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 1yae_1_B DATA FIRST_RESID 423 DATA SEQUENCE NITDSLSNRS LIVTTILEEP YVLFKKSDKP LYGNDRFEGY CIDLLRELST DATA SEQUENCE ILGFTYEIRL VEDGKYGAQD DVNGQWNGMV RELIDHKADL AVAPLAITYV DATA SEQUENCE REKVIDFSKP FMTLGISILY RKPNXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXIDSAD DATA SEQUENCE DLAKQTKIEY GAVEDGATMT FFKKSKISTY DKMWAFMSSR RQSVLVKSNE DATA SEQUENCE EGIQRVLTSD YAFLMESTTI EFVTQRNcNL TQIGGLIDSK GYGVGTPMGS DATA SEQUENCE PYRDKITIAI LQLQEEGKLH MMKEKWWRGN Gc 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 423 N HA 0.000 nan 4.740 nan 0.000 0.220 423 N C 0.000 175.526 175.510 0.026 0.000 1.280 423 N CA 0.000 53.063 53.050 0.021 0.000 0.885 423 N CB 0.000 38.498 38.487 0.018 0.000 1.341 424 I N -1.018 119.567 120.570 0.026 0.000 4.139 424 I HA 0.261 4.431 4.170 -0.000 0.000 0.320 424 I C 0.874 177.006 176.117 0.025 0.000 1.290 424 I CA 0.072 61.391 61.300 0.032 0.000 1.253 424 I CB -0.667 37.354 38.000 0.036 0.000 1.122 424 I HN 0.479 nan 8.210 nan 0.000 0.421 425 T N 1.016 115.579 114.554 0.015 0.000 2.871 425 T HA 0.046 4.396 4.350 -0.000 0.000 0.296 425 T C 0.299 175.004 174.700 0.007 0.000 0.998 425 T CA 0.154 62.256 62.100 0.004 0.000 1.162 425 T CB -0.137 68.731 68.868 -0.000 0.000 0.947 425 T HN 0.444 nan 8.240 nan 0.000 0.536 426 D N 1.406 121.806 120.400 0.000 0.000 2.955 426 D HA -0.227 4.413 4.640 -0.000 0.000 0.226 426 D C 1.238 177.557 176.300 0.031 0.000 1.178 426 D CA 1.122 55.127 54.000 0.009 0.000 0.808 426 D CB -1.941 38.862 40.800 0.004 0.000 1.099 426 D HN 0.641 nan 8.370 nan 0.000 0.421 427 S N -0.929 114.796 115.700 0.042 0.000 2.409 427 S HA -0.201 4.269 4.470 -0.000 0.000 0.237 427 S C 1.178 175.819 174.600 0.069 0.000 1.060 427 S CA 1.642 59.876 58.200 0.057 0.000 1.052 427 S CB -0.128 63.113 63.200 0.069 0.000 0.871 427 S HN 0.511 nan 8.310 nan 0.000 0.465 428 L N -0.811 120.456 121.223 0.073 0.000 2.678 428 L HA 0.608 4.948 4.340 -0.000 0.000 0.250 428 L C 0.811 177.724 176.870 0.072 0.000 1.455 428 L CA -0.174 54.705 54.840 0.064 0.000 0.823 428 L CB 0.402 42.463 42.059 0.003 0.000 1.107 428 L HN -0.129 nan 8.230 nan 0.000 0.514 429 S N 0.786 116.517 115.700 0.051 0.000 2.357 429 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 429 S C 1.270 175.896 174.600 0.043 0.000 1.031 429 S CA 1.231 59.453 58.200 0.038 0.000 0.982 429 S CB -0.101 63.111 63.200 0.020 0.000 0.853 429 S HN 0.686 nan 8.310 nan 0.000 0.458 430 N N 1.511 120.235 118.700 0.040 0.000 3.052 430 N HA 0.235 4.975 4.740 -0.000 0.000 0.302 430 N C -0.663 174.873 175.510 0.042 0.000 1.332 430 N CA 0.002 53.075 53.050 0.038 0.000 1.129 430 N CB -0.328 38.178 38.487 0.031 0.000 1.436 430 N HN 0.258 nan 8.380 nan 0.000 0.536 431 R N -0.470 120.058 120.500 0.048 0.000 2.532 431 R HA 0.370 4.710 4.340 -0.000 0.000 0.297 431 R C -1.267 175.055 176.300 0.037 0.000 0.984 431 R CA -0.499 55.615 56.100 0.023 0.000 0.884 431 R CB 1.265 31.534 30.300 -0.051 0.000 1.182 431 R HN 0.030 nan 8.270 nan 0.000 0.442 432 S N 4.399 120.114 115.700 0.025 0.000 2.433 432 S HA 0.544 5.014 4.470 -0.000 0.000 0.310 432 S C -1.187 173.415 174.600 0.004 0.000 1.097 432 S CA -0.609 57.615 58.200 0.040 0.000 1.103 432 S CB 0.466 63.688 63.200 0.036 0.000 0.992 432 S HN 0.337 nan 8.310 nan 0.000 0.469 433 L N 4.964 126.186 121.223 -0.001 0.000 2.334 433 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 433 L C -0.326 176.541 176.870 -0.005 0.000 1.013 433 L CA -0.663 54.130 54.840 -0.079 0.000 0.816 433 L CB 1.645 43.517 42.059 -0.313 0.000 1.278 433 L HN 0.583 nan 8.230 nan 0.000 0.431 434 I N 3.368 123.921 120.570 -0.029 0.000 2.307 434 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 434 I C -0.266 175.821 176.117 -0.050 0.000 1.021 434 I CA -0.533 60.760 61.300 -0.012 0.000 1.224 434 I CB 1.358 39.352 38.000 -0.011 0.000 1.376 434 I HN 0.095 nan 8.210 nan 0.000 0.470 435 V N 5.501 125.393 119.914 -0.036 0.000 2.350 435 V HA 0.261 4.381 4.120 -0.000 0.000 0.276 435 V C 0.592 176.625 176.094 -0.102 0.000 1.028 435 V CA -0.367 61.877 62.300 -0.093 0.000 0.860 435 V CB 1.672 33.428 31.823 -0.112 0.000 0.990 435 V HN 0.805 nan 8.190 nan 0.000 0.453 436 T N 3.948 118.433 114.554 -0.115 0.000 2.882 436 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 436 T C -0.160 174.441 174.700 -0.165 0.000 0.992 436 T CA 0.121 62.147 62.100 -0.123 0.000 1.076 436 T CB 1.261 70.070 68.868 -0.098 0.000 0.961 436 T HN 0.966 nan 8.240 nan 0.000 0.490 437 T N 3.279 117.713 114.554 -0.200 0.000 2.731 437 T HA 0.681 5.031 4.350 -0.000 0.000 0.300 437 T C -1.733 172.808 174.700 -0.266 0.000 1.283 437 T CA -0.691 61.261 62.100 -0.247 0.000 1.005 437 T CB 1.154 69.844 68.868 -0.296 0.000 1.420 437 T HN 0.648 nan 8.240 nan 0.000 0.503 438 I N 1.263 121.651 120.570 -0.303 0.000 2.865 438 I HA 0.573 4.743 4.170 -0.000 0.000 0.302 438 I C -1.185 174.804 176.117 -0.214 0.000 1.140 438 I CA -1.399 59.723 61.300 -0.297 0.000 1.021 438 I CB 1.871 39.555 38.000 -0.528 0.000 1.233 438 I HN 0.634 nan 8.210 nan 0.000 0.427 439 L N 5.511 126.651 121.223 -0.138 0.000 2.361 439 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 439 L C -0.671 176.191 176.870 -0.014 0.000 1.113 439 L CA 0.379 55.166 54.840 -0.088 0.000 0.849 439 L CB 0.447 42.477 42.059 -0.048 0.000 1.155 439 L HN 0.478 nan 8.230 nan 0.000 0.452 440 E N 2.451 122.653 120.200 0.003 0.000 2.522 440 E HA 0.151 4.501 4.350 -0.000 0.000 0.315 440 E C -1.210 175.418 176.600 0.046 0.000 0.917 440 E CA -0.453 55.998 56.400 0.085 0.000 0.796 440 E CB 1.168 30.970 29.700 0.171 0.000 1.323 440 E HN 0.479 nan 8.360 nan 0.000 0.397 441 E N 4.625 124.795 120.200 -0.051 0.000 2.338 441 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 441 E C -1.769 174.366 176.600 -0.775 0.000 1.029 441 E CA -1.793 54.420 56.400 -0.312 0.000 0.872 441 E CB 0.830 30.438 29.700 -0.154 0.000 1.015 441 E HN 0.246 nan 8.360 nan 0.000 0.417 442 P HA 0.107 nan 4.420 nan 0.000 0.250 442 P C -0.556 176.194 177.300 -0.916 0.000 1.808 442 P CA 0.021 62.477 63.100 -1.075 0.000 1.117 442 P CB -0.012 30.896 31.700 -1.321 0.000 1.602 443 Y N -0.480 119.555 120.300 -0.443 0.000 2.231 443 Y HA 0.096 4.646 4.550 -0.001 0.000 0.294 443 Y C 1.300 176.998 175.900 -0.337 0.000 1.120 443 Y CA 0.717 58.646 58.100 -0.286 0.000 1.141 443 Y CB 0.079 38.462 38.460 -0.128 0.000 1.022 443 Y HN -0.233 nan 8.280 nan 0.000 0.523 444 V N 3.358 123.191 119.914 -0.136 0.000 2.612 444 V HA 0.389 4.508 4.120 -0.000 0.000 0.301 444 V C -1.070 174.935 176.094 -0.148 0.000 1.059 444 V CA -0.839 61.352 62.300 -0.183 0.000 0.886 444 V CB 2.033 33.733 31.823 -0.205 0.000 1.007 444 V HN 0.057 nan 8.190 nan 0.000 0.426 445 L N 1.311 122.469 121.223 -0.108 0.000 2.469 445 L HA 0.726 5.066 4.340 -0.000 0.000 0.256 445 L C -1.149 175.733 176.870 0.020 0.000 1.006 445 L CA -0.655 54.157 54.840 -0.047 0.000 0.832 445 L CB 1.605 43.658 42.059 -0.011 0.000 1.421 445 L HN 0.398 nan 8.230 nan 0.000 0.410 446 F N 1.298 121.294 119.950 0.076 0.000 2.443 446 F HA 0.381 4.908 4.527 -0.001 0.000 0.353 446 F C 1.193 176.978 175.800 -0.024 0.000 1.101 446 F CA -0.048 57.924 58.000 -0.047 0.000 1.226 446 F CB 0.730 39.671 39.000 -0.099 0.000 1.140 446 F HN 0.379 nan 8.300 nan 0.000 0.557 447 K N 3.251 123.759 120.400 0.179 0.000 2.436 447 K HA 0.076 4.395 4.320 -0.000 0.000 0.275 447 K C -0.102 176.538 176.600 0.068 0.000 0.999 447 K CA -0.187 56.165 56.287 0.109 0.000 0.980 447 K CB 0.485 33.026 32.500 0.067 0.000 0.919 447 K HN 0.490 nan 8.250 nan 0.000 0.484 448 K N 1.634 122.070 120.400 0.060 0.000 2.379 448 K HA 0.103 4.422 4.320 -0.000 0.000 0.284 448 K C -0.181 176.418 176.600 -0.002 0.000 1.044 448 K CA 0.081 56.383 56.287 0.024 0.000 0.974 448 K CB 1.108 33.627 32.500 0.033 0.000 0.962 448 K HN 0.424 nan 8.250 nan 0.000 0.474 449 S N 1.422 117.102 115.700 -0.033 0.000 2.565 449 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 449 S C -0.416 174.150 174.600 -0.057 0.000 1.153 449 S CA -0.773 57.399 58.200 -0.045 0.000 0.835 449 S CB 1.049 64.210 63.200 -0.065 0.000 1.122 449 S HN 0.660 nan 8.310 nan 0.000 0.462 450 D N 1.789 122.160 120.400 -0.048 0.000 2.149 450 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 450 D C 0.516 176.778 176.300 -0.063 0.000 0.967 450 D CA 0.786 54.757 54.000 -0.047 0.000 0.848 450 D CB -0.103 40.678 40.800 -0.032 0.000 0.998 450 D HN 0.535 nan 8.370 nan 0.000 0.474 451 K N 1.539 121.896 120.400 -0.071 0.000 2.154 451 K HA 0.288 4.608 4.320 -0.000 0.000 0.264 451 K C -2.444 174.059 176.600 -0.162 0.000 1.008 451 K CA -1.851 54.380 56.287 -0.093 0.000 0.937 451 K CB 0.030 32.487 32.500 -0.072 0.000 1.002 451 K HN -0.023 nan 8.250 nan 0.000 0.469 452 P HA 0.114 nan 4.420 nan 0.000 0.269 452 P C -0.623 176.332 177.300 -0.575 0.000 1.209 452 P CA -0.047 62.802 63.100 -0.418 0.000 0.776 452 P CB 0.533 31.941 31.700 -0.487 0.000 0.876 453 L N 2.856 123.731 121.223 -0.580 0.000 2.334 453 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 453 L C -0.365 176.187 176.870 -0.530 0.000 1.013 453 L CA -0.960 53.606 54.840 -0.456 0.000 0.816 453 L CB 1.133 43.053 42.059 -0.231 0.000 1.278 453 L HN 0.301 nan 8.230 nan 0.000 0.431 454 Y N 0.688 120.967 120.300 -0.036 0.000 2.409 454 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 454 Y C 0.822 176.727 175.900 0.007 0.000 0.973 454 Y CA -0.193 57.894 58.100 -0.022 0.000 1.064 454 Y CB 1.792 40.242 38.460 -0.016 0.000 1.207 454 Y HN 0.811 nan 8.280 nan 0.000 0.452 455 G N 2.557 111.483 108.800 0.210 0.000 2.547 455 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.271 455 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.271 455 G C 0.907 175.938 174.900 0.219 0.000 1.209 455 G CA 0.444 45.651 45.100 0.179 0.000 0.959 455 G HN 0.606 nan 8.290 nan 0.000 0.563 456 N N 0.752 119.579 118.700 0.212 0.000 2.272 456 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 456 N C 1.703 177.384 175.510 0.285 0.000 1.014 456 N CA 1.553 54.786 53.050 0.305 0.000 0.870 456 N CB -0.490 38.081 38.487 0.139 0.000 0.975 456 N HN 0.626 nan 8.380 nan 0.000 0.433 457 D N 0.627 121.117 120.400 0.150 0.000 2.311 457 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 457 D C 1.484 177.813 176.300 0.050 0.000 0.972 457 D CA 0.684 54.742 54.000 0.098 0.000 0.887 457 D CB 0.112 40.948 40.800 0.061 0.000 0.915 457 D HN 0.229 nan 8.370 nan 0.000 0.497 458 R N -1.206 119.276 120.500 -0.031 0.000 2.237 458 R HA 0.030 4.370 4.340 -0.000 0.000 0.219 458 R C -0.020 176.142 176.300 -0.231 0.000 1.080 458 R CA 0.355 56.324 56.100 -0.218 0.000 0.995 458 R CB 0.032 30.089 30.300 -0.405 0.000 0.875 458 R HN 0.178 nan 8.270 nan 0.000 0.462 459 F N 0.402 120.438 119.950 0.143 0.000 2.538 459 F HA 0.301 4.828 4.527 -0.001 0.000 0.325 459 F C 0.448 176.273 175.800 0.041 0.000 1.066 459 F CA -1.130 56.897 58.000 0.045 0.000 0.946 459 F CB 1.460 40.431 39.000 -0.049 0.000 1.199 459 F HN -0.072 nan 8.300 nan 0.000 0.473 460 E N 0.338 120.662 120.200 0.206 0.000 2.459 460 E HA 0.871 5.221 4.350 -0.000 0.000 0.275 460 E C -0.691 175.798 176.600 -0.186 0.000 0.987 460 E CA -1.434 55.039 56.400 0.122 0.000 0.828 460 E CB 2.407 32.285 29.700 0.297 0.000 1.428 460 E HN 0.928 nan 8.360 nan 0.000 0.457 461 G N -0.753 107.639 108.800 -0.679 0.000 2.357 461 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.643 461 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.643 461 G C -0.525 173.576 174.900 -1.331 0.000 1.358 461 G CA -0.294 43.942 45.100 -1.441 0.000 0.986 461 G HN 0.630 nan 8.290 nan 0.000 0.620 462 Y N 0.080 119.448 120.300 -1.554 0.000 2.040 462 Y HA -0.232 4.318 4.550 -0.000 0.000 0.275 462 Y C 3.128 178.854 175.900 -0.291 0.000 1.171 462 Y CA 3.312 60.984 58.100 -0.715 0.000 1.123 462 Y CB -0.505 37.789 38.460 -0.277 0.000 0.963 462 Y HN 0.631 nan 8.280 nan 0.000 0.493 463 C N -0.103 119.116 119.300 -0.135 0.000 2.419 463 C HA -0.147 4.313 4.460 -0.000 0.000 0.281 463 C C 2.666 177.488 174.990 -0.281 0.000 1.336 463 C CA 0.466 59.355 59.018 -0.216 0.000 1.770 463 C CB -1.444 26.240 27.740 -0.094 0.000 1.929 463 C HN 0.583 nan 8.230 nan 0.000 0.509 464 I N 1.369 121.791 120.570 -0.246 0.000 2.252 464 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 464 I C 2.130 178.185 176.117 -0.105 0.000 1.102 464 I CA 1.659 62.869 61.300 -0.149 0.000 1.385 464 I CB -1.490 36.468 38.000 -0.071 0.000 1.064 464 I HN 0.305 nan 8.210 nan 0.000 0.414 465 D N 0.729 121.065 120.400 -0.107 0.000 2.097 465 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 465 D C 2.211 178.410 176.300 -0.168 0.000 0.989 465 D CA 0.915 54.886 54.000 -0.048 0.000 0.827 465 D CB -0.413 40.433 40.800 0.077 0.000 0.966 465 D HN 0.188 nan 8.370 nan 0.000 0.456 466 L N 0.561 121.580 121.223 -0.340 0.000 2.042 466 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 466 L C 2.168 178.873 176.870 -0.276 0.000 1.076 466 L CA 1.431 56.045 54.840 -0.378 0.000 0.749 466 L CB -0.495 41.207 42.059 -0.596 0.000 0.893 466 L HN 0.050 nan 8.230 nan 0.000 0.432 467 L N -0.977 120.077 121.223 -0.283 0.000 2.017 467 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 467 L C 2.847 179.554 176.870 -0.272 0.000 1.073 467 L CA 1.405 56.047 54.840 -0.331 0.000 0.745 467 L CB -0.268 41.513 42.059 -0.464 0.000 0.894 467 L HN 0.267 nan 8.230 nan 0.000 0.432 468 R N -0.501 119.937 120.500 -0.102 0.000 2.096 468 R HA -0.211 4.128 4.340 -0.000 0.000 0.240 468 R C 2.222 178.484 176.300 -0.064 0.000 1.139 468 R CA 1.720 57.835 56.100 0.025 0.000 0.952 468 R CB -0.185 30.151 30.300 0.061 0.000 0.854 468 R HN 0.336 nan 8.270 nan 0.000 0.436 469 E N 0.629 120.774 120.200 -0.092 0.000 2.031 469 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 469 E C 2.139 178.665 176.600 -0.123 0.000 0.994 469 E CA 1.101 57.445 56.400 -0.093 0.000 0.800 469 E CB -0.327 29.321 29.700 -0.086 0.000 0.752 469 E HN 0.337 nan 8.360 nan 0.000 0.447 470 L N 1.328 122.473 121.223 -0.131 0.000 2.079 470 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 470 L C 2.703 179.371 176.870 -0.337 0.000 1.081 470 L CA 1.569 56.349 54.840 -0.100 0.000 0.752 470 L CB -0.536 41.544 42.059 0.035 0.000 0.896 470 L HN 0.161 nan 8.230 nan 0.000 0.433 471 S N -1.298 114.064 115.700 -0.562 0.000 2.355 471 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 471 S C 1.992 176.282 174.600 -0.516 0.000 1.031 471 S CA 1.723 59.313 58.200 -1.016 0.000 0.993 471 S CB -0.572 62.331 63.200 -0.495 0.000 0.859 471 S HN 0.363 nan 8.310 nan 0.000 0.453 472 T N 3.008 117.406 114.554 -0.259 0.000 2.597 472 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 472 T C 1.731 176.338 174.700 -0.154 0.000 1.053 472 T CA 2.155 64.161 62.100 -0.157 0.000 1.165 472 T CB -0.635 68.178 68.868 -0.091 0.000 0.863 472 T HN 0.478 nan 8.240 nan 0.000 0.427 473 I N 0.234 120.718 120.570 -0.142 0.000 2.113 473 I HA -0.110 4.060 4.170 -0.000 0.000 0.238 473 I C 2.162 178.225 176.117 -0.091 0.000 1.070 473 I CA 1.412 62.659 61.300 -0.088 0.000 1.332 473 I CB -0.350 37.621 38.000 -0.049 0.000 1.044 473 I HN 0.171 nan 8.210 nan 0.000 0.402 474 L N 0.400 121.543 121.223 -0.134 0.000 2.492 474 L HA 0.176 4.516 4.340 -0.000 0.000 0.223 474 L C 1.450 178.269 176.870 -0.086 0.000 1.132 474 L CA 0.573 55.387 54.840 -0.043 0.000 0.850 474 L CB -0.350 41.795 42.059 0.144 0.000 0.966 474 L HN 0.500 nan 8.230 nan 0.000 0.454 475 G N 0.734 109.381 108.800 -0.254 0.000 2.221 475 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 475 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 475 G C 0.137 174.973 174.900 -0.106 0.000 1.041 475 G CA 0.397 45.390 45.100 -0.179 0.000 0.807 475 G HN 0.323 nan 8.290 nan 0.000 0.502 476 F N 0.133 120.078 119.950 -0.008 0.000 2.408 476 F HA 0.860 5.386 4.527 -0.000 0.000 0.325 476 F C 0.559 176.395 175.800 0.060 0.000 1.082 476 F CA -1.154 56.839 58.000 -0.012 0.000 1.032 476 F CB 0.565 39.518 39.000 -0.078 0.000 1.259 476 F HN 0.229 nan 8.300 nan 0.000 0.503 477 T N 0.210 114.961 114.554 0.327 0.000 2.902 477 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 477 T C -1.199 173.700 174.700 0.332 0.000 1.009 477 T CA -0.579 61.647 62.100 0.210 0.000 1.051 477 T CB 1.214 70.110 68.868 0.047 0.000 0.999 477 T HN 0.834 nan 8.240 nan 0.000 0.474 478 Y N -1.310 119.087 120.300 0.162 0.000 2.534 478 Y HA 0.744 5.294 4.550 -0.001 0.000 0.345 478 Y C -0.800 175.134 175.900 0.057 0.000 1.031 478 Y CA -1.380 56.782 58.100 0.102 0.000 1.022 478 Y CB 1.683 40.233 38.460 0.152 0.000 1.292 478 Y HN 0.766 nan 8.280 nan 0.000 0.459 479 E N 3.617 123.913 120.200 0.160 0.000 2.165 479 E HA 0.456 4.805 4.350 -0.000 0.000 0.266 479 E C -1.282 175.397 176.600 0.131 0.000 0.889 479 E CA -0.759 55.703 56.400 0.104 0.000 0.756 479 E CB 1.266 31.004 29.700 0.062 0.000 1.131 479 E HN 0.814 nan 8.360 nan 0.000 0.411 480 I N 3.890 124.540 120.570 0.133 0.000 2.474 480 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 480 I C 0.520 176.636 176.117 -0.002 0.000 1.048 480 I CA -0.092 61.204 61.300 -0.006 0.000 1.383 480 I CB 0.818 38.705 38.000 -0.188 0.000 1.412 480 I HN 0.293 nan 8.210 nan 0.000 0.531 481 R N 6.391 126.852 120.500 -0.065 0.000 2.515 481 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 481 R C -1.104 175.160 176.300 -0.061 0.000 1.046 481 R CA -0.743 55.356 56.100 -0.002 0.000 0.914 481 R CB 1.572 31.880 30.300 0.014 0.000 1.191 481 R HN 0.550 nan 8.270 nan 0.000 0.435 482 L N 2.988 124.204 121.223 -0.013 0.000 2.439 482 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 482 L C 0.499 177.347 176.870 -0.036 0.000 1.179 482 L CA -0.913 53.893 54.840 -0.057 0.000 0.828 482 L CB 0.331 42.374 42.059 -0.027 0.000 1.106 482 L HN 0.268 nan 8.230 nan 0.000 0.467 483 V N 2.024 121.893 119.914 -0.075 0.000 2.539 483 V HA -0.102 4.018 4.120 -0.000 0.000 0.300 483 V C 1.814 177.899 176.094 -0.015 0.000 1.019 483 V CA 0.030 62.297 62.300 -0.056 0.000 1.160 483 V CB -0.419 31.352 31.823 -0.086 0.000 0.901 483 V HN 0.983 nan 8.190 nan 0.000 0.481 484 E N 4.334 124.535 120.200 0.002 0.000 2.058 484 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 484 E C 1.377 177.990 176.600 0.023 0.000 0.997 484 E CA 1.708 58.121 56.400 0.020 0.000 0.801 484 E CB -0.326 29.389 29.700 0.024 0.000 0.746 484 E HN 0.926 nan 8.360 nan 0.000 0.450 485 D N 0.582 120.995 120.400 0.020 0.000 2.347 485 D HA -0.007 4.633 4.640 -0.000 0.000 0.213 485 D C 1.352 177.668 176.300 0.028 0.000 0.985 485 D CA 1.006 55.023 54.000 0.029 0.000 0.879 485 D CB -0.089 40.732 40.800 0.036 0.000 0.919 485 D HN 0.381 nan 8.370 nan 0.000 0.526 486 G N 0.563 109.369 108.800 0.010 0.000 2.176 486 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 486 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 486 G C 0.028 174.936 174.900 0.012 0.000 1.024 486 G CA 0.276 45.376 45.100 0.001 0.000 0.755 486 G HN 0.403 nan 8.290 nan 0.000 0.507 487 K N -1.468 118.943 120.400 0.018 0.000 2.340 487 K HA 0.557 4.877 4.320 -0.000 0.000 0.244 487 K C 0.562 177.199 176.600 0.060 0.000 0.973 487 K CA -1.000 55.341 56.287 0.091 0.000 0.828 487 K CB 1.254 33.824 32.500 0.116 0.000 1.226 487 K HN -0.007 nan 8.250 nan 0.000 0.437 488 Y N 0.417 120.756 120.300 0.064 0.000 2.153 488 Y HA 0.046 4.595 4.550 -0.001 0.000 0.289 488 Y C 1.242 177.211 175.900 0.114 0.000 1.127 488 Y CA 1.412 59.553 58.100 0.069 0.000 1.131 488 Y CB 0.365 38.866 38.460 0.068 0.000 0.995 488 Y HN 0.862 nan 8.280 nan 0.000 0.505 489 G N -0.590 108.409 108.800 0.330 0.000 2.308 489 G HA2 0.425 4.385 3.960 -0.000 0.000 0.182 489 G HA3 0.425 4.385 3.960 -0.000 0.000 0.182 489 G C -1.304 173.858 174.900 0.437 0.000 1.488 489 G CA -0.566 44.757 45.100 0.371 0.000 1.144 489 G HN 0.411 nan 8.290 nan 0.000 0.608 490 A N 1.851 124.814 122.820 0.239 0.000 2.330 490 A HA 0.920 5.240 4.320 -0.000 0.000 0.329 490 A C 0.140 177.428 177.584 -0.494 0.000 1.135 490 A CA -0.647 51.382 52.037 -0.013 0.000 0.817 490 A CB 1.684 20.677 19.000 -0.011 0.000 1.269 490 A HN 0.905 nan 8.150 nan 0.000 0.469 491 Q N 0.950 120.163 119.800 -0.977 0.000 2.274 491 Q HA 0.165 4.505 4.340 -0.000 0.000 0.256 491 Q C -0.786 174.898 176.000 -0.528 0.000 0.927 491 Q CA -0.538 54.527 55.803 -1.230 0.000 0.939 491 Q CB 0.759 28.698 28.738 -1.331 0.000 1.201 491 Q HN 0.741 nan 8.270 nan 0.000 0.426 492 D N 3.443 123.611 120.400 -0.388 0.000 2.434 492 D HA -0.104 4.536 4.640 -0.000 0.000 0.252 492 D C 0.503 176.707 176.300 -0.159 0.000 1.185 492 D CA 0.111 53.994 54.000 -0.196 0.000 0.886 492 D CB 0.876 41.597 40.800 -0.132 0.000 1.148 492 D HN 0.736 nan 8.370 nan 0.000 0.483 493 D N 3.599 123.938 120.400 -0.101 0.000 2.108 493 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 493 D C 1.909 178.182 176.300 -0.046 0.000 0.995 493 D CA 1.034 54.998 54.000 -0.061 0.000 0.834 493 D CB -0.590 40.197 40.800 -0.023 0.000 0.967 493 D HN 0.297 nan 8.370 nan 0.000 0.446 494 V N 2.111 122.003 119.914 -0.035 0.000 2.220 494 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 494 V C 1.770 177.848 176.094 -0.027 0.000 1.049 494 V CA 2.590 64.876 62.300 -0.023 0.000 1.003 494 V CB -0.973 30.841 31.823 -0.016 0.000 0.634 494 V HN 0.438 nan 8.190 nan 0.000 0.444 495 N N -0.204 118.474 118.700 -0.036 0.000 2.238 495 N HA 0.250 4.990 4.740 -0.000 0.000 0.222 495 N C 1.001 176.485 175.510 -0.043 0.000 1.133 495 N CA 0.544 53.576 53.050 -0.030 0.000 0.854 495 N CB 0.347 38.823 38.487 -0.018 0.000 1.041 495 N HN 0.406 nan 8.380 nan 0.000 0.510 496 G N 0.170 108.922 108.800 -0.080 0.000 2.395 496 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.300 496 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.300 496 G C -0.622 174.200 174.900 -0.130 0.000 0.998 496 G CA 0.335 45.362 45.100 -0.121 0.000 1.046 496 G HN 0.570 nan 8.290 nan 0.000 0.513 497 Q N -1.588 118.120 119.800 -0.153 0.000 2.282 497 Q HA 0.519 4.859 4.340 -0.000 0.000 0.260 497 Q C -0.240 175.655 176.000 -0.175 0.000 0.964 497 Q CA -0.902 54.855 55.803 -0.076 0.000 0.880 497 Q CB 1.380 30.115 28.738 -0.005 0.000 1.286 497 Q HN 0.423 nan 8.270 nan 0.000 0.445 498 W N 2.374 123.680 121.300 0.011 0.000 2.251 498 W HA 0.129 4.789 4.660 0.000 0.000 0.329 498 W C 1.146 177.676 176.519 0.017 0.000 1.234 498 W CA -0.052 57.302 57.345 0.014 0.000 1.228 498 W CB 0.578 30.041 29.460 0.005 0.000 1.135 498 W HN 0.740 nan 8.180 nan 0.000 0.576 499 N N 0.307 119.164 118.700 0.262 0.000 2.677 499 N HA 0.151 4.891 4.740 -0.000 0.000 0.242 499 N C 1.100 176.697 175.510 0.145 0.000 1.044 499 N CA 0.777 53.919 53.050 0.153 0.000 0.934 499 N CB -0.815 37.721 38.487 0.082 0.000 1.595 499 N HN 0.500 nan 8.380 nan 0.000 0.459 500 G N 1.342 110.244 108.800 0.169 0.000 3.152 500 G HA2 0.182 4.142 3.960 -0.000 0.000 0.157 500 G HA3 0.182 4.142 3.960 -0.000 0.000 0.157 500 G C 1.148 176.083 174.900 0.059 0.000 1.786 500 G CA 0.204 45.367 45.100 0.105 0.000 1.055 500 G HN 0.159 nan 8.290 nan 0.000 0.528 501 M N -0.584 119.025 119.600 0.015 0.000 2.202 501 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 501 M C 2.684 178.968 176.300 -0.027 0.000 1.063 501 M CA 0.760 56.040 55.300 -0.032 0.000 1.097 501 M CB -0.321 32.234 32.600 -0.075 0.000 1.382 501 M HN 0.173 nan 8.290 nan 0.000 0.413 502 V N -0.131 119.795 119.914 0.020 0.000 2.287 502 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 502 V C 2.531 178.598 176.094 -0.045 0.000 1.053 502 V CA 1.694 63.962 62.300 -0.052 0.000 1.027 502 V CB -0.721 31.109 31.823 0.012 0.000 0.646 502 V HN 0.417 nan 8.190 nan 0.000 0.447 503 R N 0.376 120.921 120.500 0.074 0.000 2.070 503 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 503 R C 2.232 178.546 176.300 0.024 0.000 1.137 503 R CA 1.678 57.828 56.100 0.084 0.000 0.945 503 R CB -0.787 29.587 30.300 0.124 0.000 0.845 503 R HN 0.627 nan 8.270 nan 0.000 0.430 504 E N 0.191 120.395 120.200 0.007 0.000 2.171 504 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 504 E C 2.037 178.614 176.600 -0.039 0.000 0.997 504 E CA 1.240 57.633 56.400 -0.012 0.000 0.810 504 E CB -0.126 29.558 29.700 -0.026 0.000 0.738 504 E HN 0.310 nan 8.360 nan 0.000 0.467 505 L N 0.376 121.551 121.223 -0.081 0.000 2.044 505 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 505 L C 2.454 179.265 176.870 -0.099 0.000 1.075 505 L CA 0.784 55.539 54.840 -0.141 0.000 0.747 505 L CB -0.347 41.587 42.059 -0.207 0.000 0.903 505 L HN 0.130 nan 8.230 nan 0.000 0.435 506 I N 0.012 120.552 120.570 -0.050 0.000 2.142 506 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 506 I C 1.439 177.653 176.117 0.161 0.000 1.078 506 I CA 1.264 62.584 61.300 0.033 0.000 1.343 506 I CB -0.518 37.472 38.000 -0.016 0.000 1.046 506 I HN 0.228 nan 8.210 nan 0.000 0.405 507 D N 0.297 120.751 120.400 0.089 0.000 2.379 507 D HA -0.098 4.542 4.640 -0.000 0.000 0.243 507 D C 0.448 176.837 176.300 0.147 0.000 1.088 507 D CA 0.527 54.577 54.000 0.084 0.000 0.925 507 D CB -0.747 40.083 40.800 0.050 0.000 0.888 507 D HN 0.401 nan 8.370 nan 0.000 0.529 508 H N -0.942 118.101 119.070 -0.044 0.000 2.594 508 H HA -0.209 4.346 4.556 -0.000 0.000 0.316 508 H C 1.080 176.391 175.328 -0.028 0.000 1.107 508 H CA 0.327 56.349 56.048 -0.043 0.000 1.133 508 H CB -0.491 29.246 29.762 -0.042 0.000 1.459 508 H HN 0.084 nan 8.280 nan 0.000 0.411 509 K N 0.090 120.521 120.400 0.052 0.000 2.365 509 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 509 K C 0.757 177.353 176.600 -0.007 0.000 1.042 509 K CA 0.886 57.187 56.287 0.023 0.000 0.987 509 K CB 0.823 33.333 32.500 0.017 0.000 0.779 509 K HN 0.424 nan 8.250 nan 0.000 0.484 510 A N -0.208 122.586 122.820 -0.044 0.000 2.454 510 A HA 0.384 4.704 4.320 -0.000 0.000 0.302 510 A C -0.485 177.029 177.584 -0.117 0.000 1.079 510 A CA -0.743 51.250 52.037 -0.072 0.000 0.731 510 A CB 1.176 20.127 19.000 -0.082 0.000 1.299 510 A HN 0.014 nan 8.150 nan 0.000 0.413 511 D N -0.181 120.159 120.400 -0.100 0.000 2.259 511 D HA 0.154 4.794 4.640 -0.000 0.000 0.216 511 D C -0.277 175.953 176.300 -0.118 0.000 0.961 511 D CA 1.247 55.192 54.000 -0.090 0.000 0.878 511 D CB 0.220 41.001 40.800 -0.032 0.000 1.009 511 D HN 0.226 nan 8.370 nan 0.000 0.490 512 L N -0.039 121.099 121.223 -0.141 0.000 2.388 512 L HA 0.541 4.880 4.340 -0.000 0.000 0.264 512 L C -0.807 175.980 176.870 -0.138 0.000 0.998 512 L CA -1.391 53.359 54.840 -0.150 0.000 0.817 512 L CB 1.923 43.863 42.059 -0.199 0.000 1.338 512 L HN -0.184 nan 8.230 nan 0.000 0.414 513 A N 2.813 125.562 122.820 -0.118 0.000 2.328 513 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 513 A C -0.986 176.574 177.584 -0.039 0.000 1.347 513 A CA -0.449 51.531 52.037 -0.095 0.000 0.842 513 A CB 0.608 19.551 19.000 -0.095 0.000 1.148 513 A HN 0.359 nan 8.150 nan 0.000 0.499 514 V N 2.350 122.213 119.914 -0.084 0.000 2.294 514 V HA 0.726 4.845 4.120 -0.000 0.000 0.272 514 V C 0.392 176.443 176.094 -0.072 0.000 1.027 514 V CA 0.583 62.843 62.300 -0.068 0.000 0.823 514 V CB 0.135 31.851 31.823 -0.178 0.000 1.030 514 V HN 1.300 nan 8.190 nan 0.000 0.457 515 A N 6.516 129.354 122.820 0.031 0.000 2.566 515 A HA 0.793 5.112 4.320 -0.000 0.000 0.290 515 A C -2.958 174.543 177.584 -0.138 0.000 1.071 515 A CA -1.020 50.975 52.037 -0.070 0.000 0.658 515 A CB 1.473 20.379 19.000 -0.157 0.000 1.285 515 A HN 0.415 nan 8.150 nan 0.000 0.427 516 P HA 0.116 nan 4.420 nan 0.000 0.237 516 P C -0.623 176.247 177.300 -0.715 0.000 1.701 516 P CA 0.440 62.708 63.100 -1.387 0.000 0.955 516 P CB -0.360 30.281 31.700 -1.764 0.000 1.937 517 L N 1.281 122.391 121.223 -0.189 0.000 2.261 517 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 517 L C 0.436 177.395 176.870 0.149 0.000 1.059 517 L CA -0.713 54.217 54.840 0.149 0.000 0.816 517 L CB 0.979 43.213 42.059 0.291 0.000 1.191 517 L HN 0.111 nan 8.230 nan 0.000 0.431 518 A N 6.213 129.114 122.820 0.135 0.000 2.488 518 A HA 0.281 4.601 4.320 -0.000 0.000 0.249 518 A C 0.059 177.457 177.584 -0.309 0.000 1.083 518 A CA -0.279 51.760 52.037 0.002 0.000 0.768 518 A CB -0.112 18.879 19.000 -0.014 0.000 1.017 518 A HN 0.739 nan 8.150 nan 0.000 0.496 519 I N 3.109 123.325 120.570 -0.590 0.000 2.483 519 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 519 I C 0.498 176.369 176.117 -0.410 0.000 1.112 519 I CA 0.702 61.429 61.300 -0.955 0.000 1.350 519 I CB 0.111 37.614 38.000 -0.829 0.000 1.419 519 I HN 0.539 nan 8.210 nan 0.000 0.523 520 T N 4.871 119.282 114.554 -0.238 0.000 2.912 520 T HA 0.148 4.498 4.350 -0.000 0.000 0.288 520 T C 0.530 175.270 174.700 0.067 0.000 1.030 520 T CA -0.354 61.734 62.100 -0.020 0.000 1.020 520 T CB 1.626 70.533 68.868 0.065 0.000 1.056 520 T HN 0.487 nan 8.240 nan 0.000 0.480 521 Y N 3.190 123.496 120.300 0.011 0.000 2.070 521 Y HA -0.196 4.354 4.550 -0.000 0.000 0.280 521 Y C 2.007 177.956 175.900 0.081 0.000 1.148 521 Y CA 1.830 59.950 58.100 0.033 0.000 1.125 521 Y CB -1.026 37.446 38.460 0.019 0.000 0.975 521 Y HN 0.398 nan 8.280 nan 0.000 0.492 522 V N 1.221 121.007 119.914 -0.213 0.000 2.252 522 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 522 V C 2.558 178.639 176.094 -0.022 0.000 1.056 522 V CA 2.544 64.758 62.300 -0.143 0.000 1.022 522 V CB -0.804 31.127 31.823 0.180 0.000 0.641 522 V HN 0.368 nan 8.190 nan 0.000 0.445 523 R N -0.359 120.178 120.500 0.061 0.000 2.096 523 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 523 R C 2.379 178.628 176.300 -0.086 0.000 1.127 523 R CA 1.639 57.697 56.100 -0.070 0.000 0.968 523 R CB -0.263 30.170 30.300 0.221 0.000 0.861 523 R HN 0.575 nan 8.270 nan 0.000 0.440 524 E N 0.910 121.140 120.200 0.051 0.000 2.268 524 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 524 E C 1.342 177.890 176.600 -0.087 0.000 0.995 524 E CA 1.141 57.585 56.400 0.073 0.000 0.836 524 E CB 0.188 29.966 29.700 0.130 0.000 0.763 524 E HN 0.109 nan 8.360 nan 0.000 0.491 525 K N -0.401 119.887 120.400 -0.186 0.000 2.283 525 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 525 K C 1.770 178.261 176.600 -0.183 0.000 1.048 525 K CA 1.392 57.571 56.287 -0.180 0.000 0.948 525 K CB 0.307 32.672 32.500 -0.225 0.000 0.742 525 K HN 0.270 nan 8.250 nan 0.000 0.458 526 V N -2.651 117.081 119.914 -0.303 0.000 3.612 526 V HA 0.305 4.425 4.120 -0.000 0.000 0.268 526 V C 0.459 176.344 176.094 -0.348 0.000 1.365 526 V CA -0.272 61.813 62.300 -0.359 0.000 1.044 526 V CB 0.258 31.696 31.823 -0.642 0.000 0.820 526 V HN -0.085 nan 8.190 nan 0.000 0.444 527 I N 0.829 121.184 120.570 -0.358 0.000 2.828 527 I HA 0.656 4.826 4.170 -0.000 0.000 0.302 527 I C -1.108 174.819 176.117 -0.317 0.000 1.101 527 I CA -0.281 60.788 61.300 -0.384 0.000 1.031 527 I CB 2.280 39.950 38.000 -0.551 0.000 1.231 527 I HN 0.013 nan 8.210 nan 0.000 0.427 528 D N 3.793 124.007 120.400 -0.310 0.000 2.175 528 D HA 0.422 5.062 4.640 -0.000 0.000 0.248 528 D C -1.139 174.979 176.300 -0.304 0.000 1.047 528 D CA 0.273 54.151 54.000 -0.204 0.000 0.883 528 D CB 1.126 41.850 40.800 -0.126 0.000 1.180 528 D HN 0.048 nan 8.370 nan 0.000 0.438 529 F N 0.451 120.372 119.950 -0.047 0.000 2.522 529 F HA 0.243 4.770 4.527 -0.001 0.000 0.324 529 F C 1.110 176.908 175.800 -0.003 0.000 1.077 529 F CA -0.793 57.192 58.000 -0.025 0.000 0.944 529 F CB 1.470 40.453 39.000 -0.028 0.000 1.175 529 F HN 0.158 nan 8.300 nan 0.000 0.468 530 S N 2.092 117.941 115.700 0.249 0.000 2.617 530 S HA 0.346 4.816 4.470 -0.000 0.000 0.259 530 S C -0.151 174.541 174.600 0.153 0.000 1.301 530 S CA -0.820 57.486 58.200 0.176 0.000 0.984 530 S CB 0.478 63.791 63.200 0.189 0.000 0.954 530 S HN 0.576 nan 8.310 nan 0.000 0.572 531 K N 1.238 121.701 120.400 0.106 0.000 2.258 531 K HA 0.315 4.634 4.320 -0.000 0.000 0.264 531 K C -2.530 174.101 176.600 0.050 0.000 1.007 531 K CA -1.686 54.634 56.287 0.055 0.000 0.941 531 K CB -0.138 32.389 32.500 0.045 0.000 0.966 531 K HN 0.444 nan 8.250 nan 0.000 0.480 532 P HA -0.078 nan 4.420 nan 0.000 0.266 532 P C -0.194 177.106 177.300 0.000 0.000 1.195 532 P CA 0.190 63.210 63.100 -0.133 0.000 0.768 532 P CB 0.179 31.765 31.700 -0.189 0.000 0.838 533 F N 0.137 120.155 119.950 0.114 0.000 2.746 533 F HA 0.458 4.985 4.527 -0.001 0.000 0.297 533 F C 0.505 176.414 175.800 0.182 0.000 1.113 533 F CA 0.069 58.162 58.000 0.156 0.000 1.367 533 F CB 0.028 39.146 39.000 0.197 0.000 1.111 533 F HN 0.077 nan 8.300 nan 0.000 0.590 534 M N 1.458 121.022 119.600 -0.060 0.000 2.371 534 M HA 0.329 4.809 4.480 -0.000 0.000 0.287 534 M C -1.240 174.902 176.300 -0.263 0.000 1.149 534 M CA -0.426 54.840 55.300 -0.057 0.000 0.929 534 M CB 2.863 35.493 32.600 0.050 0.000 1.683 534 M HN 0.123 nan 8.290 nan 0.000 0.470 535 T N 2.689 117.107 114.554 -0.227 0.000 2.888 535 T HA 0.889 5.239 4.350 -0.000 0.000 0.284 535 T C -0.408 174.102 174.700 -0.317 0.000 1.017 535 T CA -0.801 61.128 62.100 -0.286 0.000 1.022 535 T CB 1.771 70.518 68.868 -0.202 0.000 1.013 535 T HN 0.611 nan 8.240 nan 0.000 0.465 536 L N -1.341 119.660 121.223 -0.370 0.000 2.598 536 L HA 1.060 5.400 4.340 -0.000 0.000 0.246 536 L C -0.347 176.331 176.870 -0.319 0.000 1.124 536 L CA -1.037 53.598 54.840 -0.341 0.000 1.019 536 L CB 0.956 42.767 42.059 -0.413 0.000 1.583 536 L HN 1.118 nan 8.230 nan 0.000 0.386 537 G N -0.253 108.370 108.800 -0.295 0.000 2.576 537 G HA2 0.521 4.480 3.960 -0.000 0.000 0.290 537 G HA3 0.521 4.480 3.960 -0.000 0.000 0.290 537 G C -1.123 173.600 174.900 -0.294 0.000 1.442 537 G CA -0.782 44.124 45.100 -0.323 0.000 0.792 537 G HN 0.542 nan 8.290 nan 0.000 0.491 538 I N 0.889 121.236 120.570 -0.372 0.000 2.692 538 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 538 I C 0.727 176.719 176.117 -0.208 0.000 1.159 538 I CA 0.433 61.556 61.300 -0.296 0.000 1.423 538 I CB 0.751 38.511 38.000 -0.400 0.000 1.380 538 I HN 0.434 nan 8.210 nan 0.000 0.580 539 S N 5.173 120.791 115.700 -0.135 0.000 2.819 539 S HA 0.696 5.166 4.470 -0.000 0.000 0.299 539 S C -0.980 173.582 174.600 -0.062 0.000 1.192 539 S CA -0.666 57.483 58.200 -0.086 0.000 0.847 539 S CB 1.604 64.764 63.200 -0.067 0.000 1.224 539 S HN 0.359 nan 8.310 nan 0.000 0.537 540 I N 2.808 123.361 120.570 -0.029 0.000 2.404 540 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 540 I C -0.705 175.449 176.117 0.062 0.000 0.992 540 I CA -0.580 60.716 61.300 -0.008 0.000 1.149 540 I CB 1.323 39.306 38.000 -0.029 0.000 1.315 540 I HN 0.502 nan 8.210 nan 0.000 0.446 541 L N 7.550 128.848 121.223 0.124 0.000 2.305 541 L HA 0.511 4.850 4.340 -0.000 0.000 0.284 541 L C -1.978 175.091 176.870 0.333 0.000 1.013 541 L CA -0.449 54.523 54.840 0.220 0.000 0.819 541 L CB 1.702 43.928 42.059 0.277 0.000 1.227 541 L HN 0.611 nan 8.230 nan 0.000 0.417 542 Y N 4.441 124.809 120.300 0.114 0.000 2.552 542 Y HA 0.345 4.895 4.550 -0.001 0.000 0.337 542 Y C -0.189 175.764 175.900 0.089 0.000 1.094 542 Y CA -1.126 57.038 58.100 0.106 0.000 1.028 542 Y CB 1.443 39.945 38.460 0.070 0.000 1.321 542 Y HN 0.724 nan 8.280 nan 0.000 0.456 543 R N 3.691 123.964 120.500 -0.378 0.000 2.678 543 R HA 0.064 4.404 4.340 -0.000 0.000 0.264 543 R C -0.419 175.688 176.300 -0.322 0.000 0.995 543 R CA 0.185 56.083 56.100 -0.337 0.000 1.098 543 R CB 0.441 30.514 30.300 -0.378 0.000 0.949 543 R HN 0.708 nan 8.270 nan 0.000 0.422 544 K N 4.523 124.835 120.400 -0.148 0.000 2.451 544 K HA -0.000 4.320 4.320 -0.000 0.000 0.280 544 K C -1.665 174.865 176.600 -0.116 0.000 1.020 544 K CA -1.139 55.094 56.287 -0.091 0.000 1.008 544 K CB 0.841 33.317 32.500 -0.041 0.000 0.917 544 K HN 0.475 nan 8.250 nan 0.000 0.478 545 P HA -0.109 nan 4.420 nan 0.000 0.221 545 P C -0.440 176.840 177.300 -0.033 0.000 1.145 545 P CA 1.349 64.421 63.100 -0.046 0.000 0.795 545 P CB 0.330 32.036 31.700 0.011 0.000 0.775 669 D N 1.719 122.110 120.400 -0.015 0.000 2.345 669 D HA 0.292 4.932 4.640 -0.000 0.000 0.290 669 D C 0.147 176.439 176.300 -0.014 0.000 1.107 669 D CA 0.681 54.678 54.000 -0.004 0.000 0.836 669 D CB 0.824 41.626 40.800 0.004 0.000 1.406 669 D HN 0.352 nan 8.370 nan 0.000 0.532 670 S N -1.045 114.639 115.700 -0.027 0.000 2.739 670 S HA 0.712 5.182 4.470 -0.000 0.000 0.306 670 S C 1.080 175.657 174.600 -0.039 0.000 1.115 670 S CA 0.084 58.270 58.200 -0.022 0.000 0.985 670 S CB 1.458 64.647 63.200 -0.019 0.000 1.133 670 S HN 0.085 nan 8.310 nan 0.000 0.541 671 A N 1.191 124.011 122.820 0.000 0.000 2.016 671 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 671 A C 1.517 179.082 177.584 -0.032 0.000 1.162 671 A CA 1.379 53.426 52.037 0.017 0.000 0.662 671 A CB -0.729 18.390 19.000 0.198 0.000 0.812 671 A HN 0.865 nan 8.150 nan 0.000 0.450 672 D N 0.844 121.219 120.400 -0.040 0.000 2.117 672 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 672 D C 1.084 177.327 176.300 -0.095 0.000 0.982 672 D CA 1.465 55.416 54.000 -0.081 0.000 0.828 672 D CB -0.581 40.174 40.800 -0.075 0.000 0.967 672 D HN 0.349 nan 8.370 nan 0.000 0.464 673 D N 0.971 121.320 120.400 -0.086 0.000 2.133 673 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 673 D C 2.333 178.553 176.300 -0.132 0.000 1.001 673 D CA 0.533 54.479 54.000 -0.090 0.000 0.844 673 D CB -0.502 40.253 40.800 -0.076 0.000 0.944 673 D HN 0.212 nan 8.370 nan 0.000 0.447 674 L N 0.295 121.394 121.223 -0.206 0.000 1.989 674 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 674 L C 2.433 179.135 176.870 -0.281 0.000 1.071 674 L CA 1.350 55.996 54.840 -0.324 0.000 0.749 674 L CB -0.500 41.189 42.059 -0.616 0.000 0.890 674 L HN 0.033 nan 8.230 nan 0.000 0.431 675 A N -0.694 121.968 122.820 -0.264 0.000 2.067 675 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 675 A C 2.229 179.771 177.584 -0.070 0.000 1.158 675 A CA 1.197 53.150 52.037 -0.140 0.000 0.661 675 A CB -0.210 18.733 19.000 -0.094 0.000 0.801 675 A HN 0.234 nan 8.150 nan 0.000 0.452 676 K N -0.089 120.265 120.400 -0.077 0.000 2.116 676 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 676 K C 1.219 177.797 176.600 -0.037 0.000 1.052 676 K CA 1.160 57.418 56.287 -0.048 0.000 0.952 676 K CB -0.296 32.175 32.500 -0.047 0.000 0.729 676 K HN 0.848 nan 8.250 nan 0.000 0.446 677 Q N -1.333 118.437 119.800 -0.050 0.000 2.364 677 Q HA 0.299 4.639 4.340 -0.000 0.000 0.204 677 Q C 0.932 176.902 176.000 -0.049 0.000 1.002 677 Q CA -0.298 55.482 55.803 -0.037 0.000 1.012 677 Q CB 0.698 29.415 28.738 -0.034 0.000 1.188 677 Q HN -0.133 nan 8.270 nan 0.000 0.522 678 T N -2.688 111.848 114.554 -0.030 0.000 3.074 678 T HA 0.248 4.598 4.350 -0.000 0.000 0.258 678 T C 0.802 175.510 174.700 0.014 0.000 0.891 678 T CA 0.010 62.099 62.100 -0.020 0.000 0.867 678 T CB 0.121 69.015 68.868 0.044 0.000 1.261 678 T HN 0.522 nan 8.240 nan 0.000 0.537 679 K N 0.725 121.135 120.400 0.016 0.000 2.296 679 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 679 K C 0.036 176.664 176.600 0.047 0.000 1.048 679 K CA 0.674 56.983 56.287 0.038 0.000 0.966 679 K CB 0.168 32.690 32.500 0.035 0.000 0.754 679 K HN 0.439 nan 8.250 nan 0.000 0.466 680 I N 1.618 122.200 120.570 0.021 0.000 2.312 680 I HA 0.135 4.304 4.170 -0.000 0.000 0.290 680 I C -0.132 175.996 176.117 0.019 0.000 1.008 680 I CA -0.558 60.756 61.300 0.022 0.000 1.226 680 I CB 1.360 39.316 38.000 -0.074 0.000 1.371 680 I HN -0.049 nan 8.210 nan 0.000 0.468 681 E N 5.387 125.637 120.200 0.083 0.000 2.390 681 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 681 E C -1.363 175.217 176.600 -0.034 0.000 1.076 681 E CA -0.155 56.296 56.400 0.084 0.000 0.905 681 E CB 1.015 30.867 29.700 0.254 0.000 0.984 681 E HN 0.544 nan 8.360 nan 0.000 0.427 682 Y N -1.335 118.916 120.300 -0.081 0.000 2.571 682 Y HA 0.770 5.321 4.550 0.000 0.000 0.341 682 Y C -0.264 175.582 175.900 -0.090 0.000 1.076 682 Y CA -0.945 56.921 58.100 -0.389 0.000 1.029 682 Y CB 1.450 39.701 38.460 -0.350 0.000 1.308 682 Y HN 0.548 nan 8.280 nan 0.000 0.461 683 G N 0.027 108.855 108.800 0.048 0.000 2.548 683 G HA2 0.807 4.767 3.960 -0.000 0.000 0.301 683 G HA3 0.807 4.767 3.960 -0.000 0.000 0.301 683 G C -2.039 173.134 174.900 0.455 0.000 1.349 683 G CA -0.450 44.851 45.100 0.334 0.000 0.792 683 G HN 1.335 nan 8.290 nan 0.000 0.481 684 A N -1.393 121.701 122.820 0.456 0.000 2.552 684 A HA 0.868 5.187 4.320 -0.000 0.000 0.288 684 A C -0.489 177.399 177.584 0.505 0.000 1.193 684 A CA -0.039 52.285 52.037 0.478 0.000 0.713 684 A CB 1.300 20.482 19.000 0.304 0.000 1.305 684 A HN 2.190 nan 8.150 nan 0.000 0.424 685 V N 0.502 120.692 119.914 0.460 0.000 2.508 685 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 685 V C 0.334 176.566 176.094 0.231 0.000 1.041 685 V CA -0.060 62.437 62.300 0.328 0.000 1.016 685 V CB 0.462 32.464 31.823 0.298 0.000 0.984 685 V HN 0.821 nan 8.190 nan 0.000 0.478 686 E N 4.621 124.937 120.200 0.193 0.000 2.415 686 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 686 E C 0.295 176.981 176.600 0.144 0.000 0.995 686 E CA 0.673 57.173 56.400 0.167 0.000 0.915 686 E CB 0.269 30.045 29.700 0.128 0.000 0.951 686 E HN 0.940 nan 8.360 nan 0.000 0.449 687 D N 1.356 121.847 120.400 0.151 0.000 3.059 687 D HA -0.161 4.479 4.640 -0.000 0.000 0.220 687 D C 0.205 176.568 176.300 0.105 0.000 1.169 687 D CA 1.357 55.427 54.000 0.116 0.000 0.902 687 D CB -1.390 39.459 40.800 0.082 0.000 1.116 687 D HN 0.577 nan 8.370 nan 0.000 0.417 688 G N -1.019 107.849 108.800 0.113 0.000 2.522 688 G HA2 0.547 4.507 3.960 -0.000 0.000 0.304 688 G HA3 0.547 4.507 3.960 -0.000 0.000 0.304 688 G C 1.275 176.224 174.900 0.081 0.000 1.210 688 G CA 0.079 45.221 45.100 0.070 0.000 0.960 688 G HN 0.176 nan 8.290 nan 0.000 0.497 689 A N -0.547 122.298 122.820 0.041 0.000 1.940 689 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 689 A C 2.445 180.064 177.584 0.059 0.000 1.176 689 A CA 2.570 54.632 52.037 0.041 0.000 0.631 689 A CB -0.967 18.030 19.000 -0.005 0.000 0.814 689 A HN 0.585 nan 8.150 nan 0.000 0.446 690 T N -0.406 114.187 114.554 0.064 0.000 2.674 690 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 690 T C 1.966 176.864 174.700 0.331 0.000 1.039 690 T CA 1.637 63.811 62.100 0.123 0.000 1.150 690 T CB -0.280 68.644 68.868 0.094 0.000 0.864 690 T HN 0.512 nan 8.240 nan 0.000 0.427 691 M N 0.880 120.674 119.600 0.324 0.000 2.067 691 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 691 M C 2.323 178.792 176.300 0.281 0.000 1.069 691 M CA 1.671 57.222 55.300 0.417 0.000 1.117 691 M CB -0.751 32.056 32.600 0.345 0.000 1.334 691 M HN 0.196 nan 8.290 nan 0.000 0.407 692 T N 1.045 115.686 114.554 0.145 0.000 2.714 692 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 692 T C 1.299 175.989 174.700 -0.017 0.000 1.036 692 T CA 2.080 64.200 62.100 0.032 0.000 1.148 692 T CB -0.696 68.213 68.868 0.068 0.000 0.856 692 T HN 0.528 nan 8.240 nan 0.000 0.462 693 F N 1.093 120.964 119.950 -0.131 0.000 2.095 693 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 693 F C 1.684 177.285 175.800 -0.332 0.000 1.104 693 F CA 1.164 58.990 58.000 -0.289 0.000 1.232 693 F CB -0.605 38.112 39.000 -0.471 0.000 0.987 693 F HN 0.148 nan 8.300 nan 0.000 0.475 694 F N 0.689 120.513 119.950 -0.210 0.000 2.234 694 F HA -0.069 4.458 4.527 0.000 0.000 0.299 694 F C 2.393 177.852 175.800 -0.568 0.000 1.087 694 F CA 1.494 59.343 58.000 -0.252 0.000 1.340 694 F CB -0.897 38.224 39.000 0.202 0.000 1.031 694 F HN -0.067 nan 8.300 nan 0.000 0.500 695 K N 0.851 120.829 120.400 -0.704 0.000 2.032 695 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 695 K C 1.834 178.012 176.600 -0.704 0.000 1.048 695 K CA 1.574 57.098 56.287 -1.273 0.000 0.927 695 K CB -0.027 31.933 32.500 -0.900 0.000 0.712 695 K HN 0.001 nan 8.250 nan 0.000 0.441 696 K N 0.239 120.366 120.400 -0.454 0.000 2.242 696 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 696 K C 0.663 177.076 176.600 -0.311 0.000 1.050 696 K CA 0.221 56.325 56.287 -0.305 0.000 0.981 696 K CB 0.165 32.546 32.500 -0.198 0.000 0.795 696 K HN 0.104 nan 8.250 nan 0.000 0.477 697 S N 2.473 117.897 115.700 -0.461 0.000 2.563 697 S HA -0.055 4.415 4.470 -0.000 0.000 0.294 697 S C 0.603 175.086 174.600 -0.196 0.000 1.279 697 S CA 0.034 57.978 58.200 -0.427 0.000 1.069 697 S CB 0.249 63.005 63.200 -0.739 0.000 0.828 697 S HN 0.337 nan 8.310 nan 0.000 0.497 698 K N 4.844 125.170 120.400 -0.122 0.000 2.726 698 K HA 0.313 4.633 4.320 -0.000 0.000 0.209 698 K C -0.292 176.286 176.600 -0.035 0.000 1.082 698 K CA -0.613 55.639 56.287 -0.059 0.000 1.081 698 K CB 0.097 32.565 32.500 -0.053 0.000 0.830 698 K HN 0.397 nan 8.250 nan 0.000 0.470 699 I N 2.637 123.193 120.570 -0.023 0.000 2.474 699 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 699 I C 1.873 177.948 176.117 -0.069 0.000 1.048 699 I CA 0.053 61.331 61.300 -0.036 0.000 1.383 699 I CB 1.210 39.210 38.000 0.000 0.000 1.412 699 I HN 0.364 nan 8.210 nan 0.000 0.531 700 S N 3.996 119.644 115.700 -0.086 0.000 2.359 700 S HA -0.231 4.238 4.470 -0.000 0.000 0.223 700 S C 1.649 176.193 174.600 -0.093 0.000 1.039 700 S CA 2.072 60.232 58.200 -0.067 0.000 1.042 700 S CB -0.805 62.356 63.200 -0.065 0.000 0.915 700 S HN 0.761 nan 8.310 nan 0.000 0.439 701 T N 1.134 115.543 114.554 -0.241 0.000 2.746 701 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 701 T C 1.423 176.041 174.700 -0.137 0.000 1.039 701 T CA 1.750 63.673 62.100 -0.295 0.000 1.142 701 T CB -0.551 67.992 68.868 -0.542 0.000 0.866 701 T HN 0.615 nan 8.240 nan 0.000 0.444 702 Y N 0.849 121.236 120.300 0.145 0.000 2.517 702 Y HA 0.204 4.754 4.550 -0.000 0.000 0.281 702 Y C 2.127 178.204 175.900 0.295 0.000 1.125 702 Y CA -0.638 57.636 58.100 0.289 0.000 1.283 702 Y CB -0.496 38.027 38.460 0.105 0.000 1.042 702 Y HN 0.187 nan 8.280 nan 0.000 0.547 703 D N 0.410 120.959 120.400 0.249 0.000 2.183 703 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 703 D C 2.109 178.577 176.300 0.279 0.000 0.962 703 D CA 0.838 54.990 54.000 0.252 0.000 0.849 703 D CB 0.203 41.083 40.800 0.132 0.000 0.978 703 D HN 0.074 nan 8.370 nan 0.000 0.488 704 K N 0.024 120.535 120.400 0.186 0.000 2.032 704 K HA -0.084 4.235 4.320 -0.000 0.000 0.209 704 K C 2.089 178.825 176.600 0.228 0.000 1.048 704 K CA 1.390 57.774 56.287 0.161 0.000 0.927 704 K CB -0.289 32.262 32.500 0.086 0.000 0.712 704 K HN 0.155 nan 8.250 nan 0.000 0.441 705 M N -0.630 119.133 119.600 0.272 0.000 2.175 705 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 705 M C 2.067 178.565 176.300 0.329 0.000 1.063 705 M CA 1.545 57.025 55.300 0.300 0.000 1.119 705 M CB -0.475 32.222 32.600 0.161 0.000 1.377 705 M HN 0.427 nan 8.290 nan 0.000 0.415 706 W N 1.471 122.876 121.300 0.175 0.000 2.358 706 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 706 W C 2.119 178.712 176.519 0.123 0.000 1.208 706 W CA 1.612 59.046 57.345 0.149 0.000 1.274 706 W CB -0.281 29.297 29.460 0.198 0.000 1.138 706 W HN 0.213 nan 8.180 nan 0.000 0.515 707 A N 1.005 123.794 122.820 -0.052 0.000 1.892 707 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 707 A C 1.931 179.410 177.584 -0.175 0.000 1.188 707 A CA 1.896 53.820 52.037 -0.188 0.000 0.631 707 A CB -1.706 17.303 19.000 0.015 0.000 0.822 707 A HN 0.489 nan 8.150 nan 0.000 0.447 708 F N 1.414 121.278 119.950 -0.143 0.000 2.043 708 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 708 F C 2.506 178.153 175.800 -0.255 0.000 1.121 708 F CA 2.646 60.545 58.000 -0.168 0.000 1.199 708 F CB -0.334 38.595 39.000 -0.119 0.000 0.968 708 F HN 0.353 nan 8.300 nan 0.000 0.478 709 M N -1.489 118.024 119.600 -0.145 0.000 2.319 709 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 709 M C 2.299 178.355 176.300 -0.406 0.000 1.068 709 M CA 1.763 56.902 55.300 -0.269 0.000 1.118 709 M CB -1.028 31.571 32.600 -0.002 0.000 1.395 709 M HN 0.198 nan 8.290 nan 0.000 0.435 710 S N 1.623 116.945 115.700 -0.630 0.000 2.356 710 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 710 S C 2.173 176.506 174.600 -0.446 0.000 1.032 710 S CA 2.100 59.856 58.200 -0.740 0.000 1.005 710 S CB -0.393 62.076 63.200 -1.218 0.000 0.867 710 S HN 0.786 nan 8.310 nan 0.000 0.449 711 S N 0.815 116.265 115.700 -0.415 0.000 2.419 711 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 711 S C 1.253 175.661 174.600 -0.320 0.000 1.016 711 S CA 0.572 58.581 58.200 -0.318 0.000 0.974 711 S CB -0.329 62.700 63.200 -0.285 0.000 0.786 711 S HN 0.537 nan 8.310 nan 0.000 0.492 712 R N 1.118 121.371 120.500 -0.411 0.000 2.791 712 R HA 0.339 4.679 4.340 -0.000 0.000 0.357 712 R C 1.660 177.812 176.300 -0.247 0.000 1.173 712 R CA -0.246 55.639 56.100 -0.360 0.000 1.060 712 R CB 0.189 30.162 30.300 -0.546 0.000 1.406 712 R HN 0.558 nan 8.270 nan 0.000 0.580 713 R N -0.068 120.312 120.500 -0.200 0.000 2.091 713 R HA -0.223 4.116 4.340 -0.000 0.000 0.238 713 R C 1.533 177.792 176.300 -0.067 0.000 1.136 713 R CA 1.492 57.519 56.100 -0.122 0.000 0.959 713 R CB -0.174 30.066 30.300 -0.101 0.000 0.856 713 R HN 0.208 nan 8.270 nan 0.000 0.437 714 Q N 0.937 120.693 119.800 -0.073 0.000 2.311 714 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 714 Q C 1.866 177.836 176.000 -0.049 0.000 0.954 714 Q CA 1.420 57.194 55.803 -0.048 0.000 0.885 714 Q CB 0.394 29.104 28.738 -0.047 0.000 0.963 714 Q HN 0.583 nan 8.270 nan 0.000 0.471 715 S N -2.324 113.336 115.700 -0.067 0.000 2.492 715 S HA 0.078 4.548 4.470 -0.000 0.000 0.218 715 S C 1.535 176.116 174.600 -0.033 0.000 1.016 715 S CA 0.194 58.359 58.200 -0.059 0.000 0.916 715 S CB 0.581 63.739 63.200 -0.070 0.000 0.791 715 S HN 0.162 nan 8.310 nan 0.000 0.513 716 V N 0.822 120.731 119.914 -0.009 0.000 3.307 716 V HA 0.443 4.563 4.120 -0.000 0.000 0.244 716 V C 0.434 176.642 176.094 0.190 0.000 1.196 716 V CA 0.119 62.488 62.300 0.116 0.000 1.132 716 V CB 0.167 32.019 31.823 0.048 0.000 0.875 716 V HN 0.406 nan 8.190 nan 0.000 0.468 717 L N 0.505 121.792 121.223 0.107 0.000 2.331 717 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 717 L C -0.175 176.754 176.870 0.099 0.000 1.106 717 L CA 0.187 55.116 54.840 0.149 0.000 0.824 717 L CB 1.457 43.589 42.059 0.121 0.000 1.142 717 L HN -0.025 nan 8.230 nan 0.000 0.443 718 V N 3.529 123.523 119.914 0.133 0.000 3.093 718 V HA 0.265 4.385 4.120 -0.000 0.000 0.320 718 V C 0.743 176.887 176.094 0.083 0.000 1.093 718 V CA -0.428 61.896 62.300 0.041 0.000 1.016 718 V CB 2.205 33.985 31.823 -0.071 0.000 1.096 718 V HN 0.791 nan 8.190 nan 0.000 0.452 719 K N 0.550 120.979 120.400 0.049 0.000 2.354 719 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 719 K C 0.052 176.712 176.600 0.101 0.000 1.045 719 K CA 0.573 56.905 56.287 0.075 0.000 1.026 719 K CB 0.667 33.198 32.500 0.051 0.000 0.866 719 K HN 0.796 nan 8.250 nan 0.000 0.530 720 S N -1.546 114.212 115.700 0.097 0.000 2.611 720 S HA 0.251 4.721 4.470 -0.000 0.000 0.268 720 S C 0.023 174.715 174.600 0.153 0.000 1.156 720 S CA -0.953 57.327 58.200 0.134 0.000 0.817 720 S CB 0.960 64.228 63.200 0.113 0.000 1.122 720 S HN -0.147 nan 8.310 nan 0.000 0.466 721 N N 1.056 119.893 118.700 0.228 0.000 2.069 721 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 721 N C 1.355 176.972 175.510 0.179 0.000 1.031 721 N CA 2.035 55.280 53.050 0.326 0.000 0.852 721 N CB -0.661 38.022 38.487 0.327 0.000 1.018 721 N HN 0.747 nan 8.380 nan 0.000 0.423 722 E N 0.865 121.140 120.200 0.125 0.000 2.085 722 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 722 E C 1.841 178.438 176.600 -0.006 0.000 0.994 722 E CA 0.924 57.370 56.400 0.077 0.000 0.801 722 E CB -0.161 29.585 29.700 0.076 0.000 0.743 722 E HN 0.462 nan 8.360 nan 0.000 0.453 723 E N -0.257 119.918 120.200 -0.042 0.000 2.085 723 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 723 E C 2.140 178.579 176.600 -0.269 0.000 0.994 723 E CA 1.121 57.451 56.400 -0.117 0.000 0.801 723 E CB -0.268 29.378 29.700 -0.089 0.000 0.743 723 E HN 0.353 nan 8.360 nan 0.000 0.453 724 G N 1.094 109.605 108.800 -0.481 0.000 2.433 724 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 724 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 724 G C 1.570 176.172 174.900 -0.497 0.000 1.186 724 G CA 0.849 45.296 45.100 -1.088 0.000 0.779 724 G HN 0.188 nan 8.290 nan 0.000 0.543 725 I N 0.409 120.886 120.570 -0.156 0.000 2.118 725 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 725 I C 2.865 178.996 176.117 0.023 0.000 1.070 725 I CA 1.850 63.192 61.300 0.070 0.000 1.327 725 I CB -0.306 37.771 38.000 0.128 0.000 1.034 725 I HN 0.215 nan 8.210 nan 0.000 0.405 726 Q N 1.180 120.963 119.800 -0.029 0.000 2.096 726 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 726 Q C 2.158 178.122 176.000 -0.061 0.000 0.982 726 Q CA 1.873 57.655 55.803 -0.034 0.000 0.850 726 Q CB -0.268 28.440 28.738 -0.049 0.000 0.901 726 Q HN 0.257 nan 8.270 nan 0.000 0.422 727 R N -1.063 119.350 120.500 -0.146 0.000 2.189 727 R HA -0.001 4.339 4.340 -0.000 0.000 0.218 727 R C 1.665 177.926 176.300 -0.065 0.000 1.074 727 R CA 1.080 57.043 56.100 -0.228 0.000 0.991 727 R CB -0.230 29.737 30.300 -0.556 0.000 0.883 727 R HN 0.230 nan 8.270 nan 0.000 0.457 728 V N 0.282 120.255 119.914 0.100 0.000 2.346 728 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 728 V C 2.082 178.265 176.094 0.147 0.000 1.037 728 V CA 1.481 63.943 62.300 0.271 0.000 1.029 728 V CB -0.301 31.719 31.823 0.329 0.000 0.663 728 V HN 0.276 nan 8.190 nan 0.000 0.454 729 L N -0.257 121.013 121.223 0.079 0.000 2.201 729 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 729 L C 2.562 179.449 176.870 0.027 0.000 1.105 729 L CA 1.910 56.774 54.840 0.040 0.000 0.775 729 L CB -0.630 41.446 42.059 0.028 0.000 0.913 729 L HN 0.387 nan 8.230 nan 0.000 0.440 730 T N -1.695 112.871 114.554 0.021 0.000 2.983 730 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 730 T C 1.206 175.920 174.700 0.024 0.000 1.037 730 T CA 0.706 62.811 62.100 0.008 0.000 1.142 730 T CB 0.120 68.977 68.868 -0.018 0.000 0.876 730 T HN 0.468 nan 8.240 nan 0.000 0.455 731 S N -0.054 115.673 115.700 0.045 0.000 2.721 731 S HA 0.532 5.001 4.470 -0.000 0.000 0.296 731 S C -0.806 173.890 174.600 0.160 0.000 1.093 731 S CA -0.712 57.536 58.200 0.080 0.000 0.959 731 S CB 0.960 64.192 63.200 0.054 0.000 1.301 731 S HN 0.180 nan 8.310 nan 0.000 0.550 732 D N 0.235 120.759 120.400 0.206 0.000 2.493 732 D HA 0.449 5.089 4.640 -0.000 0.000 0.235 732 D C -1.726 174.801 176.300 0.378 0.000 1.117 732 D CA -0.219 53.957 54.000 0.293 0.000 0.930 732 D CB -0.035 40.899 40.800 0.224 0.000 1.010 732 D HN 0.484 nan 8.370 nan 0.000 0.514 733 Y N 1.749 122.226 120.300 0.296 0.000 2.433 733 Y HA 0.597 5.148 4.550 0.001 0.000 0.337 733 Y C -1.454 174.620 175.900 0.289 0.000 1.026 733 Y CA -1.131 57.103 58.100 0.223 0.000 1.037 733 Y CB 1.645 40.203 38.460 0.164 0.000 1.245 733 Y HN 0.270 nan 8.280 nan 0.000 0.443 734 A N 6.099 128.776 122.820 -0.238 0.000 2.260 734 A HA 0.538 4.858 4.320 -0.000 0.000 0.314 734 A C -1.814 175.616 177.584 -0.257 0.000 1.257 734 A CA -0.398 51.536 52.037 -0.172 0.000 0.871 734 A CB 0.005 18.827 19.000 -0.295 0.000 1.166 734 A HN 0.598 nan 8.150 nan 0.000 0.522 735 F N 3.702 123.604 119.950 -0.080 0.000 2.405 735 F HA 0.489 5.016 4.527 0.001 0.000 0.355 735 F C -0.370 175.473 175.800 0.071 0.000 1.121 735 F CA -1.492 56.544 58.000 0.059 0.000 1.112 735 F CB 0.896 40.085 39.000 0.314 0.000 1.126 735 F HN 0.437 nan 8.300 nan 0.000 0.481 736 L N 8.277 129.406 121.223 -0.157 0.000 2.363 736 L HA 0.312 4.652 4.340 -0.000 0.000 0.286 736 L C 0.031 176.563 176.870 -0.563 0.000 1.106 736 L CA 0.117 54.821 54.840 -0.226 0.000 0.859 736 L CB 0.125 42.195 42.059 0.018 0.000 1.223 736 L HN 0.701 nan 8.230 nan 0.000 0.446 737 M N 1.939 121.230 119.600 -0.515 0.000 2.644 737 M HA 0.421 4.900 4.480 -0.000 0.000 0.304 737 M C -0.804 175.383 176.300 -0.189 0.000 1.215 737 M CA -0.616 54.388 55.300 -0.494 0.000 0.871 737 M CB 2.394 34.672 32.600 -0.538 0.000 1.740 737 M HN 0.319 nan 8.290 nan 0.000 0.464 738 E N 1.296 121.438 120.200 -0.096 0.000 2.299 738 E HA 0.058 4.407 4.350 -0.000 0.000 0.272 738 E C 0.939 177.534 176.600 -0.007 0.000 1.043 738 E CA 0.225 56.592 56.400 -0.056 0.000 0.895 738 E CB 0.787 30.495 29.700 0.014 0.000 1.011 738 E HN 0.799 nan 8.360 nan 0.000 0.432 739 S N 2.227 117.887 115.700 -0.067 0.000 2.381 739 S HA -0.348 4.122 4.470 -0.000 0.000 0.230 739 S C 2.033 176.639 174.600 0.010 0.000 1.052 739 S CA 2.089 60.263 58.200 -0.043 0.000 1.068 739 S CB -0.628 62.511 63.200 -0.101 0.000 0.918 739 S HN 0.641 nan 8.310 nan 0.000 0.448 740 T N 1.466 116.013 114.554 -0.011 0.000 2.653 740 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 740 T C 1.815 176.704 174.700 0.315 0.000 1.035 740 T CA 2.410 64.519 62.100 0.014 0.000 1.154 740 T CB -1.153 67.762 68.868 0.078 0.000 0.862 740 T HN 0.715 nan 8.240 nan 0.000 0.441 741 T N 1.337 116.141 114.554 0.418 0.000 2.985 741 T HA 0.200 4.550 4.350 -0.000 0.000 0.266 741 T C 1.896 176.863 174.700 0.445 0.000 1.076 741 T CA 0.635 63.052 62.100 0.527 0.000 1.135 741 T CB -0.162 68.964 68.868 0.430 0.000 0.890 741 T HN 0.360 nan 8.240 nan 0.000 0.480 742 I N 1.241 121.983 120.570 0.286 0.000 2.127 742 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 742 I C 2.752 179.019 176.117 0.250 0.000 1.075 742 I CA 1.433 62.868 61.300 0.226 0.000 1.334 742 I CB -0.318 37.758 38.000 0.127 0.000 1.040 742 I HN 0.272 nan 8.210 nan 0.000 0.405 743 E N 0.305 120.647 120.200 0.235 0.000 2.187 743 E HA -0.296 4.053 4.350 -0.000 0.000 0.199 743 E C 2.042 178.881 176.600 0.397 0.000 1.004 743 E CA 1.543 58.081 56.400 0.229 0.000 0.813 743 E CB -0.074 29.696 29.700 0.117 0.000 0.736 743 E HN 0.432 nan 8.360 nan 0.000 0.468 744 F N -0.108 120.107 119.950 0.441 0.000 2.098 744 F HA -0.112 4.414 4.527 -0.001 0.000 0.294 744 F C 2.110 178.022 175.800 0.187 0.000 1.107 744 F CA 1.184 59.419 58.000 0.392 0.000 1.234 744 F CB -0.551 38.581 39.000 0.220 0.000 1.002 744 F HN -0.114 nan 8.300 nan 0.000 0.472 745 V N -0.655 119.349 119.914 0.149 0.000 2.667 745 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 745 V C 2.161 178.248 176.094 -0.012 0.000 1.065 745 V CA 2.476 64.773 62.300 -0.004 0.000 1.083 745 V CB -0.567 31.365 31.823 0.181 0.000 0.692 745 V HN 0.530 nan 8.190 nan 0.000 0.468 746 T N -0.254 114.335 114.554 0.058 0.000 2.746 746 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 746 T C 1.601 176.304 174.700 0.005 0.000 1.039 746 T CA 1.680 63.808 62.100 0.047 0.000 1.142 746 T CB -0.177 68.738 68.868 0.078 0.000 0.866 746 T HN 0.573 nan 8.240 nan 0.000 0.444 747 Q N -0.316 119.476 119.800 -0.014 0.000 2.322 747 Q HA 0.210 4.550 4.340 -0.000 0.000 0.203 747 Q C 1.857 177.797 176.000 -0.100 0.000 0.923 747 Q CA 0.220 56.004 55.803 -0.032 0.000 0.949 747 Q CB 0.323 29.067 28.738 0.010 0.000 1.039 747 Q HN 0.238 nan 8.270 nan 0.000 0.496 748 R N -0.830 119.584 120.500 -0.144 0.000 2.492 748 R HA 0.119 4.458 4.340 -0.000 0.000 0.219 748 R C -0.307 175.936 176.300 -0.095 0.000 0.886 748 R CA 0.124 56.117 56.100 -0.177 0.000 1.003 748 R CB 0.823 30.909 30.300 -0.357 0.000 1.345 748 R HN -0.052 nan 8.270 nan 0.000 0.631 749 N N -0.595 118.068 118.700 -0.061 0.000 2.399 749 N HA 0.148 4.888 4.740 -0.000 0.000 0.284 749 N C -0.665 174.839 175.510 -0.011 0.000 1.025 749 N CA -0.459 52.576 53.050 -0.025 0.000 0.885 749 N CB 1.695 40.179 38.487 -0.005 0.000 1.339 749 N HN 0.054 nan 8.380 nan 0.000 0.487 750 c N 2.036 120.630 118.600 -0.010 0.000 2.626 750 c HA 0.142 4.712 4.570 -0.000 0.000 0.266 750 c C 1.139 175.226 174.090 -0.005 0.000 1.317 750 c CA 0.022 56.347 56.329 -0.006 0.000 1.716 750 c CB -1.467 41.038 42.510 -0.008 0.000 1.819 750 c HN 0.714 nan 8.230 nan 0.000 0.578 751 N N -0.140 118.557 118.700 -0.005 0.000 2.203 751 N HA 0.198 4.938 4.740 -0.000 0.000 0.207 751 N C -0.283 175.219 175.510 -0.015 0.000 1.130 751 N CA 0.175 53.216 53.050 -0.015 0.000 0.861 751 N CB -0.174 38.300 38.487 -0.021 0.000 1.005 751 N HN 0.329 nan 8.380 nan 0.000 0.507 752 L N 0.297 121.526 121.223 0.011 0.000 2.317 752 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 752 L C -0.307 176.592 176.870 0.048 0.000 1.024 752 L CA -0.367 54.496 54.840 0.037 0.000 0.810 752 L CB 1.964 44.065 42.059 0.070 0.000 1.240 752 L HN -0.053 nan 8.230 nan 0.000 0.427 753 T N 1.299 115.893 114.554 0.067 0.000 2.906 753 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 753 T C -0.889 173.873 174.700 0.104 0.000 1.061 753 T CA -0.574 61.570 62.100 0.073 0.000 1.000 753 T CB 2.136 71.041 68.868 0.061 0.000 1.103 753 T HN 0.501 nan 8.240 nan 0.000 0.486 754 Q N 2.062 121.912 119.800 0.083 0.000 2.261 754 Q HA 0.542 4.882 4.340 -0.000 0.000 0.252 754 Q C -1.113 174.927 176.000 0.068 0.000 0.915 754 Q CA -0.383 55.465 55.803 0.075 0.000 0.915 754 Q CB 0.551 29.320 28.738 0.051 0.000 1.204 754 Q HN 0.566 nan 8.270 nan 0.000 0.421 755 I N 4.341 124.949 120.570 0.064 0.000 2.362 755 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 755 I C 0.550 176.675 176.117 0.014 0.000 0.994 755 I CA -0.085 61.243 61.300 0.048 0.000 1.158 755 I CB 1.205 39.240 38.000 0.058 0.000 1.315 755 I HN 1.003 nan 8.210 nan 0.000 0.451 756 G N 4.360 113.166 108.800 0.010 0.000 2.741 756 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.222 756 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.222 756 G C 0.062 174.956 174.900 -0.010 0.000 1.364 756 G CA -0.333 44.766 45.100 -0.002 0.000 0.866 756 G HN 0.927 nan 8.290 nan 0.000 0.555 757 G N -1.366 107.423 108.800 -0.018 0.000 2.882 757 G HA2 0.631 4.591 3.960 -0.000 0.000 0.164 757 G HA3 0.631 4.591 3.960 -0.000 0.000 0.164 757 G C 0.210 175.075 174.900 -0.059 0.000 1.429 757 G CA -0.624 44.455 45.100 -0.035 0.000 1.059 757 G HN 0.983 nan 8.290 nan 0.000 0.581 758 L N 1.072 122.245 121.223 -0.084 0.000 2.305 758 L HA 0.218 4.558 4.340 -0.000 0.000 0.281 758 L C 1.004 177.779 176.870 -0.159 0.000 1.085 758 L CA -0.839 53.919 54.840 -0.137 0.000 0.813 758 L CB 1.634 43.598 42.059 -0.159 0.000 1.157 758 L HN 0.268 nan 8.230 nan 0.000 0.436 759 I N 1.097 121.520 120.570 -0.244 0.000 3.059 759 I HA -0.012 4.158 4.170 -0.000 0.000 0.270 759 I C 0.684 176.477 176.117 -0.539 0.000 1.238 759 I CA 0.907 61.998 61.300 -0.349 0.000 1.478 759 I CB -1.411 36.335 38.000 -0.423 0.000 1.097 759 I HN 0.739 nan 8.210 nan 0.000 0.455 760 D N -1.495 118.589 120.400 -0.527 0.000 3.376 760 D HA 0.118 4.758 4.640 -0.000 0.000 0.344 760 D C -0.528 175.550 176.300 -0.370 0.000 1.428 760 D CA -0.465 53.215 54.000 -0.533 0.000 0.949 760 D CB 1.200 41.395 40.800 -1.009 0.000 1.451 760 D HN -0.228 nan 8.370 nan 0.000 0.578 761 S N -0.545 114.952 115.700 -0.339 0.000 2.279 761 S HA 0.470 4.940 4.470 -0.000 0.000 0.176 761 S C -0.954 173.484 174.600 -0.270 0.000 1.554 761 S CA -0.648 57.397 58.200 -0.258 0.000 1.242 761 S CB -0.387 62.705 63.200 -0.181 0.000 1.163 761 S HN 0.376 nan 8.310 nan 0.000 0.449 762 K N 1.284 121.493 120.400 -0.318 0.000 2.210 762 K HA 0.876 5.196 4.320 -0.000 0.000 0.236 762 K C 0.141 176.525 176.600 -0.361 0.000 1.016 762 K CA -0.657 55.431 56.287 -0.331 0.000 0.913 762 K CB 1.563 33.842 32.500 -0.368 0.000 1.141 762 K HN 0.552 nan 8.250 nan 0.000 0.462 763 G N 0.283 108.845 108.800 -0.397 0.000 2.742 763 G HA2 0.392 4.352 3.960 -0.000 0.000 0.296 763 G HA3 0.392 4.352 3.960 -0.000 0.000 0.296 763 G C -1.947 172.669 174.900 -0.473 0.000 1.436 763 G CA -0.564 44.260 45.100 -0.460 0.000 0.928 763 G HN 0.257 nan 8.290 nan 0.000 0.520 764 Y N 0.322 120.336 120.300 -0.477 0.000 2.316 764 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 764 Y C 0.968 176.345 175.900 -0.872 0.000 1.083 764 Y CA -0.684 57.046 58.100 -0.617 0.000 1.206 764 Y CB 1.930 39.995 38.460 -0.658 0.000 1.195 764 Y HN 0.698 nan 8.280 nan 0.000 0.497 765 G N 1.199 109.828 108.800 -0.286 0.000 2.563 765 G HA2 0.507 4.467 3.960 -0.000 0.000 0.302 765 G HA3 0.507 4.467 3.960 -0.000 0.000 0.302 765 G C -1.452 173.717 174.900 0.448 0.000 1.301 765 G CA -0.942 44.161 45.100 0.005 0.000 0.965 765 G HN 0.443 nan 8.290 nan 0.000 0.480 766 V N 1.013 121.236 119.914 0.516 0.000 2.557 766 V HA 0.341 4.461 4.120 -0.000 0.000 0.301 766 V C 1.491 177.708 176.094 0.205 0.000 1.026 766 V CA 0.668 63.179 62.300 0.351 0.000 1.137 766 V CB 0.589 32.537 31.823 0.208 0.000 0.917 766 V HN 0.911 nan 8.190 nan 0.000 0.484 767 G N 3.466 112.292 108.800 0.045 0.000 2.539 767 G HA2 0.521 4.480 3.960 -0.000 0.000 0.258 767 G HA3 0.521 4.480 3.960 -0.000 0.000 0.258 767 G C -0.286 174.472 174.900 -0.238 0.000 1.202 767 G CA -0.119 44.821 45.100 -0.268 0.000 0.851 767 G HN 0.721 nan 8.290 nan 0.000 0.556 768 T N 2.025 116.373 114.554 -0.343 0.000 3.291 768 T HA 0.449 4.799 4.350 -0.000 0.000 0.344 768 T C -2.844 171.679 174.700 -0.295 0.000 1.293 768 T CA -0.513 61.435 62.100 -0.252 0.000 1.108 768 T CB 2.273 71.037 68.868 -0.174 0.000 1.231 768 T HN 0.356 nan 8.240 nan 0.000 0.474 769 P HA 0.114 nan 4.420 nan 0.000 0.265 769 P C 0.055 177.218 177.300 -0.228 0.000 1.193 769 P CA -0.479 62.435 63.100 -0.310 0.000 0.765 769 P CB 0.261 31.629 31.700 -0.554 0.000 0.823 770 M N 3.319 122.819 119.600 -0.167 0.000 2.188 770 M HA 0.077 4.557 4.480 -0.000 0.000 0.373 770 M C 1.203 177.441 176.300 -0.102 0.000 1.192 770 M CA 1.624 56.847 55.300 -0.127 0.000 0.854 770 M CB -1.257 31.288 32.600 -0.091 0.000 1.821 770 M HN 0.717 nan 8.290 nan 0.000 0.488 771 G N 4.146 112.888 108.800 -0.096 0.000 2.393 771 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.299 771 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.299 771 G C 0.109 174.941 174.900 -0.114 0.000 0.990 771 G CA 0.537 45.587 45.100 -0.083 0.000 1.118 771 G HN 1.125 nan 8.290 nan 0.000 0.513 772 S N 0.373 115.982 115.700 -0.151 0.000 2.580 772 S HA 0.594 5.064 4.470 -0.000 0.000 0.274 772 S C 0.235 174.704 174.600 -0.218 0.000 1.329 772 S CA -0.638 57.418 58.200 -0.240 0.000 1.036 772 S CB 1.193 64.240 63.200 -0.256 0.000 0.919 772 S HN 0.250 nan 8.310 nan 0.000 0.515 773 P HA 0.020 nan 4.420 nan 0.000 0.236 773 P C 0.277 177.546 177.300 -0.052 0.000 1.177 773 P CA 0.753 63.736 63.100 -0.195 0.000 0.773 773 P CB -0.033 31.527 31.700 -0.233 0.000 0.878 774 Y N 1.175 121.444 120.300 -0.052 0.000 2.448 774 Y HA 0.039 4.588 4.550 -0.000 0.000 0.289 774 Y C 2.718 178.593 175.900 -0.041 0.000 1.114 774 Y CA 0.189 58.255 58.100 -0.056 0.000 1.235 774 Y CB -1.231 37.162 38.460 -0.112 0.000 1.045 774 Y HN -0.029 nan 8.280 nan 0.000 0.554 775 R N 0.860 121.409 120.500 0.083 0.000 2.066 775 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 775 R C 1.402 177.741 176.300 0.065 0.000 1.131 775 R CA 2.154 58.287 56.100 0.056 0.000 0.955 775 R CB -1.139 29.167 30.300 0.011 0.000 0.851 775 R HN 0.124 nan 8.270 nan 0.000 0.432 776 D N 0.968 121.399 120.400 0.052 0.000 2.172 776 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 776 D C 1.547 177.885 176.300 0.064 0.000 0.999 776 D CA 1.857 55.888 54.000 0.052 0.000 0.856 776 D CB -0.041 40.782 40.800 0.039 0.000 0.934 776 D HN 0.513 nan 8.370 nan 0.000 0.453 777 K N 0.442 120.890 120.400 0.079 0.000 2.057 777 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 777 K C 2.335 178.988 176.600 0.087 0.000 1.050 777 K CA 0.553 56.891 56.287 0.084 0.000 0.935 777 K CB 0.124 32.687 32.500 0.104 0.000 0.715 777 K HN 0.174 nan 8.250 nan 0.000 0.439 778 I N 1.634 122.260 120.570 0.094 0.000 2.163 778 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 778 I C 2.272 178.447 176.117 0.096 0.000 1.085 778 I CA 1.508 62.866 61.300 0.097 0.000 1.347 778 I CB -1.490 36.563 38.000 0.087 0.000 1.044 778 I HN 0.181 nan 8.210 nan 0.000 0.408 779 T N 1.618 116.228 114.554 0.093 0.000 2.665 779 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 779 T C 1.987 176.731 174.700 0.074 0.000 1.035 779 T CA 1.669 63.822 62.100 0.088 0.000 1.151 779 T CB -0.281 68.632 68.868 0.075 0.000 0.862 779 T HN 0.118 nan 8.240 nan 0.000 0.438 780 I N 1.233 121.841 120.570 0.063 0.000 2.179 780 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 780 I C 2.660 178.810 176.117 0.055 0.000 1.088 780 I CA 1.306 62.638 61.300 0.053 0.000 1.357 780 I CB -0.576 37.452 38.000 0.047 0.000 1.051 780 I HN 0.179 nan 8.210 nan 0.000 0.409 781 A N 0.066 122.922 122.820 0.060 0.000 1.978 781 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 781 A C 2.342 179.960 177.584 0.057 0.000 1.170 781 A CA 1.666 53.734 52.037 0.053 0.000 0.636 781 A CB -0.921 18.113 19.000 0.058 0.000 0.810 781 A HN 0.452 nan 8.150 nan 0.000 0.448 782 I N -0.856 119.761 120.570 0.079 0.000 2.286 782 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 782 I C 2.260 178.433 176.117 0.093 0.000 1.104 782 I CA 0.839 62.201 61.300 0.104 0.000 1.397 782 I CB -0.200 37.892 38.000 0.153 0.000 1.072 782 I HN 0.276 nan 8.210 nan 0.000 0.417 783 L N 0.097 121.365 121.223 0.075 0.000 2.093 783 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 783 L C 2.647 179.549 176.870 0.053 0.000 1.085 783 L CA 1.271 56.147 54.840 0.061 0.000 0.755 783 L CB -0.572 41.516 42.059 0.048 0.000 0.904 783 L HN 0.327 nan 8.230 nan 0.000 0.435 784 Q N 0.537 120.366 119.800 0.047 0.000 2.030 784 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 784 Q C 2.355 178.381 176.000 0.043 0.000 0.986 784 Q CA 1.833 57.659 55.803 0.039 0.000 0.843 784 Q CB -0.162 28.594 28.738 0.031 0.000 0.904 784 Q HN 0.487 nan 8.270 nan 0.000 0.420 785 L N 0.690 121.942 121.223 0.048 0.000 2.191 785 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 785 L C 2.813 179.729 176.870 0.076 0.000 1.103 785 L CA 0.899 55.770 54.840 0.052 0.000 0.769 785 L CB -0.467 41.618 42.059 0.044 0.000 0.908 785 L HN 0.347 nan 8.230 nan 0.000 0.438 786 Q N 0.494 120.344 119.800 0.084 0.000 1.994 786 Q HA -0.201 4.138 4.340 -0.000 0.000 0.198 786 Q C 2.003 178.045 176.000 0.069 0.000 0.976 786 Q CA 1.591 57.448 55.803 0.091 0.000 0.828 786 Q CB -0.072 28.717 28.738 0.086 0.000 0.894 786 Q HN 0.491 nan 8.270 nan 0.000 0.432 787 E N 0.494 120.725 120.200 0.052 0.000 2.055 787 E HA -0.270 4.080 4.350 -0.000 0.000 0.209 787 E C 1.972 178.597 176.600 0.042 0.000 1.036 787 E CA 1.730 58.153 56.400 0.039 0.000 0.849 787 E CB -0.142 29.577 29.700 0.032 0.000 0.767 787 E HN 0.397 nan 8.360 nan 0.000 0.461 788 E N -1.182 119.045 120.200 0.044 0.000 2.136 788 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 788 E C 1.032 177.668 176.600 0.061 0.000 1.019 788 E CA 1.230 57.657 56.400 0.045 0.000 0.819 788 E CB -0.156 29.568 29.700 0.041 0.000 0.739 788 E HN 0.503 nan 8.360 nan 0.000 0.458 789 G N 0.024 108.872 108.800 0.081 0.000 2.130 789 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 789 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 789 G C 0.707 175.684 174.900 0.128 0.000 0.999 789 G CA 0.608 45.781 45.100 0.121 0.000 0.686 789 G HN 0.232 nan 8.290 nan 0.000 0.515 790 K N 0.046 120.505 120.400 0.097 0.000 2.103 790 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 790 K C 2.596 179.267 176.600 0.119 0.000 1.052 790 K CA 1.492 57.828 56.287 0.082 0.000 0.945 790 K CB -0.269 32.260 32.500 0.049 0.000 0.722 790 K HN 0.481 nan 8.250 nan 0.000 0.443 791 L N -0.397 120.920 121.223 0.156 0.000 2.017 791 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 791 L C 2.463 179.509 176.870 0.294 0.000 1.073 791 L CA 1.849 56.834 54.840 0.240 0.000 0.745 791 L CB -0.837 41.373 42.059 0.250 0.000 0.894 791 L HN 0.382 nan 8.230 nan 0.000 0.432 792 H N -0.188 118.971 119.070 0.148 0.000 2.422 792 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 792 H C 2.197 177.609 175.328 0.139 0.000 1.098 792 H CA 1.612 57.732 56.048 0.120 0.000 1.315 792 H CB 0.145 29.950 29.762 0.071 0.000 1.382 792 H HN 0.073 nan 8.280 nan 0.000 0.523 793 M N -0.572 119.015 119.600 -0.021 0.000 2.200 793 M HA -0.092 4.387 4.480 -0.000 0.000 0.265 793 M C 2.274 178.602 176.300 0.046 0.000 1.066 793 M CA 1.250 56.511 55.300 -0.066 0.000 1.127 793 M CB -0.645 31.956 32.600 0.002 0.000 1.379 793 M HN 0.433 nan 8.290 nan 0.000 0.420 794 M N -0.364 119.346 119.600 0.185 0.000 2.099 794 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 794 M C 2.138 178.815 176.300 0.629 0.000 1.067 794 M CA 1.533 57.058 55.300 0.375 0.000 1.124 794 M CB -0.610 32.184 32.600 0.323 0.000 1.353 794 M HN 0.039 nan 8.290 nan 0.000 0.410 795 K N 0.980 121.728 120.400 0.581 0.000 2.074 795 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 795 K C 1.692 178.529 176.600 0.394 0.000 1.048 795 K CA 1.814 58.360 56.287 0.432 0.000 0.926 795 K CB -0.162 32.404 32.500 0.109 0.000 0.713 795 K HN 0.109 nan 8.250 nan 0.000 0.444 796 E N 0.414 120.697 120.200 0.138 0.000 2.150 796 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 796 E C 1.730 178.394 176.600 0.108 0.000 0.985 796 E CA 1.261 57.700 56.400 0.065 0.000 0.814 796 E CB -0.037 29.588 29.700 -0.125 0.000 0.752 796 E HN 0.380 nan 8.360 nan 0.000 0.466 797 K N -1.043 119.398 120.400 0.068 0.000 2.057 797 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 797 K C 1.339 177.782 176.600 -0.261 0.000 1.050 797 K CA 1.549 57.722 56.287 -0.189 0.000 0.935 797 K CB -0.195 32.074 32.500 -0.385 0.000 0.715 797 K HN 0.201 nan 8.250 nan 0.000 0.439 798 W N -0.832 120.591 121.300 0.206 0.000 2.942 798 W HA 0.140 4.800 4.660 -0.000 0.000 0.263 798 W C -0.380 176.048 176.519 -0.152 0.000 1.296 798 W CA -0.682 56.640 57.345 -0.039 0.000 1.504 798 W CB 0.314 29.654 29.460 -0.201 0.000 1.096 798 W HN 0.030 nan 8.180 nan 0.000 0.639 799 W N 1.993 123.466 121.300 0.289 0.000 2.374 799 W HA 0.584 5.244 4.660 0.000 0.000 0.302 799 W C -0.045 176.557 176.519 0.139 0.000 0.942 799 W CA -1.156 56.360 57.345 0.284 0.000 1.666 799 W CB 0.273 29.869 29.460 0.227 0.000 1.593 799 W HN -0.424 nan 8.180 nan 0.000 0.412 800 R N 1.318 121.951 120.500 0.222 0.000 3.958 800 R HA 0.325 4.665 4.340 -0.000 0.000 0.304 800 R C 0.219 176.539 176.300 0.034 0.000 1.016 800 R CA -0.147 56.019 56.100 0.110 0.000 1.222 800 R CB 0.188 30.543 30.300 0.093 0.000 1.304 800 R HN 0.596 nan 8.270 nan 0.000 0.462 801 G N 1.291 110.089 108.800 -0.004 0.000 2.882 801 G HA2 0.374 4.334 3.960 -0.000 0.000 0.164 801 G HA3 0.374 4.334 3.960 -0.000 0.000 0.164 801 G C -0.615 174.281 174.900 -0.007 0.000 1.429 801 G CA -0.221 44.865 45.100 -0.022 0.000 1.059 801 G HN 0.449 nan 8.290 nan 0.000 0.581 802 N N -0.877 117.816 118.700 -0.011 0.000 2.287 802 N HA 0.558 5.297 4.740 -0.000 0.000 0.289 802 N C 0.223 175.731 175.510 -0.003 0.000 1.066 802 N CA 0.689 53.737 53.050 -0.002 0.000 0.841 802 N CB 2.051 40.538 38.487 -0.001 0.000 1.599 802 N HN 1.253 nan 8.380 nan 0.000 0.476 803 G N 0.546 109.348 108.800 0.003 0.000 2.512 803 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.210 803 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.210 803 G C -0.578 174.325 174.900 0.004 0.000 1.295 803 G CA -0.402 44.700 45.100 0.003 0.000 0.934 803 G HN 1.188 nan 8.290 nan 0.000 0.554 804 c N 0.000 118.602 118.600 0.003 0.000 2.653 804 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 804 c CA 0.000 56.331 56.329 0.004 0.000 1.963 804 c CB 0.000 42.512 42.510 0.004 0.000 2.134 804 c HN 0.000 nan 8.230 nan 0.000 0.568