 D C 1.161 177.470 176.300 0.015 0.000 1.123 513 D CA 0.724 54.730 54.000 0.011 0.000 0.833 513 D CB 0.206 41.013 40.800 0.011 0.000 0.946 513 D HN 0.552 nan 8.370 nan 0.000 0.505 514 G N 1.092 109.902 108.800 0.018 0.000 2.562 514 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.250 514 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.250 514 G C 0.667 175.589 174.900 0.037 0.000 1.269 514 G CA -0.118 44.997 45.100 0.025 0.000 0.919 514 G HN 0.292 nan 8.290 nan 0.000 0.574 515 L N 1.719 122.972 121.223 0.050 0.000 2.529 515 L HA 0.416 4.753 4.340 -0.006 0.000 0.223 515 L C 2.255 179.142 176.870 0.029 0.000 1.113 515 L CA 0.956 55.834 54.840 0.064 0.000 0.861 515 L CB -0.196 41.937 42.059 0.123 0.000 1.012 515 L HN 2.124 nan 8.230 nan 0.000 0.461 516 G N 1.893 110.706 108.800 0.021 0.000 2.246 516 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.273 516 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.273 516 G C 0.081 174.981 174.900 -0.001 0.000 1.055 516 G CA 0.690 45.795 45.100 0.008 0.000 0.851 516 G HN 0.486 nan 8.290 nan 0.000 0.500 517 I N -2.722 117.850 120.570 0.004 0.000 2.828 517 I HA 0.917 5.083 4.170 -0.006 0.000 0.302 517 I C -0.034 176.092 176.117 0.015 0.000 1.101 517 I CA -0.777 60.523 61.300 -0.000 0.000 1.031 517 I CB 2.474 40.461 38.000 -0.023 0.000 1.231 517 I HN 0.389 nan 8.210 nan 0.000 0.427 518 S N 4.828 120.539 115.700 0.018 0.000 2.566 518 S HA 0.853 5.320 4.470 -0.006 0.000 0.298 518 S C -0.508 174.114 174.600 0.038 0.000 1.083 518 S CA -0.708 57.508 58.200 0.027 0.000 0.978 518 S CB 1.869 65.084 63.200 0.024 0.000 1.073 518 S HN 0.850 nan 8.310 nan 0.000 0.491 519 I N -0.633 119.965 120.570 0.046 0.000 2.740 519 I HA 0.853 5.019 4.170 -0.006 0.000 0.303 519 I C -1.462 174.702 176.117 0.078 0.000 1.044 519 I CA -1.536 59.802 61.300 0.065 0.000 1.064 519 I CB 1.619 39.653 38.000 0.056 0.000 1.249 519 I HN 0.654 nan 8.210 nan 0.000 0.433 520 I N 1.677 122.318 120.570 0.118 0.000 2.828 520 I HA 0.814 4.980 4.170 -0.006 0.000 0.302 520 I C 0.276 176.501 176.117 0.181 0.000 1.101 520 I CA -0.688 60.686 61.300 0.124 0.000 1.031 520 I CB 1.664 39.730 38.000 0.110 0.000 1.231 520 I HN 0.728 nan 8.210 nan 0.000 0.427 521 G N 4.343 113.231 108.800 0.146 0.000 2.332 521 G HA2 0.711 4.667 3.960 -0.006 0.000 0.310 521 G HA3 0.711 4.667 3.960 -0.006 0.000 0.310 521 G C -0.794 174.216 174.900 0.184 0.000 1.123 521 G CA -0.602 44.599 45.100 0.168 0.000 0.873 521 G HN 0.519 nan 8.290 nan 0.000 0.460 522 M N 2.055 121.822 119.600 0.277 0.000 2.327 522 M HA 0.464 4.940 4.480 -0.006 0.000 0.298 522 M C 0.523 176.938 176.300 0.191 0.000 1.065 522 M CA -0.477 54.931 55.300 0.181 0.000 0.916 522 M CB 2.636 35.273 32.600 0.062 0.000 1.630 522 M HN 0.635 nan 8.290 nan 0.000 0.442 523 G N 1.445 110.308 108.800 0.104 0.000 2.671 523 G HA2 0.695 4.651 3.960 -0.006 0.000 0.275 523 G HA3 0.695 4.651 3.960 -0.006 0.000 0.275 523 G C -1.094 173.840 174.900 0.058 0.000 1.368 523 G CA -0.574 44.577 45.100 0.085 0.000 1.044 523 G HN 0.481 nan 8.290 nan 0.000 0.543 524 V N 0.796 120.736 119.914 0.044 0.000 2.370 524 V HA 0.665 4.781 4.120 -0.006 0.000 0.279 524 V C 0.914 177.018 176.094 0.016 0.000 1.029 524 V CA 0.701 63.018 62.300 0.027 0.000 0.870 524 V CB -0.037 31.801 31.823 0.025 0.000 0.984 524 V HN 1.779 nan 8.190 nan 0.000 0.451 525 G N 4.266 113.070 108.800 0.008 0.000 2.781 525 G HA2 0.158 4.114 3.960 -0.006 0.000 0.683 525 G HA3 0.158 4.114 3.960 -0.006 0.000 0.683 525 G C 0.724 175.626 174.900 0.005 0.000 1.390 525 G CA -0.075 45.028 45.100 0.004 0.000 0.850 525 G HN 1.381 nan 8.290 nan 0.000 0.557 526 A N -0.203 122.618 122.820 0.002 0.000 1.940 526 A HA 0.065 4.382 4.320 -0.006 0.000 0.219 526 A C 1.845 179.433 177.584 0.006 0.000 1.176 526 A CA 2.532 54.570 52.037 0.002 0.000 0.631 526 A CB -0.367 18.633 19.000 0.001 0.000 0.814 526 A HN 1.692 nan 8.150 nan 0.000 0.446 527 D N -0.232 120.172 120.400 0.007 0.000 2.561 527 D HA 0.441 5.077 4.640 -0.006 0.000 0.232 527 D C 0.277 176.584 176.300 0.012 0.000 1.198 527 D CA 0.187 54.193 54.000 0.009 0.000 0.826 527 D CB -0.723 40.081 40.800 0.008 0.000 0.992 527 D HN 0.358 nan 8.370 nan 0.000 0.490 528 A N 0.227 123.056 122.820 0.015 0.000 2.520 528 A HA 0.532 4.848 4.320 -0.006 0.000 0.245 528 A C 1.165 178.761 177.584 0.021 0.000 1.072 528 A CA 0.098 52.148 52.037 0.021 0.000 0.761 528 A CB 0.222 19.238 19.000 0.026 0.000 1.004 528 A HN 0.355 nan 8.150 nan 0.000 0.499 529 G N -0.036 108.776 108.800 0.021 0.000 2.514 529 G HA2 0.386 4.342 3.960 -0.006 0.000 0.245 529 G HA3 0.386 4.342 3.960 -0.006 0.000 0.245 529 G C 0.400 175.315 174.900 0.025 0.000 1.488 529 G CA -0.267 44.845 45.100 0.020 0.000 1.063 529 G HN 0.544 nan 8.290 nan 0.000 0.557 530 L N -0.036 121.201 121.223 0.024 0.000 2.664 530 L HA 0.272 4.608 4.340 -0.006 0.000 0.233 530 L C 2.458 179.345 176.870 0.028 0.000 1.113 530 L CA 0.408 55.266 54.840 0.030 0.000 0.896 530 L CB 0.203 42.278 42.059 0.027 0.000 1.163 530 L HN 0.443 nan 8.230 nan 0.000 0.497 531 E N 0.232 120.443 120.200 0.019 0.000 2.086 531 E HA 0.040 4.386 4.350 -0.006 0.000 0.190 531 E C 0.187 176.787 176.600 -0.000 0.000 0.975 531 E CA 0.676 57.081 56.400 0.007 0.000 0.813 531 E CB 0.168 29.868 29.700 0.000 0.000 0.768 531 E HN 0.159 nan 8.360 nan 0.000 0.457 532 K N 1.204 121.609 120.400 0.009 0.000 2.575 532 K HA 0.470 4.786 4.320 -0.006 0.000 0.236 532 K C -0.332 176.286 176.600 0.030 0.000 0.976 532 K CA -0.102 56.190 56.287 0.007 0.000 0.985 532 K CB 1.484 33.988 32.500 0.007 0.000 1.198 532 K HN -0.022 nan 8.250 nan 0.000 0.464 533 L N 0.219 121.463 121.223 0.035 0.000 2.354 533 L HA 0.628 4.964 4.340 -0.006 0.000 0.264 533 L C 0.794 177.693 176.870 0.048 0.000 1.008 533 L CA -1.416 53.464 54.840 0.067 0.000 0.819 533 L CB 2.033 44.142 42.059 0.083 0.000 1.339 533 L HN 0.503 nan 8.230 nan 0.000 0.420 534 G N 1.424 110.281 108.800 0.095 0.000 2.476 534 G HA2 0.552 4.508 3.960 -0.006 0.000 0.269 534 G HA3 0.552 4.508 3.960 -0.006 0.000 0.269 534 G C -0.579 174.215 174.900 -0.178 0.000 1.195 534 G CA -0.361 44.693 45.100 -0.077 0.000 0.843 534 G HN 0.266 nan 8.290 nan 0.000 0.545 535 I N 1.079 121.349 120.570 -0.500 0.000 2.389 535 I HA 0.444 4.610 4.170 -0.006 0.000 0.288 535 I C -0.960 174.838 176.117 -0.532 0.000 0.999 535 I CA -0.798 60.331 61.300 -0.284 0.000 1.129 535 I CB 1.046 38.976 38.000 -0.117 0.000 1.288 535 I HN 0.238 nan 8.210 nan 0.000 0.444 536 F N 4.506 124.469 119.950 0.021 0.000 2.563 536 F HA 0.484 5.007 4.527 -0.006 0.000 0.316 536 F C 0.307 176.111 175.800 0.007 0.000 1.076 536 F CA -1.126 56.881 58.000 0.011 0.000 0.921 536 F CB 1.816 40.822 39.000 0.010 0.000 1.209 536 F HN -0.028 nan 8.300 nan 0.000 0.462 537 V N 3.366 123.386 119.914 0.177 0.000 2.439 537 V HA 0.064 4.180 4.120 -0.006 0.000 0.271 537 V C 1.015 177.167 176.094 0.097 0.000 1.040 537 V CA -0.086 62.269 62.300 0.092 0.000 1.002 537 V CB 0.880 32.727 31.823 0.041 0.000 1.000 537 V HN 0.810 nan 8.190 nan 0.000 0.477 538 K N 3.084 123.529 120.400 0.074 0.000 2.044 538 K HA 0.038 4.355 4.320 -0.006 0.000 0.204 538 K C 0.816 177.436 176.600 0.033 0.000 1.045 538 K CA 1.349 57.668 56.287 0.054 0.000 0.951 538 K CB 0.396 32.925 32.500 0.049 0.000 0.738 538 K HN 0.826 nan 8.250 nan 0.000 0.443 539 T N -1.836 112.735 114.554 0.027 0.000 2.906 539 T HA 0.507 4.853 4.350 -0.006 0.000 0.295 539 T C -0.737 173.969 174.700 0.010 0.000 1.061 539 T CA -0.946 61.164 62.100 0.017 0.000 1.000 539 T CB 2.231 71.107 68.868 0.014 0.000 1.103 539 T HN -0.183 nan 8.240 nan 0.000 0.486 540 V N 2.628 122.545 119.914 0.005 0.000 2.350 540 V HA 0.392 4.508 4.120 -0.006 0.000 0.285 540 V C 0.367 176.460 176.094 -0.000 0.000 1.014 540 V CA -0.770 61.528 62.300 -0.003 0.000 0.831 540 V CB 1.350 33.170 31.823 -0.005 0.000 1.000 540 V HN 1.151 nan 8.190 nan 0.000 0.433 541 T N 3.874 118.428 114.554 -0.000 0.000 2.853 541 T HA 0.134 4.480 4.350 -0.006 0.000 0.298 541 T C 0.190 174.890 174.700 0.001 0.000 0.978 541 T CA 0.001 62.102 62.100 0.002 0.000 1.152 541 T CB 0.609 69.480 68.868 0.005 0.000 0.914 541 T HN 0.748 nan 8.240 nan 0.000 0.539 542 E N 1.818 122.019 120.200 0.002 0.000 2.415 542 E HA 0.331 4.677 4.350 -0.006 0.000 0.263 542 E C 1.402 178.003 176.600 0.002 0.000 0.995 542 E CA 1.268 57.669 56.400 0.002 0.000 0.915 542 E CB -0.307 29.394 29.700 0.002 0.000 0.951 542 E HN 0.833 nan 8.360 nan 0.000 0.449 543 G N 2.649 111.450 108.800 0.002 0.000 2.212 543 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.266 543 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.266 543 G C 0.637 175.540 174.900 0.005 0.000 0.978 543 G CA 0.262 45.364 45.100 0.003 0.000 0.632 543 G HN 0.910 nan 8.290 nan 0.000 0.537 544 G N -0.904 107.898 108.800 0.004 0.000 2.616 544 G HA2 0.656 4.612 3.960 -0.006 0.000 0.268 544 G HA3 0.656 4.612 3.960 -0.006 0.000 0.268 544 G C 1.311 176.215 174.900 0.006 0.000 1.213 544 G CA 0.868 45.971 45.100 0.006 0.000 0.926 544 G HN 1.232 nan 8.290 nan 0.000 0.523 545 A N 0.185 123.011 122.820 0.010 0.000 1.877 545 A HA 0.119 4.435 4.320 -0.006 0.000 0.216 545 A C 2.764 180.348 177.584 0.000 0.000 1.186 545 A CA 2.627 54.672 52.037 0.014 0.000 0.620 545 A CB -0.941 18.078 19.000 0.031 0.000 0.822 545 A HN 1.292 nan 8.150 nan 0.000 0.443 546 A N -1.040 121.770 122.820 -0.017 0.000 1.883 546 A HA -0.239 4.078 4.320 -0.006 0.000 0.217 546 A C 2.238 179.805 177.584 -0.029 0.000 1.186 546 A CA 1.904 53.911 52.037 -0.050 0.000 0.624 546 A CB -0.627 18.328 19.000 -0.076 0.000 0.822 546 A HN 0.568 nan 8.150 nan 0.000 0.444 547 Q N -0.038 119.752 119.800 -0.016 0.000 2.002 547 Q HA -0.214 4.122 4.340 -0.006 0.000 0.204 547 Q C 2.289 178.286 176.000 -0.005 0.000 0.988 547 Q CA 1.990 57.787 55.803 -0.009 0.000 0.843 547 Q CB -0.323 28.413 28.738 -0.004 0.000 0.908 547 Q HN 0.685 nan 8.270 nan 0.000 0.420 548 R N 0.292 120.791 120.500 -0.001 0.000 2.127 548 R HA -0.168 4.168 4.340 -0.006 0.000 0.238 548 R C 2.009 178.311 176.300 0.003 0.000 1.134 548 R CA 1.573 57.674 56.100 0.002 0.000 0.975 548 R CB -0.236 30.067 30.300 0.005 0.000 0.865 548 R HN 0.418 nan 8.270 nan 0.000 0.447 549 D N -1.545 118.857 120.400 0.003 0.000 2.144 549 D HA -0.095 4.541 4.640 -0.006 0.000 0.200 549 D C 1.297 177.600 176.300 0.004 0.000 0.978 549 D CA 1.873 55.878 54.000 0.008 0.000 0.833 549 D CB 0.139 40.944 40.800 0.008 0.000 0.961 549 D HN 0.311 nan 8.370 nan 0.000 0.470 550 G N -0.343 108.456 108.800 -0.001 0.000 2.258 550 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.233 550 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.233 550 G C 1.430 176.328 174.900 -0.003 0.000 1.006 550 G CA 0.395 45.492 45.100 -0.004 0.000 0.620 550 G HN 0.364 nan 8.290 nan 0.000 0.511 551 R N -0.018 120.489 120.500 0.012 0.000 2.080 551 R HA 0.334 4.670 4.340 -0.006 0.000 0.222 551 R C 1.210 177.569 176.300 0.099 0.000 1.107 551 R CA 0.687 56.810 56.100 0.038 0.000 0.980 551 R CB 0.029 30.385 30.300 0.093 0.000 0.879 551 R HN 0.456 nan 8.270 nan 0.000 0.439 552 I N 2.495 123.103 120.570 0.063 0.000 2.471 552 I HA -0.016 4.150 4.170 -0.006 0.000 0.286 552 I C 0.074 176.209 176.117 0.030 0.000 1.079 552 I CA 0.192 61.517 61.300 0.040 0.000 1.398 552 I CB 0.716 38.656 38.000 -0.101 0.000 1.403 552 I HN 0.097 nan 8.210 nan 0.000 0.530 553 Q N 5.228 125.065 119.800 0.062 0.000 2.399 553 Q HA 0.457 4.793 4.340 -0.006 0.000 0.276 553 Q C -0.573 175.457 176.000 0.049 0.000 1.098 553 Q CA -1.040 54.791 55.803 0.046 0.000 0.827 553 Q CB 2.268 31.038 28.738 0.053 0.000 1.386 553 Q HN 0.319 nan 8.270 nan 0.000 0.443 554 V N 2.518 122.454 119.914 0.037 0.000 2.720 554 V HA -0.170 3.947 4.120 -0.006 0.000 0.307 554 V C 0.644 176.774 176.094 0.061 0.000 1.071 554 V CA 1.215 63.541 62.300 0.042 0.000 1.199 554 V CB -0.668 31.171 31.823 0.026 0.000 0.900 554 V HN 0.935 nan 8.190 nan 0.000 0.494 555 N N 0.633 119.384 118.700 0.086 0.000 2.972 555 N HA -0.156 4.580 4.740 -0.006 0.000 0.225 555 N C -0.111 175.528 175.510 0.216 0.000 0.883 555 N CA 1.276 54.395 53.050 0.115 0.000 1.010 555 N CB -0.998 37.512 38.487 0.039 0.000 1.052 555 N HN 0.828 nan 8.380 nan 0.000 0.598 556 D N 1.290 121.790 120.400 0.167 0.000 2.506 556 D HA -0.007 4.630 4.640 -0.006 0.000 0.234 556 D C 0.576 176.968 176.300 0.154 0.000 1.143 556 D CA 0.528 54.617 54.000 0.149 0.000 0.871 556 D CB 0.459 41.305 40.800 0.076 0.000 1.190 556 D HN 0.262 nan 8.370 nan 0.000 0.459 557 Q N 1.475 121.309 119.800 0.055 0.000 2.243 557 Q HA 0.380 4.716 4.340 -0.006 0.000 0.252 557 Q C -0.590 175.276 176.000 -0.223 0.000 0.909 557 Q CA -0.633 55.020 55.803 -0.251 0.000 0.922 557 Q CB 0.772 29.310 28.738 -0.334 0.000 1.215 557 Q HN 0.415 nan 8.270 nan 0.000 0.427 558 I N 4.708 125.137 120.570 -0.236 0.000 2.301 558 I HA 0.054 4.220 4.170 -0.006 0.000 0.292 558 I C 0.514 176.558 176.117 -0.122 0.000 1.046 558 I CA -0.277 60.955 61.300 -0.113 0.000 1.282 558 I CB 1.161 39.159 38.000 -0.004 0.000 1.409 558 I HN 0.589 nan 8.210 nan 0.000 0.484 559 V N 4.640 124.497 119.914 -0.095 0.000 2.795 559 V HA 0.120 4.237 4.120 -0.006 0.000 0.243 559 V C 0.661 176.732 176.094 -0.037 0.000 1.069 559 V CA 0.868 63.118 62.300 -0.084 0.000 1.089 559 V CB -0.048 31.723 31.823 -0.088 0.000 0.756 559 V HN 0.771 nan 8.190 nan 0.000 0.471 560 E N -0.416 119.774 120.200 -0.017 0.000 2.343 560 E HA 0.533 4.879 4.350 -0.006 0.000 0.278 560 E C -2.074 174.501 176.600 -0.041 0.000 0.910 560 E CA -0.299 56.090 56.400 -0.018 0.000 0.757 560 E CB 2.783 32.468 29.700 -0.024 0.000 1.218 560 E HN -0.003 nan 8.360 nan 0.000 0.435 561 V N 3.517 123.373 119.914 -0.096 0.000 2.525 561 V HA 0.247 4.363 4.120 -0.006 0.000 0.299 561 V C -0.582 175.382 176.094 -0.216 0.000 1.034 561 V CA -0.804 61.340 62.300 -0.260 0.000 0.863 561 V CB 1.674 33.328 31.823 -0.282 0.000 0.999 561 V HN 0.908 nan 8.190 nan 0.000 0.423 562 D N 3.955 124.204 120.400 -0.251 0.000 2.701 562 D HA -0.196 4.440 4.640 -0.006 0.000 0.235 562 D C 1.384 177.628 176.300 -0.093 0.000 1.155 562 D CA 1.853 55.756 54.000 -0.163 0.000 0.649 562 D CB -1.003 39.700 40.800 -0.161 0.000 1.050 562 D HN 1.549 nan 8.370 nan 0.000 0.425 563 G N -0.825 107.930 108.800 -0.074 0.000 2.155 563 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.257 563 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.257 563 G C 0.367 175.256 174.900 -0.019 0.000 0.983 563 G CA 0.381 45.458 45.100 -0.039 0.000 0.676 563 G HN 0.559 nan 8.290 nan 0.000 0.528 564 I N 1.410 121.970 120.570 -0.017 0.000 2.321 564 I HA 0.412 4.578 4.170 -0.006 0.000 0.291 564 I C 0.870 177.017 176.117 0.050 0.000 0.998 564 I CA -0.573 60.750 61.300 0.038 0.000 1.227 564 I CB 1.837 39.876 38.000 0.064 0.000 1.368 564 I HN 0.117 nan 8.210 nan 0.000 0.466 565 S N 6.365 122.097 115.700 0.053 0.000 2.533 565 S HA 0.278 4.744 4.470 -0.006 0.000 0.282 565 S C 0.586 175.230 174.600 0.074 0.000 1.304 565 S CA -0.226 57.995 58.200 0.033 0.000 1.063 565 S CB 0.326 63.527 63.200 0.001 0.000 0.881 565 S HN 0.572 nan 8.310 nan 0.000 0.493 566 L N 5.358 126.607 121.223 0.045 0.000 2.965 566 L HA 0.304 4.640 4.340 -0.006 0.000 0.254 566 L C -0.691 176.170 176.870 -0.015 0.000 1.220 566 L CA -0.243 54.633 54.840 0.060 0.000 1.023 566 L CB 0.744 42.833 42.059 0.050 0.000 1.355 566 L HN 0.420 nan 8.230 nan 0.000 0.545 567 V N 0.892 120.787 119.914 -0.031 0.000 2.348 567 V HA 0.501 4.617 4.120 -0.006 0.000 0.270 567 V C 0.995 177.068 176.094 -0.035 0.000 1.037 567 V CA -0.071 62.202 62.300 -0.044 0.000 0.872 567 V CB 0.642 32.445 31.823 -0.033 0.000 1.002 567 V HN 0.581 nan 8.190 nan 0.000 0.464 568 G N 3.984 112.767 108.800 -0.028 0.000 2.325 568 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.248 568 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.248 568 G C -0.304 174.559 174.900 -0.062 0.000 1.108 568 G CA 0.074 45.159 45.100 -0.025 0.000 0.881 568 G HN 1.432 nan 8.290 nan 0.000 0.494 569 V N -2.921 116.965 119.914 -0.047 0.000 3.155 569 V HA 0.982 5.098 4.120 -0.006 0.000 0.313 569 V C 0.692 176.796 176.094 0.015 0.000 1.162 569 V CA -0.092 62.164 62.300 -0.073 0.000 1.048 569 V CB 1.620 33.402 31.823 -0.069 0.000 1.092 569 V HN 1.333 nan 8.190 nan 0.000 0.447 570 T N -1.448 113.135 114.554 0.049 0.000 2.899 570 T HA 0.246 4.592 4.350 -0.006 0.000 0.295 570 T C 0.828 175.603 174.700 0.124 0.000 1.033 570 T CA 0.529 62.680 62.100 0.084 0.000 1.084 570 T CB 1.208 70.128 68.868 0.087 0.000 0.979 570 T HN 0.916 nan 8.240 nan 0.000 0.532 571 Q N 0.896 120.751 119.800 0.092 0.000 2.181 571 Q HA -0.216 4.121 4.340 -0.006 0.000 0.205 571 Q C 2.204 178.253 176.000 0.082 0.000 0.980 571 Q CA 1.535 57.389 55.803 0.085 0.000 0.862 571 Q CB -0.125 28.654 28.738 0.069 0.000 0.905 571 Q HN 0.839 nan 8.270 nan 0.000 0.429 572 N N -0.535 118.217 118.700 0.087 0.000 2.171 572 N HA -0.149 4.587 4.740 -0.006 0.000 0.184 572 N C 1.718 177.277 175.510 0.082 0.000 1.021 572 N CA 0.730 53.822 53.050 0.070 0.000 0.854 572 N CB -0.131 38.393 38.487 0.061 0.000 0.994 572 N HN 0.237 nan 8.380 nan 0.000 0.426 573 F N 2.027 121.977 119.950 0.001 0.000 2.091 573 F HA -0.228 4.304 4.527 0.008 0.000 0.299 573 F C 2.355 178.151 175.800 -0.007 0.000 1.103 573 F CA 1.896 59.893 58.000 -0.005 0.000 1.228 573 F CB -0.425 38.571 39.000 -0.007 0.000 0.984 573 F HN 0.075 nan 8.300 nan 0.000 0.477 574 A N 0.305 123.196 122.820 0.118 0.000 1.877 574 A HA -0.069 4.248 4.320 -0.006 0.000 0.216 574 A C 2.396 179.947 177.584 -0.055 0.000 1.186 574 A CA 1.841 53.897 52.037 0.031 0.000 0.620 574 A CB -1.617 17.438 19.000 0.092 0.000 0.822 574 A HN 0.532 nan 8.150 nan 0.000 0.443 575 A N -1.012 121.794 122.820 -0.024 0.000 1.902 575 A HA -0.094 4.222 4.320 -0.006 0.000 0.217 575 A C 2.302 179.841 177.584 -0.076 0.000 1.181 575 A CA 2.339 54.358 52.037 -0.030 0.000 0.623 575 A CB -1.306 17.692 19.000 -0.004 0.000 0.818 575 A HN 0.438 nan 8.150 nan 0.000 0.443 576 T N -0.368 114.113 114.554 -0.120 0.000 2.746 576 T HA -0.113 4.233 4.350 -0.006 0.000 0.267 576 T C 1.879 176.450 174.700 -0.216 0.000 1.039 576 T CA 1.523 63.529 62.100 -0.157 0.000 1.142 576 T CB -0.422 68.343 68.868 -0.172 0.000 0.866 576 T HN 0.156 nan 8.240 nan 0.000 0.444 577 V N 1.464 121.180 119.914 -0.331 0.000 2.295 577 V HA -0.127 3.990 4.120 -0.006 0.000 0.246 577 V C 2.481 178.469 176.094 -0.176 0.000 1.049 577 V CA 1.562 63.673 62.300 -0.315 0.000 1.024 577 V CB -0.635 30.943 31.823 -0.409 0.000 0.648 577 V HN 0.430 nan 8.190 nan 0.000 0.447 578 L N 0.046 121.196 121.223 -0.121 0.000 2.093 578 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 578 L C 2.749 179.593 176.870 -0.044 0.000 1.085 578 L CA 1.979 56.786 54.840 -0.055 0.000 0.755 578 L CB -0.652 41.411 42.059 0.007 0.000 0.904 578 L HN 0.403 nan 8.230 nan 0.000 0.435 579 R N 0.105 120.573 120.500 -0.054 0.000 2.092 579 R HA -0.123 4.214 4.340 -0.006 0.000 0.231 579 R C 1.693 177.963 176.300 -0.051 0.000 1.119 579 R CA 1.655 57.731 56.100 -0.041 0.000 0.970 579 R CB -0.352 29.925 30.300 -0.038 0.000 0.864 579 R HN 0.296 nan 8.270 nan 0.000 0.440 580 N N 1.098 119.752 118.700 -0.076 0.000 2.457 580 N HA -0.068 4.668 4.740 -0.006 0.000 0.180 580 N C 0.113 175.579 175.510 -0.074 0.000 1.050 580 N CA 1.219 54.223 53.050 -0.076 0.000 0.906 580 N CB -0.229 38.201 38.487 -0.095 0.000 0.968 580 N HN 0.484 nan 8.380 nan 0.000 0.445 581 T N -0.380 114.125 114.554 -0.082 0.000 2.906 581 T HA 0.199 4.545 4.350 -0.006 0.000 0.320 581 T C 0.180 174.848 174.700 -0.054 0.000 1.088 581 T CA -0.085 61.963 62.100 -0.086 0.000 1.120 581 T CB 1.106 69.906 68.868 -0.113 0.000 1.000 581 T HN -0.132 nan 8.240 nan 0.000 0.550 582 K N 0.976 121.345 120.400 -0.052 0.000 2.512 582 K HA 0.617 4.933 4.320 -0.006 0.000 0.263 582 K C 0.859 177.444 176.600 -0.025 0.000 0.966 582 K CA -0.125 56.144 56.287 -0.031 0.000 0.851 582 K CB 1.582 34.065 32.500 -0.029 0.000 1.395 582 K HN 1.064 nan 8.250 nan 0.000 0.440 583 G N 2.285 111.079 108.800 -0.010 0.000 2.622 583 G HA2 -0.362 3.595 3.960 -0.006 0.000 0.307 583 G HA3 -0.362 3.595 3.960 -0.006 0.000 0.307 583 G C -0.033 174.871 174.900 0.006 0.000 1.226 583 G CA 0.518 45.616 45.100 -0.002 0.000 0.997 583 G HN 0.584 nan 8.290 nan 0.000 0.551 584 N N 0.748 119.450 118.700 0.003 0.000 2.482 584 N HA 0.442 5.178 4.740 -0.006 0.000 0.242 584 N C -0.069 175.436 175.510 -0.008 0.000 1.100 584 N CA 0.007 53.066 53.050 0.016 0.000 0.946 584 N CB 0.678 39.176 38.487 0.018 0.000 1.227 584 N HN 0.562 nan 8.380 nan 0.000 0.508 585 V N 4.527 124.440 119.914 -0.001 0.000 2.465 585 V HA 0.360 4.476 4.120 -0.006 0.000 0.279 585 V C 0.650 176.641 176.094 -0.171 0.000 1.045 585 V CA -0.588 61.630 62.300 -0.136 0.000 0.938 585 V CB 0.804 32.516 31.823 -0.185 0.000 0.986 585 V HN 0.480 nan 8.190 nan 0.000 0.467 586 R N 4.392 124.723 120.500 -0.282 0.000 2.229 586 R HA 0.608 4.944 4.340 -0.006 0.000 0.328 586 R C -1.271 174.815 176.300 -0.357 0.000 1.009 586 R CA -0.133 55.865 56.100 -0.169 0.000 0.864 586 R CB 1.005 31.248 30.300 -0.095 0.000 1.085 586 R HN 0.539 nan 8.270 nan 0.000 0.453 587 F N 0.889 120.818 119.950 -0.034 0.000 2.538 587 F HA 0.461 4.980 4.527 -0.014 0.000 0.325 587 F C 0.048 175.797 175.800 -0.085 0.000 1.066 587 F CA -1.210 56.752 58.000 -0.064 0.000 0.946 587 F CB 1.788 40.742 39.000 -0.078 0.000 1.199 587 F HN 0.040 nan 8.300 nan 0.000 0.473 588 V N 4.370 124.330 119.914 0.077 0.000 2.417 588 V HA 0.425 4.541 4.120 -0.006 0.000 0.291 588 V C -0.369 175.638 176.094 -0.146 0.000 1.024 588 V CA -0.625 61.648 62.300 -0.044 0.000 0.861 588 V CB 1.358 33.155 31.823 -0.043 0.000 0.985 588 V HN 0.413 nan 8.190 nan 0.000 0.436 589 I N 3.672 123.992 120.570 -0.418 0.000 2.493 589 I HA 0.675 4.841 4.170 -0.006 0.000 0.298 589 I C 0.634 176.351 176.117 -0.667 0.000 0.998 589 I CA -0.261 60.663 61.300 -0.627 0.000 1.137 589 I CB 1.777 39.180 38.000 -0.995 0.000 1.310 589 I HN 0.705 nan 8.210 nan 0.000 0.445 590 G N 5.165 113.765 108.800 -0.332 0.000 2.470 590 G HA2 0.718 4.675 3.960 -0.006 0.000 0.320 590 G HA3 0.718 4.675 3.960 -0.006 0.000 0.320 590 G C -0.814 174.110 174.900 0.040 0.000 1.245 590 G CA -0.590 44.439 45.100 -0.118 0.000 0.935 590 G HN 0.575 nan 8.290 nan 0.000 0.476 591 R N 1.568 122.171 120.500 0.172 0.000 2.651 591 R HA 0.355 4.691 4.340 -0.006 0.000 0.278 591 R C -0.511 175.881 176.300 0.153 0.000 1.010 591 R CA -0.611 55.615 56.100 0.211 0.000 0.896 591 R CB 2.028 32.530 30.300 0.337 0.000 1.211 591 R HN 0.574 nan 8.270 nan 0.000 0.456 592 E N 0.000 120.268 120.200 0.113 0.000 2.725 592 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 592 E CA 0.000 56.447 56.400 0.078 0.000 0.976 592 E CB 0.000 29.734 29.700 0.057 0.000 0.812 592 E HN 0.000 nan 8.360 nan 0.000 0.440