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_F DATA FIRST_RESID 423 DATA SEQUENCE NITDSLSNRS LIVTTILEEP YVLFKKSDKP LYGNDRFEGY CIDLLRELST DATA SEQUENCE ILGFTYEIRL VEDGKYGAQD DVNGQWNGMV RELIXXXXDL AVAPLAITYV DATA SEQUENCE REKXIDFSKP FMTLGISILY XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXIEY GAVEDGATMT FFXXXXXXXX XKMWAFMSSR RQSXLVKSNE DATA SEQUENCE EGIQRVLTSD YAFLMESTTI EFVTQRNCNL TQIGGLIDSK GYGVGTPMGS DATA SEQUENCE PYRDKITIAI LQLQEEGKLH MMKEKWWR 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 53.062 53.050 0.021 0.000 0.885 423 N CB 0.000 38.499 38.487 0.019 0.000 1.341 424 I N -2.134 118.454 120.570 0.030 0.000 4.765 424 I HA 0.285 4.454 4.170 -0.002 0.000 0.349 424 I C 0.293 176.437 176.117 0.044 0.000 1.278 424 I CA 0.020 61.343 61.300 0.039 0.000 1.331 424 I CB 0.144 38.170 38.000 0.042 0.000 1.570 424 I HN 0.227 nan 8.210 nan 0.000 0.538 425 T N 2.716 117.292 114.554 0.037 0.000 2.902 425 T HA 0.082 4.431 4.350 -0.002 0.000 0.301 425 T C 0.483 175.206 174.700 0.039 0.000 1.012 425 T CA 1.042 63.163 62.100 0.036 0.000 1.151 425 T CB 0.259 69.143 68.868 0.027 0.000 0.946 425 T HN 0.434 nan 8.240 nan 0.000 0.542 426 D N 0.998 121.425 120.400 0.045 0.000 2.808 426 D HA -0.245 4.394 4.640 -0.002 0.000 0.195 426 D C 1.592 177.931 176.300 0.065 0.000 1.057 426 D CA 1.773 55.804 54.000 0.051 0.000 1.026 426 D CB -1.353 39.470 40.800 0.038 0.000 1.115 426 D HN 0.705 nan 8.370 nan 0.000 0.421 427 S N -0.772 114.966 115.700 0.064 0.000 2.512 427 S HA -0.178 4.290 4.470 -0.002 0.000 0.253 427 S C 1.180 175.832 174.600 0.087 0.000 0.984 427 S CA 0.791 59.030 58.200 0.065 0.000 0.962 427 S CB 0.048 63.283 63.200 0.057 0.000 0.747 427 S HN 0.446 nan 8.310 nan 0.000 0.525 428 L N 1.594 122.884 121.223 0.111 0.000 3.291 428 L HA 0.423 4.762 4.340 -0.002 0.000 0.307 428 L C 0.201 177.163 176.870 0.155 0.000 1.303 428 L CA -0.009 54.917 54.840 0.144 0.000 0.949 428 L CB -0.093 42.059 42.059 0.154 0.000 1.375 428 L HN 0.271 nan 8.230 nan 0.000 0.596 429 S N 0.625 116.392 115.700 0.111 0.000 2.592 429 S HA -0.085 4.384 4.470 -0.002 0.000 0.247 429 S C 1.106 175.763 174.600 0.096 0.000 1.322 429 S CA 0.411 58.665 58.200 0.091 0.000 0.973 429 S CB -0.187 63.050 63.200 0.062 0.000 0.971 429 S HN 0.751 nan 8.310 nan 0.000 0.545 430 N N 0.546 119.291 118.700 0.075 0.000 2.649 430 N HA -0.275 4.464 4.740 -0.002 0.000 0.255 430 N C -0.606 174.957 175.510 0.088 0.000 0.991 430 N CA 0.627 53.720 53.050 0.071 0.000 0.814 430 N CB -0.860 37.661 38.487 0.056 0.000 0.960 430 N HN 0.230 nan 8.380 nan 0.000 0.551 431 R N -0.064 120.501 120.500 0.108 0.000 2.698 431 R HA 0.406 4.744 4.340 -0.002 0.000 0.275 431 R C -1.008 175.365 176.300 0.123 0.000 1.001 431 R CA -0.553 55.615 56.100 0.114 0.000 0.896 431 R CB 1.958 32.335 30.300 0.128 0.000 1.218 431 R HN 0.391 nan 8.270 nan 0.000 0.462 432 S N 2.104 117.863 115.700 0.099 0.000 2.605 432 S HA 0.624 5.093 4.470 -0.002 0.000 0.308 432 S C -0.740 173.908 174.600 0.080 0.000 1.113 432 S CA -0.800 57.470 58.200 0.117 0.000 1.049 432 S CB 1.138 64.395 63.200 0.095 0.000 1.001 432 S HN 0.250 nan 8.310 nan 0.000 0.480 433 L N 3.174 124.472 121.223 0.124 0.000 2.330 433 L HA 0.619 4.958 4.340 -0.002 0.000 0.271 433 L C -0.452 176.468 176.870 0.082 0.000 1.013 433 L CA -1.040 53.812 54.840 0.019 0.000 0.816 433 L CB 1.561 43.519 42.059 -0.169 0.000 1.287 433 L HN 0.706 nan 8.230 nan 0.000 0.435 434 I N 3.513 124.097 120.570 0.024 0.000 2.328 434 I HA 0.304 4.472 4.170 -0.002 0.000 0.287 434 I C -0.195 175.933 176.117 0.018 0.000 1.012 434 I CA -0.649 60.670 61.300 0.032 0.000 1.195 434 I CB 1.386 39.396 38.000 0.016 0.000 1.350 434 I HN 0.223 nan 8.210 nan 0.000 0.464 435 V N 3.519 123.462 119.914 0.048 0.000 2.370 435 V HA 0.599 4.717 4.120 -0.002 0.000 0.279 435 V C 0.580 176.656 176.094 -0.030 0.000 1.029 435 V CA -0.581 61.731 62.300 0.020 0.000 0.870 435 V CB 0.818 32.687 31.823 0.078 0.000 0.984 435 V HN 0.833 nan 8.190 nan 0.000 0.451 436 T N 1.432 115.955 114.554 -0.051 0.000 2.909 436 T HA 0.723 5.072 4.350 -0.002 0.000 0.286 436 T C -0.014 174.608 174.700 -0.129 0.000 1.002 436 T CA 0.026 62.073 62.100 -0.087 0.000 1.074 436 T CB 1.691 70.517 68.868 -0.070 0.000 0.984 436 T HN 1.194 nan 8.240 nan 0.000 0.495 437 T N 1.193 115.627 114.554 -0.201 0.000 2.731 437 T HA 0.648 4.997 4.350 -0.002 0.000 0.300 437 T C -1.781 172.727 174.700 -0.319 0.000 1.283 437 T CA -0.890 61.053 62.100 -0.262 0.000 1.005 437 T CB 1.551 70.231 68.868 -0.313 0.000 1.420 437 T HN 0.896 nan 8.240 nan 0.000 0.503 438 I N 1.174 121.526 120.570 -0.362 0.000 2.828 438 I HA 0.613 4.782 4.170 -0.002 0.000 0.302 438 I C -1.309 174.634 176.117 -0.290 0.000 1.101 438 I CA -1.460 59.621 61.300 -0.366 0.000 1.031 438 I CB 1.825 39.477 38.000 -0.580 0.000 1.231 438 I HN 0.675 nan 8.210 nan 0.000 0.427 439 L N 5.386 126.482 121.223 -0.211 0.000 2.361 439 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 439 L C -0.703 176.139 176.870 -0.048 0.000 1.113 439 L CA 0.345 55.099 54.840 -0.143 0.000 0.849 439 L CB 0.423 42.431 42.059 -0.085 0.000 1.155 439 L HN 0.490 nan 8.230 nan 0.000 0.452 440 E N 2.457 122.645 120.200 -0.019 0.000 2.531 440 E HA 0.135 4.484 4.350 -0.002 0.000 0.323 440 E C -1.137 175.520 176.600 0.096 0.000 0.908 440 E CA -0.434 56.014 56.400 0.080 0.000 0.792 440 E CB 1.101 30.871 29.700 0.116 0.000 1.360 440 E HN 0.487 nan 8.360 nan 0.000 0.394 441 E N 4.599 124.805 120.200 0.011 0.000 2.360 441 E HA 0.262 4.610 4.350 -0.002 0.000 0.269 441 E C -1.781 174.486 176.600 -0.554 0.000 1.022 441 E CA -1.751 54.505 56.400 -0.239 0.000 0.887 441 E CB 0.807 30.422 29.700 -0.140 0.000 0.990 441 E HN 0.221 nan 8.360 nan 0.000 0.426 442 P HA 0.128 nan 4.420 nan 0.000 0.263 442 P C -0.661 176.042 177.300 -0.995 0.000 1.821 442 P CA -0.012 62.424 63.100 -1.106 0.000 1.186 442 P CB -0.035 30.811 31.700 -1.423 0.000 1.623 443 Y N -0.534 119.481 120.300 -0.474 0.000 2.201 443 Y HA 0.082 4.631 4.550 -0.002 0.000 0.292 443 Y C 1.306 176.998 175.900 -0.348 0.000 1.119 443 Y CA 0.755 58.681 58.100 -0.289 0.000 1.127 443 Y CB -0.092 38.286 38.460 -0.136 0.000 1.019 443 Y HN -0.232 nan 8.280 nan 0.000 0.514 444 V N 1.663 121.489 119.914 -0.146 0.000 2.623 444 V HA 0.422 4.541 4.120 -0.002 0.000 0.304 444 V C -0.730 175.250 176.094 -0.190 0.000 1.054 444 V CA -1.034 61.130 62.300 -0.228 0.000 0.882 444 V CB 2.398 34.047 31.823 -0.291 0.000 1.002 444 V HN 0.042 nan 8.190 nan 0.000 0.424 445 L N 3.332 124.480 121.223 -0.124 0.000 2.409 445 L HA 0.606 4.945 4.340 -0.002 0.000 0.262 445 L C -1.136 175.810 176.870 0.127 0.000 0.992 445 L CA -0.645 54.186 54.840 -0.015 0.000 0.817 445 L CB 2.730 44.779 42.059 -0.018 0.000 1.350 445 L HN 0.455 nan 8.230 nan 0.000 0.411 446 F N 1.997 122.053 119.950 0.178 0.000 2.506 446 F HA 0.132 4.658 4.527 -0.002 0.000 0.371 446 F C 0.868 176.676 175.800 0.013 0.000 1.078 446 F CA -0.135 57.883 58.000 0.030 0.000 1.195 446 F CB 0.227 39.213 39.000 -0.023 0.000 1.099 446 F HN 0.199 nan 8.300 nan 0.000 0.548 447 K N 4.021 124.527 120.400 0.177 0.000 2.489 447 K HA 0.014 4.333 4.320 -0.002 0.000 0.278 447 K C 0.226 176.886 176.600 0.100 0.000 1.000 447 K CA -0.260 56.102 56.287 0.125 0.000 1.012 447 K CB 0.459 33.010 32.500 0.086 0.000 0.903 447 K HN 0.547 nan 8.250 nan 0.000 0.485 448 K N 0.775 121.230 120.400 0.091 0.000 2.382 448 K HA 0.220 4.539 4.320 -0.002 0.000 0.275 448 K C -0.199 176.424 176.600 0.039 0.000 1.009 448 K CA -0.420 55.903 56.287 0.059 0.000 0.970 448 K CB 1.218 33.755 32.500 0.061 0.000 0.934 448 K HN 0.421 nan 8.250 nan 0.000 0.479 449 S N 0.035 115.745 115.700 0.017 0.000 2.633 449 S HA 0.066 4.535 4.470 -0.002 0.000 0.271 449 S C -1.206 173.391 174.600 -0.005 0.000 1.112 449 S CA -0.780 57.425 58.200 0.007 0.000 0.828 449 S CB 1.377 64.579 63.200 0.004 0.000 1.086 449 S HN 0.851 nan 8.310 nan 0.000 0.461 450 D N 0.224 120.621 120.400 -0.004 0.000 2.449 450 D HA 0.290 4.929 4.640 -0.002 0.000 0.210 450 D C -0.488 175.805 176.300 -0.012 0.000 1.094 450 D CA 0.296 54.291 54.000 -0.008 0.000 0.846 450 D CB 0.451 41.248 40.800 -0.004 0.000 1.003 450 D HN 0.210 nan 8.370 nan 0.000 0.504 451 K N 1.312 121.706 120.400 -0.010 0.000 2.259 451 K HA 0.402 4.721 4.320 -0.002 0.000 0.249 451 K C -2.469 174.121 176.600 -0.016 0.000 0.942 451 K CA -1.790 54.490 56.287 -0.011 0.000 0.816 451 K CB 1.792 34.290 32.500 -0.005 0.000 1.155 451 K HN -0.129 nan 8.250 nan 0.000 0.428 452 P HA 0.075 nan 4.420 nan 0.000 0.267 452 P C -0.938 176.361 177.300 -0.002 0.000 1.205 452 P CA -0.004 63.084 63.100 -0.020 0.000 0.765 452 P CB 0.472 32.165 31.700 -0.012 0.000 0.828 453 L N 3.589 124.805 121.223 -0.012 0.000 2.334 453 L HA 0.466 4.805 4.340 -0.002 0.000 0.276 453 L C -0.014 176.873 176.870 0.028 0.000 1.014 453 L CA -1.083 53.762 54.840 0.009 0.000 0.815 453 L CB 1.348 43.396 42.059 -0.019 0.000 1.268 453 L HN 0.355 nan 8.230 nan 0.000 0.428 454 Y N 1.773 122.039 120.300 -0.056 0.000 2.420 454 Y HA 0.695 5.244 4.550 -0.002 0.000 0.334 454 Y C 0.767 176.633 175.900 -0.058 0.000 1.094 454 Y CA 0.430 58.497 58.100 -0.054 0.000 1.126 454 Y CB 1.646 40.082 38.460 -0.040 0.000 1.217 454 Y HN 0.773 nan 8.280 nan 0.000 0.462 455 G N 4.165 112.440 108.800 -0.875 0.000 2.552 455 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.265 455 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.265 455 G C 0.611 175.369 174.900 -0.237 0.000 1.234 455 G CA 0.390 45.126 45.100 -0.606 0.000 0.944 455 G HN 0.769 nan 8.290 nan 0.000 0.568 456 N N 0.937 119.538 118.700 -0.164 0.000 2.132 456 N HA -0.110 4.629 4.740 -0.002 0.000 0.191 456 N C 1.569 177.077 175.510 -0.004 0.000 1.015 456 N CA 1.522 54.524 53.050 -0.080 0.000 0.864 456 N CB -0.449 37.872 38.487 -0.275 0.000 1.006 456 N HN 0.581 nan 8.380 nan 0.000 0.430 457 D N 0.717 121.098 120.400 -0.032 0.000 2.389 457 D HA -0.084 4.555 4.640 -0.002 0.000 0.221 457 D C 1.660 177.930 176.300 -0.050 0.000 0.974 457 D CA 0.253 54.250 54.000 -0.005 0.000 0.923 457 D CB 0.035 40.849 40.800 0.022 0.000 0.892 457 D HN 0.288 nan 8.370 nan 0.000 0.518 458 R N -1.070 119.326 120.500 -0.173 0.000 2.096 458 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 458 R C 0.274 176.367 176.300 -0.344 0.000 1.127 458 R CA 0.709 56.585 56.100 -0.372 0.000 0.968 458 R CB 0.109 29.873 30.300 -0.894 0.000 0.861 458 R HN 0.053 nan 8.270 nan 0.000 0.440 459 F N 0.038 119.991 119.950 0.004 0.000 2.492 459 F HA 0.351 4.877 4.527 -0.002 0.000 0.327 459 F C 0.121 175.912 175.800 -0.014 0.000 1.079 459 F CA -0.872 57.097 58.000 -0.052 0.000 0.967 459 F CB 1.657 40.576 39.000 -0.135 0.000 1.169 459 F HN -0.222 nan 8.300 nan 0.000 0.472 460 E N 0.321 120.630 120.200 0.181 0.000 2.263 460 E HA 0.776 5.124 4.350 -0.002 0.000 0.264 460 E C -0.344 176.145 176.600 -0.184 0.000 0.923 460 E CA -0.868 55.597 56.400 0.108 0.000 0.802 460 E CB 2.358 32.168 29.700 0.183 0.000 1.228 460 E HN 0.862 nan 8.360 nan 0.000 0.417 461 G N 0.180 108.698 108.800 -0.470 0.000 2.347 461 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.477 461 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.477 461 G C -0.487 173.847 174.900 -0.942 0.000 1.349 461 G CA -0.350 43.948 45.100 -1.337 0.000 1.000 461 G HN 0.607 nan 8.290 nan 0.000 0.605 462 Y N 0.188 119.694 120.300 -1.324 0.000 2.069 462 Y HA -0.263 4.286 4.550 -0.002 0.000 0.278 462 Y C 3.103 178.927 175.900 -0.126 0.000 1.175 462 Y CA 3.455 61.308 58.100 -0.411 0.000 1.134 462 Y CB -0.588 37.796 38.460 -0.127 0.000 0.965 462 Y HN 0.659 nan 8.280 nan 0.000 0.498 463 C N -0.301 118.991 119.300 -0.015 0.000 2.419 463 C HA -0.108 4.350 4.460 -0.002 0.000 0.281 463 C C 2.602 177.492 174.990 -0.165 0.000 1.336 463 C CA 0.447 59.392 59.018 -0.121 0.000 1.770 463 C CB -1.649 26.068 27.740 -0.038 0.000 1.929 463 C HN 0.591 nan 8.230 nan 0.000 0.509 464 I N 3.019 123.515 120.570 -0.122 0.000 2.202 464 I HA -0.182 3.987 4.170 -0.002 0.000 0.242 464 I C 2.085 178.209 176.117 0.012 0.000 1.091 464 I CA 2.201 63.487 61.300 -0.022 0.000 1.368 464 I CB -0.607 37.405 38.000 0.020 0.000 1.058 464 I HN 0.414 nan 8.210 nan 0.000 0.410 465 D N -0.116 120.294 120.400 0.015 0.000 2.149 465 D HA -0.205 4.434 4.640 -0.002 0.000 0.201 465 D C 2.046 178.280 176.300 -0.111 0.000 0.972 465 D CA 0.567 54.577 54.000 0.016 0.000 0.835 465 D CB -0.550 40.322 40.800 0.120 0.000 0.966 465 D HN 0.188 nan 8.370 nan 0.000 0.476 466 L N 0.559 121.620 121.223 -0.270 0.000 2.013 466 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 466 L C 1.982 178.737 176.870 -0.191 0.000 1.073 466 L CA 1.638 56.291 54.840 -0.313 0.000 0.753 466 L CB -0.708 41.039 42.059 -0.520 0.000 0.890 466 L HN 0.192 nan 8.230 nan 0.000 0.432 467 L N -1.104 120.024 121.223 -0.158 0.000 2.017 467 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 467 L C 2.802 179.500 176.870 -0.287 0.000 1.073 467 L CA 1.440 56.177 54.840 -0.172 0.000 0.745 467 L CB -0.321 41.700 42.059 -0.063 0.000 0.894 467 L HN 0.273 nan 8.230 nan 0.000 0.432 468 R N -0.027 120.403 120.500 -0.117 0.000 2.094 468 R HA -0.243 4.096 4.340 -0.002 0.000 0.239 468 R C 2.156 178.374 176.300 -0.136 0.000 1.137 468 R CA 1.732 57.789 56.100 -0.073 0.000 0.943 468 R CB -0.151 30.166 30.300 0.028 0.000 0.850 468 R HN 0.177 nan 8.270 nan 0.000 0.433 469 E N 0.120 120.261 120.200 -0.099 0.000 2.023 469 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 469 E C 1.925 178.484 176.600 -0.068 0.000 1.003 469 E CA 1.528 57.884 56.400 -0.073 0.000 0.809 469 E CB -0.342 29.323 29.700 -0.059 0.000 0.755 469 E HN 0.301 nan 8.360 nan 0.000 0.449 470 L N 0.006 121.196 121.223 -0.057 0.000 2.043 470 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 470 L C 2.561 179.483 176.870 0.087 0.000 1.075 470 L CA 1.471 56.339 54.840 0.048 0.000 0.752 470 L CB -0.591 41.527 42.059 0.099 0.000 0.891 470 L HN 0.092 nan 8.230 nan 0.000 0.432 471 S N -0.963 114.580 115.700 -0.263 0.000 2.356 471 S HA -0.188 4.281 4.470 -0.002 0.000 0.223 471 S C 2.010 176.421 174.600 -0.316 0.000 1.032 471 S CA 1.868 59.607 58.200 -0.768 0.000 1.005 471 S CB -0.242 62.288 63.200 -1.117 0.000 0.867 471 S HN 0.491 nan 8.310 nan 0.000 0.449 472 T N 2.330 116.773 114.554 -0.185 0.000 2.597 472 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 472 T C 1.687 176.364 174.700 -0.039 0.000 1.053 472 T CA 1.879 63.926 62.100 -0.088 0.000 1.165 472 T CB -0.548 68.288 68.868 -0.054 0.000 0.863 472 T HN 0.275 nan 8.240 nan 0.000 0.427 473 I N 0.684 121.248 120.570 -0.010 0.000 2.113 473 I HA -0.073 4.096 4.170 -0.002 0.000 0.238 473 I C 2.204 178.354 176.117 0.056 0.000 1.070 473 I CA 1.386 62.702 61.300 0.026 0.000 1.332 473 I CB -0.447 37.575 38.000 0.037 0.000 1.044 473 I HN 0.151 nan 8.210 nan 0.000 0.402 474 L N -0.198 121.092 121.223 0.111 0.000 2.418 474 L HA 0.196 4.535 4.340 -0.002 0.000 0.218 474 L C 1.496 178.477 176.870 0.185 0.000 1.125 474 L CA 0.645 55.590 54.840 0.175 0.000 0.835 474 L CB -0.639 41.572 42.059 0.254 0.000 0.953 474 L HN 0.487 nan 8.230 nan 0.000 0.454 475 G N 0.764 109.621 108.800 0.096 0.000 2.221 475 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.265 475 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.265 475 G C 0.145 175.088 174.900 0.072 0.000 1.041 475 G CA 0.385 45.504 45.100 0.031 0.000 0.807 475 G HN 0.340 nan 8.290 nan 0.000 0.502 476 F N -0.253 119.678 119.950 -0.032 0.000 2.408 476 F HA 0.874 5.400 4.527 -0.002 0.000 0.325 476 F C 0.321 176.143 175.800 0.037 0.000 1.082 476 F CA -1.041 56.944 58.000 -0.024 0.000 1.032 476 F CB 1.279 40.222 39.000 -0.094 0.000 1.259 476 F HN 0.205 nan 8.300 nan 0.000 0.503 477 T N 1.911 116.552 114.554 0.145 0.000 2.859 477 T HA 0.644 4.993 4.350 -0.002 0.000 0.281 477 T C -1.414 173.511 174.700 0.375 0.000 1.005 477 T CA -0.347 61.848 62.100 0.157 0.000 1.025 477 T CB 0.587 69.513 68.868 0.097 0.000 0.977 477 T HN 0.777 nan 8.240 nan 0.000 0.458 478 Y N 0.568 120.889 120.300 0.034 0.000 2.562 478 Y HA 0.753 5.302 4.550 -0.002 0.000 0.345 478 Y C -0.894 175.039 175.900 0.055 0.000 1.045 478 Y CA -1.735 56.436 58.100 0.118 0.000 1.028 478 Y CB 1.117 39.726 38.460 0.249 0.000 1.297 478 Y HN 0.606 nan 8.280 nan 0.000 0.463 479 E N 3.017 123.241 120.200 0.039 0.000 2.165 479 E HA 0.473 4.822 4.350 -0.002 0.000 0.266 479 E C -1.156 175.435 176.600 -0.015 0.000 0.889 479 E CA -0.760 55.604 56.400 -0.061 0.000 0.756 479 E CB 2.023 31.714 29.700 -0.014 0.000 1.131 479 E HN 0.703 nan 8.360 nan 0.000 0.411 480 I N 3.745 124.286 120.570 -0.049 0.000 2.441 480 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 480 I C 0.289 176.404 176.117 -0.004 0.000 1.049 480 I CA 0.125 61.410 61.300 -0.025 0.000 1.381 480 I CB 0.486 38.453 38.000 -0.056 0.000 1.409 480 I HN 0.226 nan 8.210 nan 0.000 0.523 481 R N 6.345 126.812 120.500 -0.054 0.000 2.538 481 R HA 0.477 4.815 4.340 -0.002 0.000 0.292 481 R C -1.228 175.014 176.300 -0.096 0.000 1.008 481 R CA -1.086 54.998 56.100 -0.027 0.000 0.896 481 R CB 1.921 32.214 30.300 -0.011 0.000 1.187 481 R HN 0.484 nan 8.270 nan 0.000 0.440 482 L N 2.297 123.475 121.223 -0.075 0.000 2.490 482 L HA 0.045 4.384 4.340 -0.002 0.000 0.274 482 L C 0.826 177.647 176.870 -0.082 0.000 1.201 482 L CA 0.056 54.823 54.840 -0.121 0.000 0.869 482 L CB 0.800 42.834 42.059 -0.041 0.000 1.123 482 L HN 0.351 nan 8.230 nan 0.000 0.484 483 V N 4.913 124.757 119.914 -0.117 0.000 2.539 483 V HA -0.096 4.023 4.120 -0.002 0.000 0.300 483 V C 1.505 177.572 176.094 -0.045 0.000 1.019 483 V CA 0.331 62.580 62.300 -0.086 0.000 1.160 483 V CB 0.712 32.463 31.823 -0.120 0.000 0.901 483 V HN 0.905 nan 8.190 nan 0.000 0.481 484 E N 4.051 124.239 120.200 -0.021 0.000 2.058 484 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 484 E C 1.607 178.208 176.600 0.003 0.000 0.997 484 E CA 1.984 58.383 56.400 -0.001 0.000 0.801 484 E CB -0.032 29.671 29.700 0.005 0.000 0.746 484 E HN 1.086 nan 8.360 nan 0.000 0.450 485 D N -1.006 119.395 120.400 0.001 0.000 2.347 485 D HA -0.053 4.586 4.640 -0.002 0.000 0.215 485 D C 1.198 177.501 176.300 0.005 0.000 0.976 485 D CA 1.222 55.228 54.000 0.009 0.000 0.884 485 D CB -0.131 40.680 40.800 0.019 0.000 0.915 485 D HN 0.269 nan 8.370 nan 0.000 0.526 486 G N 0.450 109.239 108.800 -0.019 0.000 2.147 486 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 486 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 486 G C 0.101 174.983 174.900 -0.030 0.000 1.005 486 G CA 0.501 45.581 45.100 -0.033 0.000 0.713 486 G HN 0.521 nan 8.290 nan 0.000 0.515 487 K N -1.909 118.479 120.400 -0.021 0.000 2.400 487 K HA 0.601 4.920 4.320 -0.002 0.000 0.246 487 K C 0.630 177.234 176.600 0.006 0.000 0.995 487 K CA -1.095 55.214 56.287 0.037 0.000 0.840 487 K CB 1.193 33.754 32.500 0.101 0.000 1.293 487 K HN -0.045 nan 8.250 nan 0.000 0.445 488 Y N 0.318 120.646 120.300 0.046 0.000 2.114 488 Y HA 0.036 4.585 4.550 -0.002 0.000 0.284 488 Y C 1.240 177.204 175.900 0.108 0.000 1.119 488 Y CA 1.431 59.567 58.100 0.060 0.000 1.108 488 Y CB 0.376 38.870 38.460 0.057 0.000 0.995 488 Y HN 0.791 nan 8.280 nan 0.000 0.491 489 G N -0.717 108.267 108.800 0.306 0.000 2.496 489 G HA2 0.416 4.375 3.960 -0.002 0.000 0.220 489 G HA3 0.416 4.375 3.960 -0.002 0.000 0.220 489 G C -1.163 173.908 174.900 0.286 0.000 3.253 489 G CA -0.502 44.774 45.100 0.293 0.000 0.843 489 G HN 0.428 nan 8.290 nan 0.000 0.512 490 A N 1.201 124.079 122.820 0.097 0.000 2.269 490 A HA 0.915 5.234 4.320 -0.002 0.000 0.327 490 A C 0.186 177.495 177.584 -0.459 0.000 1.112 490 A CA -0.697 51.268 52.037 -0.119 0.000 0.865 490 A CB 0.853 19.811 19.000 -0.070 0.000 1.227 490 A HN 0.826 nan 8.150 nan 0.000 0.498 491 Q N 0.813 120.115 119.800 -0.829 0.000 2.296 491 Q HA 0.423 4.762 4.340 -0.002 0.000 0.257 491 Q C -0.761 174.957 176.000 -0.470 0.000 0.942 491 Q CA -0.443 54.727 55.803 -1.055 0.000 0.939 491 Q CB 0.722 28.720 28.738 -1.234 0.000 1.198 491 Q HN 0.645 nan 8.270 nan 0.000 0.429 492 D N 2.202 122.402 120.400 -0.332 0.000 2.450 492 D HA -0.084 4.555 4.640 -0.002 0.000 0.247 492 D C 0.197 176.415 176.300 -0.137 0.000 1.162 492 D CA -0.151 53.749 54.000 -0.166 0.000 0.879 492 D CB 0.798 41.537 40.800 -0.102 0.000 1.163 492 D HN 0.582 nan 8.370 nan 0.000 0.472 493 D N 3.245 123.591 120.400 -0.090 0.000 2.103 493 D HA -0.248 4.391 4.640 -0.002 0.000 0.190 493 D C 1.929 178.206 176.300 -0.039 0.000 0.997 493 D CA 1.058 55.025 54.000 -0.056 0.000 0.833 493 D CB -0.817 39.969 40.800 -0.023 0.000 0.961 493 D HN 0.332 nan 8.370 nan 0.000 0.447 494 V N 0.301 120.198 119.914 -0.029 0.000 2.220 494 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 494 V C 1.075 177.160 176.094 -0.016 0.000 1.049 494 V CA 2.125 64.416 62.300 -0.016 0.000 1.003 494 V CB -0.441 31.376 31.823 -0.010 0.000 0.634 494 V HN 0.228 nan 8.190 nan 0.000 0.444 495 N N -0.575 118.112 118.700 -0.021 0.000 2.416 495 N HA 0.231 4.970 4.740 -0.002 0.000 0.267 495 N C 0.683 176.184 175.510 -0.015 0.000 1.294 495 N CA 0.758 53.801 53.050 -0.012 0.000 0.891 495 N CB 0.531 39.018 38.487 0.001 0.000 1.238 495 N HN 0.557 nan 8.380 nan 0.000 0.508 496 G N 2.057 110.828 108.800 -0.048 0.000 2.395 496 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.300 496 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.300 496 G C -0.119 174.753 174.900 -0.048 0.000 0.998 496 G CA 0.360 45.416 45.100 -0.074 0.000 1.046 496 G HN 0.443 nan 8.290 nan 0.000 0.513 497 Q N -1.089 118.665 119.800 -0.076 0.000 2.309 497 Q HA 0.607 4.946 4.340 -0.002 0.000 0.264 497 Q C -0.327 175.637 176.000 -0.061 0.000 1.008 497 Q CA -1.075 54.742 55.803 0.023 0.000 0.853 497 Q CB 1.599 30.365 28.738 0.047 0.000 1.314 497 Q HN 0.315 nan 8.270 nan 0.000 0.448 498 W N 2.057 123.358 121.300 0.003 0.000 2.183 498 W HA 0.298 4.957 4.660 -0.001 0.000 0.348 498 W C 0.533 177.059 176.519 0.012 0.000 1.257 498 W CA 0.149 57.498 57.345 0.007 0.000 1.324 498 W CB 0.738 30.195 29.460 -0.004 0.000 1.144 498 W HN 0.843 nan 8.180 nan 0.000 0.622 499 N N -0.479 118.356 118.700 0.226 0.000 2.629 499 N HA 0.755 5.494 4.740 -0.002 0.000 0.279 499 N C 0.440 176.041 175.510 0.150 0.000 1.344 499 N CA -0.320 52.815 53.050 0.142 0.000 0.789 499 N CB 1.335 39.866 38.487 0.074 0.000 1.508 499 N HN 0.695 nan 8.380 nan 0.000 0.516 500 G N 0.409 109.263 108.800 0.091 0.000 2.611 500 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.301 500 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.301 500 G C 0.684 175.613 174.900 0.048 0.000 1.233 500 G CA 0.905 46.039 45.100 0.056 0.000 0.993 500 G HN 0.664 nan 8.290 nan 0.000 0.553 501 M N -0.471 119.146 119.600 0.029 0.000 2.296 501 M HA 0.045 4.523 4.480 -0.002 0.000 0.265 501 M C 2.653 178.978 176.300 0.041 0.000 1.064 501 M CA 1.413 56.721 55.300 0.013 0.000 1.109 501 M CB -0.214 32.379 32.600 -0.013 0.000 1.396 501 M HN 0.299 nan 8.290 nan 0.000 0.430 502 V N -0.313 119.668 119.914 0.111 0.000 2.759 502 V HA -0.185 3.934 4.120 -0.002 0.000 0.256 502 V C 2.497 178.613 176.094 0.038 0.000 1.080 502 V CA 1.429 63.786 62.300 0.096 0.000 1.101 502 V CB -0.575 31.456 31.823 0.347 0.000 0.698 502 V HN 0.408 nan 8.190 nan 0.000 0.477 503 R N -0.256 120.301 120.500 0.095 0.000 2.087 503 R HA -0.016 4.323 4.340 -0.002 0.000 0.216 503 R C 2.216 178.525 176.300 0.015 0.000 1.114 503 R CA 0.823 56.967 56.100 0.074 0.000 1.002 503 R CB -0.130 30.239 30.300 0.117 0.000 0.903 503 R HN 0.544 nan 8.270 nan 0.000 0.445 504 E N 1.640 121.846 120.200 0.011 0.000 2.108 504 E HA -0.275 4.074 4.350 -0.002 0.000 0.203 504 E C 2.025 178.610 176.600 -0.024 0.000 1.022 504 E CA 1.685 58.081 56.400 -0.006 0.000 0.823 504 E CB -0.611 29.081 29.700 -0.013 0.000 0.744 504 E HN 0.373 nan 8.360 nan 0.000 0.456 505 L N 1.937 123.134 121.223 -0.043 0.000 2.083 505 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 505 L C 1.462 178.288 176.870 -0.074 0.000 1.083 505 L CA 0.503 55.303 54.840 -0.065 0.000 0.752 505 L CB -0.562 41.436 42.059 -0.101 0.000 0.899 505 L HN 0.036 nan 8.230 nan 0.000 0.433 512 L N 0.922 122.109 121.223 -0.061 0.000 2.371 512 L HA 0.865 5.204 4.340 -0.002 0.000 0.262 512 L C -0.785 176.071 176.870 -0.024 0.000 1.006 512 L CA -1.254 53.556 54.840 -0.049 0.000 0.818 512 L CB 2.451 44.447 42.059 -0.104 0.000 1.354 512 L HN -0.003 nan 8.230 nan 0.000 0.415 513 A N 1.956 124.782 122.820 0.009 0.000 2.328 513 A HA 0.675 4.994 4.320 -0.002 0.000 0.318 513 A C -0.673 176.945 177.584 0.056 0.000 1.347 513 A CA -0.428 51.621 52.037 0.019 0.000 0.842 513 A CB 0.893 19.918 19.000 0.041 0.000 1.148 513 A HN 0.398 nan 8.150 nan 0.000 0.499 514 V N 2.471 122.384 119.914 -0.002 0.000 2.288 514 V HA 0.695 4.814 4.120 -0.002 0.000 0.266 514 V C 0.422 176.489 176.094 -0.045 0.000 1.048 514 V CA 0.622 62.913 62.300 -0.014 0.000 0.842 514 V CB 0.080 31.860 31.823 -0.072 0.000 1.064 514 V HN 1.243 nan 8.190 nan 0.000 0.472 515 A N 6.564 129.398 122.820 0.023 0.000 2.564 515 A HA 0.828 5.147 4.320 -0.002 0.000 0.291 515 A C -2.928 174.588 177.584 -0.113 0.000 1.102 515 A CA -1.120 50.885 52.037 -0.054 0.000 0.660 515 A CB 1.530 20.458 19.000 -0.119 0.000 1.283 515 A HN 0.402 nan 8.150 nan 0.000 0.430 516 P HA 0.093 nan 4.420 nan 0.000 0.237 516 P C -0.608 176.241 177.300 -0.752 0.000 1.701 516 P CA 0.263 62.597 63.100 -1.277 0.000 0.955 516 P CB -0.310 30.425 31.700 -1.609 0.000 1.937 517 L N 1.498 122.559 121.223 -0.270 0.000 2.261 517 L HA 0.417 4.756 4.340 -0.002 0.000 0.289 517 L C 0.204 177.120 176.870 0.077 0.000 1.059 517 L CA -0.513 54.374 54.840 0.078 0.000 0.816 517 L CB 0.785 42.996 42.059 0.255 0.000 1.191 517 L HN 0.074 nan 8.230 nan 0.000 0.431 518 A N 6.725 129.618 122.820 0.121 0.000 2.450 518 A HA 0.286 4.605 4.320 -0.002 0.000 0.255 518 A C 0.470 177.915 177.584 -0.232 0.000 1.096 518 A CA -0.497 51.574 52.037 0.057 0.000 0.778 518 A CB -0.192 18.838 19.000 0.050 0.000 1.031 518 A HN 0.747 nan 8.150 nan 0.000 0.494 519 I N 2.231 122.487 120.570 -0.522 0.000 2.483 519 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 519 I C 0.412 176.411 176.117 -0.195 0.000 1.112 519 I CA 0.034 60.859 61.300 -0.790 0.000 1.350 519 I CB -0.549 37.034 38.000 -0.696 0.000 1.419 519 I HN 0.579 nan 8.210 nan 0.000 0.523 520 T N 1.782 116.369 114.554 0.056 0.000 2.924 520 T HA 0.269 4.618 4.350 -0.002 0.000 0.291 520 T C 0.620 175.465 174.700 0.242 0.000 1.045 520 T CA -0.646 61.551 62.100 0.161 0.000 1.015 520 T CB 1.855 70.836 68.868 0.188 0.000 1.103 520 T HN 0.582 nan 8.240 nan 0.000 0.496 521 Y N 2.576 122.959 120.300 0.138 0.000 2.053 521 Y HA -0.166 4.382 4.550 -0.002 0.000 0.277 521 Y C 2.086 178.088 175.900 0.170 0.000 1.159 521 Y CA 2.298 60.476 58.100 0.130 0.000 1.125 521 Y CB -1.139 37.377 38.460 0.093 0.000 0.969 521 Y HN 0.463 nan 8.280 nan 0.000 0.492 522 V N 0.911 120.752 119.914 -0.121 0.000 2.287 522 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 522 V C 2.505 178.671 176.094 0.120 0.000 1.053 522 V CA 2.401 64.649 62.300 -0.086 0.000 1.027 522 V CB -0.953 30.994 31.823 0.206 0.000 0.646 522 V HN 0.317 nan 8.190 nan 0.000 0.447 523 R N -0.324 120.323 120.500 0.245 0.000 2.081 523 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 523 R C 2.468 178.683 176.300 -0.141 0.000 1.131 523 R CA 1.323 57.489 56.100 0.111 0.000 0.960 523 R CB -0.299 30.238 30.300 0.395 0.000 0.856 523 R HN 0.526 nan 8.270 nan 0.000 0.436 524 E N 0.965 121.183 120.200 0.030 0.000 2.209 524 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 524 E C 0.691 177.185 176.600 -0.176 0.000 0.993 524 E CA 0.806 57.192 56.400 -0.023 0.000 0.819 524 E CB 0.047 29.830 29.700 0.139 0.000 0.745 524 E HN 0.244 nan 8.360 nan 0.000 0.477 528 D N 3.427 123.600 120.400 -0.380 0.000 2.210 528 D HA 0.571 5.209 4.640 -0.002 0.000 0.249 528 D C -1.190 174.905 176.300 -0.342 0.000 1.062 528 D CA 0.470 54.310 54.000 -0.267 0.000 0.891 528 D CB 1.367 42.088 40.800 -0.132 0.000 1.186 528 D HN 0.317 nan 8.370 nan 0.000 0.432 529 F N 0.358 120.302 119.950 -0.010 0.000 2.538 529 F HA 0.268 4.793 4.527 -0.002 0.000 0.325 529 F C 1.125 176.941 175.800 0.028 0.000 1.066 529 F CA -0.971 57.038 58.000 0.016 0.000 0.946 529 F CB 1.349 40.360 39.000 0.017 0.000 1.199 529 F HN 0.142 nan 8.300 nan 0.000 0.473 530 S N 1.473 117.355 115.700 0.305 0.000 2.617 530 S HA 0.326 4.795 4.470 -0.002 0.000 0.259 530 S C -0.112 174.580 174.600 0.154 0.000 1.301 530 S CA -0.845 57.472 58.200 0.195 0.000 0.984 530 S CB 0.640 63.962 63.200 0.203 0.000 0.954 530 S HN 0.620 nan 8.310 nan 0.000 0.572 531 K N 1.127 121.589 120.400 0.103 0.000 2.355 531 K HA 0.285 4.604 4.320 -0.002 0.000 0.270 531 K C -2.481 174.133 176.600 0.025 0.000 1.003 531 K CA -1.790 54.526 56.287 0.049 0.000 0.957 531 K CB 0.032 32.559 32.500 0.045 0.000 0.939 531 K HN 0.416 nan 8.250 nan 0.000 0.482 532 P HA -0.086 nan 4.420 nan 0.000 0.265 532 P C -0.348 176.909 177.300 -0.072 0.000 1.187 532 P CA 0.343 63.320 63.100 -0.204 0.000 0.766 532 P CB 0.185 31.746 31.700 -0.232 0.000 0.820 533 F N 0.692 120.718 119.950 0.127 0.000 2.746 533 F HA 0.495 5.020 4.527 -0.002 0.000 0.297 533 F C 0.551 176.461 175.800 0.184 0.000 1.113 533 F CA -0.235 57.868 58.000 0.173 0.000 1.367 533 F CB -0.066 39.081 39.000 0.245 0.000 1.111 533 F HN 0.093 nan 8.300 nan 0.000 0.590 534 M N 0.381 119.912 119.600 -0.114 0.000 2.371 534 M HA 0.484 4.963 4.480 -0.002 0.000 0.287 534 M C -1.382 174.750 176.300 -0.281 0.000 1.149 534 M CA -0.174 55.086 55.300 -0.066 0.000 0.929 534 M CB 2.272 34.935 32.600 0.105 0.000 1.683 534 M HN -0.075 nan 8.290 nan 0.000 0.470 535 T N 5.161 119.580 114.554 -0.224 0.000 2.888 535 T HA 0.911 5.259 4.350 -0.002 0.000 0.284 535 T C -0.999 173.534 174.700 -0.279 0.000 1.017 535 T CA -0.525 61.416 62.100 -0.265 0.000 1.022 535 T CB 0.891 69.655 68.868 -0.173 0.000 1.013 535 T HN 0.673 nan 8.240 nan 0.000 0.465 536 L N 1.059 122.092 121.223 -0.317 0.000 2.786 536 L HA 1.085 5.424 4.340 -0.002 0.000 0.259 536 L C -0.406 176.318 176.870 -0.242 0.000 1.099 536 L CA -1.089 53.587 54.840 -0.274 0.000 0.995 536 L CB 1.264 43.109 42.059 -0.357 0.000 1.580 536 L HN 0.782 nan 8.230 nan 0.000 0.373 537 G N -0.139 108.541 108.800 -0.200 0.000 2.601 537 G HA2 0.514 4.473 3.960 -0.002 0.000 0.291 537 G HA3 0.514 4.473 3.960 -0.002 0.000 0.291 537 G C -1.266 173.541 174.900 -0.156 0.000 1.456 537 G CA -0.897 44.079 45.100 -0.206 0.000 0.804 537 G HN 0.632 nan 8.290 nan 0.000 0.499 538 I N 0.999 121.462 120.570 -0.178 0.000 2.710 538 I HA 0.383 4.552 4.170 -0.002 0.000 0.286 538 I C 0.759 176.848 176.117 -0.048 0.000 1.181 538 I CA 0.440 61.691 61.300 -0.082 0.000 1.430 538 I CB 0.702 38.694 38.000 -0.014 0.000 1.367 538 I HN 0.500 nan 8.210 nan 0.000 0.577 539 S N 5.645 121.332 115.700 -0.022 0.000 2.776 539 S HA 0.715 5.184 4.470 -0.002 0.000 0.292 539 S C -1.045 173.549 174.600 -0.009 0.000 1.187 539 S CA -0.689 57.506 58.200 -0.008 0.000 0.834 539 S CB 1.853 65.052 63.200 -0.001 0.000 1.199 539 S HN 0.482 nan 8.310 nan 0.000 0.514 540 I N 1.720 122.292 120.570 0.004 0.000 2.474 540 I HA 0.560 4.729 4.170 -0.002 0.000 0.294 540 I C -1.032 175.123 176.117 0.064 0.000 1.005 540 I CA -0.781 60.524 61.300 0.009 0.000 1.113 540 I CB 1.682 39.674 38.000 -0.012 0.000 1.289 540 I HN 0.598 nan 8.210 nan 0.000 0.436 541 L N 7.710 128.994 121.223 0.102 0.000 2.313 541 L HA 0.510 4.849 4.340 -0.002 0.000 0.283 541 L C -1.349 175.648 176.870 0.212 0.000 1.013 541 L CA -0.437 54.502 54.840 0.166 0.000 0.816 541 L CB 1.236 43.418 42.059 0.205 0.000 1.236 541 L HN 0.623 nan 8.230 nan 0.000 0.419 681 E N 4.967 125.311 120.200 0.240 0.000 2.373 681 E HA 0.474 4.823 4.350 -0.002 0.000 0.263 681 E C -1.600 175.236 176.600 0.393 0.000 1.073 681 E CA -0.288 56.299 56.400 0.312 0.000 0.894 681 E CB 1.160 31.068 29.700 0.347 0.000 1.008 681 E HN 0.588 nan 8.360 nan 0.000 0.420 682 Y N -1.635 118.870 120.300 0.342 0.000 2.544 682 Y HA 0.755 5.304 4.550 -0.001 0.000 0.342 682 Y C -0.293 175.770 175.900 0.270 0.000 1.062 682 Y CA -0.978 57.165 58.100 0.071 0.000 1.023 682 Y CB 1.566 40.009 38.460 -0.028 0.000 1.308 682 Y HN 0.574 nan 8.280 nan 0.000 0.457 683 G N 0.181 109.144 108.800 0.273 0.000 2.606 683 G HA2 0.808 4.767 3.960 -0.002 0.000 0.300 683 G HA3 0.808 4.767 3.960 -0.002 0.000 0.300 683 G C -2.036 172.998 174.900 0.224 0.000 1.360 683 G CA -0.487 44.813 45.100 0.332 0.000 0.783 683 G HN 1.288 nan 8.290 nan 0.000 0.484 684 A N -1.201 121.722 122.820 0.173 0.000 2.530 684 A HA 0.821 5.140 4.320 -0.002 0.000 0.288 684 A C -0.708 177.034 177.584 0.263 0.000 1.172 684 A CA -0.544 51.512 52.037 0.031 0.000 0.733 684 A CB 1.269 20.174 19.000 -0.158 0.000 1.320 684 A HN 1.444 nan 8.150 nan 0.000 0.419 685 V N 2.301 122.351 119.914 0.226 0.000 2.521 685 V HA 0.161 4.279 4.120 -0.002 0.000 0.286 685 V C 0.722 176.895 176.094 0.131 0.000 1.034 685 V CA 0.030 62.470 62.300 0.233 0.000 1.045 685 V CB 0.359 32.315 31.823 0.221 0.000 0.974 685 V HN 0.937 nan 8.190 nan 0.000 0.480 686 E N 3.324 123.595 120.200 0.118 0.000 2.384 686 E HA 0.088 4.437 4.350 -0.002 0.000 0.266 686 E C -0.171 176.479 176.600 0.084 0.000 1.012 686 E CA -0.204 56.250 56.400 0.090 0.000 0.901 686 E CB 0.239 29.979 29.700 0.067 0.000 0.967 686 E HN 0.738 nan 8.360 nan 0.000 0.435 687 D N 0.884 121.338 120.400 0.090 0.000 3.039 687 D HA -0.160 4.479 4.640 -0.002 0.000 0.222 687 D C 0.247 176.592 176.300 0.074 0.000 1.179 687 D CA 1.578 55.624 54.000 0.076 0.000 0.880 687 D CB -1.398 39.430 40.800 0.047 0.000 1.115 687 D HN 0.671 nan 8.370 nan 0.000 0.416 688 G N -1.146 107.700 108.800 0.078 0.000 2.502 688 G HA2 0.551 4.510 3.960 -0.002 0.000 0.305 688 G HA3 0.551 4.510 3.960 -0.002 0.000 0.305 688 G C 1.252 176.203 174.900 0.085 0.000 1.190 688 G CA -0.198 44.934 45.100 0.054 0.000 0.933 688 G HN 0.227 nan 8.290 nan 0.000 0.503 689 A N -0.162 122.699 122.820 0.068 0.000 1.940 689 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 689 A C 2.461 180.147 177.584 0.170 0.000 1.176 689 A CA 2.564 54.668 52.037 0.111 0.000 0.631 689 A CB -0.998 18.044 19.000 0.070 0.000 0.814 689 A HN 0.598 nan 8.150 nan 0.000 0.446 690 T N -0.383 114.249 114.554 0.130 0.000 2.652 690 T HA -0.218 4.130 4.350 -0.002 0.000 0.267 690 T C 1.954 176.841 174.700 0.311 0.000 1.039 690 T CA 1.716 63.935 62.100 0.199 0.000 1.153 690 T CB -0.297 68.591 68.868 0.033 0.000 0.863 690 T HN 0.491 nan 8.240 nan 0.000 0.428 691 M N 0.795 120.497 119.600 0.171 0.000 2.065 691 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 691 M C 2.288 178.780 176.300 0.320 0.000 1.069 691 M CA 1.809 57.224 55.300 0.192 0.000 1.110 691 M CB -0.729 31.965 32.600 0.157 0.000 1.328 691 M HN 0.216 nan 8.290 nan 0.000 0.405 692 T N 0.729 115.432 114.554 0.248 0.000 2.849 692 T HA -0.182 4.166 4.350 -0.002 0.000 0.270 692 T C 1.287 176.124 174.700 0.229 0.000 1.066 692 T CA 1.433 63.647 62.100 0.190 0.000 1.130 692 T CB -0.588 68.368 68.868 0.146 0.000 0.864 692 T HN 0.466 nan 8.240 nan 0.000 0.481 693 F N 1.594 121.670 119.950 0.209 0.000 2.095 693 F HA 0.068 4.593 4.527 -0.002 0.000 0.298 693 F C 0.565 176.437 175.800 0.120 0.000 1.104 693 F CA 0.447 58.534 58.000 0.145 0.000 1.232 693 F CB -0.517 38.559 39.000 0.128 0.000 0.987 693 F HN 0.001 nan 8.300 nan 0.000 0.475 705 M N 2.027 121.846 119.600 0.365 0.000 2.419 705 M HA -0.059 4.420 4.480 -0.002 0.000 0.264 705 M C 1.649 178.281 176.300 0.552 0.000 1.082 705 M CA 1.023 56.627 55.300 0.507 0.000 1.119 705 M CB -0.833 32.035 32.600 0.447 0.000 1.398 705 M HN 0.695 nan 8.290 nan 0.000 0.453 706 W N 1.763 123.272 121.300 0.349 0.000 2.358 706 W HA -0.137 4.522 4.660 -0.002 0.000 0.303 706 W C 1.945 178.567 176.519 0.170 0.000 1.208 706 W CA 1.906 59.401 57.345 0.249 0.000 1.274 706 W CB -0.535 29.040 29.460 0.192 0.000 1.138 706 W HN 0.234 nan 8.180 nan 0.000 0.515 707 A N 1.071 123.907 122.820 0.025 0.000 1.883 707 A HA -0.266 4.052 4.320 -0.002 0.000 0.217 707 A C 1.998 179.493 177.584 -0.148 0.000 1.186 707 A CA 1.916 53.876 52.037 -0.128 0.000 0.624 707 A CB -1.698 17.378 19.000 0.127 0.000 0.822 707 A HN 0.460 nan 8.150 nan 0.000 0.444 708 F N 0.318 120.215 119.950 -0.089 0.000 2.069 708 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 708 F C 2.326 177.980 175.800 -0.243 0.000 1.113 708 F CA 2.361 60.289 58.000 -0.119 0.000 1.214 708 F CB -0.292 38.693 39.000 -0.025 0.000 0.978 708 F HN 0.173 nan 8.300 nan 0.000 0.474 709 M N -0.749 118.693 119.600 -0.263 0.000 2.254 709 M HA -0.147 4.332 4.480 -0.002 0.000 0.265 709 M C 2.507 178.502 176.300 -0.508 0.000 1.066 709 M CA 1.450 56.511 55.300 -0.398 0.000 1.123 709 M CB -0.634 31.884 32.600 -0.137 0.000 1.388 709 M HN 0.326 nan 8.290 nan 0.000 0.425 710 S N 0.176 115.442 115.700 -0.723 0.000 2.353 710 S HA -0.168 4.301 4.470 -0.002 0.000 0.222 710 S C 2.055 176.359 174.600 -0.493 0.000 1.035 710 S CA 2.119 59.817 58.200 -0.837 0.000 1.025 710 S CB -0.255 62.132 63.200 -1.354 0.000 0.902 710 S HN 0.426 nan 8.310 nan 0.000 0.440 711 S N 1.444 116.879 115.700 -0.441 0.000 2.400 711 S HA -0.085 4.383 4.470 -0.002 0.000 0.232 711 S C 1.351 175.747 174.600 -0.340 0.000 1.025 711 S CA 1.414 59.419 58.200 -0.326 0.000 0.993 711 S CB -0.286 62.749 63.200 -0.274 0.000 0.808 711 S HN 0.794 nan 8.310 nan 0.000 0.478 712 R N 1.394 121.617 120.500 -0.462 0.000 3.130 712 R HA 0.313 4.651 4.340 -0.002 0.000 0.348 712 R C 1.318 177.432 176.300 -0.310 0.000 1.241 712 R CA -0.451 55.411 56.100 -0.397 0.000 1.141 712 R CB -0.054 29.955 30.300 -0.485 0.000 1.453 712 R HN 0.197 nan 8.270 nan 0.000 0.590 713 R N 0.441 120.785 120.500 -0.260 0.000 2.096 713 R HA -0.260 4.079 4.340 -0.002 0.000 0.240 713 R C 1.467 177.688 176.300 -0.131 0.000 1.139 713 R CA 1.725 57.711 56.100 -0.191 0.000 0.952 713 R CB -0.651 29.550 30.300 -0.165 0.000 0.854 713 R HN 0.487 nan 8.270 nan 0.000 0.436 714 Q N 1.610 121.337 119.800 -0.122 0.000 2.224 714 Q HA -0.027 4.312 4.340 -0.002 0.000 0.203 714 Q C 0.660 176.600 176.000 -0.101 0.000 0.970 714 Q CA 1.113 56.860 55.803 -0.094 0.000 0.865 714 Q CB 0.106 28.794 28.738 -0.084 0.000 0.922 714 Q HN 0.364 nan 8.270 nan 0.000 0.445 718 V N 2.353 122.355 119.914 0.147 0.000 3.096 718 V HA 0.448 4.567 4.120 -0.002 0.000 0.319 718 V C 0.678 176.829 176.094 0.096 0.000 1.082 718 V CA -0.475 61.875 62.300 0.083 0.000 1.022 718 V CB 2.175 34.028 31.823 0.050 0.000 1.103 718 V HN 0.738 nan 8.190 nan 0.000 0.455 719 K N 0.858 121.291 120.400 0.056 0.000 2.352 719 K HA 0.233 4.552 4.320 -0.002 0.000 0.194 719 K C 0.348 177.003 176.600 0.091 0.000 1.038 719 K CA 0.583 56.910 56.287 0.066 0.000 1.023 719 K CB 0.731 33.255 32.500 0.039 0.000 0.840 719 K HN 0.769 nan 8.250 nan 0.000 0.519 720 S N -1.050 114.705 115.700 0.091 0.000 2.615 720 S HA 0.274 4.743 4.470 -0.002 0.000 0.269 720 S C 0.181 174.851 174.600 0.118 0.000 1.161 720 S CA -0.746 57.522 58.200 0.114 0.000 0.817 720 S CB 1.053 64.306 63.200 0.088 0.000 1.131 720 S HN -0.134 nan 8.310 nan 0.000 0.467 721 N N 1.128 119.929 118.700 0.169 0.000 2.069 721 N HA -0.078 4.661 4.740 -0.002 0.000 0.191 721 N C 1.353 176.894 175.510 0.051 0.000 1.031 721 N CA 2.190 55.365 53.050 0.209 0.000 0.852 721 N CB -0.498 38.139 38.487 0.249 0.000 1.018 721 N HN 0.766 nan 8.380 nan 0.000 0.423 722 E N 0.724 120.955 120.200 0.051 0.000 2.085 722 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 722 E C 1.746 178.309 176.600 -0.061 0.000 0.994 722 E CA 0.837 57.244 56.400 0.012 0.000 0.801 722 E CB -0.160 29.561 29.700 0.036 0.000 0.743 722 E HN 0.372 nan 8.360 nan 0.000 0.453 723 E N 0.149 120.304 120.200 -0.075 0.000 2.049 723 E HA -0.200 4.148 4.350 -0.002 0.000 0.198 723 E C 2.232 178.681 176.600 -0.251 0.000 1.007 723 E CA 1.437 57.764 56.400 -0.122 0.000 0.809 723 E CB -0.436 29.212 29.700 -0.085 0.000 0.749 723 E HN 0.403 nan 8.360 nan 0.000 0.450 724 G N 1.556 110.057 108.800 -0.499 0.000 2.433 724 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 724 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 724 G C 1.567 176.116 174.900 -0.585 0.000 1.186 724 G CA 0.848 45.273 45.100 -1.125 0.000 0.779 724 G HN 0.114 nan 8.290 nan 0.000 0.543 725 I N 0.977 121.348 120.570 -0.332 0.000 2.118 725 I HA -0.211 3.958 4.170 -0.002 0.000 0.241 725 I C 2.839 178.922 176.117 -0.057 0.000 1.070 725 I CA 1.065 62.315 61.300 -0.084 0.000 1.327 725 I CB -1.463 36.529 38.000 -0.013 0.000 1.034 725 I HN 0.248 nan 8.210 nan 0.000 0.405 726 Q N 0.261 120.017 119.800 -0.074 0.000 2.135 726 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 726 Q C 2.369 178.340 176.000 -0.049 0.000 0.981 726 Q CA 1.278 57.048 55.803 -0.054 0.000 0.856 726 Q CB -0.225 28.478 28.738 -0.058 0.000 0.902 726 Q HN 0.530 nan 8.270 nan 0.000 0.425 727 R N -0.212 120.243 120.500 -0.075 0.000 2.235 727 R HA -0.019 4.320 4.340 -0.002 0.000 0.213 727 R C 2.175 178.544 176.300 0.115 0.000 1.059 727 R CA 0.358 56.414 56.100 -0.072 0.000 0.997 727 R CB 0.129 30.270 30.300 -0.265 0.000 0.884 727 R HN 0.080 nan 8.270 nan 0.000 0.462 728 V N 0.933 120.952 119.914 0.176 0.000 2.346 728 V HA -0.172 3.947 4.120 -0.002 0.000 0.244 728 V C 2.144 178.287 176.094 0.082 0.000 1.037 728 V CA 1.331 63.754 62.300 0.205 0.000 1.029 728 V CB -0.192 31.722 31.823 0.152 0.000 0.663 728 V HN 0.214 nan 8.190 nan 0.000 0.454 729 L N -0.463 120.772 121.223 0.019 0.000 2.131 729 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 729 L C 2.472 179.339 176.870 -0.005 0.000 1.092 729 L CA 1.835 56.664 54.840 -0.019 0.000 0.759 729 L CB -0.548 41.492 42.059 -0.032 0.000 0.903 729 L HN 0.330 nan 8.230 nan 0.000 0.435 730 T N -1.786 112.771 114.554 0.004 0.000 2.983 730 T HA 0.077 4.426 4.350 -0.002 0.000 0.250 730 T C 1.049 175.756 174.700 0.012 0.000 1.037 730 T CA 0.643 62.740 62.100 -0.004 0.000 1.142 730 T CB 0.260 69.112 68.868 -0.027 0.000 0.876 730 T HN 0.234 nan 8.240 nan 0.000 0.455 731 S N 0.726 116.447 115.700 0.035 0.000 2.667 731 S HA 0.440 4.909 4.470 -0.002 0.000 0.292 731 S C -0.685 173.989 174.600 0.122 0.000 1.108 731 S CA -0.752 57.481 58.200 0.056 0.000 0.992 731 S CB 0.823 64.034 63.200 0.018 0.000 1.269 731 S HN 0.202 nan 8.310 nan 0.000 0.528 732 D N 0.642 121.133 120.400 0.152 0.000 2.505 732 D HA 0.427 5.065 4.640 -0.002 0.000 0.242 732 D C -1.844 174.628 176.300 0.287 0.000 1.136 732 D CA -0.032 54.083 54.000 0.192 0.000 0.954 732 D CB 0.052 40.937 40.800 0.143 0.000 1.002 732 D HN 0.349 nan 8.370 nan 0.000 0.512 733 Y N 1.582 121.967 120.300 0.140 0.000 2.386 733 Y HA 0.603 5.152 4.550 -0.001 0.000 0.334 733 Y C -1.321 174.710 175.900 0.219 0.000 1.002 733 Y CA -1.484 56.714 58.100 0.163 0.000 1.068 733 Y CB 1.498 40.028 38.460 0.116 0.000 1.203 733 Y HN 0.228 nan 8.280 nan 0.000 0.443 734 A N 6.266 128.969 122.820 -0.194 0.000 2.260 734 A HA 0.541 4.860 4.320 -0.002 0.000 0.308 734 A C -1.734 175.616 177.584 -0.389 0.000 1.254 734 A CA -0.390 51.558 52.037 -0.149 0.000 0.874 734 A CB -0.150 18.842 19.000 -0.014 0.000 1.153 734 A HN 0.592 nan 8.150 nan 0.000 0.527 735 F N 3.403 123.138 119.950 -0.358 0.000 2.405 735 F HA 0.467 4.993 4.527 -0.002 0.000 0.355 735 F C -0.239 175.516 175.800 -0.075 0.000 1.121 735 F CA -1.274 56.569 58.000 -0.261 0.000 1.112 735 F CB 0.998 39.967 39.000 -0.051 0.000 1.126 735 F HN 0.444 nan 8.300 nan 0.000 0.481 736 L N 8.436 129.346 121.223 -0.521 0.000 2.385 736 L HA 0.252 4.591 4.340 -0.002 0.000 0.285 736 L C 0.226 176.653 176.870 -0.738 0.000 1.125 736 L CA 0.033 54.606 54.840 -0.445 0.000 0.890 736 L CB -0.282 41.606 42.059 -0.284 0.000 1.251 736 L HN 0.660 nan 8.230 nan 0.000 0.445 737 M N 1.638 120.943 119.600 -0.493 0.000 2.691 737 M HA 0.493 4.972 4.480 -0.002 0.000 0.293 737 M C -0.986 175.265 176.300 -0.081 0.000 1.259 737 M CA -0.789 54.313 55.300 -0.329 0.000 0.827 737 M CB 2.140 34.615 32.600 -0.208 0.000 1.753 737 M HN 0.240 nan 8.290 nan 0.000 0.465 738 E N 1.646 121.842 120.200 -0.006 0.000 2.366 738 E HA 0.076 4.424 4.350 -0.002 0.000 0.266 738 E C 1.093 177.739 176.600 0.077 0.000 1.015 738 E CA 0.253 56.668 56.400 0.024 0.000 0.906 738 E CB 0.838 30.575 29.700 0.061 0.000 0.979 738 E HN 0.821 nan 8.360 nan 0.000 0.443 739 S N 2.384 118.100 115.700 0.027 0.000 2.393 739 S HA -0.354 4.115 4.470 -0.002 0.000 0.234 739 S C 2.031 176.709 174.600 0.130 0.000 1.064 739 S CA 2.106 60.337 58.200 0.051 0.000 1.088 739 S CB -0.695 62.498 63.200 -0.012 0.000 0.939 739 S HN 0.691 nan 8.310 nan 0.000 0.448 740 T N 2.178 116.813 114.554 0.136 0.000 2.665 740 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 740 T C 2.041 177.064 174.700 0.538 0.000 1.035 740 T CA 2.886 65.145 62.100 0.266 0.000 1.151 740 T CB -1.315 67.705 68.868 0.254 0.000 0.862 740 T HN 0.862 nan 8.240 nan 0.000 0.438 741 T N -0.017 114.819 114.554 0.469 0.000 2.942 741 T HA 0.138 4.486 4.350 -0.002 0.000 0.265 741 T C 2.062 177.004 174.700 0.403 0.000 1.062 741 T CA 0.907 63.298 62.100 0.486 0.000 1.139 741 T CB -0.497 68.617 68.868 0.410 0.000 0.883 741 T HN 0.492 nan 8.240 nan 0.000 0.468 742 I N 2.658 123.407 120.570 0.299 0.000 2.142 742 I HA -0.197 3.972 4.170 -0.002 0.000 0.240 742 I C 2.917 179.178 176.117 0.239 0.000 1.078 742 I CA 2.190 63.626 61.300 0.227 0.000 1.343 742 I CB -0.690 37.406 38.000 0.160 0.000 1.046 742 I HN 0.492 nan 8.210 nan 0.000 0.405 743 E N 1.201 121.577 120.200 0.294 0.000 2.333 743 E HA -0.260 4.089 4.350 -0.002 0.000 0.198 743 E C 2.122 179.006 176.600 0.473 0.000 1.007 743 E CA 1.118 57.709 56.400 0.318 0.000 0.845 743 E CB -0.525 29.323 29.700 0.247 0.000 0.766 743 E HN 0.509 nan 8.360 nan 0.000 0.507 744 F N 2.368 122.536 119.950 0.364 0.000 2.098 744 F HA -0.094 4.432 4.527 -0.002 0.000 0.294 744 F C 2.018 177.828 175.800 0.018 0.000 1.107 744 F CA 1.528 59.546 58.000 0.029 0.000 1.234 744 F CB -0.459 38.288 39.000 -0.421 0.000 1.002 744 F HN -0.022 nan 8.300 nan 0.000 0.472 745 V N -1.578 118.194 119.914 -0.237 0.000 2.515 745 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 745 V C 2.167 178.150 176.094 -0.185 0.000 1.058 745 V CA 2.027 64.129 62.300 -0.330 0.000 1.064 745 V CB -1.906 29.868 31.823 -0.081 0.000 0.675 745 V HN 0.403 nan 8.190 nan 0.000 0.461 746 T N 0.864 115.389 114.554 -0.049 0.000 2.720 746 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 746 T C 1.721 176.403 174.700 -0.030 0.000 1.037 746 T CA 2.051 64.148 62.100 -0.005 0.000 1.144 746 T CB -0.376 68.529 68.868 0.062 0.000 0.864 746 T HN 0.648 nan 8.240 nan 0.000 0.444 747 Q N -0.188 119.591 119.800 -0.035 0.000 2.373 747 Q HA 0.236 4.575 4.340 -0.002 0.000 0.206 747 Q C 1.763 177.707 176.000 -0.094 0.000 0.942 747 Q CA 0.326 56.116 55.803 -0.022 0.000 0.953 747 Q CB 0.290 29.064 28.738 0.059 0.000 1.022 747 Q HN 0.177 nan 8.270 nan 0.000 0.502 748 R N -0.570 119.821 120.500 -0.182 0.000 2.492 748 R HA 0.186 4.525 4.340 -0.002 0.000 0.219 748 R C -0.131 176.081 176.300 -0.146 0.000 0.886 748 R CA 0.256 56.226 56.100 -0.218 0.000 1.003 748 R CB 0.839 30.864 30.300 -0.459 0.000 1.345 748 R HN 0.027 nan 8.270 nan 0.000 0.631 749 N N -0.398 118.225 118.700 -0.128 0.000 2.346 749 N HA 0.108 4.846 4.740 -0.002 0.000 0.289 749 N C -0.451 175.021 175.510 -0.062 0.000 1.027 749 N CA -0.327 52.672 53.050 -0.085 0.000 0.864 749 N CB 1.705 40.142 38.487 -0.083 0.000 1.370 749 N HN 0.057 nan 8.380 nan 0.000 0.481 750 C N 2.483 121.755 119.300 -0.047 0.000 2.626 750 C HA 0.164 4.623 4.460 -0.002 0.000 0.266 750 C C 1.324 176.293 174.990 -0.036 0.000 1.317 750 C CA -0.089 58.910 59.018 -0.031 0.000 1.716 750 C CB -1.742 25.987 27.740 -0.019 0.000 1.819 750 C HN 0.672 nan 8.230 nan 0.000 0.578 751 N N 0.309 118.971 118.700 -0.063 0.000 2.236 751 N HA 0.230 4.969 4.740 -0.002 0.000 0.196 751 N C -0.263 175.140 175.510 -0.180 0.000 1.114 751 N CA 0.352 53.339 53.050 -0.104 0.000 0.859 751 N CB 0.111 38.532 38.487 -0.110 0.000 0.982 751 N HN 0.411 nan 8.380 nan 0.000 0.493 752 L N 0.178 121.332 121.223 -0.115 0.000 2.317 752 L HA 0.597 4.936 4.340 -0.002 0.000 0.281 752 L C 0.295 177.167 176.870 0.002 0.000 1.024 752 L CA -0.709 54.069 54.840 -0.104 0.000 0.810 752 L CB 1.852 43.878 42.059 -0.054 0.000 1.240 752 L HN -0.013 nan 8.230 nan 0.000 0.427 753 T N -0.773 113.838 114.554 0.094 0.000 2.896 753 T HA 0.343 4.692 4.350 -0.002 0.000 0.297 753 T C -0.867 173.936 174.700 0.172 0.000 1.108 753 T CA -0.812 61.381 62.100 0.156 0.000 1.004 753 T CB 2.031 71.024 68.868 0.208 0.000 1.159 753 T HN 0.628 nan 8.240 nan 0.000 0.499 754 Q N 1.651 121.524 119.800 0.121 0.000 2.267 754 Q HA 0.454 4.793 4.340 -0.002 0.000 0.255 754 Q C -0.979 175.065 176.000 0.073 0.000 0.923 754 Q CA -0.804 55.056 55.803 0.096 0.000 0.925 754 Q CB 0.553 29.335 28.738 0.074 0.000 1.195 754 Q HN 0.600 nan 8.270 nan 0.000 0.417 755 I N 3.902 124.503 120.570 0.051 0.000 2.362 755 I HA 0.485 4.653 4.170 -0.002 0.000 0.289 755 I C 0.800 176.913 176.117 -0.007 0.000 0.994 755 I CA 0.499 61.804 61.300 0.008 0.000 1.158 755 I CB 0.220 38.205 38.000 -0.025 0.000 1.315 755 I HN 0.946 nan 8.210 nan 0.000 0.451 756 G N 4.709 113.501 108.800 -0.014 0.000 2.741 756 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.222 756 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.222 756 G C 0.116 175.007 174.900 -0.014 0.000 1.364 756 G CA -0.320 44.768 45.100 -0.019 0.000 0.866 756 G HN 0.982 nan 8.290 nan 0.000 0.555 757 G N -1.419 107.368 108.800 -0.022 0.000 2.882 757 G HA2 0.688 4.647 3.960 -0.002 0.000 0.164 757 G HA3 0.688 4.647 3.960 -0.002 0.000 0.164 757 G C 0.995 175.874 174.900 -0.036 0.000 1.429 757 G CA -0.322 44.763 45.100 -0.026 0.000 1.059 757 G HN 0.913 nan 8.290 nan 0.000 0.581 758 L N -1.139 120.052 121.223 -0.053 0.000 2.553 758 L HA 0.368 4.706 4.340 -0.002 0.000 0.185 758 L C 1.067 177.888 176.870 -0.082 0.000 1.137 758 L CA 0.222 55.014 54.840 -0.079 0.000 0.919 758 L CB 0.091 42.085 42.059 -0.108 0.000 1.560 758 L HN 0.441 nan 8.230 nan 0.000 0.515 759 I N -2.421 118.070 120.570 -0.131 0.000 5.347 759 I HA -0.005 4.163 4.170 -0.002 0.000 0.346 759 I C -0.870 175.083 176.117 -0.272 0.000 1.177 759 I CA 0.039 61.261 61.300 -0.131 0.000 1.553 759 I CB 0.934 38.892 38.000 -0.069 0.000 1.757 759 I HN 0.718 nan 8.210 nan 0.000 0.603 760 D N -0.156 119.995 120.400 -0.414 0.000 2.744 760 D HA 0.376 5.014 4.640 -0.002 0.000 0.304 760 D C -0.526 175.586 176.300 -0.312 0.000 1.179 760 D CA -0.555 53.160 54.000 -0.474 0.000 1.024 760 D CB 1.282 41.487 40.800 -0.992 0.000 1.453 760 D HN -0.136 nan 8.370 nan 0.000 0.529 761 S N -0.706 114.834 115.700 -0.266 0.000 2.498 761 S HA 0.505 4.974 4.470 -0.002 0.000 0.324 761 S C 0.157 174.626 174.600 -0.218 0.000 1.071 761 S CA -0.521 57.557 58.200 -0.203 0.000 1.113 761 S CB 1.282 64.395 63.200 -0.144 0.000 0.976 761 S HN 0.505 nan 8.310 nan 0.000 0.462 762 K N 4.829 125.081 120.400 -0.246 0.000 2.183 762 K HA 0.633 4.952 4.320 -0.002 0.000 0.218 762 K C 0.805 177.228 176.600 -0.295 0.000 1.025 762 K CA 1.268 57.391 56.287 -0.273 0.000 0.944 762 K CB -0.778 31.532 32.500 -0.318 0.000 0.936 762 K HN 1.365 nan 8.250 nan 0.000 0.460 763 G N -0.452 108.118 108.800 -0.383 0.000 2.764 763 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.686 763 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.686 763 G C -0.397 174.200 174.900 -0.504 0.000 1.258 763 G CA -0.050 44.800 45.100 -0.418 0.000 0.846 763 G HN 0.160 nan 8.290 nan 0.000 0.596 764 Y N 1.144 121.140 120.300 -0.505 0.000 3.098 764 Y HA 0.618 5.167 4.550 -0.002 0.000 0.204 764 Y C 1.791 177.279 175.900 -0.687 0.000 0.896 764 Y CA 0.509 58.234 58.100 -0.626 0.000 1.051 764 Y CB -0.508 37.495 38.460 -0.762 0.000 1.077 764 Y HN 2.193 nan 8.280 nan 0.000 0.463 765 G N -0.422 107.974 108.800 -0.673 0.000 3.434 765 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.686 765 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.686 765 G C -1.195 173.897 174.900 0.320 0.000 1.099 765 G CA -0.704 44.317 45.100 -0.133 0.000 0.931 765 G HN 0.358 nan 8.290 nan 0.000 0.520 766 V N 1.844 122.096 119.914 0.564 0.000 2.843 766 V HA 0.365 4.484 4.120 -0.002 0.000 0.305 766 V C 1.774 178.105 176.094 0.395 0.000 1.120 766 V CA 1.080 63.636 62.300 0.427 0.000 1.254 766 V CB 0.783 32.767 31.823 0.270 0.000 0.901 766 V HN 1.586 nan 8.190 nan 0.000 0.503 767 G N 2.877 111.841 108.800 0.272 0.000 2.395 767 G HA2 0.553 4.511 3.960 -0.002 0.000 0.283 767 G HA3 0.553 4.511 3.960 -0.002 0.000 0.283 767 G C -0.358 174.540 174.900 -0.004 0.000 1.178 767 G CA -0.156 45.010 45.100 0.110 0.000 0.837 767 G HN 0.744 nan 8.290 nan 0.000 0.518 768 T N 3.253 117.737 114.554 -0.116 0.000 3.105 768 T HA 0.450 4.799 4.350 -0.002 0.000 0.321 768 T C -2.739 171.870 174.700 -0.151 0.000 1.135 768 T CA -0.503 61.547 62.100 -0.084 0.000 1.053 768 T CB 2.365 71.221 68.868 -0.019 0.000 1.133 768 T HN 0.239 nan 8.240 nan 0.000 0.463 769 P HA 0.082 nan 4.420 nan 0.000 0.265 769 P C 0.134 177.350 177.300 -0.141 0.000 1.187 769 P CA -0.414 62.607 63.100 -0.132 0.000 0.766 769 P CB 0.332 31.983 31.700 -0.082 0.000 0.820 770 M N 2.437 121.939 119.600 -0.163 0.000 2.453 770 M HA -0.012 4.467 4.480 -0.002 0.000 0.420 770 M C 1.052 177.287 176.300 -0.109 0.000 1.649 770 M CA 0.899 56.114 55.300 -0.141 0.000 0.937 770 M CB -2.037 30.478 32.600 -0.141 0.000 2.111 770 M HN 0.721 nan 8.290 nan 0.000 0.497 771 G N 3.748 112.488 108.800 -0.100 0.000 2.920 771 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.210 771 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.210 771 G C -0.245 174.589 174.900 -0.111 0.000 0.806 771 G CA 0.291 45.336 45.100 -0.092 0.000 0.853 771 G HN 1.026 nan 8.290 nan 0.000 0.333 772 S N 3.635 119.260 115.700 -0.125 0.000 2.548 772 S HA 0.792 5.261 4.470 -0.002 0.000 0.276 772 S C -0.630 173.816 174.600 -0.257 0.000 1.129 772 S CA -0.638 57.447 58.200 -0.193 0.000 0.931 772 S CB 1.894 65.015 63.200 -0.131 0.000 1.068 772 S HN 0.197 nan 8.310 nan 0.000 0.480 773 P HA -0.141 nan 4.420 nan 0.000 0.216 773 P C 0.535 177.641 177.300 -0.322 0.000 1.157 773 P CA 1.651 64.494 63.100 -0.429 0.000 0.880 773 P CB -0.114 31.200 31.700 -0.643 0.000 0.791 774 Y N -0.628 119.630 120.300 -0.069 0.000 2.263 774 Y HA -0.073 4.476 4.550 -0.002 0.000 0.292 774 Y C 2.630 178.489 175.900 -0.069 0.000 1.130 774 Y CA 0.578 58.624 58.100 -0.091 0.000 1.179 774 Y CB -1.450 36.918 38.460 -0.153 0.000 0.998 774 Y HN -0.202 nan 8.280 nan 0.000 0.532 775 R N 1.170 121.710 120.500 0.066 0.000 2.288 775 R HA -0.309 4.030 4.340 -0.002 0.000 0.239 775 R C 1.574 177.900 176.300 0.043 0.000 1.109 775 R CA 2.686 58.809 56.100 0.038 0.000 0.896 775 R CB -1.224 29.072 30.300 -0.006 0.000 0.967 775 R HN 0.369 nan 8.270 nan 0.000 0.420 776 D N -0.229 120.184 120.400 0.022 0.000 2.078 776 D HA -0.124 4.515 4.640 -0.002 0.000 0.193 776 D C 1.748 178.070 176.300 0.037 0.000 0.990 776 D CA 1.758 55.773 54.000 0.025 0.000 0.827 776 D CB -0.218 40.587 40.800 0.009 0.000 0.975 776 D HN 0.376 nan 8.370 nan 0.000 0.451 777 K N 0.861 121.284 120.400 0.038 0.000 2.218 777 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 777 K C 2.138 178.767 176.600 0.049 0.000 1.046 777 K CA 0.522 56.836 56.287 0.045 0.000 0.933 777 K CB -0.138 32.395 32.500 0.055 0.000 0.728 777 K HN 0.280 nan 8.250 nan 0.000 0.454 778 I N 1.598 122.197 120.570 0.049 0.000 2.072 778 I HA -0.221 3.948 4.170 -0.002 0.000 0.235 778 I C 2.239 178.400 176.117 0.072 0.000 1.058 778 I CA 1.420 62.751 61.300 0.051 0.000 1.320 778 I CB -1.877 36.155 38.000 0.054 0.000 1.047 778 I HN 0.134 nan 8.210 nan 0.000 0.397 779 T N 2.536 117.137 114.554 0.078 0.000 2.624 779 T HA -0.234 4.115 4.350 -0.002 0.000 0.266 779 T C 2.012 176.753 174.700 0.068 0.000 1.050 779 T CA 2.015 64.163 62.100 0.080 0.000 1.163 779 T CB -0.417 68.490 68.868 0.065 0.000 0.861 779 T HN 0.187 nan 8.240 nan 0.000 0.443 780 I N 1.580 122.183 120.570 0.055 0.000 2.053 780 I HA -0.282 3.887 4.170 -0.002 0.000 0.236 780 I C 3.037 179.186 176.117 0.054 0.000 1.038 780 I CA 1.930 63.259 61.300 0.048 0.000 1.304 780 I CB -1.505 36.520 38.000 0.041 0.000 1.023 780 I HN 0.272 nan 8.210 nan 0.000 0.395 781 A N 1.454 124.308 122.820 0.057 0.000 1.917 781 A HA -0.209 4.109 4.320 -0.002 0.000 0.219 781 A C 2.289 179.913 177.584 0.066 0.000 1.182 781 A CA 2.100 54.171 52.037 0.058 0.000 0.633 781 A CB -0.961 18.076 19.000 0.060 0.000 0.819 781 A HN 0.522 nan 8.150 nan 0.000 0.448 782 I N -0.945 119.677 120.570 0.086 0.000 2.076 782 I HA -0.282 3.887 4.170 -0.002 0.000 0.237 782 I C 2.461 178.638 176.117 0.099 0.000 1.059 782 I CA 1.476 62.845 61.300 0.115 0.000 1.317 782 I CB -0.877 37.226 38.000 0.171 0.000 1.037 782 I HN 0.254 nan 8.210 nan 0.000 0.398 783 L N 0.419 121.692 121.223 0.082 0.000 2.010 783 L HA -0.337 4.002 4.340 -0.002 0.000 0.219 783 L C 2.966 179.868 176.870 0.053 0.000 1.077 783 L CA 2.049 56.926 54.840 0.062 0.000 0.773 783 L CB -0.625 41.463 42.059 0.047 0.000 0.892 783 L HN 0.418 nan 8.230 nan 0.000 0.436 784 Q N -0.064 119.765 119.800 0.048 0.000 2.077 784 Q HA -0.268 4.071 4.340 -0.002 0.000 0.206 784 Q C 2.307 178.334 176.000 0.046 0.000 0.989 784 Q CA 1.932 57.760 55.803 0.041 0.000 0.853 784 Q CB -0.217 28.544 28.738 0.038 0.000 0.907 784 Q HN 0.544 nan 8.270 nan 0.000 0.418 785 L N 0.614 121.870 121.223 0.055 0.000 2.265 785 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 785 L C 2.644 179.559 176.870 0.075 0.000 1.117 785 L CA 1.155 56.030 54.840 0.059 0.000 0.782 785 L CB -0.345 41.749 42.059 0.058 0.000 0.914 785 L HN 0.369 nan 8.230 nan 0.000 0.441 786 Q N 1.272 121.120 119.800 0.080 0.000 2.016 786 Q HA -0.255 4.084 4.340 -0.002 0.000 0.200 786 Q C 1.947 177.977 176.000 0.050 0.000 0.978 786 Q CA 2.247 58.096 55.803 0.077 0.000 0.833 786 Q CB -0.270 28.510 28.738 0.069 0.000 0.895 786 Q HN 0.628 nan 8.270 nan 0.000 0.427 787 E N 0.476 120.698 120.200 0.037 0.000 2.110 787 E HA -0.257 4.092 4.350 -0.002 0.000 0.193 787 E C 1.596 178.210 176.600 0.023 0.000 0.988 787 E CA 1.401 57.814 56.400 0.022 0.000 0.804 787 E CB -0.499 29.212 29.700 0.018 0.000 0.745 787 E HN 0.775 nan 8.360 nan 0.000 0.458 788 E N 0.562 120.781 120.200 0.031 0.000 2.478 788 E HA 0.029 4.378 4.350 -0.002 0.000 0.198 788 E C 1.156 177.782 176.600 0.043 0.000 1.046 788 E CA 0.363 56.781 56.400 0.031 0.000 0.870 788 E CB -0.081 29.637 29.700 0.029 0.000 0.818 788 E HN 0.406 nan 8.360 nan 0.000 0.527 789 G N 1.489 110.323 108.800 0.056 0.000 2.147 789 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 789 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 789 G C 0.863 175.832 174.900 0.115 0.000 1.005 789 G CA 0.445 45.599 45.100 0.089 0.000 0.713 789 G HN 0.069 nan 8.290 nan 0.000 0.515 790 K N 0.045 120.499 120.400 0.089 0.000 1.991 790 K HA 0.192 4.511 4.320 -0.002 0.000 0.207 790 K C 2.768 179.434 176.600 0.110 0.000 1.045 790 K CA 1.230 57.563 56.287 0.078 0.000 0.937 790 K CB -0.803 31.725 32.500 0.047 0.000 0.720 790 K HN 0.474 nan 8.250 nan 0.000 0.438 791 L N 0.581 121.884 121.223 0.133 0.000 2.085 791 L HA -0.327 4.012 4.340 -0.002 0.000 0.218 791 L C 2.705 179.728 176.870 0.254 0.000 1.080 791 L CA 1.800 56.766 54.840 0.210 0.000 0.776 791 L CB -0.555 41.641 42.059 0.229 0.000 0.891 791 L HN 0.447 nan 8.230 nan 0.000 0.437 792 H N -0.745 118.385 119.070 0.100 0.000 2.363 792 H HA -0.125 4.430 4.556 -0.002 0.000 0.301 792 H C 2.451 177.825 175.328 0.077 0.000 1.074 792 H CA 1.233 57.324 56.048 0.071 0.000 1.354 792 H CB 0.220 30.004 29.762 0.037 0.000 1.397 792 H HN 0.241 nan 8.280 nan 0.000 0.516 793 M N 0.147 119.794 119.600 0.078 0.000 2.089 793 M HA -0.270 4.209 4.480 -0.002 0.000 0.257 793 M C 2.421 178.732 176.300 0.018 0.000 1.071 793 M CA 1.726 57.038 55.300 0.021 0.000 1.096 793 M CB -0.542 32.081 32.600 0.039 0.000 1.330 793 M HN 0.403 nan 8.290 nan 0.000 0.403 794 M N -1.064 118.601 119.600 0.109 0.000 2.160 794 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 794 M C 2.121 178.686 176.300 0.442 0.000 1.073 794 M CA 1.239 56.681 55.300 0.238 0.000 1.142 794 M CB -0.648 32.086 32.600 0.223 0.000 1.358 794 M HN -0.006 nan 8.290 nan 0.000 0.422 795 K N 1.224 121.840 120.400 0.361 0.000 2.074 795 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 795 K C 1.712 178.369 176.600 0.096 0.000 1.048 795 K CA 1.921 58.266 56.287 0.097 0.000 0.926 795 K CB -0.204 32.180 32.500 -0.193 0.000 0.713 795 K HN 0.218 nan 8.250 nan 0.000 0.444 796 E N 0.426 120.601 120.200 -0.042 0.000 2.031 796 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 796 E C 1.851 178.495 176.600 0.073 0.000 0.994 796 E CA 1.701 58.080 56.400 -0.036 0.000 0.800 796 E CB -0.166 29.451 29.700 -0.139 0.000 0.752 796 E HN 0.354 nan 8.360 nan 0.000 0.447 797 K N -0.599 119.802 120.400 0.002 0.000 2.059 797 K HA -0.221 4.098 4.320 -0.002 0.000 0.212 797 K C 1.863 178.344 176.600 -0.198 0.000 1.050 797 K CA 2.012 58.186 56.287 -0.188 0.000 0.927 797 K CB -0.360 31.912 32.500 -0.380 0.000 0.714 797 K HN 0.259 nan 8.250 nan 0.000 0.447 798 W N -0.051 121.420 121.300 0.285 0.000 2.481 798 W HA 0.086 4.745 4.660 -0.002 0.000 0.293 798 W C 0.639 177.265 176.519 0.178 0.000 1.201 798 W CA -0.591 56.879 57.345 0.208 0.000 1.328 798 W CB -0.003 29.564 29.460 0.179 0.000 1.112 798 W HN 0.016 nan 8.180 nan 0.000 0.546 799 W N 3.236 124.685 121.300 0.248 0.000 2.388 799 W HA 0.283 4.942 4.660 -0.002 0.000 0.308 799 W C 1.038 177.678 176.519 0.202 0.000 1.263 799 W CA -0.478 57.036 57.345 0.282 0.000 1.286 799 W CB 0.199 29.779 29.460 0.199 0.000 1.294 799 W HN -0.151 nan 8.180 nan 0.000 0.493 800 R N 0.000 120.712 120.500 0.353 0.000 2.786 800 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 800 R CA 0.000 56.212 56.100 0.187 0.000 0.921 800 R CB 0.000 30.390 30.300 0.151 0.000 0.687 800 R HN 0.000 nan 8.270 nan 0.000 0.535