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 3gey_1_A DATA FIRST_RESID 460 DATA SEQUENCE LPEHWTDMNH QLFCMVQLEP GQSEYNTIKD KFTRTCSSYA IEKIERIQNA DATA SEQUENCE FLWQSYQVKK RQMDIKNXXX NNERLLFHGT DADSVPYVNQ HGFNRSCXXX DATA SEQUENCE XXXSYGKGTY FAVDASYSAK DTYSKPDSNG RKHMYVVRVL TGVFTKGRAG DATA SEQUENCE LVTPPPKNPH NPTDLFDSVT NNTRSPKLFV VFFDNQAYPE YLITFTA 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 460 L HA 0.000 nan 4.340 nan 0.000 0.249 460 L C 0.000 176.441 176.870 -0.715 0.000 1.165 460 L CA 0.000 54.470 54.840 -0.617 0.000 0.813 460 L CB 0.000 41.730 42.059 -0.549 0.000 0.961 461 P HA 0.113 nan 4.420 nan 0.000 0.265 461 P C 0.650 177.611 177.300 -0.565 0.000 1.187 461 P CA -0.068 62.493 63.100 -0.899 0.000 0.766 461 P CB 0.663 31.482 31.700 -1.468 0.000 0.820 462 E N 1.707 121.800 120.200 -0.178 0.000 2.208 462 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 462 E C 1.392 178.002 176.600 0.017 0.000 0.988 462 E CA 0.993 57.358 56.400 -0.059 0.000 0.828 462 E CB -0.612 29.095 29.700 0.012 0.000 0.763 462 E HN 0.600 nan 8.360 nan 0.000 0.478 463 H N -0.971 118.107 119.070 0.014 0.000 2.556 463 H HA 0.003 4.558 4.556 -0.001 0.000 0.268 463 H C -0.376 175.083 175.328 0.218 0.000 0.996 463 H CA -0.089 56.023 56.048 0.107 0.000 1.157 463 H CB -0.520 29.315 29.762 0.122 0.000 1.355 463 H HN 0.115 nan 8.280 nan 0.000 0.597 464 W N 3.439 124.401 121.300 -0.564 0.000 2.112 464 W HA 0.204 4.864 4.660 -0.001 0.000 0.349 464 W C 0.854 177.247 176.519 -0.211 0.000 1.289 464 W CA -0.053 57.037 57.345 -0.426 0.000 1.256 464 W CB 0.559 29.749 29.460 -0.451 0.000 1.148 464 W HN 0.101 nan 8.180 nan 0.000 0.590 465 T N -1.211 113.348 114.554 0.007 0.000 2.902 465 T HA 0.261 4.610 4.350 -0.001 0.000 0.280 465 T C -0.451 174.243 174.700 -0.009 0.000 0.992 465 T CA -0.870 61.221 62.100 -0.013 0.000 1.015 465 T CB 1.194 70.028 68.868 -0.057 0.000 1.044 465 T HN 0.245 nan 8.240 nan 0.000 0.520 466 D N 0.672 121.063 120.400 -0.015 0.000 2.458 466 D HA 0.163 4.802 4.640 -0.001 0.000 0.243 466 D C 0.639 176.911 176.300 -0.048 0.000 1.146 466 D CA 0.346 54.336 54.000 -0.016 0.000 0.877 466 D CB 0.434 41.218 40.800 -0.027 0.000 1.176 466 D HN 0.511 nan 8.370 nan 0.000 0.461 467 M N 2.278 121.860 119.600 -0.031 0.000 2.404 467 M HA 0.133 4.613 4.480 -0.001 0.000 0.271 467 M C -0.035 176.222 176.300 -0.072 0.000 1.128 467 M CA -0.250 55.013 55.300 -0.062 0.000 0.982 467 M CB 0.275 32.849 32.600 -0.043 0.000 1.445 467 M HN 0.350 nan 8.290 nan 0.000 0.495 468 N N 2.041 120.666 118.700 -0.124 0.000 2.727 468 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 468 N C -0.654 174.713 175.510 -0.238 0.000 1.048 468 N CA 1.036 53.920 53.050 -0.277 0.000 0.714 468 N CB -1.285 37.084 38.487 -0.196 0.000 0.959 468 N HN 0.550 nan 8.380 nan 0.000 0.544 469 H N -3.056 116.007 119.070 -0.011 0.000 2.992 469 H HA -0.162 4.393 4.556 -0.001 0.000 0.266 469 H C 0.423 175.742 175.328 -0.015 0.000 1.200 469 H CA 1.402 57.448 56.048 -0.004 0.000 1.135 469 H CB -1.656 28.107 29.762 0.002 0.000 1.282 469 H HN 0.578 nan 8.280 nan 0.000 0.351 470 Q N 0.025 119.863 119.800 0.062 0.000 2.212 470 Q HA 0.468 4.807 4.340 -0.001 0.000 0.238 470 Q C 1.528 177.518 176.000 -0.017 0.000 0.955 470 Q CA -0.655 55.150 55.803 0.003 0.000 0.906 470 Q CB 1.282 29.999 28.738 -0.036 0.000 1.215 470 Q HN 0.296 nan 8.270 nan 0.000 0.478 471 L N -0.169 121.009 121.223 -0.075 0.000 2.664 471 L HA 0.344 4.683 4.340 -0.001 0.000 0.233 471 L C -0.010 176.838 176.870 -0.036 0.000 1.113 471 L CA 0.119 54.868 54.840 -0.153 0.000 0.896 471 L CB 0.436 42.176 42.059 -0.532 0.000 1.163 471 L HN 0.418 nan 8.230 nan 0.000 0.497 472 F N 1.410 121.251 119.950 -0.182 0.000 2.596 472 F HA 0.581 5.108 4.527 -0.001 0.000 0.311 472 F C -0.956 174.742 175.800 -0.170 0.000 1.116 472 F CA -1.529 56.363 58.000 -0.180 0.000 0.957 472 F CB 1.435 40.317 39.000 -0.196 0.000 1.250 472 F HN -0.039 nan 8.300 nan 0.000 0.444 473 C N 5.849 124.427 119.300 -1.203 0.000 3.283 473 C HA 0.715 5.174 4.460 -0.001 0.000 0.359 473 C C -1.733 172.663 174.990 -0.989 0.000 1.160 473 C CA -1.082 57.299 59.018 -1.061 0.000 1.232 473 C CB 1.190 28.622 27.740 -0.512 0.000 1.571 473 C HN 0.855 nan 8.230 nan 0.000 0.522 474 M N 3.359 122.537 119.600 -0.704 0.000 2.113 474 M HA 0.445 4.924 4.480 -0.001 0.000 0.352 474 M C -0.471 175.659 176.300 -0.284 0.000 1.170 474 M CA -0.411 54.638 55.300 -0.418 0.000 1.053 474 M CB 1.280 33.735 32.600 -0.242 0.000 1.601 474 M HN 0.640 nan 8.290 nan 0.000 0.459 475 V N 3.745 123.506 119.914 -0.255 0.000 2.293 475 V HA 0.228 4.347 4.120 -0.001 0.000 0.275 475 V C 0.335 176.385 176.094 -0.073 0.000 1.021 475 V CA -0.774 61.422 62.300 -0.173 0.000 0.815 475 V CB 0.940 32.639 31.823 -0.207 0.000 1.025 475 V HN 0.835 nan 8.190 nan 0.000 0.448 476 Q N 4.087 123.863 119.800 -0.040 0.000 2.300 476 Q HA 0.295 4.634 4.340 -0.001 0.000 0.280 476 Q C -0.609 175.426 176.000 0.058 0.000 1.033 476 Q CA -0.032 55.783 55.803 0.020 0.000 0.903 476 Q CB 0.667 29.412 28.738 0.012 0.000 1.195 476 Q HN 0.661 nan 8.270 nan 0.000 0.386 477 L N 2.734 124.039 121.223 0.137 0.000 2.439 477 L HA 0.280 4.619 4.340 -0.001 0.000 0.261 477 L C 0.046 176.995 176.870 0.133 0.000 1.153 477 L CA -0.471 54.484 54.840 0.192 0.000 0.808 477 L CB 0.884 43.138 42.059 0.325 0.000 1.126 477 L HN 0.648 nan 8.230 nan 0.000 0.460 478 E N 2.562 122.796 120.200 0.057 0.000 2.146 478 E HA 0.316 4.665 4.350 -0.001 0.000 0.282 478 E C -2.438 173.979 176.600 -0.304 0.000 0.989 478 E CA -2.040 54.303 56.400 -0.095 0.000 0.799 478 E CB 1.193 30.864 29.700 -0.048 0.000 1.088 478 E HN 0.119 nan 8.360 nan 0.000 0.397 479 P HA 0.195 nan 4.420 nan 0.000 0.271 479 P C 0.471 177.523 177.300 -0.413 0.000 1.216 479 P CA 0.555 62.967 63.100 -1.147 0.000 0.776 479 P CB 1.038 32.147 31.700 -0.986 0.000 0.881 480 G N 0.927 109.596 108.800 -0.218 0.000 2.234 480 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.235 480 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.235 480 G C 0.021 174.918 174.900 -0.005 0.000 0.997 480 G CA -0.346 44.715 45.100 -0.064 0.000 0.623 480 G HN 0.582 nan 8.290 nan 0.000 0.514 481 Q N 0.483 120.287 119.800 0.006 0.000 2.260 481 Q HA 0.594 4.933 4.340 -0.001 0.000 0.242 481 Q C 1.253 177.310 176.000 0.096 0.000 0.932 481 Q CA 0.163 55.996 55.803 0.050 0.000 0.891 481 Q CB 1.659 30.427 28.738 0.050 0.000 1.222 481 Q HN 0.138 nan 8.270 nan 0.000 0.453 482 S N 1.278 117.021 115.700 0.073 0.000 2.374 482 S HA -0.258 4.211 4.470 -0.001 0.000 0.227 482 S C 1.616 176.258 174.600 0.070 0.000 1.037 482 S CA 2.002 60.241 58.200 0.066 0.000 1.024 482 S CB 0.026 63.255 63.200 0.048 0.000 0.861 482 S HN 0.701 nan 8.310 nan 0.000 0.456 483 E N -1.052 119.201 120.200 0.088 0.000 2.051 483 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 483 E C 1.919 178.541 176.600 0.036 0.000 0.991 483 E CA 1.405 57.849 56.400 0.074 0.000 0.799 483 E CB -0.372 29.417 29.700 0.148 0.000 0.748 483 E HN 0.767 nan 8.360 nan 0.000 0.449 484 Y N 1.224 121.512 120.300 -0.021 0.000 2.181 484 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 484 Y C 1.729 177.600 175.900 -0.049 0.000 1.146 484 Y CA 2.337 60.413 58.100 -0.041 0.000 1.164 484 Y CB -0.163 38.291 38.460 -0.010 0.000 0.982 484 Y HN 0.111 nan 8.280 nan 0.000 0.515 485 N N -1.176 117.646 118.700 0.204 0.000 2.216 485 N HA -0.146 4.594 4.740 -0.001 0.000 0.183 485 N C 1.594 177.112 175.510 0.013 0.000 1.017 485 N CA 1.671 54.799 53.050 0.130 0.000 0.861 485 N CB -0.202 38.368 38.487 0.139 0.000 0.986 485 N HN 0.255 nan 8.380 nan 0.000 0.428 486 T N 1.374 115.923 114.554 -0.010 0.000 2.720 486 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 486 T C 1.757 176.416 174.700 -0.067 0.000 1.037 486 T CA 0.784 62.866 62.100 -0.029 0.000 1.144 486 T CB -0.085 68.763 68.868 -0.033 0.000 0.864 486 T HN 0.155 nan 8.240 nan 0.000 0.444 487 I N 1.282 121.749 120.570 -0.171 0.000 2.353 487 I HA -0.041 4.129 4.170 -0.001 0.000 0.248 487 I C 2.385 178.427 176.117 -0.125 0.000 1.119 487 I CA 1.219 62.395 61.300 -0.208 0.000 1.417 487 I CB -1.012 36.716 38.000 -0.453 0.000 1.078 487 I HN 0.281 nan 8.210 nan 0.000 0.421 488 K N 1.016 121.297 120.400 -0.198 0.000 2.097 488 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 488 K C 1.603 178.233 176.600 0.049 0.000 1.049 488 K CA 1.583 57.800 56.287 -0.116 0.000 0.933 488 K CB 0.052 32.468 32.500 -0.140 0.000 0.717 488 K HN 0.197 nan 8.250 nan 0.000 0.442 489 D N 0.789 121.210 120.400 0.035 0.000 2.144 489 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 489 D C 1.598 177.945 176.300 0.079 0.000 0.978 489 D CA 1.163 55.196 54.000 0.056 0.000 0.833 489 D CB 0.099 40.924 40.800 0.042 0.000 0.961 489 D HN 0.289 nan 8.370 nan 0.000 0.470 490 K N -0.416 120.053 120.400 0.114 0.000 2.217 490 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 490 K C 1.862 178.603 176.600 0.236 0.000 1.051 490 K CA 0.327 56.735 56.287 0.201 0.000 0.952 490 K CB 0.007 32.659 32.500 0.253 0.000 0.736 490 K HN 0.101 nan 8.250 nan 0.000 0.453 491 F N 1.696 121.635 119.950 -0.017 0.000 2.147 491 F HA -0.153 4.373 4.527 -0.001 0.000 0.291 491 F C 2.379 178.067 175.800 -0.186 0.000 1.093 491 F CA 1.618 59.486 58.000 -0.220 0.000 1.263 491 F CB -0.599 38.242 39.000 -0.264 0.000 1.036 491 F HN -0.031 nan 8.300 nan 0.000 0.481 492 T N -1.424 113.094 114.554 -0.060 0.000 2.962 492 T HA -0.177 4.172 4.350 -0.001 0.000 0.270 492 T C 2.127 176.744 174.700 -0.139 0.000 1.088 492 T CA 1.142 63.166 62.100 -0.127 0.000 1.127 492 T CB -0.739 68.156 68.868 0.045 0.000 0.883 492 T HN 0.356 nan 8.240 nan 0.000 0.493 493 R N 1.612 122.060 120.500 -0.085 0.000 2.185 493 R HA -0.146 4.193 4.340 -0.001 0.000 0.247 493 R C 1.837 178.084 176.300 -0.088 0.000 1.159 493 R CA 1.975 58.045 56.100 -0.050 0.000 0.988 493 R CB -0.324 29.980 30.300 0.006 0.000 0.871 493 R HN 0.712 nan 8.270 nan 0.000 0.458 494 T N -6.151 108.293 114.554 -0.183 0.000 3.080 494 T HA 0.180 4.529 4.350 -0.001 0.000 0.280 494 T C 0.497 175.038 174.700 -0.265 0.000 0.926 494 T CA -0.434 61.560 62.100 -0.178 0.000 0.883 494 T CB 0.214 68.999 68.868 -0.138 0.000 1.194 494 T HN 0.128 nan 8.240 nan 0.000 0.541 495 C N 3.339 122.369 119.300 -0.450 0.000 2.814 495 C HA 0.490 4.949 4.460 -0.001 0.000 0.242 495 C C 2.121 176.937 174.990 -0.290 0.000 1.704 495 C CA -0.166 58.547 59.018 -0.507 0.000 1.608 495 C CB -1.280 25.635 27.740 -1.374 0.000 2.939 495 C HN 0.734 nan 8.230 nan 0.000 0.512 496 S N 0.308 115.918 115.700 -0.149 0.000 2.507 496 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 496 S C 1.623 176.214 174.600 -0.016 0.000 0.988 496 S CA 1.371 59.541 58.200 -0.050 0.000 0.944 496 S CB -0.327 62.848 63.200 -0.041 0.000 0.762 496 S HN 0.752 nan 8.310 nan 0.000 0.526 497 S N -0.830 114.834 115.700 -0.061 0.000 2.528 497 S HA 0.250 4.719 4.470 -0.001 0.000 0.219 497 S C 0.074 174.593 174.600 -0.134 0.000 0.985 497 S CA -0.554 57.571 58.200 -0.126 0.000 0.914 497 S CB -0.517 62.544 63.200 -0.230 0.000 0.776 497 S HN 0.504 nan 8.310 nan 0.000 0.526 498 Y N 1.753 122.106 120.300 0.088 0.000 2.403 498 Y HA 0.653 5.203 4.550 -0.001 0.000 0.323 498 Y C 0.445 176.497 175.900 0.254 0.000 1.226 498 Y CA -0.862 57.378 58.100 0.234 0.000 1.235 498 Y CB 1.017 39.732 38.460 0.426 0.000 1.248 498 Y HN 0.193 nan 8.280 nan 0.000 0.489 499 A N 3.640 126.715 122.820 0.425 0.000 2.273 499 A HA 0.530 4.849 4.320 -0.001 0.000 0.315 499 A C -0.616 177.113 177.584 0.242 0.000 1.256 499 A CA -0.666 51.529 52.037 0.265 0.000 0.851 499 A CB -0.322 18.779 19.000 0.169 0.000 1.172 499 A HN 0.757 nan 8.150 nan 0.000 0.508 500 I N 2.766 123.426 120.570 0.151 0.000 2.505 500 I HA -0.020 4.149 4.170 -0.001 0.000 0.287 500 I C 1.511 177.677 176.117 0.081 0.000 1.104 500 I CA 0.288 61.607 61.300 0.031 0.000 1.387 500 I CB 0.907 38.843 38.000 -0.107 0.000 1.404 500 I HN 1.016 nan 8.210 nan 0.000 0.528 501 E N 7.700 127.938 120.200 0.063 0.000 2.122 501 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 501 E C 0.099 176.743 176.600 0.074 0.000 0.977 501 E CA 0.701 57.135 56.400 0.056 0.000 0.820 501 E CB 0.484 30.195 29.700 0.019 0.000 0.770 501 E HN 0.713 nan 8.360 nan 0.000 0.462 502 K N -0.677 119.761 120.400 0.064 0.000 2.660 502 K HA 0.376 4.695 4.320 -0.001 0.000 0.285 502 K C -1.463 175.165 176.600 0.047 0.000 0.997 502 K CA -0.747 55.606 56.287 0.110 0.000 0.861 502 K CB 0.820 33.371 32.500 0.085 0.000 1.469 502 K HN -0.044 nan 8.250 nan 0.000 0.395 503 I N 1.252 121.878 120.570 0.094 0.000 2.466 503 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 503 I C -0.997 175.190 176.117 0.117 0.000 1.026 503 I CA -0.704 60.605 61.300 0.015 0.000 1.078 503 I CB 2.138 40.022 38.000 -0.193 0.000 1.249 503 I HN 0.583 nan 8.210 nan 0.000 0.429 504 E N 5.270 125.541 120.200 0.118 0.000 2.176 504 E HA 0.377 4.726 4.350 -0.001 0.000 0.267 504 E C -0.707 175.954 176.600 0.101 0.000 0.893 504 E CA -0.935 55.519 56.400 0.089 0.000 0.761 504 E CB 2.613 32.324 29.700 0.019 0.000 1.133 504 E HN 0.393 nan 8.360 nan 0.000 0.409 505 R N 4.170 124.679 120.500 0.015 0.000 2.316 505 R HA 0.206 4.545 4.340 -0.001 0.000 0.314 505 R C -0.482 175.590 176.300 -0.381 0.000 1.069 505 R CA -0.247 55.685 56.100 -0.281 0.000 0.959 505 R CB 0.270 30.415 30.300 -0.258 0.000 0.987 505 R HN 0.527 nan 8.270 nan 0.000 0.446 506 I N 5.337 125.676 120.570 -0.384 0.000 2.379 506 I HA 0.051 4.220 4.170 -0.001 0.000 0.290 506 I C 0.227 176.037 176.117 -0.513 0.000 1.063 506 I CA 0.151 61.255 61.300 -0.327 0.000 1.351 506 I CB 1.246 39.149 38.000 -0.161 0.000 1.410 506 I HN 0.481 nan 8.210 nan 0.000 0.505 507 Q N 5.780 125.139 119.800 -0.734 0.000 2.563 507 Q HA 0.242 4.581 4.340 -0.001 0.000 0.232 507 Q C -0.501 175.221 176.000 -0.464 0.000 1.106 507 Q CA -0.364 54.682 55.803 -1.262 0.000 0.913 507 Q CB 0.866 28.720 28.738 -1.474 0.000 1.175 507 Q HN 0.444 nan 8.270 nan 0.000 0.540 508 N N 1.220 119.979 118.700 0.099 0.000 2.707 508 N HA 0.216 4.955 4.740 -0.001 0.000 0.235 508 N C 0.387 176.258 175.510 0.601 0.000 1.028 508 N CA -0.047 53.248 53.050 0.408 0.000 0.906 508 N CB 1.369 40.096 38.487 0.400 0.000 1.131 508 N HN 0.578 nan 8.380 nan 0.000 0.509 509 A N 3.725 126.827 122.820 0.470 0.000 1.948 509 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 509 A C 1.492 179.438 177.584 0.604 0.000 1.177 509 A CA 1.252 53.585 52.037 0.494 0.000 0.636 509 A CB -0.471 18.710 19.000 0.303 0.000 0.815 509 A HN 0.569 nan 8.150 nan 0.000 0.449 510 F N -0.383 119.734 119.950 0.277 0.000 2.128 510 F HA 0.015 4.542 4.527 -0.001 0.000 0.295 510 F C 2.245 178.188 175.800 0.238 0.000 1.100 510 F CA 0.403 58.525 58.000 0.204 0.000 1.260 510 F CB -1.119 37.957 39.000 0.127 0.000 1.009 510 F HN 0.090 nan 8.300 nan 0.000 0.476 511 L N -1.355 120.166 121.223 0.497 0.000 2.042 511 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 511 L C 2.588 179.770 176.870 0.520 0.000 1.076 511 L CA 1.436 56.550 54.840 0.457 0.000 0.749 511 L CB -0.683 41.647 42.059 0.451 0.000 0.893 511 L HN 0.381 nan 8.230 nan 0.000 0.432 512 W N 1.296 122.806 121.300 0.350 0.000 2.355 512 W HA -0.229 4.431 4.660 -0.001 0.000 0.309 512 W C 2.321 178.890 176.519 0.083 0.000 1.206 512 W CA 1.607 58.961 57.345 0.014 0.000 1.284 512 W CB -0.206 29.207 29.460 -0.078 0.000 1.145 512 W HN 0.293 nan 8.180 nan 0.000 0.502 513 Q N 0.185 120.145 119.800 0.267 0.000 2.030 513 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 513 Q C 2.401 178.404 176.000 0.004 0.000 0.986 513 Q CA 2.543 58.411 55.803 0.109 0.000 0.843 513 Q CB -0.635 28.197 28.738 0.157 0.000 0.904 513 Q HN 0.087 nan 8.270 nan 0.000 0.420 514 S N -0.073 115.667 115.700 0.067 0.000 2.382 514 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 514 S C 1.620 176.227 174.600 0.011 0.000 1.027 514 S CA 1.093 59.315 58.200 0.036 0.000 0.991 514 S CB -0.367 62.883 63.200 0.085 0.000 0.823 514 S HN 0.410 nan 8.310 nan 0.000 0.469 515 Y N 2.252 122.494 120.300 -0.098 0.000 2.200 515 Y HA -0.139 4.410 4.550 -0.001 0.000 0.290 515 Y C 2.485 178.203 175.900 -0.303 0.000 1.137 515 Y CA 1.484 59.484 58.100 -0.166 0.000 1.163 515 Y CB -0.250 38.118 38.460 -0.154 0.000 0.988 515 Y HN 0.121 nan 8.280 nan 0.000 0.518 516 Q N -0.360 119.210 119.800 -0.384 0.000 2.119 516 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 516 Q C 2.556 178.369 176.000 -0.311 0.000 0.972 516 Q CA 1.451 56.976 55.803 -0.462 0.000 0.847 516 Q CB -0.838 27.580 28.738 -0.532 0.000 0.903 516 Q HN 0.456 nan 8.270 nan 0.000 0.433 517 V N 1.600 121.381 119.914 -0.221 0.000 2.282 517 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 517 V C 2.422 178.402 176.094 -0.189 0.000 1.057 517 V CA 2.053 64.255 62.300 -0.163 0.000 1.032 517 V CB -0.459 31.298 31.823 -0.111 0.000 0.645 517 V HN 0.245 nan 8.190 nan 0.000 0.447 518 K N 0.684 120.946 120.400 -0.230 0.000 2.097 518 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 518 K C 2.124 178.543 176.600 -0.301 0.000 1.049 518 K CA 1.720 57.859 56.287 -0.246 0.000 0.933 518 K CB -0.403 31.946 32.500 -0.252 0.000 0.717 518 K HN 0.433 nan 8.250 nan 0.000 0.442 519 K N 0.030 120.179 120.400 -0.418 0.000 2.025 519 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 519 K C 2.092 178.551 176.600 -0.235 0.000 1.049 519 K CA 1.239 57.295 56.287 -0.386 0.000 0.933 519 K CB -0.032 32.183 32.500 -0.475 0.000 0.714 519 K HN 0.038 nan 8.250 nan 0.000 0.438 520 R N 0.346 120.723 120.500 -0.205 0.000 2.120 520 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 520 R C 2.452 178.679 176.300 -0.122 0.000 1.123 520 R CA 1.586 57.601 56.100 -0.142 0.000 0.975 520 R CB -0.086 30.140 30.300 -0.123 0.000 0.866 520 R HN 0.375 nan 8.270 nan 0.000 0.446 521 Q N -0.050 119.669 119.800 -0.134 0.000 2.119 521 Q HA -0.136 4.203 4.340 -0.001 0.000 0.201 521 Q C 2.063 177.999 176.000 -0.107 0.000 0.972 521 Q CA 1.360 57.094 55.803 -0.114 0.000 0.847 521 Q CB -0.019 28.646 28.738 -0.122 0.000 0.903 521 Q HN 0.332 nan 8.270 nan 0.000 0.433 522 M N 0.450 119.977 119.600 -0.122 0.000 2.236 522 M HA -0.146 4.333 4.480 -0.001 0.000 0.266 522 M C 0.708 176.958 176.300 -0.083 0.000 1.070 522 M CA 1.329 56.569 55.300 -0.101 0.000 1.137 522 M CB 0.239 32.771 32.600 -0.114 0.000 1.378 522 M HN 0.028 nan 8.290 nan 0.000 0.426 523 D N 0.618 120.964 120.400 -0.091 0.000 2.144 523 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 523 D C 1.863 178.126 176.300 -0.061 0.000 0.984 523 D CA 1.367 55.324 54.000 -0.072 0.000 0.834 523 D CB -0.276 40.478 40.800 -0.076 0.000 0.955 523 D HN 0.427 nan 8.370 nan 0.000 0.465 524 I N 0.342 120.872 120.570 -0.067 0.000 2.439 524 I HA -0.161 4.008 4.170 -0.001 0.000 0.251 524 I C 2.279 178.363 176.117 -0.055 0.000 1.139 524 I CA 0.785 62.050 61.300 -0.058 0.000 1.438 524 I CB 0.052 38.015 38.000 -0.062 0.000 1.085 524 I HN -0.076 nan 8.210 nan 0.000 0.427 525 K N 0.644 121.008 120.400 -0.061 0.000 2.365 525 K HA -0.025 4.295 4.320 -0.001 0.000 0.197 525 K C 0.205 176.774 176.600 -0.052 0.000 1.042 525 K CA 0.467 56.719 56.287 -0.059 0.000 0.987 525 K CB 0.257 32.717 32.500 -0.067 0.000 0.779 525 K HN 0.259 nan 8.250 nan 0.000 0.484 531 N N -0.117 118.564 118.700 -0.032 0.000 2.273 531 N HA 0.044 4.783 4.740 -0.001 0.000 0.192 531 N C -0.212 175.252 175.510 -0.075 0.000 1.132 531 N CA 0.148 53.172 53.050 -0.043 0.000 0.887 531 N CB 1.277 39.727 38.487 -0.062 0.000 1.048 531 N HN 0.482 nan 8.380 nan 0.000 0.490 532 E N 1.087 121.245 120.200 -0.069 0.000 2.175 532 E HA 0.347 4.696 4.350 -0.001 0.000 0.278 532 E C -0.639 175.903 176.600 -0.097 0.000 0.969 532 E CA -0.347 56.013 56.400 -0.067 0.000 0.796 532 E CB 1.245 30.939 29.700 -0.011 0.000 1.104 532 E HN -0.031 nan 8.360 nan 0.000 0.395 533 R N 2.807 123.213 120.500 -0.157 0.000 2.750 533 R HA 0.373 4.713 4.340 -0.001 0.000 0.281 533 R C -1.254 174.945 176.300 -0.169 0.000 0.972 533 R CA -1.091 54.893 56.100 -0.193 0.000 0.912 533 R CB 1.333 31.416 30.300 -0.361 0.000 1.187 533 R HN 0.333 nan 8.270 nan 0.000 0.464 534 L N 4.318 125.456 121.223 -0.143 0.000 2.261 534 L HA 0.411 4.750 4.340 -0.001 0.000 0.289 534 L C -1.070 175.627 176.870 -0.289 0.000 1.059 534 L CA 0.263 55.002 54.840 -0.168 0.000 0.816 534 L CB 0.359 42.347 42.059 -0.119 0.000 1.191 534 L HN 0.486 nan 8.230 nan 0.000 0.431 535 L N 3.494 124.532 121.223 -0.309 0.000 2.211 535 L HA 0.616 4.955 4.340 -0.001 0.000 0.259 535 L C -1.027 175.627 176.870 -0.359 0.000 1.031 535 L CA -0.912 53.751 54.840 -0.294 0.000 0.877 535 L CB 1.502 43.521 42.059 -0.066 0.000 1.457 535 L HN 0.234 nan 8.230 nan 0.000 0.466 536 F N -1.302 118.784 119.950 0.226 0.000 2.522 536 F HA 0.474 5.000 4.527 -0.001 0.000 0.324 536 F C -0.360 175.639 175.800 0.331 0.000 1.077 536 F CA -0.598 57.562 58.000 0.266 0.000 0.944 536 F CB 1.491 40.605 39.000 0.190 0.000 1.175 536 F HN 0.304 nan 8.300 nan 0.000 0.468 537 H N 0.361 119.719 119.070 0.479 0.000 3.172 537 H HA 0.546 5.101 4.556 -0.001 0.000 0.322 537 H C -0.394 175.185 175.328 0.419 0.000 1.003 537 H CA -0.537 55.697 56.048 0.310 0.000 1.466 537 H CB 1.096 30.968 29.762 0.185 0.000 1.673 537 H HN 0.788 nan 8.280 nan 0.000 0.512 538 G N 3.009 111.823 108.800 0.024 0.000 2.338 538 G HA2 0.449 4.408 3.960 -0.001 0.000 0.298 538 G HA3 0.449 4.408 3.960 -0.001 0.000 0.298 538 G C -0.567 174.387 174.900 0.091 0.000 1.140 538 G CA -0.143 45.058 45.100 0.169 0.000 0.860 538 G HN 0.590 nan 8.290 nan 0.000 0.470 539 T N 0.422 115.145 114.554 0.281 0.000 2.865 539 T HA 0.502 4.852 4.350 -0.001 0.000 0.294 539 T C -0.287 174.550 174.700 0.229 0.000 1.119 539 T CA -0.534 61.732 62.100 0.277 0.000 1.007 539 T CB 1.405 70.534 68.868 0.435 0.000 1.225 539 T HN 0.660 nan 8.240 nan 0.000 0.515 540 D N 1.253 121.755 120.400 0.171 0.000 2.369 540 D HA 0.458 5.097 4.640 -0.001 0.000 0.241 540 D C 1.441 177.793 176.300 0.086 0.000 1.271 540 D CA 0.040 54.115 54.000 0.126 0.000 0.942 540 D CB 0.331 41.180 40.800 0.081 0.000 1.129 540 D HN 0.571 nan 8.370 nan 0.000 0.476 541 A N 0.362 123.212 122.820 0.050 0.000 1.969 541 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 541 A C 1.514 179.049 177.584 -0.081 0.000 1.169 541 A CA 1.655 53.623 52.037 -0.116 0.000 0.635 541 A CB -0.843 18.156 19.000 -0.003 0.000 0.810 541 A HN 0.685 nan 8.150 nan 0.000 0.445 542 D N -0.318 120.078 120.400 -0.008 0.000 2.269 542 D HA -0.030 4.609 4.640 -0.001 0.000 0.208 542 D C 1.788 178.103 176.300 0.025 0.000 0.963 542 D CA 1.238 55.242 54.000 0.005 0.000 0.864 542 D CB 0.018 40.825 40.800 0.011 0.000 0.936 542 D HN 0.392 nan 8.370 nan 0.000 0.505 543 S N -0.367 115.362 115.700 0.048 0.000 2.528 543 S HA 0.020 4.489 4.470 -0.001 0.000 0.219 543 S C 2.027 176.703 174.600 0.127 0.000 0.985 543 S CA -0.163 58.089 58.200 0.088 0.000 0.914 543 S CB 0.303 63.572 63.200 0.115 0.000 0.776 543 S HN 0.090 nan 8.310 nan 0.000 0.526 544 V N 3.085 123.052 119.914 0.088 0.000 2.295 544 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 544 V C -0.706 175.449 176.094 0.101 0.000 1.049 544 V CA 1.809 64.185 62.300 0.126 0.000 1.024 544 V CB -1.436 30.341 31.823 -0.077 0.000 0.648 544 V HN 0.318 nan 8.190 nan 0.000 0.447 545 P HA -0.199 nan 4.420 nan 0.000 0.215 545 P C 1.573 178.864 177.300 -0.015 0.000 1.157 545 P CA 1.581 64.695 63.100 0.022 0.000 0.868 545 P CB -0.147 31.572 31.700 0.032 0.000 0.788 546 Y N 0.305 120.573 120.300 -0.053 0.000 2.145 546 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 546 Y C 2.110 177.926 175.900 -0.141 0.000 1.145 546 Y CA 1.400 59.482 58.100 -0.031 0.000 1.148 546 Y CB -0.949 37.511 38.460 -0.000 0.000 0.981 546 Y HN -0.304 nan 8.280 nan 0.000 0.507 547 V N 1.168 121.033 119.914 -0.082 0.000 2.343 547 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 547 V C 2.033 177.817 176.094 -0.516 0.000 1.051 547 V CA 2.094 64.124 62.300 -0.450 0.000 1.036 547 V CB -0.801 30.608 31.823 -0.689 0.000 0.654 547 V HN 0.481 nan 8.190 nan 0.000 0.451 548 N N 0.010 118.547 118.700 -0.272 0.000 2.061 548 N HA -0.188 4.551 4.740 -0.001 0.000 0.193 548 N C 1.895 177.103 175.510 -0.504 0.000 1.030 548 N CA 1.453 54.395 53.050 -0.180 0.000 0.856 548 N CB -0.337 38.186 38.487 0.059 0.000 1.023 548 N HN 0.510 nan 8.380 nan 0.000 0.424 549 Q N -0.405 118.937 119.800 -0.764 0.000 2.061 549 Q HA 0.017 4.356 4.340 -0.001 0.000 0.195 549 Q C 1.178 176.624 176.000 -0.923 0.000 0.967 549 Q CA 1.077 56.235 55.803 -1.076 0.000 0.829 549 Q CB -0.101 27.902 28.738 -1.226 0.000 0.900 549 Q HN 0.642 nan 8.270 nan 0.000 0.450 550 H N -1.303 117.374 119.070 -0.655 0.000 2.874 550 H HA 0.314 4.869 4.556 -0.001 0.000 0.264 550 H C 1.064 176.134 175.328 -0.431 0.000 1.007 550 H CA 0.795 56.481 56.048 -0.603 0.000 1.207 550 H CB 1.392 30.527 29.762 -1.045 0.000 1.487 550 H HN 0.297 nan 8.280 nan 0.000 0.505 551 G N 1.232 109.776 108.800 -0.427 0.000 2.527 551 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.227 551 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.227 551 G C -0.795 173.847 174.900 -0.429 0.000 1.291 551 G CA -0.435 44.403 45.100 -0.438 0.000 0.904 551 G HN 0.156 nan 8.290 nan 0.000 0.577 552 F N 1.638 121.600 119.950 0.021 0.000 2.410 552 F HA 0.574 5.100 4.527 -0.002 0.000 0.349 552 F C 0.600 176.470 175.800 0.117 0.000 1.117 552 F CA -0.759 57.267 58.000 0.043 0.000 1.104 552 F CB 1.712 40.720 39.000 0.014 0.000 1.122 552 F HN 0.442 nan 8.300 nan 0.000 0.483 553 N N 3.248 122.105 118.700 0.262 0.000 2.417 553 N HA 0.187 4.926 4.740 -0.001 0.000 0.274 553 N C 0.940 176.523 175.510 0.120 0.000 0.987 553 N CA -0.634 52.527 53.050 0.186 0.000 0.912 553 N CB 1.244 39.825 38.487 0.155 0.000 1.177 553 N HN 0.729 nan 8.380 nan 0.000 0.490 554 R N 1.528 122.089 120.500 0.102 0.000 2.148 554 R HA 0.032 4.371 4.340 -0.001 0.000 0.227 554 R C 0.814 177.147 176.300 0.055 0.000 1.103 554 R CA 1.029 57.169 56.100 0.066 0.000 0.983 554 R CB -0.162 30.162 30.300 0.039 0.000 0.874 554 R HN 0.261 nan 8.270 nan 0.000 0.451 555 S N 0.549 116.277 115.700 0.047 0.000 2.453 555 S HA 0.018 4.487 4.470 -0.001 0.000 0.231 555 S C 1.047 175.647 174.600 0.000 0.000 1.005 555 S CA 0.509 58.725 58.200 0.026 0.000 0.949 555 S CB -0.106 63.107 63.200 0.022 0.000 0.774 555 S HN 0.357 nan 8.310 nan 0.000 0.510 564 Y N 3.346 123.825 120.300 0.298 0.000 2.720 564 Y HA 0.585 5.134 4.550 -0.002 0.000 0.268 564 Y C 1.187 177.214 175.900 0.211 0.000 1.142 564 Y CA 0.322 58.529 58.100 0.179 0.000 1.193 564 Y CB 1.120 39.633 38.460 0.088 0.000 1.176 564 Y HN 1.150 nan 8.280 nan 0.000 0.542 565 G N 0.506 109.526 108.800 0.366 0.000 2.334 565 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.566 565 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.566 565 G C -1.174 173.953 174.900 0.377 0.000 1.413 565 G CA -1.347 44.007 45.100 0.424 0.000 0.993 565 G HN 0.090 nan 8.290 nan 0.000 0.642 566 K N 1.034 121.669 120.400 0.391 0.000 2.363 566 K HA 0.511 4.830 4.320 -0.001 0.000 0.240 566 K C 0.741 177.415 176.600 0.124 0.000 1.169 566 K CA 0.201 56.634 56.287 0.243 0.000 1.131 566 K CB 1.002 33.614 32.500 0.188 0.000 1.771 566 K HN 0.863 nan 8.250 nan 0.000 0.380 567 G N 0.301 109.024 108.800 -0.129 0.000 3.222 567 G HA2 0.322 4.281 3.960 -0.001 0.000 0.263 567 G HA3 0.322 4.281 3.960 -0.001 0.000 0.263 567 G C -0.700 174.135 174.900 -0.108 0.000 1.312 567 G CA -0.557 44.320 45.100 -0.371 0.000 0.934 567 G HN 0.245 nan 8.290 nan 0.000 0.577 568 T N -1.681 112.793 114.554 -0.133 0.000 2.882 568 T HA 0.598 4.947 4.350 -0.001 0.000 0.287 568 T C -0.968 173.602 174.700 -0.217 0.000 0.992 568 T CA -0.252 61.809 62.100 -0.066 0.000 1.076 568 T CB 1.218 70.056 68.868 -0.050 0.000 0.961 568 T HN 0.299 nan 8.240 nan 0.000 0.490 569 Y N 1.006 121.013 120.300 -0.488 0.000 2.387 569 Y HA 0.612 5.161 4.550 -0.001 0.000 0.336 569 Y C -0.461 174.992 175.900 -0.744 0.000 1.067 569 Y CA -1.276 56.571 58.100 -0.421 0.000 1.114 569 Y CB 1.554 39.843 38.460 -0.286 0.000 1.208 569 Y HN 0.605 nan 8.280 nan 0.000 0.458 570 F N 1.272 121.228 119.950 0.010 0.000 2.574 570 F HA 0.662 5.188 4.527 -0.002 0.000 0.313 570 F C -0.209 175.580 175.800 -0.018 0.000 1.130 570 F CA -1.025 56.980 58.000 0.008 0.000 0.936 570 F CB 1.494 40.455 39.000 -0.065 0.000 1.219 570 F HN 0.471 nan 8.300 nan 0.000 0.445 571 A N 2.018 124.935 122.820 0.163 0.000 2.303 571 A HA 0.643 4.962 4.320 -0.001 0.000 0.317 571 A C 0.637 178.352 177.584 0.217 0.000 1.149 571 A CA -0.494 51.587 52.037 0.073 0.000 0.822 571 A CB 0.995 20.026 19.000 0.051 0.000 1.131 571 A HN 0.697 nan 8.150 nan 0.000 0.493 572 V N 1.143 121.145 119.914 0.147 0.000 2.307 572 V HA -0.069 4.050 4.120 -0.001 0.000 0.245 572 V C 0.443 176.735 176.094 0.331 0.000 1.045 572 V CA 1.652 64.064 62.300 0.186 0.000 1.024 572 V CB -0.569 31.323 31.823 0.113 0.000 0.651 572 V HN 0.764 nan 8.190 nan 0.000 0.449 573 D N -0.520 120.051 120.400 0.286 0.000 2.177 573 D HA 0.463 5.102 4.640 -0.001 0.000 0.247 573 D C 0.889 177.258 176.300 0.115 0.000 1.063 573 D CA 0.443 54.584 54.000 0.235 0.000 0.867 573 D CB 1.906 42.784 40.800 0.130 0.000 1.168 573 D HN 0.138 nan 8.370 nan 0.000 0.445 574 A N 2.063 124.655 122.820 -0.380 0.000 2.019 574 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 574 A C 2.105 179.453 177.584 -0.394 0.000 1.164 574 A CA 1.632 53.120 52.037 -0.915 0.000 0.644 574 A CB -0.249 17.910 19.000 -1.401 0.000 0.805 574 A HN 0.506 nan 8.150 nan 0.000 0.449 575 S N -1.780 113.782 115.700 -0.231 0.000 2.383 575 S HA -0.237 4.233 4.470 -0.001 0.000 0.229 575 S C 1.824 176.449 174.600 0.042 0.000 1.030 575 S CA 1.638 59.781 58.200 -0.096 0.000 1.002 575 S CB -0.548 62.624 63.200 -0.047 0.000 0.829 575 S HN 0.679 nan 8.310 nan 0.000 0.467 576 Y N 1.614 121.920 120.300 0.010 0.000 2.263 576 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 576 Y C 2.391 178.403 175.900 0.188 0.000 1.130 576 Y CA 1.495 59.659 58.100 0.106 0.000 1.179 576 Y CB -0.053 38.465 38.460 0.097 0.000 0.998 576 Y HN 0.348 nan 8.280 nan 0.000 0.532 577 S N -0.179 115.724 115.700 0.339 0.000 2.562 577 S HA 0.059 4.528 4.470 -0.001 0.000 0.221 577 S C 1.798 176.557 174.600 0.265 0.000 0.975 577 S CA 0.497 58.869 58.200 0.286 0.000 0.918 577 S CB -0.016 63.304 63.200 0.199 0.000 0.772 577 S HN 0.513 nan 8.310 nan 0.000 0.531 578 A N 1.379 124.292 122.820 0.154 0.000 2.169 578 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 578 A C 0.787 178.440 177.584 0.115 0.000 1.153 578 A CA 0.167 52.266 52.037 0.104 0.000 0.756 578 A CB -0.174 18.772 19.000 -0.090 0.000 0.813 578 A HN 0.378 nan 8.150 nan 0.000 0.471 579 K N 1.092 121.558 120.400 0.110 0.000 2.448 579 K HA 0.058 4.377 4.320 -0.001 0.000 0.278 579 K C -0.101 176.471 176.600 -0.048 0.000 1.009 579 K CA 0.029 56.304 56.287 -0.020 0.000 0.995 579 K CB 0.459 32.835 32.500 -0.206 0.000 0.917 579 K HN 0.093 nan 8.250 nan 0.000 0.481 580 D N 1.232 121.597 120.400 -0.059 0.000 2.190 580 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 580 D C 1.672 177.905 176.300 -0.113 0.000 0.992 580 D CA 1.749 55.713 54.000 -0.060 0.000 0.854 580 D CB -0.181 40.590 40.800 -0.048 0.000 0.936 580 D HN 0.731 nan 8.370 nan 0.000 0.462 581 T N -1.973 112.429 114.554 -0.254 0.000 2.881 581 T HA -0.193 4.157 4.350 -0.001 0.000 0.270 581 T C 1.559 176.086 174.700 -0.287 0.000 1.068 581 T CA 1.058 62.947 62.100 -0.352 0.000 1.131 581 T CB -0.281 68.233 68.868 -0.590 0.000 0.871 581 T HN 0.128 nan 8.240 nan 0.000 0.479 582 Y N 2.297 122.592 120.300 -0.008 0.000 2.347 582 Y HA 0.324 4.873 4.550 -0.001 0.000 0.274 582 Y C 2.238 178.148 175.900 0.018 0.000 1.124 582 Y CA -0.300 57.795 58.100 -0.009 0.000 1.208 582 Y CB -0.631 37.827 38.460 -0.003 0.000 1.142 582 Y HN 0.191 nan 8.280 nan 0.000 0.506 583 S N 1.997 117.826 115.700 0.216 0.000 4.069 583 S HA 0.093 4.562 4.470 -0.001 0.000 0.192 583 S C 0.134 174.757 174.600 0.038 0.000 1.441 583 S CA -0.628 57.656 58.200 0.139 0.000 0.994 583 S CB -0.777 62.522 63.200 0.165 0.000 1.456 583 S HN 0.227 nan 8.310 nan 0.000 0.458 584 K N 2.273 122.704 120.400 0.052 0.000 2.466 584 K HA 0.056 4.375 4.320 -0.001 0.000 0.278 584 K C -2.574 174.027 176.600 0.000 0.000 1.048 584 K CA -1.254 55.041 56.287 0.014 0.000 1.088 584 K CB 0.058 32.574 32.500 0.026 0.000 0.884 584 K HN 0.198 nan 8.250 nan 0.000 0.478 585 P HA -0.021 nan 4.420 nan 0.000 0.268 585 P C -1.113 176.175 177.300 -0.019 0.000 1.204 585 P CA -0.217 62.841 63.100 -0.069 0.000 0.768 585 P CB 0.613 32.270 31.700 -0.072 0.000 0.842 586 D N 0.245 120.643 120.400 -0.003 0.000 2.433 586 D HA 0.039 4.678 4.640 -0.001 0.000 0.255 586 D C 1.050 177.351 176.300 0.001 0.000 1.226 586 D CA -0.515 53.500 54.000 0.025 0.000 1.015 586 D CB -0.184 40.660 40.800 0.074 0.000 1.091 586 D HN 0.227 nan 8.370 nan 0.000 0.527 587 S N -0.499 115.206 115.700 0.007 0.000 2.440 587 S HA -0.233 4.237 4.470 -0.001 0.000 0.240 587 S C 1.129 175.726 174.600 -0.005 0.000 1.014 587 S CA 0.783 58.983 58.200 0.000 0.000 0.980 587 S CB -0.599 62.603 63.200 0.004 0.000 0.775 587 S HN 0.518 nan 8.310 nan 0.000 0.499 588 N N 1.145 119.842 118.700 -0.006 0.000 2.353 588 N HA 0.187 4.926 4.740 -0.001 0.000 0.185 588 N C 1.327 176.819 175.510 -0.030 0.000 1.098 588 N CA 0.808 53.851 53.050 -0.013 0.000 0.872 588 N CB 0.457 38.940 38.487 -0.007 0.000 0.970 588 N HN 0.686 nan 8.380 nan 0.000 0.467 589 G N 1.059 109.833 108.800 -0.043 0.000 2.175 589 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 589 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 589 G C 0.144 174.965 174.900 -0.132 0.000 0.982 589 G CA -0.305 44.755 45.100 -0.065 0.000 0.641 589 G HN 0.240 nan 8.290 nan 0.000 0.527 590 R N 0.897 121.301 120.500 -0.160 0.000 2.491 590 R HA 0.619 4.959 4.340 -0.001 0.000 0.283 590 R C 0.516 176.514 176.300 -0.503 0.000 1.072 590 R CA 0.395 56.300 56.100 -0.324 0.000 1.048 590 R CB 0.541 30.674 30.300 -0.280 0.000 0.983 590 R HN 0.351 nan 8.270 nan 0.000 0.450 591 K N 1.680 121.579 120.400 -0.836 0.000 2.203 591 K HA 0.389 4.709 4.320 -0.001 0.000 0.251 591 K C -1.056 174.951 176.600 -0.987 0.000 0.944 591 K CA -0.826 54.901 56.287 -0.933 0.000 0.829 591 K CB 1.843 33.571 32.500 -1.288 0.000 1.125 591 K HN 0.550 nan 8.250 nan 0.000 0.430 592 H N 1.611 120.573 119.070 -0.180 0.000 2.609 592 H HA 0.414 4.970 4.556 -0.001 0.000 0.344 592 H C -0.703 174.722 175.328 0.162 0.000 1.040 592 H CA -0.828 55.220 56.048 -0.001 0.000 1.216 592 H CB 1.501 31.237 29.762 -0.043 0.000 1.529 592 H HN 0.502 nan 8.280 nan 0.000 0.519 593 M N 1.464 121.238 119.600 0.291 0.000 2.484 593 M HA 0.543 5.022 4.480 -0.001 0.000 0.289 593 M C -1.930 174.484 176.300 0.189 0.000 1.206 593 M CA -0.872 54.610 55.300 0.303 0.000 0.892 593 M CB 2.284 35.088 32.600 0.339 0.000 1.712 593 M HN 0.400 nan 8.290 nan 0.000 0.462 594 Y N 1.166 121.738 120.300 0.454 0.000 2.352 594 Y HA 0.594 5.144 4.550 -0.001 0.000 0.326 594 Y C -0.158 176.015 175.900 0.454 0.000 1.166 594 Y CA -0.701 57.664 58.100 0.441 0.000 1.182 594 Y CB 1.939 40.725 38.460 0.544 0.000 1.216 594 Y HN 0.484 nan 8.280 nan 0.000 0.474 595 V N 4.710 124.938 119.914 0.523 0.000 2.348 595 V HA 0.315 4.434 4.120 -0.001 0.000 0.270 595 V C -0.506 175.766 176.094 0.296 0.000 1.037 595 V CA -0.627 61.888 62.300 0.358 0.000 0.872 595 V CB 0.651 32.675 31.823 0.335 0.000 1.002 595 V HN 0.491 nan 8.190 nan 0.000 0.464 596 V N 5.881 125.874 119.914 0.133 0.000 2.540 596 V HA 0.470 4.589 4.120 -0.001 0.000 0.302 596 V C 0.235 176.285 176.094 -0.075 0.000 1.035 596 V CA -1.004 61.328 62.300 0.053 0.000 0.873 596 V CB 1.945 33.742 31.823 -0.042 0.000 0.992 596 V HN 0.771 nan 8.190 nan 0.000 0.428 597 R N 2.851 123.333 120.500 -0.030 0.000 2.296 597 R HA 0.506 4.845 4.340 -0.001 0.000 0.323 597 R C -0.957 175.271 176.300 -0.121 0.000 1.067 597 R CA -0.154 55.918 56.100 -0.046 0.000 0.946 597 R CB 0.964 31.259 30.300 -0.008 0.000 0.991 597 R HN 0.544 nan 8.270 nan 0.000 0.448 598 V N 5.502 125.315 119.914 -0.167 0.000 2.495 598 V HA 0.247 4.367 4.120 -0.001 0.000 0.298 598 V C 0.251 176.263 176.094 -0.137 0.000 1.031 598 V CA -0.824 61.316 62.300 -0.267 0.000 0.871 598 V CB 2.012 33.467 31.823 -0.613 0.000 0.988 598 V HN 0.659 nan 8.190 nan 0.000 0.432 599 L N 4.489 125.668 121.223 -0.074 0.000 2.399 599 L HA 0.173 4.512 4.340 -0.001 0.000 0.257 599 L C 1.786 178.594 176.870 -0.104 0.000 1.236 599 L CA -0.045 54.729 54.840 -0.109 0.000 1.144 599 L CB 0.381 42.343 42.059 -0.162 0.000 1.379 599 L HN 0.979 nan 8.230 nan 0.000 0.414 600 T N -2.114 112.331 114.554 -0.182 0.000 2.951 600 T HA 0.049 4.398 4.350 -0.001 0.000 0.268 600 T C 1.527 176.262 174.700 0.060 0.000 1.073 600 T CA 0.443 62.436 62.100 -0.179 0.000 1.134 600 T CB -0.012 68.470 68.868 -0.643 0.000 0.884 600 T HN 0.625 nan 8.240 nan 0.000 0.479 601 G N 1.470 110.293 108.800 0.038 0.000 2.629 601 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.335 601 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.335 601 G C 0.022 175.046 174.900 0.207 0.000 1.347 601 G CA 0.369 45.525 45.100 0.093 0.000 0.979 601 G HN 0.871 nan 8.290 nan 0.000 0.534 602 V N 2.043 122.061 119.914 0.173 0.000 2.427 602 V HA 0.534 4.653 4.120 -0.001 0.000 0.268 602 V C 0.407 176.689 176.094 0.313 0.000 1.046 602 V CA 0.612 63.004 62.300 0.154 0.000 0.970 602 V CB -0.297 31.624 31.823 0.164 0.000 1.001 602 V HN 0.725 nan 8.190 nan 0.000 0.476 603 F N 2.479 122.516 119.950 0.145 0.000 2.594 603 F HA 0.931 5.457 4.527 -0.001 0.000 0.335 603 F C 0.006 175.569 175.800 -0.395 0.000 1.058 603 F CA -0.836 57.163 58.000 -0.001 0.000 0.981 603 F CB 1.912 40.996 39.000 0.140 0.000 1.289 603 F HN 0.370 nan 8.300 nan 0.000 0.490 604 T N -0.339 114.028 114.554 -0.312 0.000 2.841 604 T HA 0.290 4.639 4.350 -0.001 0.000 0.296 604 T C -1.353 173.270 174.700 -0.129 0.000 1.166 604 T CA -0.974 60.834 62.100 -0.486 0.000 1.007 604 T CB 1.610 69.858 68.868 -1.034 0.000 1.253 604 T HN 0.921 nan 8.240 nan 0.000 0.511 605 K N 1.073 121.413 120.400 -0.099 0.000 2.436 605 K HA 0.471 4.790 4.320 -0.001 0.000 0.275 605 K C 0.554 177.165 176.600 0.019 0.000 0.999 605 K CA -0.046 56.219 56.287 -0.036 0.000 0.980 605 K CB 0.030 32.527 32.500 -0.005 0.000 0.919 605 K HN 0.684 nan 8.250 nan 0.000 0.484 606 G N 2.395 111.253 108.800 0.097 0.000 2.557 606 G HA2 0.568 4.527 3.960 -0.001 0.000 0.302 606 G HA3 0.568 4.527 3.960 -0.001 0.000 0.302 606 G C -1.148 173.930 174.900 0.297 0.000 1.311 606 G CA -0.816 44.414 45.100 0.216 0.000 1.030 606 G HN 0.809 nan 8.290 nan 0.000 0.509 607 R N -1.875 118.762 120.500 0.228 0.000 2.634 607 R HA 0.623 4.963 4.340 -0.001 0.000 0.263 607 R C -0.441 175.913 176.300 0.091 0.000 1.060 607 R CA -0.662 55.510 56.100 0.119 0.000 0.898 607 R CB 0.792 31.139 30.300 0.078 0.000 1.253 607 R HN 0.914 nan 8.270 nan 0.000 0.461 608 A N 0.948 123.779 122.820 0.019 0.000 2.547 608 A HA 0.419 4.738 4.320 -0.001 0.000 0.233 608 A C 1.472 179.091 177.584 0.058 0.000 1.067 608 A CA 1.218 53.278 52.037 0.038 0.000 0.763 608 A CB -0.627 18.367 19.000 -0.010 0.000 1.007 608 A HN 1.821 nan 8.150 nan 0.000 0.506 609 G N -0.009 108.838 108.800 0.078 0.000 2.217 609 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.246 609 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.246 609 G C 0.201 175.140 174.900 0.065 0.000 0.990 609 G CA 0.140 45.277 45.100 0.062 0.000 0.627 609 G HN 0.906 nan 8.290 nan 0.000 0.522 610 L N 1.730 123.007 121.223 0.091 0.000 2.534 610 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 610 L C 2.084 178.999 176.870 0.075 0.000 1.178 610 L CA 0.402 55.254 54.840 0.021 0.000 0.907 610 L CB 1.034 43.090 42.059 -0.006 0.000 1.164 610 L HN 0.319 nan 8.230 nan 0.000 0.482 611 V N -0.512 119.374 119.914 -0.047 0.000 3.431 611 V HA 0.152 4.271 4.120 -0.001 0.000 0.253 611 V C 0.851 176.851 176.094 -0.157 0.000 1.184 611 V CA 0.705 63.017 62.300 0.021 0.000 1.104 611 V CB 0.503 32.336 31.823 0.018 0.000 0.799 611 V HN 0.849 nan 8.190 nan 0.000 0.462 612 T N -2.603 111.686 114.554 -0.442 0.000 2.883 612 T HA 0.707 5.056 4.350 -0.001 0.000 0.296 612 T C -3.299 170.873 174.700 -0.880 0.000 1.117 612 T CA -2.121 59.600 62.100 -0.631 0.000 1.006 612 T CB 1.887 70.641 68.868 -0.190 0.000 1.191 612 T HN 0.092 nan 8.240 nan 0.000 0.508 613 P HA 0.354 nan 4.420 nan 0.000 0.269 613 P C -2.567 174.684 177.300 -0.082 0.000 1.215 613 P CA -1.058 61.844 63.100 -0.330 0.000 0.780 613 P CB -0.641 31.102 31.700 0.072 0.000 0.898 614 P HA 0.247 nan 4.420 nan 0.000 0.274 614 P C -2.476 174.919 177.300 0.158 0.000 1.246 614 P CA -1.514 61.656 63.100 0.118 0.000 0.795 614 P CB -0.913 30.899 31.700 0.186 0.000 1.006 615 P HA 0.145 nan 4.420 nan 0.000 0.275 615 P C 0.520 177.716 177.300 -0.173 0.000 1.227 615 P CA -0.032 63.029 63.100 -0.065 0.000 0.781 615 P CB 0.568 32.236 31.700 -0.055 0.000 0.906 616 K N 0.941 121.063 120.400 -0.463 0.000 2.097 616 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 616 K C 0.638 177.108 176.600 -0.216 0.000 1.049 616 K CA 1.284 57.162 56.287 -0.682 0.000 0.933 616 K CB -0.124 31.972 32.500 -0.673 0.000 0.717 616 K HN 0.386 nan 8.250 nan 0.000 0.442 617 N N -0.166 118.454 118.700 -0.133 0.000 2.491 617 N HA 0.159 4.899 4.740 -0.001 0.000 0.274 617 N C -2.434 173.057 175.510 -0.032 0.000 1.023 617 N CA -2.345 50.687 53.050 -0.031 0.000 0.902 617 N CB 1.783 40.265 38.487 -0.008 0.000 1.267 617 N HN -0.288 nan 8.380 nan 0.000 0.503 618 P HA -0.132 nan 4.420 nan 0.000 0.218 618 P C 0.228 177.341 177.300 -0.311 0.000 1.146 618 P CA 1.433 64.408 63.100 -0.207 0.000 0.820 618 P CB 0.113 31.620 31.700 -0.322 0.000 0.778 619 H N -3.119 115.943 119.070 -0.013 0.000 2.529 619 H HA 0.213 4.768 4.556 -0.002 0.000 0.277 619 H C 0.431 175.746 175.328 -0.021 0.000 1.004 619 H CA 0.193 56.233 56.048 -0.014 0.000 1.167 619 H CB 0.005 29.760 29.762 -0.011 0.000 1.445 619 H HN 0.108 nan 8.280 nan 0.000 0.554 620 N N 1.047 119.769 118.700 0.038 0.000 2.711 620 N HA 0.110 4.849 4.740 -0.001 0.000 0.263 620 N C -2.470 173.022 175.510 -0.031 0.000 1.667 620 N CA -1.696 51.355 53.050 0.002 0.000 0.785 620 N CB 0.852 39.335 38.487 -0.007 0.000 1.231 620 N HN -0.065 nan 8.380 nan 0.000 0.503 621 P HA -0.041 nan 4.420 nan 0.000 0.234 621 P C 1.101 178.381 177.300 -0.033 0.000 1.162 621 P CA 1.160 64.236 63.100 -0.040 0.000 0.759 621 P CB 0.128 31.807 31.700 -0.034 0.000 0.813 622 T N -5.862 108.671 114.554 -0.035 0.000 3.037 622 T HA 0.056 4.405 4.350 -0.001 0.000 0.251 622 T C 0.634 175.303 174.700 -0.051 0.000 1.079 622 T CA -0.035 62.045 62.100 -0.033 0.000 1.067 622 T CB -0.531 68.319 68.868 -0.030 0.000 0.948 622 T HN -0.147 nan 8.240 nan 0.000 0.496 623 D N 1.691 122.048 120.400 -0.073 0.000 2.393 623 D HA 0.367 5.006 4.640 -0.001 0.000 0.232 623 D C -0.426 175.783 176.300 -0.151 0.000 1.192 623 D CA -0.309 53.627 54.000 -0.107 0.000 0.882 623 D CB 0.041 40.769 40.800 -0.120 0.000 1.038 623 D HN 0.412 nan 8.370 nan 0.000 0.499 624 L N 2.875 124.032 121.223 -0.110 0.000 2.344 624 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 624 L C 0.421 177.232 176.870 -0.098 0.000 1.035 624 L CA -1.170 53.624 54.840 -0.077 0.000 0.807 624 L CB 0.774 42.864 42.059 0.051 0.000 1.237 624 L HN 0.209 nan 8.230 nan 0.000 0.442 625 F N 0.462 120.439 119.950 0.045 0.000 2.490 625 F HA -0.001 4.525 4.527 -0.001 0.000 0.336 625 F C 1.521 177.394 175.800 0.122 0.000 1.178 625 F CA 0.208 58.252 58.000 0.072 0.000 1.301 625 F CB 0.314 39.365 39.000 0.084 0.000 1.175 625 F HN 0.511 nan 8.300 nan 0.000 0.593 626 D N -0.378 120.240 120.400 0.363 0.000 2.249 626 D HA 0.008 4.648 4.640 -0.001 0.000 0.205 626 D C 0.471 176.966 176.300 0.326 0.000 0.962 626 D CA 1.020 55.185 54.000 0.275 0.000 0.860 626 D CB 0.214 41.126 40.800 0.186 0.000 0.955 626 D HN 0.424 nan 8.370 nan 0.000 0.505 627 S N -1.017 114.905 115.700 0.370 0.000 2.636 627 S HA 0.534 5.003 4.470 -0.001 0.000 0.268 627 S C -0.790 174.031 174.600 0.369 0.000 1.159 627 S CA -0.895 57.529 58.200 0.372 0.000 0.815 627 S CB 2.002 65.356 63.200 0.257 0.000 1.130 627 S HN -0.022 nan 8.310 nan 0.000 0.471 628 V N -1.546 118.562 119.914 0.323 0.000 3.046 628 V HA 0.984 5.104 4.120 -0.001 0.000 0.316 628 V C -0.323 175.770 176.094 -0.002 0.000 1.104 628 V CA -0.024 62.387 62.300 0.185 0.000 1.006 628 V CB 1.350 33.301 31.823 0.213 0.000 1.058 628 V HN 1.311 nan 8.190 nan 0.000 0.440 629 T N 0.527 114.981 114.554 -0.166 0.000 2.864 629 T HA 0.389 4.738 4.350 -0.001 0.000 0.289 629 T C 0.774 175.116 174.700 -0.597 0.000 1.082 629 T CA -0.037 61.737 62.100 -0.543 0.000 1.009 629 T CB 1.785 70.186 68.868 -0.779 0.000 1.234 629 T HN 1.077 nan 8.240 nan 0.000 0.526 630 N N 1.946 120.140 118.700 -0.845 0.000 2.300 630 N HA -0.007 4.733 4.740 -0.001 0.000 0.179 630 N C 0.262 175.503 175.510 -0.447 0.000 1.016 630 N CA 0.607 53.004 53.050 -1.088 0.000 0.876 630 N CB -0.103 37.794 38.487 -0.984 0.000 0.979 630 N HN 0.563 nan 8.380 nan 0.000 0.432 631 N N -0.019 118.483 118.700 -0.330 0.000 2.578 631 N HA 0.040 4.779 4.740 -0.001 0.000 0.282 631 N C 0.025 175.475 175.510 -0.099 0.000 1.119 631 N CA 0.056 53.016 53.050 -0.150 0.000 0.948 631 N CB 1.604 40.029 38.487 -0.102 0.000 1.546 631 N HN 0.097 nan 8.380 nan 0.000 0.525 632 T N 0.792 115.345 114.554 -0.000 0.000 2.867 632 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 632 T C 1.677 176.455 174.700 0.130 0.000 1.057 632 T CA 0.822 63.006 62.100 0.140 0.000 1.136 632 T CB 0.225 69.147 68.868 0.089 0.000 0.874 632 T HN 0.545 nan 8.240 nan 0.000 0.466 633 R N 1.040 121.572 120.500 0.053 0.000 2.115 633 R HA 0.105 4.444 4.340 -0.001 0.000 0.226 633 R C 0.833 177.159 176.300 0.043 0.000 1.100 633 R CA 1.125 57.255 56.100 0.049 0.000 0.980 633 R CB -0.037 30.280 30.300 0.028 0.000 0.875 633 R HN 0.337 nan 8.270 nan 0.000 0.445 634 S N 1.094 116.800 115.700 0.009 0.000 2.204 634 S HA 0.383 4.852 4.470 -0.001 0.000 0.147 634 S C -2.685 171.868 174.600 -0.078 0.000 1.711 634 S CA -1.563 56.631 58.200 -0.009 0.000 1.274 634 S CB 1.209 64.408 63.200 -0.003 0.000 1.257 634 S HN 0.064 nan 8.310 nan 0.000 0.404 635 P HA 0.238 nan 4.420 nan 0.000 0.271 635 P C 0.122 177.248 177.300 -0.291 0.000 1.226 635 P CA -0.116 62.769 63.100 -0.358 0.000 0.765 635 P CB 0.611 32.008 31.700 -0.506 0.000 0.835 636 K N 3.284 123.473 120.400 -0.350 0.000 2.412 636 K HA 0.282 4.601 4.320 -0.001 0.000 0.202 636 K C 0.224 176.624 176.600 -0.332 0.000 1.102 636 K CA -0.082 56.067 56.287 -0.229 0.000 1.027 636 K CB 0.092 32.516 32.500 -0.127 0.000 0.931 636 K HN 0.402 nan 8.250 nan 0.000 0.557 637 L N -2.102 118.797 121.223 -0.539 0.000 2.506 637 L HA 0.682 5.021 4.340 -0.001 0.000 0.257 637 L C -1.616 174.813 176.870 -0.734 0.000 0.964 637 L CA -1.175 53.379 54.840 -0.477 0.000 0.836 637 L CB 1.390 43.203 42.059 -0.410 0.000 1.384 637 L HN -0.205 nan 8.230 nan 0.000 0.410 638 F N 0.978 120.781 119.950 -0.245 0.000 2.563 638 F HA 0.826 5.352 4.527 -0.002 0.000 0.316 638 F C -0.318 175.313 175.800 -0.282 0.000 1.076 638 F CA -0.887 56.952 58.000 -0.268 0.000 0.921 638 F CB 2.596 41.449 39.000 -0.246 0.000 1.209 638 F HN 0.234 nan 8.300 nan 0.000 0.462 639 V N 2.951 122.763 119.914 -0.169 0.000 2.531 639 V HA 0.666 4.786 4.120 -0.001 0.000 0.301 639 V C -0.732 175.175 176.094 -0.312 0.000 1.034 639 V CA -0.950 61.079 62.300 -0.452 0.000 0.865 639 V CB 1.663 32.984 31.823 -0.836 0.000 0.995 639 V HN 0.624 nan 8.190 nan 0.000 0.424 640 V N 1.116 120.852 119.914 -0.296 0.000 2.715 640 V HA 0.654 4.773 4.120 -0.001 0.000 0.310 640 V C -0.335 175.542 176.094 -0.362 0.000 1.054 640 V CA -0.399 61.820 62.300 -0.134 0.000 0.928 640 V CB 1.769 33.619 31.823 0.045 0.000 1.007 640 V HN 0.640 nan 8.190 nan 0.000 0.437 641 F N 1.902 121.804 119.950 -0.080 0.000 2.661 641 F HA 0.595 5.122 4.527 -0.001 0.000 0.306 641 F C -0.022 175.418 175.800 -0.600 0.000 1.094 641 F CA -0.301 57.498 58.000 -0.334 0.000 1.254 641 F CB 0.386 39.100 39.000 -0.477 0.000 1.040 641 F HN 0.363 nan 8.300 nan 0.000 0.562 642 F N -0.221 119.857 119.950 0.214 0.000 2.593 642 F HA 0.345 4.871 4.527 -0.001 0.000 0.320 642 F C 0.990 176.873 175.800 0.138 0.000 1.060 642 F CA -1.359 56.735 58.000 0.157 0.000 0.940 642 F CB 0.838 39.914 39.000 0.126 0.000 1.268 642 F HN -0.313 nan 8.300 nan 0.000 0.475 643 D N 0.333 120.934 120.400 0.335 0.000 2.078 643 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 643 D C 0.823 177.268 176.300 0.241 0.000 0.990 643 D CA 1.784 55.932 54.000 0.247 0.000 0.827 643 D CB -0.209 40.713 40.800 0.203 0.000 0.975 643 D HN 0.405 nan 8.370 nan 0.000 0.451 644 N N 0.638 119.466 118.700 0.212 0.000 2.375 644 N HA 0.039 4.778 4.740 -0.001 0.000 0.220 644 N C 0.760 176.405 175.510 0.225 0.000 1.170 644 N CA 0.045 53.221 53.050 0.210 0.000 0.833 644 N CB 0.298 38.860 38.487 0.124 0.000 1.069 644 N HN 0.271 nan 8.380 nan 0.000 0.479 645 Q N -0.294 119.645 119.800 0.232 0.000 2.356 645 Q HA 0.346 4.685 4.340 -0.001 0.000 0.205 645 Q C -0.390 175.766 176.000 0.260 0.000 0.901 645 Q CA 0.011 55.916 55.803 0.171 0.000 0.938 645 Q CB 0.612 29.430 28.738 0.133 0.000 1.081 645 Q HN 0.368 nan 8.270 nan 0.000 0.517 646 A N 0.363 123.344 122.820 0.269 0.000 2.359 646 A HA 0.452 4.771 4.320 -0.001 0.000 0.303 646 A C -1.972 175.664 177.584 0.088 0.000 1.066 646 A CA -0.447 51.618 52.037 0.047 0.000 0.730 646 A CB 0.642 19.471 19.000 -0.286 0.000 1.211 646 A HN 0.261 nan 8.150 nan 0.000 0.439 647 Y N 4.435 124.485 120.300 -0.418 0.000 2.356 647 Y HA 0.545 5.094 4.550 -0.001 0.000 0.334 647 Y C -2.607 173.283 175.900 -0.017 0.000 0.958 647 Y CA -2.572 55.338 58.100 -0.318 0.000 1.196 647 Y CB 1.871 39.886 38.460 -0.741 0.000 1.137 647 Y HN 0.467 nan 8.280 nan 0.000 0.485 648 P HA 0.081 nan 4.420 nan 0.000 0.269 648 P C -0.035 177.043 177.300 -0.370 0.000 1.252 648 P CA 0.439 63.453 63.100 -0.144 0.000 0.780 648 P CB 1.047 32.559 31.700 -0.313 0.000 0.829 649 E N 2.652 122.866 120.200 0.023 0.000 2.127 649 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 649 E C -0.361 176.060 176.600 -0.298 0.000 0.964 649 E CA 0.577 56.992 56.400 0.025 0.000 0.832 649 E CB 0.220 30.085 29.700 0.275 0.000 0.790 649 E HN 0.409 nan 8.360 nan 0.000 0.465 650 Y N -0.399 120.017 120.300 0.193 0.000 2.512 650 Y HA 0.410 4.960 4.550 -0.001 0.000 0.348 650 Y C -0.924 175.064 175.900 0.146 0.000 0.990 650 Y CA -1.261 56.919 58.100 0.133 0.000 1.033 650 Y CB 1.695 40.211 38.460 0.092 0.000 1.259 650 Y HN -0.076 nan 8.280 nan 0.000 0.461 651 L N 4.070 125.394 121.223 0.168 0.000 2.298 651 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 651 L C -1.286 175.568 176.870 -0.028 0.000 1.013 651 L CA -0.469 54.319 54.840 -0.085 0.000 0.824 651 L CB 0.508 42.457 42.059 -0.184 0.000 1.221 651 L HN 0.539 nan 8.230 nan 0.000 0.418 652 I N 4.841 125.381 120.570 -0.050 0.000 2.304 652 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 652 I C -0.097 176.033 176.117 0.020 0.000 1.018 652 I CA -0.230 61.016 61.300 -0.091 0.000 1.260 652 I CB 1.201 39.027 38.000 -0.290 0.000 1.390 652 I HN 0.578 nan 8.210 nan 0.000 0.475 653 T N 7.565 122.121 114.554 0.002 0.000 2.744 653 T HA 0.589 4.938 4.350 -0.001 0.000 0.291 653 T C -0.450 174.259 174.700 0.016 0.000 0.957 653 T CA -0.286 61.785 62.100 -0.049 0.000 1.002 653 T CB 0.365 69.205 68.868 -0.045 0.000 0.919 653 T HN 0.435 nan 8.240 nan 0.000 0.468 654 F N -0.070 119.716 119.950 -0.273 0.000 2.685 654 F HA 0.855 5.381 4.527 -0.001 0.000 0.315 654 F C -0.129 175.616 175.800 -0.091 0.000 1.126 654 F CA -1.216 56.679 58.000 -0.175 0.000 0.950 654 F CB 1.294 40.158 39.000 -0.226 0.000 1.360 654 F HN 0.562 nan 8.300 nan 0.000 0.469 655 T N -0.799 113.807 114.554 0.086 0.000 2.742 655 T HA 0.883 5.232 4.350 -0.001 0.000 0.282 655 T C -0.342 174.545 174.700 0.312 0.000 1.025 655 T CA -0.503 61.623 62.100 0.044 0.000 1.020 655 T CB 1.148 70.031 68.868 0.024 0.000 1.317 655 T HN 1.206 nan 8.240 nan 0.000 0.538 656 A N 0.000 122.937 122.820 0.196 0.000 2.254 656 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 656 A CA 0.000 52.128 52.037 0.151 0.000 0.836 656 A CB 0.000 19.042 19.000 0.070 0.000 0.831 656 A HN 0.000 nan 8.150 nan 0.000 0.486