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 2xxx_1_B DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRKKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.628 174.600 0.046 0.000 1.055 432 S CA 0.000 58.248 58.200 0.081 0.000 1.107 432 S CB 0.000 63.231 63.200 0.053 0.000 0.593 433 L N 4.537 125.790 121.223 0.050 0.000 2.309 433 L HA 0.610 5.001 4.340 0.084 0.000 0.282 433 L C -0.323 176.539 176.870 -0.013 0.000 1.036 433 L CA -1.079 53.720 54.840 -0.068 0.000 0.806 433 L CB 1.286 43.159 42.059 -0.310 0.000 1.220 433 L HN 0.555 nan 8.230 nan 0.000 0.429 434 I N 3.856 124.392 120.570 -0.056 0.000 2.352 434 I HA 0.211 4.432 4.170 0.084 0.000 0.290 434 I C 0.016 176.079 176.117 -0.090 0.000 1.036 434 I CA -0.270 61.007 61.300 -0.039 0.000 1.336 434 I CB 1.398 39.376 38.000 -0.036 0.000 1.407 434 I HN 0.178 nan 8.210 nan 0.000 0.497 435 V N 5.688 125.561 119.914 -0.067 0.000 2.350 435 V HA 0.253 4.423 4.120 0.084 0.000 0.285 435 V C 0.449 176.461 176.094 -0.138 0.000 1.014 435 V CA -0.604 61.619 62.300 -0.127 0.000 0.831 435 V CB 1.685 33.427 31.823 -0.134 0.000 1.000 435 V HN 0.828 nan 8.190 nan 0.000 0.433 436 T N 3.684 118.146 114.554 -0.153 0.000 2.909 436 T HA 0.588 4.989 4.350 0.084 0.000 0.289 436 T C -0.083 174.497 174.700 -0.200 0.000 1.005 436 T CA 0.320 62.324 62.100 -0.160 0.000 1.084 436 T CB 1.323 70.107 68.868 -0.139 0.000 0.975 436 T HN 0.904 nan 8.240 nan 0.000 0.509 437 T N 3.193 117.605 114.554 -0.237 0.000 2.645 437 T HA 0.689 5.089 4.350 0.084 0.000 0.300 437 T C -1.826 172.697 174.700 -0.295 0.000 1.210 437 T CA -0.660 61.275 62.100 -0.276 0.000 1.034 437 T CB 1.002 69.672 68.868 -0.330 0.000 1.537 437 T HN 0.721 nan 8.240 nan 0.000 0.492 438 I N 1.352 121.733 120.570 -0.316 0.000 2.841 438 I HA 0.447 4.667 4.170 0.084 0.000 0.298 438 I C -1.416 174.552 176.117 -0.248 0.000 1.304 438 I CA -1.128 59.988 61.300 -0.306 0.000 1.019 438 I CB 1.623 39.347 38.000 -0.461 0.000 1.282 438 I HN 0.476 nan 8.210 nan 0.000 0.432 439 L N 4.739 125.845 121.223 -0.195 0.000 2.455 439 L HA 0.317 4.708 4.340 0.084 0.000 0.272 439 L C -0.329 176.506 176.870 -0.059 0.000 1.174 439 L CA 0.730 55.478 54.840 -0.153 0.000 0.869 439 L CB 0.230 42.212 42.059 -0.130 0.000 1.130 439 L HN 0.615 nan 8.230 nan 0.000 0.474 440 E N 2.033 122.216 120.200 -0.029 0.000 2.883 440 E HA 0.172 4.573 4.350 0.084 0.000 0.355 440 E C -1.122 175.504 176.600 0.044 0.000 0.939 440 E CA -0.258 56.188 56.400 0.076 0.000 0.783 440 E CB 0.812 30.603 29.700 0.152 0.000 1.361 440 E HN 0.560 nan 8.360 nan 0.000 0.413 441 E N 4.750 124.908 120.200 -0.070 0.000 2.373 441 E HA 0.189 4.590 4.350 0.084 0.000 0.267 441 E C -1.799 174.337 176.600 -0.772 0.000 1.032 441 E CA -1.605 54.568 56.400 -0.379 0.000 0.889 441 E CB 0.915 30.447 29.700 -0.280 0.000 0.984 441 E HN 0.271 nan 8.360 nan 0.000 0.425 442 P HA 0.099 nan 4.420 nan 0.000 0.266 442 P C -0.285 176.464 177.300 -0.919 0.000 1.561 442 P CA 0.131 62.529 63.100 -1.171 0.000 1.089 442 P CB 0.027 30.856 31.700 -1.452 0.000 1.534 443 Y N -0.414 119.613 120.300 -0.454 0.000 2.206 443 Y HA 0.062 4.658 4.550 0.077 0.000 0.292 443 Y C 1.194 176.888 175.900 -0.344 0.000 1.123 443 Y CA 0.719 58.660 58.100 -0.265 0.000 1.142 443 Y CB -0.117 38.281 38.460 -0.104 0.000 1.006 443 Y HN -0.270 nan 8.280 nan 0.000 0.518 444 V N 2.037 121.865 119.914 -0.144 0.000 2.655 444 V HA 0.432 4.603 4.120 0.084 0.000 0.301 444 V C -0.912 175.069 176.094 -0.187 0.000 1.082 444 V CA -0.957 61.224 62.300 -0.197 0.000 0.899 444 V CB 1.767 33.468 31.823 -0.203 0.000 1.014 444 V HN 0.156 nan 8.190 nan 0.000 0.429 445 L N 0.418 121.543 121.223 -0.162 0.000 2.469 445 L HA 0.799 5.190 4.340 0.084 0.000 0.256 445 L C -1.119 175.725 176.870 -0.043 0.000 1.006 445 L CA -0.849 53.919 54.840 -0.120 0.000 0.832 445 L CB 1.868 43.888 42.059 -0.065 0.000 1.421 445 L HN 0.324 nan 8.230 nan 0.000 0.410 446 F N 1.508 121.499 119.950 0.068 0.000 2.543 446 F HA 0.267 4.847 4.527 0.089 0.000 0.375 446 F C 1.016 176.809 175.800 -0.012 0.000 1.075 446 F CA 0.100 58.092 58.000 -0.013 0.000 1.225 446 F CB 0.487 39.461 39.000 -0.045 0.000 1.099 446 F HN 0.521 nan 8.300 nan 0.000 0.561 447 K N 4.112 124.611 120.400 0.165 0.000 2.401 447 K HA 0.066 4.436 4.320 0.084 0.000 0.278 447 K C 0.101 176.743 176.600 0.070 0.000 1.018 447 K CA -0.430 55.922 56.287 0.108 0.000 0.981 447 K CB 0.523 33.067 32.500 0.074 0.000 0.933 447 K HN 0.601 nan 8.250 nan 0.000 0.477 448 K N 1.682 122.123 120.400 0.068 0.000 2.237 448 K HA 0.114 4.484 4.320 0.084 0.000 0.270 448 K C -0.887 175.718 176.600 0.009 0.000 1.015 448 K CA -0.067 56.241 56.287 0.035 0.000 0.949 448 K CB 1.020 33.548 32.500 0.046 0.000 0.976 448 K HN 0.606 nan 8.250 nan 0.000 0.472 449 S N 1.674 117.364 115.700 -0.016 0.000 2.627 449 S HA 0.139 4.659 4.470 0.084 0.000 0.268 449 S C -0.674 173.905 174.600 -0.035 0.000 1.130 449 S CA -0.711 57.473 58.200 -0.027 0.000 0.819 449 S CB 0.918 64.091 63.200 -0.046 0.000 1.100 449 S HN 0.700 nan 8.310 nan 0.000 0.465 450 D N 1.062 121.445 120.400 -0.029 0.000 2.106 450 D HA 0.212 4.902 4.640 0.084 0.000 0.203 450 D C 0.312 176.588 176.300 -0.039 0.000 0.977 450 D CA 1.178 55.162 54.000 -0.028 0.000 0.844 450 D CB -0.019 40.772 40.800 -0.016 0.000 1.002 450 D HN 0.301 nan 8.370 nan 0.000 0.461 451 K N 0.549 120.925 120.400 -0.040 0.000 2.118 451 K HA 0.357 4.727 4.320 0.084 0.000 0.267 451 K C -2.533 174.003 176.600 -0.107 0.000 0.991 451 K CA -2.078 54.181 56.287 -0.046 0.000 0.916 451 K CB 0.987 33.481 32.500 -0.011 0.000 1.041 451 K HN -0.200 nan 8.250 nan 0.000 0.455 452 P HA -0.017 nan 4.420 nan 0.000 0.268 452 P C -0.901 176.053 177.300 -0.576 0.000 1.208 452 P CA -0.186 62.706 63.100 -0.348 0.000 0.777 452 P CB 0.387 31.886 31.700 -0.335 0.000 0.875 453 L N 2.223 123.039 121.223 -0.680 0.000 2.313 453 L HA 0.521 4.912 4.340 0.084 0.000 0.268 453 L C -0.274 176.022 176.870 -0.956 0.000 1.010 453 L CA -0.809 53.645 54.840 -0.643 0.000 0.814 453 L CB 0.387 42.267 42.059 -0.299 0.000 1.304 453 L HN 0.410 nan 8.230 nan 0.000 0.441 454 Y N -1.023 119.237 120.300 -0.067 0.000 2.524 454 Y HA 0.620 5.220 4.550 0.083 0.000 0.347 454 Y C 0.794 176.672 175.900 -0.037 0.000 1.005 454 Y CA -0.242 57.825 58.100 -0.054 0.000 1.025 454 Y CB 1.619 40.059 38.460 -0.033 0.000 1.275 454 Y HN 0.834 nan 8.280 nan 0.000 0.460 455 G N 1.889 110.772 108.800 0.138 0.000 2.575 455 G HA2 -0.365 3.646 3.960 0.084 0.000 0.267 455 G HA3 -0.365 3.646 3.960 0.084 0.000 0.267 455 G C 0.623 175.608 174.900 0.142 0.000 1.264 455 G CA 0.366 45.548 45.100 0.137 0.000 0.935 455 G HN 0.712 nan 8.290 nan 0.000 0.568 456 N N 1.149 119.969 118.700 0.200 0.000 2.247 456 N HA -0.095 4.696 4.740 0.084 0.000 0.189 456 N C 1.524 177.166 175.510 0.220 0.000 1.009 456 N CA 1.837 55.077 53.050 0.316 0.000 0.872 456 N CB -0.428 38.175 38.487 0.193 0.000 0.980 456 N HN 0.575 nan 8.380 nan 0.000 0.436 457 D N 0.509 120.958 120.400 0.082 0.000 2.263 457 D HA -0.080 4.611 4.640 0.084 0.000 0.208 457 D C 1.731 177.997 176.300 -0.057 0.000 0.971 457 D CA 0.532 54.552 54.000 0.032 0.000 0.867 457 D CB -0.182 40.632 40.800 0.024 0.000 0.929 457 D HN 0.354 nan 8.370 nan 0.000 0.492 458 R N -0.536 119.826 120.500 -0.231 0.000 2.189 458 R HA 0.011 4.401 4.340 0.084 0.000 0.223 458 R C 0.109 176.188 176.300 -0.368 0.000 1.092 458 R CA 0.453 56.312 56.100 -0.402 0.000 0.989 458 R CB -0.039 29.862 30.300 -0.664 0.000 0.876 458 R HN 0.133 nan 8.270 nan 0.000 0.457 459 F N 0.762 120.765 119.950 0.089 0.000 2.450 459 F HA 0.303 4.885 4.527 0.092 0.000 0.332 459 F C 0.324 176.129 175.800 0.007 0.000 1.093 459 F CA -1.230 56.775 58.000 0.008 0.000 1.003 459 F CB 1.334 40.308 39.000 -0.044 0.000 1.151 459 F HN -0.039 nan 8.300 nan 0.000 0.474 460 E N 0.697 120.984 120.200 0.144 0.000 2.429 460 E HA 0.873 5.273 4.350 0.084 0.000 0.276 460 E C -0.628 175.809 176.600 -0.271 0.000 0.953 460 E CA -1.319 55.113 56.400 0.052 0.000 0.787 460 E CB 2.541 32.364 29.700 0.205 0.000 1.307 460 E HN 0.922 nan 8.360 nan 0.000 0.458 461 G N -0.172 108.207 108.800 -0.703 0.000 2.361 461 G HA2 -0.134 3.877 3.960 0.084 0.000 0.331 461 G HA3 -0.134 3.877 3.960 0.084 0.000 0.331 461 G C -0.573 173.509 174.900 -1.362 0.000 1.324 461 G CA -0.310 43.834 45.100 -1.593 0.000 0.984 461 G HN 0.641 nan 8.290 nan 0.000 0.586 462 Y N -0.045 119.365 120.300 -1.484 0.000 2.081 462 Y HA -0.164 4.445 4.550 0.098 0.000 0.280 462 Y C 2.999 178.757 175.900 -0.237 0.000 1.163 462 Y CA 3.228 60.973 58.100 -0.592 0.000 1.135 462 Y CB -0.421 37.981 38.460 -0.097 0.000 0.970 462 Y HN 0.549 nan 8.280 nan 0.000 0.498 463 C N -0.002 119.275 119.300 -0.038 0.000 2.448 463 C HA -0.077 4.434 4.460 0.084 0.000 0.280 463 C C 2.639 177.486 174.990 -0.239 0.000 1.398 463 C CA 0.215 59.157 59.018 -0.127 0.000 1.774 463 C CB -1.327 26.401 27.740 -0.020 0.000 1.888 463 C HN 0.586 nan 8.230 nan 0.000 0.519 464 I N 1.372 121.805 120.570 -0.227 0.000 2.286 464 I HA -0.103 4.117 4.170 0.084 0.000 0.245 464 I C 2.117 178.158 176.117 -0.127 0.000 1.104 464 I CA 1.683 62.890 61.300 -0.156 0.000 1.397 464 I CB -1.442 36.511 38.000 -0.079 0.000 1.072 464 I HN 0.284 nan 8.210 nan 0.000 0.417 465 D N 0.805 121.131 120.400 -0.124 0.000 2.117 465 D HA -0.169 4.522 4.640 0.084 0.000 0.197 465 D C 2.170 178.363 176.300 -0.178 0.000 0.987 465 D CA 0.878 54.837 54.000 -0.069 0.000 0.829 465 D CB -0.321 40.509 40.800 0.049 0.000 0.961 465 D HN 0.146 nan 8.370 nan 0.000 0.460 466 L N 0.668 121.695 121.223 -0.327 0.000 2.012 466 L HA -0.137 4.253 4.340 0.084 0.000 0.210 466 L C 2.095 178.812 176.870 -0.255 0.000 1.073 466 L CA 1.398 56.026 54.840 -0.354 0.000 0.748 466 L CB -0.856 40.877 42.059 -0.543 0.000 0.891 466 L HN 0.050 nan 8.230 nan 0.000 0.431 467 L N -0.408 120.654 121.223 -0.268 0.000 2.079 467 L HA -0.188 4.203 4.340 0.084 0.000 0.210 467 L C 2.637 179.325 176.870 -0.303 0.000 1.081 467 L CA 1.693 56.354 54.840 -0.298 0.000 0.752 467 L CB -0.673 41.143 42.059 -0.404 0.000 0.896 467 L HN 0.270 nan 8.230 nan 0.000 0.433 468 R N -0.682 119.705 120.500 -0.189 0.000 2.075 468 R HA -0.090 4.301 4.340 0.084 0.000 0.232 468 R C 2.107 178.342 176.300 -0.107 0.000 1.126 468 R CA 1.211 57.259 56.100 -0.086 0.000 0.963 468 R CB -0.329 29.977 30.300 0.010 0.000 0.858 468 R HN 0.445 nan 8.270 nan 0.000 0.435 469 E N 1.048 121.186 120.200 -0.104 0.000 2.077 469 E HA -0.157 4.244 4.350 0.084 0.000 0.193 469 E C 2.194 178.738 176.600 -0.093 0.000 0.989 469 E CA 0.969 57.320 56.400 -0.082 0.000 0.800 469 E CB -0.180 29.477 29.700 -0.070 0.000 0.746 469 E HN 0.329 nan 8.360 nan 0.000 0.452 470 L N 0.661 121.825 121.223 -0.098 0.000 2.042 470 L HA -0.190 4.201 4.340 0.084 0.000 0.210 470 L C 2.743 179.474 176.870 -0.232 0.000 1.076 470 L CA 1.293 56.117 54.840 -0.026 0.000 0.749 470 L CB -0.622 41.506 42.059 0.114 0.000 0.893 470 L HN 0.116 nan 8.230 nan 0.000 0.432 471 S N -0.656 114.709 115.700 -0.557 0.000 2.370 471 S HA -0.207 4.314 4.470 0.084 0.000 0.226 471 S C 1.969 176.297 174.600 -0.453 0.000 1.033 471 S CA 2.158 59.769 58.200 -0.983 0.000 1.011 471 S CB -0.232 62.668 63.200 -0.501 0.000 0.852 471 S HN 0.452 nan 8.310 nan 0.000 0.457 472 T N 2.011 116.431 114.554 -0.224 0.000 2.777 472 T HA 0.097 4.497 4.350 0.084 0.000 0.266 472 T C 1.734 176.388 174.700 -0.077 0.000 1.040 472 T CA 1.448 63.480 62.100 -0.114 0.000 1.141 472 T CB -0.275 68.554 68.868 -0.064 0.000 0.868 472 T HN 0.418 nan 8.240 nan 0.000 0.444 473 I N 0.415 120.948 120.570 -0.062 0.000 2.333 473 I HA -0.016 4.204 4.170 0.084 0.000 0.246 473 I C 2.085 178.219 176.117 0.028 0.000 1.106 473 I CA 1.112 62.408 61.300 -0.005 0.000 1.411 473 I CB -0.195 37.816 38.000 0.019 0.000 1.082 473 I HN 0.168 nan 8.210 nan 0.000 0.420 474 L N -0.053 121.200 121.223 0.049 0.000 2.307 474 L HA 0.200 4.591 4.340 0.084 0.000 0.211 474 L C 1.559 178.520 176.870 0.152 0.000 1.099 474 L CA 0.813 55.758 54.840 0.175 0.000 0.816 474 L CB -0.392 41.929 42.059 0.437 0.000 0.952 474 L HN 0.507 nan 8.230 nan 0.000 0.455 475 G N 0.899 109.699 108.800 0.000 0.000 2.131 475 G HA2 -0.279 3.731 3.960 0.084 0.000 0.223 475 G HA3 -0.279 3.731 3.960 0.084 0.000 0.223 475 G C 0.094 175.035 174.900 0.069 0.000 0.990 475 G CA 0.088 45.193 45.100 0.007 0.000 0.671 475 G HN 0.303 nan 8.290 nan 0.000 0.521 476 F N 1.176 121.195 119.950 0.114 0.000 2.378 476 F HA 0.857 5.319 4.527 -0.108 0.000 0.325 476 F C 0.535 176.419 175.800 0.139 0.000 1.097 476 F CA -0.762 57.308 58.000 0.118 0.000 1.079 476 F CB 0.808 39.866 39.000 0.097 0.000 1.240 476 F HN 0.310 nan 8.300 nan 0.000 0.519 477 T N 0.268 115.031 114.554 0.350 0.000 2.925 477 T HA 0.720 5.121 4.350 0.084 0.000 0.285 477 T C -1.183 173.731 174.700 0.357 0.000 1.021 477 T CA -0.551 61.673 62.100 0.207 0.000 1.042 477 T CB 1.471 70.369 68.868 0.051 0.000 1.037 477 T HN 0.949 nan 8.240 nan 0.000 0.481 478 Y N -1.387 119.007 120.300 0.156 0.000 2.597 478 Y HA 0.767 5.406 4.550 0.148 0.000 0.340 478 Y C -0.939 175.004 175.900 0.071 0.000 1.097 478 Y CA -1.340 56.837 58.100 0.129 0.000 1.037 478 Y CB 1.556 40.139 38.460 0.205 0.000 1.305 478 Y HN 0.883 nan 8.280 nan 0.000 0.463 479 E N 2.733 123.045 120.200 0.187 0.000 2.224 479 E HA 0.502 4.902 4.350 0.084 0.000 0.265 479 E C -1.569 175.132 176.600 0.167 0.000 0.878 479 E CA -0.790 55.689 56.400 0.130 0.000 0.759 479 E CB 1.441 31.183 29.700 0.070 0.000 1.164 479 E HN 0.784 nan 8.360 nan 0.000 0.414 480 I N 4.343 125.026 120.570 0.188 0.000 2.441 480 I HA 0.276 4.497 4.170 0.084 0.000 0.287 480 I C 0.278 176.397 176.117 0.003 0.000 1.049 480 I CA -0.101 61.215 61.300 0.027 0.000 1.381 480 I CB 0.749 38.679 38.000 -0.116 0.000 1.409 480 I HN 0.369 nan 8.210 nan 0.000 0.523 481 R N 6.464 126.913 120.500 -0.085 0.000 2.532 481 R HA 0.523 4.914 4.340 0.084 0.000 0.297 481 R C -1.235 174.996 176.300 -0.115 0.000 0.984 481 R CA -0.921 55.157 56.100 -0.037 0.000 0.884 481 R CB 1.933 32.226 30.300 -0.011 0.000 1.182 481 R HN 0.514 nan 8.270 nan 0.000 0.442 482 L N 2.781 123.964 121.223 -0.067 0.000 2.410 482 L HA 0.141 4.531 4.340 0.084 0.000 0.273 482 L C 0.755 177.584 176.870 -0.070 0.000 1.152 482 L CA -0.350 54.430 54.840 -0.100 0.000 0.855 482 L CB 0.955 43.006 42.059 -0.012 0.000 1.129 482 L HN 0.351 nan 8.230 nan 0.000 0.463 483 V N 4.122 123.970 119.914 -0.112 0.000 2.584 483 V HA -0.106 4.065 4.120 0.084 0.000 0.303 483 V C 1.263 177.330 176.094 -0.045 0.000 1.035 483 V CA 0.197 62.444 62.300 -0.088 0.000 1.172 483 V CB 0.856 32.603 31.823 -0.126 0.000 0.896 483 V HN 0.869 nan 8.190 nan 0.000 0.486 484 E N 3.836 124.024 120.200 -0.020 0.000 2.070 484 E HA -0.198 4.203 4.350 0.084 0.000 0.197 484 E C 1.503 178.106 176.600 0.006 0.000 1.004 484 E CA 2.056 58.458 56.400 0.003 0.000 0.805 484 E CB -0.178 29.528 29.700 0.009 0.000 0.744 484 E HN 1.050 nan 8.360 nan 0.000 0.451 485 D N -1.232 119.169 120.400 0.002 0.000 2.340 485 D HA 0.080 4.771 4.640 0.084 0.000 0.220 485 D C 0.977 177.283 176.300 0.009 0.000 1.039 485 D CA 0.643 54.651 54.000 0.013 0.000 0.866 485 D CB -0.201 40.613 40.800 0.023 0.000 0.913 485 D HN 0.195 nan 8.370 nan 0.000 0.523 486 G N 0.264 109.053 108.800 -0.017 0.000 2.249 486 G HA2 -0.331 3.680 3.960 0.084 0.000 0.273 486 G HA3 -0.331 3.680 3.960 0.084 0.000 0.273 486 G C -0.056 174.825 174.900 -0.033 0.000 1.036 486 G CA 0.457 45.536 45.100 -0.034 0.000 0.824 486 G HN 0.495 nan 8.290 nan 0.000 0.504 487 K N -1.813 118.563 120.400 -0.040 0.000 2.328 487 K HA 0.597 4.968 4.320 0.084 0.000 0.246 487 K C 0.586 177.158 176.600 -0.047 0.000 0.955 487 K CA -1.121 55.181 56.287 0.025 0.000 0.817 487 K CB 1.252 33.803 32.500 0.085 0.000 1.208 487 K HN -0.010 nan 8.250 nan 0.000 0.432 488 Y N 0.559 120.889 120.300 0.051 0.000 2.176 488 Y HA 0.090 4.688 4.550 0.080 0.000 0.291 488 Y C 1.138 177.097 175.900 0.098 0.000 1.122 488 Y CA 1.166 59.296 58.100 0.051 0.000 1.128 488 Y CB 0.455 38.945 38.460 0.050 0.000 1.005 488 Y HN 0.779 nan 8.280 nan 0.000 0.509 489 G N -0.829 108.158 108.800 0.312 0.000 2.380 489 G HA2 0.487 4.498 3.960 0.084 0.000 0.250 489 G HA3 0.487 4.498 3.960 0.084 0.000 0.250 489 G C -1.657 173.484 174.900 0.402 0.000 1.578 489 G CA -0.522 44.791 45.100 0.355 0.000 0.974 489 G HN 0.457 nan 8.290 nan 0.000 0.680 490 A N 1.761 124.720 122.820 0.232 0.000 2.569 490 A HA 0.941 5.311 4.320 0.084 0.000 0.290 490 A C -0.471 176.697 177.584 -0.694 0.000 1.136 490 A CA -0.543 51.395 52.037 -0.165 0.000 0.710 490 A CB 2.015 20.959 19.000 -0.094 0.000 1.303 490 A HN 1.124 nan 8.150 nan 0.000 0.413 491 Q N 0.641 119.771 119.800 -1.117 0.000 2.282 491 Q HA 0.368 4.759 4.340 0.084 0.000 0.260 491 Q C -1.213 174.466 176.000 -0.536 0.000 0.964 491 Q CA -0.655 54.412 55.803 -1.227 0.000 0.880 491 Q CB 1.323 29.180 28.738 -1.469 0.000 1.286 491 Q HN 0.715 nan 8.270 nan 0.000 0.445 492 D N 2.433 122.614 120.400 -0.366 0.000 2.390 492 D HA -0.024 4.667 4.640 0.084 0.000 0.249 492 D C 0.076 176.285 176.300 -0.151 0.000 1.144 492 D CA 0.072 53.961 54.000 -0.185 0.000 0.880 492 D CB 1.128 41.862 40.800 -0.110 0.000 1.182 492 D HN 0.557 nan 8.370 nan 0.000 0.451 493 D N 2.831 123.172 120.400 -0.099 0.000 2.117 493 D HA -0.157 4.534 4.640 0.084 0.000 0.197 493 D C 1.795 178.071 176.300 -0.041 0.000 0.987 493 D CA 0.761 54.722 54.000 -0.065 0.000 0.829 493 D CB -0.012 40.772 40.800 -0.027 0.000 0.961 493 D HN 0.305 nan 8.370 nan 0.000 0.460 494 V N 2.008 121.903 119.914 -0.031 0.000 2.302 494 V HA -0.167 4.004 4.120 0.084 0.000 0.243 494 V C 1.479 177.565 176.094 -0.013 0.000 1.036 494 V CA 2.229 64.520 62.300 -0.015 0.000 1.020 494 V CB -0.282 31.537 31.823 -0.008 0.000 0.657 494 V HN 0.178 nan 8.190 nan 0.000 0.453 495 N N -0.182 118.507 118.700 -0.019 0.000 2.325 495 N HA 0.240 5.031 4.740 0.084 0.000 0.182 495 N C 1.329 176.836 175.510 -0.006 0.000 1.088 495 N CA 1.058 54.104 53.050 -0.006 0.000 0.879 495 N CB 0.355 38.842 38.487 0.000 0.000 0.983 495 N HN 0.748 nan 8.380 nan 0.000 0.471 496 G N -0.474 108.302 108.800 -0.040 0.000 2.143 496 G HA2 -0.311 3.699 3.960 0.084 0.000 0.248 496 G HA3 -0.311 3.699 3.960 0.084 0.000 0.248 496 G C -0.464 174.420 174.900 -0.026 0.000 0.991 496 G CA 0.120 45.190 45.100 -0.049 0.000 0.689 496 G HN 0.486 nan 8.290 nan 0.000 0.522 497 Q N -1.132 118.651 119.800 -0.029 0.000 2.293 497 Q HA 0.460 4.851 4.340 0.084 0.000 0.251 497 Q C -0.058 175.928 176.000 -0.024 0.000 0.930 497 Q CA -0.391 55.440 55.803 0.047 0.000 0.893 497 Q CB 0.822 29.589 28.738 0.049 0.000 1.215 497 Q HN 0.407 nan 8.270 nan 0.000 0.425 498 W N 1.891 123.197 121.300 0.010 0.000 2.415 498 W HA 0.201 4.915 4.660 0.090 0.000 0.355 498 W C 0.479 177.004 176.519 0.011 0.000 1.161 498 W CA -0.103 57.248 57.345 0.010 0.000 1.315 498 W CB 0.671 30.133 29.460 0.004 0.000 1.261 498 W HN 0.696 nan 8.180 nan 0.000 0.636 499 N N -0.002 118.859 118.700 0.269 0.000 3.091 499 N HA 0.766 5.556 4.740 0.084 0.000 0.329 499 N C 0.362 175.976 175.510 0.172 0.000 1.430 499 N CA -0.066 53.084 53.050 0.167 0.000 0.755 499 N CB 0.063 38.608 38.487 0.097 0.000 1.626 499 N HN 0.747 nan 8.380 nan 0.000 0.614 500 G N -0.462 108.396 108.800 0.098 0.000 2.601 500 G HA2 -0.314 3.697 3.960 0.084 0.000 0.261 500 G HA3 -0.314 3.697 3.960 0.084 0.000 0.261 500 G C 0.686 175.598 174.900 0.020 0.000 1.289 500 G CA 0.557 45.691 45.100 0.057 0.000 0.920 500 G HN 0.687 nan 8.290 nan 0.000 0.571 501 M N -0.483 119.102 119.600 -0.024 0.000 2.202 501 M HA -0.119 4.411 4.480 0.084 0.000 0.262 501 M C 2.734 178.992 176.300 -0.071 0.000 1.063 501 M CA 1.974 57.232 55.300 -0.069 0.000 1.097 501 M CB -0.510 32.026 32.600 -0.106 0.000 1.382 501 M HN 0.383 nan 8.290 nan 0.000 0.413 502 V N -0.023 119.875 119.914 -0.026 0.000 2.295 502 V HA -0.260 3.910 4.120 0.084 0.000 0.246 502 V C 2.391 178.405 176.094 -0.134 0.000 1.049 502 V CA 1.976 64.198 62.300 -0.129 0.000 1.024 502 V CB -0.750 30.984 31.823 -0.149 0.000 0.648 502 V HN 0.413 nan 8.190 nan 0.000 0.447 503 R N 0.631 121.137 120.500 0.010 0.000 2.081 503 R HA -0.141 4.249 4.340 0.084 0.000 0.235 503 R C 2.193 178.476 176.300 -0.027 0.000 1.131 503 R CA 1.575 57.695 56.100 0.034 0.000 0.960 503 R CB -0.623 29.746 30.300 0.115 0.000 0.856 503 R HN 0.506 nan 8.270 nan 0.000 0.436 504 E N 0.477 120.653 120.200 -0.041 0.000 2.114 504 E HA -0.232 4.169 4.350 0.084 0.000 0.199 504 E C 2.044 178.577 176.600 -0.112 0.000 1.008 504 E CA 1.614 57.976 56.400 -0.063 0.000 0.810 504 E CB -0.303 29.352 29.700 -0.074 0.000 0.739 504 E HN 0.418 nan 8.360 nan 0.000 0.456 505 L N 0.259 121.381 121.223 -0.168 0.000 2.072 505 L HA -0.095 4.296 4.340 0.084 0.000 0.205 505 L C 2.582 179.274 176.870 -0.297 0.000 1.079 505 L CA 0.606 55.292 54.840 -0.258 0.000 0.752 505 L CB -0.303 41.578 42.059 -0.296 0.000 0.906 505 L HN 0.079 nan 8.230 nan 0.000 0.436 506 I N -0.002 120.441 120.570 -0.212 0.000 2.226 506 I HA -0.282 3.938 4.170 0.084 0.000 0.245 506 I C 1.435 177.547 176.117 -0.007 0.000 1.100 506 I CA 1.257 62.471 61.300 -0.144 0.000 1.374 506 I CB -0.311 37.616 38.000 -0.123 0.000 1.057 506 I HN 0.249 nan 8.210 nan 0.000 0.413 507 D N -0.552 119.853 120.400 0.008 0.000 2.349 507 D HA -0.036 4.654 4.640 0.084 0.000 0.224 507 D C 0.215 176.607 176.300 0.154 0.000 1.029 507 D CA 0.404 54.454 54.000 0.083 0.000 0.879 507 D CB -0.276 40.551 40.800 0.046 0.000 0.906 507 D HN 0.319 nan 8.370 nan 0.000 0.528 508 H N -1.299 117.742 119.070 -0.050 0.000 2.820 508 H HA -0.162 4.447 4.556 0.088 0.000 0.295 508 H C 0.853 176.155 175.328 -0.043 0.000 1.187 508 H CA 0.804 56.822 56.048 -0.050 0.000 1.144 508 H CB -1.598 28.142 29.762 -0.037 0.000 1.354 508 H HN 0.108 nan 8.280 nan 0.000 0.395 509 K N -0.428 119.981 120.400 0.016 0.000 2.404 509 K HA 0.528 4.899 4.320 0.084 0.000 0.194 509 K C 0.459 177.038 176.600 -0.036 0.000 1.023 509 K CA 0.673 56.960 56.287 0.000 0.000 1.094 509 K CB 0.898 33.398 32.500 -0.000 0.000 0.841 509 K HN 0.372 nan 8.250 nan 0.000 0.523 510 A N 0.076 122.850 122.820 -0.077 0.000 2.515 510 A HA 0.283 4.654 4.320 0.084 0.000 0.298 510 A C -0.603 176.891 177.584 -0.150 0.000 1.059 510 A CA -0.771 51.202 52.037 -0.107 0.000 0.698 510 A CB 1.220 20.146 19.000 -0.123 0.000 1.289 510 A HN 0.005 nan 8.150 nan 0.000 0.404 511 D N 0.221 120.522 120.400 -0.165 0.000 2.240 511 D HA 0.159 4.850 4.640 0.084 0.000 0.206 511 D C 0.106 176.243 176.300 -0.271 0.000 0.963 511 D CA 1.303 55.174 54.000 -0.216 0.000 0.863 511 D CB 0.324 40.966 40.800 -0.263 0.000 0.973 511 D HN 0.427 nan 8.370 nan 0.000 0.501 512 L N -0.240 120.823 121.223 -0.267 0.000 2.424 512 L HA 0.556 4.947 4.340 0.084 0.000 0.258 512 L C -1.161 175.582 176.870 -0.212 0.000 0.995 512 L CA -1.008 53.674 54.840 -0.263 0.000 0.821 512 L CB 2.533 44.395 42.059 -0.328 0.000 1.383 512 L HN -0.253 nan 8.230 nan 0.000 0.410 513 A N 2.054 124.764 122.820 -0.185 0.000 2.285 513 A HA 0.727 5.098 4.320 0.084 0.000 0.310 513 A C -0.918 176.604 177.584 -0.102 0.000 1.266 513 A CA -0.435 51.512 52.037 -0.150 0.000 0.832 513 A CB 1.035 19.951 19.000 -0.141 0.000 1.163 513 A HN 0.336 nan 8.150 nan 0.000 0.499 514 V N 2.227 122.062 119.914 -0.132 0.000 2.313 514 V HA 0.785 4.956 4.120 0.084 0.000 0.278 514 V C 0.346 176.369 176.094 -0.118 0.000 1.017 514 V CA 0.581 62.811 62.300 -0.116 0.000 0.823 514 V CB 0.348 32.057 31.823 -0.190 0.000 1.010 514 V HN 1.465 nan 8.190 nan 0.000 0.443 515 A N 6.575 129.374 122.820 -0.036 0.000 2.490 515 A HA 0.776 5.146 4.320 0.084 0.000 0.292 515 A C -3.092 174.429 177.584 -0.105 0.000 1.047 515 A CA -0.906 51.077 52.037 -0.091 0.000 0.632 515 A CB 1.368 20.277 19.000 -0.152 0.000 1.323 515 A HN 0.443 nan 8.150 nan 0.000 0.448 516 P HA 0.317 nan 4.420 nan 0.000 0.241 516 P C -0.860 175.991 177.300 -0.748 0.000 1.760 516 P CA 0.242 62.587 63.100 -1.257 0.000 1.081 516 P CB -0.327 30.259 31.700 -1.858 0.000 1.975 517 L N 2.372 123.451 121.223 -0.240 0.000 2.262 517 L HA 0.574 4.964 4.340 0.084 0.000 0.288 517 L C 0.058 177.033 176.870 0.176 0.000 1.035 517 L CA -0.813 54.090 54.840 0.104 0.000 0.820 517 L CB 0.874 43.070 42.059 0.228 0.000 1.204 517 L HN 0.176 nan 8.230 nan 0.000 0.424 518 A N 6.185 129.089 122.820 0.141 0.000 2.488 518 A HA 0.371 4.741 4.320 0.084 0.000 0.249 518 A C 0.152 177.567 177.584 -0.282 0.000 1.083 518 A CA -0.258 51.794 52.037 0.024 0.000 0.768 518 A CB -0.358 18.632 19.000 -0.016 0.000 1.017 518 A HN 0.741 nan 8.150 nan 0.000 0.496 519 I N 3.229 123.463 120.570 -0.560 0.000 2.505 519 I HA 0.222 4.442 4.170 0.084 0.000 0.287 519 I C 0.908 176.736 176.117 -0.482 0.000 1.104 519 I CA 0.520 61.213 61.300 -1.012 0.000 1.387 519 I CB 0.295 37.830 38.000 -0.774 0.000 1.404 519 I HN 0.797 nan 8.210 nan 0.000 0.528 520 T N 1.996 116.334 114.554 -0.359 0.000 2.896 520 T HA 0.322 4.722 4.350 0.084 0.000 0.297 520 T C 0.683 175.367 174.700 -0.027 0.000 1.108 520 T CA -0.741 61.282 62.100 -0.128 0.000 1.004 520 T CB 1.254 70.058 68.868 -0.107 0.000 1.159 520 T HN 0.531 nan 8.240 nan 0.000 0.499 521 Y N 1.691 121.996 120.300 0.008 0.000 2.293 521 Y HA 0.064 4.664 4.550 0.084 0.000 0.291 521 Y C 2.151 178.107 175.900 0.092 0.000 1.137 521 Y CA 1.261 59.384 58.100 0.037 0.000 1.202 521 Y CB -1.362 37.110 38.460 0.020 0.000 0.990 521 Y HN 0.415 nan 8.280 nan 0.000 0.537 522 V N -0.331 119.358 119.914 -0.376 0.000 2.515 522 V HA -0.123 4.047 4.120 0.084 0.000 0.250 522 V C 2.229 178.428 176.094 0.176 0.000 1.058 522 V CA 1.639 63.909 62.300 -0.050 0.000 1.064 522 V CB -0.786 30.984 31.823 -0.087 0.000 0.675 522 V HN 0.352 nan 8.190 nan 0.000 0.461 523 R N -0.023 120.550 120.500 0.121 0.000 2.093 523 R HA 0.022 4.413 4.340 0.084 0.000 0.224 523 R C 2.402 178.740 176.300 0.063 0.000 1.101 523 R CA 1.170 57.274 56.100 0.006 0.000 0.979 523 R CB -0.274 30.149 30.300 0.205 0.000 0.877 523 R HN 0.521 nan 8.270 nan 0.000 0.441 524 E N 1.005 121.324 120.200 0.199 0.000 2.265 524 E HA -0.159 4.241 4.350 0.084 0.000 0.196 524 E C 1.443 178.093 176.600 0.083 0.000 0.996 524 E CA 0.975 57.491 56.400 0.192 0.000 0.832 524 E CB 0.111 29.927 29.700 0.192 0.000 0.756 524 E HN 0.322 nan 8.360 nan 0.000 0.491 525 K N 0.369 120.816 120.400 0.077 0.000 2.365 525 K HA -0.067 4.303 4.320 0.084 0.000 0.199 525 K C 2.035 178.631 176.600 -0.006 0.000 1.045 525 K CA 1.109 57.435 56.287 0.065 0.000 0.962 525 K CB 0.304 32.878 32.500 0.124 0.000 0.759 525 K HN 0.088 nan 8.250 nan 0.000 0.469 526 V N -2.212 117.632 119.914 -0.116 0.000 3.539 526 V HA 0.276 4.447 4.120 0.084 0.000 0.262 526 V C 0.583 176.514 176.094 -0.272 0.000 1.381 526 V CA -0.419 61.749 62.300 -0.221 0.000 1.060 526 V CB -0.257 31.307 31.823 -0.432 0.000 0.842 526 V HN 0.155 nan 8.190 nan 0.000 0.445 527 I N -2.564 117.830 120.570 -0.292 0.000 3.322 527 I HA 0.800 5.020 4.170 0.084 0.000 0.313 527 I C -1.444 174.506 176.117 -0.280 0.000 1.129 527 I CA -0.832 60.268 61.300 -0.333 0.000 0.963 527 I CB 2.054 39.757 38.000 -0.495 0.000 1.273 527 I HN -0.181 nan 8.210 nan 0.000 0.473 528 D N 0.889 121.091 120.400 -0.331 0.000 2.228 528 D HA 0.631 5.322 4.640 0.084 0.000 0.247 528 D C -1.388 174.663 176.300 -0.414 0.000 0.995 528 D CA 0.162 54.033 54.000 -0.214 0.000 0.903 528 D CB 1.982 42.715 40.800 -0.112 0.000 1.205 528 D HN 0.349 nan 8.370 nan 0.000 0.459 529 F N 0.023 119.960 119.950 -0.021 0.000 2.563 529 F HA 0.287 4.858 4.527 0.074 0.000 0.316 529 F C 0.912 176.725 175.800 0.022 0.000 1.076 529 F CA -0.923 57.077 58.000 0.001 0.000 0.921 529 F CB 1.591 40.592 39.000 0.000 0.000 1.209 529 F HN 0.149 nan 8.300 nan 0.000 0.462 530 S N 1.747 117.591 115.700 0.240 0.000 2.608 530 S HA 0.333 4.854 4.470 0.084 0.000 0.261 530 S C -0.028 174.679 174.600 0.177 0.000 1.314 530 S CA -1.007 57.303 58.200 0.184 0.000 0.992 530 S CB 0.532 63.846 63.200 0.190 0.000 0.935 530 S HN 0.407 nan 8.310 nan 0.000 0.564 531 K N 1.393 121.870 120.400 0.128 0.000 2.440 531 K HA 0.210 4.580 4.320 0.084 0.000 0.270 531 K C -2.513 174.146 176.600 0.099 0.000 0.980 531 K CA -1.460 54.880 56.287 0.088 0.000 0.953 531 K CB -0.690 31.854 32.500 0.073 0.000 0.925 531 K HN 0.483 nan 8.250 nan 0.000 0.497 532 P HA 0.028 nan 4.420 nan 0.000 0.271 532 P C 0.138 177.455 177.300 0.028 0.000 1.216 532 P CA -0.028 63.030 63.100 -0.070 0.000 0.771 532 P CB 0.081 31.693 31.700 -0.145 0.000 0.864 533 F N 0.934 120.958 119.950 0.123 0.000 2.749 533 F HA 0.508 5.117 4.527 0.137 0.000 0.300 533 F C 0.440 176.334 175.800 0.157 0.000 1.103 533 F CA -0.199 57.897 58.000 0.160 0.000 1.342 533 F CB 0.099 39.233 39.000 0.223 0.000 1.098 533 F HN 0.110 nan 8.300 nan 0.000 0.586 534 M N 1.313 120.792 119.600 -0.201 0.000 2.414 534 M HA 0.385 4.915 4.480 0.084 0.000 0.287 534 M C -1.286 174.803 176.300 -0.353 0.000 1.181 534 M CA -0.451 54.742 55.300 -0.179 0.000 0.933 534 M CB 2.237 34.779 32.600 -0.096 0.000 1.732 534 M HN 0.154 nan 8.290 nan 0.000 0.486 535 T N 2.102 116.485 114.554 -0.285 0.000 2.940 535 T HA 0.928 5.328 4.350 0.084 0.000 0.288 535 T C -0.497 173.998 174.700 -0.341 0.000 1.033 535 T CA -0.617 61.297 62.100 -0.310 0.000 1.033 535 T CB 1.733 70.482 68.868 -0.199 0.000 1.079 535 T HN 0.877 nan 8.240 nan 0.000 0.496 536 L N -1.905 119.109 121.223 -0.349 0.000 3.048 536 L HA 0.964 5.355 4.340 0.084 0.000 0.290 536 L C -0.557 176.147 176.870 -0.277 0.000 0.967 536 L CA -1.109 53.541 54.840 -0.318 0.000 1.033 536 L CB 0.892 42.692 42.059 -0.431 0.000 1.616 536 L HN 1.159 nan 8.230 nan 0.000 0.357 537 G N -0.171 108.481 108.800 -0.246 0.000 2.667 537 G HA2 0.592 4.603 3.960 0.084 0.000 0.294 537 G HA3 0.592 4.603 3.960 0.084 0.000 0.294 537 G C -1.493 173.263 174.900 -0.241 0.000 1.467 537 G CA -0.856 44.093 45.100 -0.252 0.000 0.852 537 G HN 0.717 nan 8.290 nan 0.000 0.521 538 I N 1.151 121.528 120.570 -0.321 0.000 2.752 538 I HA 0.392 4.613 4.170 0.084 0.000 0.287 538 I C 0.931 176.916 176.117 -0.220 0.000 1.188 538 I CA 0.698 61.820 61.300 -0.297 0.000 1.427 538 I CB 1.367 39.092 38.000 -0.458 0.000 1.365 538 I HN 0.474 nan 8.210 nan 0.000 0.585 539 S N 5.192 120.805 115.700 -0.146 0.000 2.843 539 S HA 0.672 5.193 4.470 0.084 0.000 0.301 539 S C -1.057 173.500 174.600 -0.071 0.000 1.206 539 S CA -0.670 57.474 58.200 -0.094 0.000 0.875 539 S CB 1.062 64.228 63.200 -0.058 0.000 1.248 539 S HN 0.380 nan 8.310 nan 0.000 0.555 540 I N 2.250 122.799 120.570 -0.035 0.000 2.406 540 I HA 0.483 4.703 4.170 0.084 0.000 0.290 540 I C -1.153 174.998 176.117 0.056 0.000 0.999 540 I CA -0.666 60.621 61.300 -0.021 0.000 1.124 540 I CB 1.772 39.745 38.000 -0.043 0.000 1.289 540 I HN 0.395 nan 8.210 nan 0.000 0.441 541 L N 8.129 129.420 121.223 0.113 0.000 2.282 541 L HA 0.569 4.959 4.340 0.084 0.000 0.288 541 L C -1.310 175.743 176.870 0.305 0.000 1.033 541 L CA 0.090 55.056 54.840 0.210 0.000 0.807 541 L CB 0.783 43.009 42.059 0.278 0.000 1.209 541 L HN 0.490 nan 8.230 nan 0.000 0.423 542 Y N 3.666 124.020 120.300 0.090 0.000 2.840 542 Y HA 0.587 5.187 4.550 0.084 0.000 0.324 542 Y C -0.611 175.331 175.900 0.069 0.000 1.378 542 Y CA -1.413 56.734 58.100 0.078 0.000 1.077 542 Y CB 1.345 39.829 38.460 0.040 0.000 1.361 542 Y HN 0.608 nan 8.280 nan 0.000 0.459 543 R N 1.757 121.891 120.500 -0.610 0.000 2.543 543 R HA 0.448 4.838 4.340 0.084 0.000 0.268 543 R C -0.506 175.637 176.300 -0.261 0.000 1.067 543 R CA -0.884 54.972 56.100 -0.405 0.000 1.142 543 R CB 0.828 30.844 30.300 -0.474 0.000 1.110 543 R HN 0.487 nan 8.270 nan 0.000 0.549 668 I N 1.564 122.178 120.570 0.075 0.000 2.471 668 I HA 0.129 4.349 4.170 0.084 0.000 0.286 668 I C 0.662 176.795 176.117 0.028 0.000 1.079 668 I CA 0.646 61.959 61.300 0.021 0.000 1.398 668 I CB 1.043 39.019 38.000 -0.040 0.000 1.403 668 I HN 0.043 nan 8.210 nan 0.000 0.530 669 D N 2.775 123.173 120.400 -0.004 0.000 2.514 669 D HA 0.090 4.780 4.640 0.084 0.000 0.225 669 D C 0.142 176.437 176.300 -0.007 0.000 1.159 669 D CA 0.407 54.410 54.000 0.006 0.000 0.823 669 D CB 0.883 41.688 40.800 0.007 0.000 1.097 669 D HN 0.649 nan 8.370 nan 0.000 0.519 670 S N -1.785 113.898 115.700 -0.030 0.000 2.636 670 S HA 0.610 5.131 4.470 0.084 0.000 0.268 670 S C 0.967 175.536 174.600 -0.052 0.000 1.159 670 S CA -0.156 58.030 58.200 -0.023 0.000 0.815 670 S CB 0.905 64.102 63.200 -0.004 0.000 1.130 670 S HN -0.106 nan 8.310 nan 0.000 0.471 671 A N 0.824 123.643 122.820 -0.003 0.000 1.908 671 A HA -0.089 4.282 4.320 0.084 0.000 0.218 671 A C 1.697 179.255 177.584 -0.045 0.000 1.181 671 A CA 2.504 54.541 52.037 -0.000 0.000 0.627 671 A CB -1.600 17.542 19.000 0.237 0.000 0.818 671 A HN 0.979 nan 8.150 nan 0.000 0.445 672 D N -0.120 120.273 120.400 -0.011 0.000 2.133 672 D HA -0.179 4.511 4.640 0.084 0.000 0.195 672 D C 1.277 177.531 176.300 -0.077 0.000 0.997 672 D CA 1.673 55.649 54.000 -0.041 0.000 0.840 672 D CB -0.169 40.610 40.800 -0.034 0.000 0.947 672 D HN 0.403 nan 8.370 nan 0.000 0.452 673 D N -0.462 119.886 120.400 -0.087 0.000 2.117 673 D HA -0.110 4.580 4.640 0.084 0.000 0.197 673 D C 2.240 178.443 176.300 -0.161 0.000 0.987 673 D CA 0.553 54.493 54.000 -0.101 0.000 0.829 673 D CB -0.230 40.518 40.800 -0.086 0.000 0.961 673 D HN 0.337 nan 8.370 nan 0.000 0.460 674 L N 0.502 121.568 121.223 -0.262 0.000 2.109 674 L HA -0.071 4.319 4.340 0.084 0.000 0.207 674 L C 2.507 179.142 176.870 -0.392 0.000 1.086 674 L CA 0.917 55.499 54.840 -0.429 0.000 0.760 674 L CB -0.361 41.236 42.059 -0.770 0.000 0.910 674 L HN -0.035 nan 8.230 nan 0.000 0.437 675 A N 1.105 123.750 122.820 -0.293 0.000 1.933 675 A HA -0.192 4.179 4.320 0.084 0.000 0.218 675 A C 1.978 179.527 177.584 -0.059 0.000 1.175 675 A CA 1.594 53.550 52.037 -0.135 0.000 0.628 675 A CB -0.398 18.578 19.000 -0.040 0.000 0.814 675 A HN 0.528 nan 8.150 nan 0.000 0.444 676 K N -0.250 120.109 120.400 -0.068 0.000 2.520 676 K HA 0.193 4.563 4.320 0.084 0.000 0.205 676 K C -0.171 176.410 176.600 -0.032 0.000 1.035 676 K CA -0.014 56.253 56.287 -0.034 0.000 1.188 676 K CB -0.142 32.341 32.500 -0.030 0.000 0.894 676 K HN 0.614 nan 8.250 nan 0.000 0.497 677 Q N -1.173 118.598 119.800 -0.049 0.000 2.648 677 Q HA 0.299 4.689 4.340 0.084 0.000 0.300 677 Q C -0.009 175.962 176.000 -0.048 0.000 0.954 677 Q CA -0.798 54.985 55.803 -0.033 0.000 0.757 677 Q CB 1.148 29.864 28.738 -0.036 0.000 1.482 677 Q HN 0.050 nan 8.270 nan 0.000 0.437 678 T N -4.233 110.317 114.554 -0.006 0.000 3.009 678 T HA 0.214 4.615 4.350 0.084 0.000 0.267 678 T C 1.126 175.870 174.700 0.074 0.000 0.942 678 T CA 0.214 62.334 62.100 0.033 0.000 0.883 678 T CB 0.041 68.994 68.868 0.142 0.000 1.192 678 T HN 0.594 nan 8.240 nan 0.000 0.524 679 K N 1.553 121.984 120.400 0.052 0.000 2.009 679 K HA 0.059 4.430 4.320 0.084 0.000 0.210 679 K C 0.386 177.038 176.600 0.087 0.000 1.049 679 K CA 0.939 57.267 56.287 0.069 0.000 0.929 679 K CB -0.333 32.200 32.500 0.056 0.000 0.714 679 K HN 0.434 nan 8.250 nan 0.000 0.440 680 I N 2.910 123.515 120.570 0.057 0.000 2.363 680 I HA 0.017 4.237 4.170 0.084 0.000 0.292 680 I C 0.058 176.220 176.117 0.075 0.000 1.075 680 I CA -0.125 61.215 61.300 0.068 0.000 1.333 680 I CB 0.994 38.981 38.000 -0.022 0.000 1.415 680 I HN 0.240 nan 8.210 nan 0.000 0.502 681 E N 6.262 126.561 120.200 0.164 0.000 2.374 681 E HA 0.368 4.769 4.350 0.084 0.000 0.260 681 E C -1.351 175.277 176.600 0.046 0.000 1.101 681 E CA -0.255 56.267 56.400 0.205 0.000 0.907 681 E CB 1.211 31.134 29.700 0.371 0.000 1.014 681 E HN 0.495 nan 8.360 nan 0.000 0.427 682 Y N -2.137 118.147 120.300 -0.026 0.000 2.624 682 Y HA 0.717 5.317 4.550 0.084 0.000 0.334 682 Y C -0.289 175.584 175.900 -0.045 0.000 1.155 682 Y CA -0.946 56.922 58.100 -0.386 0.000 1.046 682 Y CB 1.322 39.561 38.460 -0.368 0.000 1.316 682 Y HN 0.604 nan 8.280 nan 0.000 0.457 683 G N 0.013 108.854 108.800 0.069 0.000 2.561 683 G HA2 0.834 4.844 3.960 0.084 0.000 0.310 683 G HA3 0.834 4.844 3.960 0.084 0.000 0.310 683 G C -1.991 173.110 174.900 0.334 0.000 1.292 683 G CA -0.405 44.863 45.100 0.279 0.000 0.811 683 G HN 1.468 nan 8.290 nan 0.000 0.482 684 A N -1.510 121.540 122.820 0.383 0.000 2.588 684 A HA 0.792 5.162 4.320 0.084 0.000 0.290 684 A C -0.888 176.962 177.584 0.444 0.000 1.136 684 A CA -0.448 51.769 52.037 0.300 0.000 0.681 684 A CB 1.034 20.108 19.000 0.124 0.000 1.282 684 A HN 1.545 nan 8.150 nan 0.000 0.421 685 V N 1.594 121.724 119.914 0.361 0.000 2.572 685 V HA 0.133 4.304 4.120 0.084 0.000 0.291 685 V C 0.778 177.005 176.094 0.222 0.000 1.039 685 V CA 0.159 62.648 62.300 0.314 0.000 1.055 685 V CB 0.813 32.785 31.823 0.250 0.000 0.969 685 V HN 0.880 nan 8.190 nan 0.000 0.482 686 E N 3.825 124.147 120.200 0.204 0.000 2.384 686 E HA 0.055 4.456 4.350 0.084 0.000 0.266 686 E C -0.090 176.602 176.600 0.154 0.000 1.012 686 E CA -0.204 56.299 56.400 0.172 0.000 0.901 686 E CB 0.253 30.038 29.700 0.141 0.000 0.967 686 E HN 0.762 nan 8.360 nan 0.000 0.435 687 D N 1.962 122.440 120.400 0.130 0.000 2.800 687 D HA -0.144 4.547 4.640 0.084 0.000 0.232 687 D C -0.303 176.079 176.300 0.136 0.000 1.137 687 D CA 1.312 55.377 54.000 0.107 0.000 0.718 687 D CB -1.343 39.520 40.800 0.106 0.000 1.084 687 D HN 0.520 nan 8.370 nan 0.000 0.432 688 G N -1.568 107.295 108.800 0.104 0.000 2.735 688 G HA2 0.653 4.664 3.960 0.084 0.000 0.301 688 G HA3 0.653 4.664 3.960 0.084 0.000 0.301 688 G C 1.034 175.949 174.900 0.025 0.000 1.279 688 G CA -0.039 45.089 45.100 0.047 0.000 1.019 688 G HN 0.163 nan 8.290 nan 0.000 0.497 689 A N -0.798 122.008 122.820 -0.023 0.000 1.969 689 A HA 0.050 4.420 4.320 0.084 0.000 0.218 689 A C 2.363 179.954 177.584 0.011 0.000 1.169 689 A CA 2.476 54.508 52.037 -0.010 0.000 0.635 689 A CB -0.828 18.148 19.000 -0.041 0.000 0.810 689 A HN 0.559 nan 8.150 nan 0.000 0.445 690 T N -0.349 114.206 114.554 0.001 0.000 2.737 690 T HA -0.149 4.251 4.350 0.084 0.000 0.265 690 T C 1.972 176.829 174.700 0.261 0.000 1.038 690 T CA 1.529 63.676 62.100 0.077 0.000 1.144 690 T CB -0.281 68.593 68.868 0.009 0.000 0.866 690 T HN 0.467 nan 8.240 nan 0.000 0.434 691 M N 1.011 120.721 119.600 0.184 0.000 2.108 691 M HA -0.158 4.372 4.480 0.084 0.000 0.261 691 M C 2.120 178.420 176.300 0.000 0.000 1.066 691 M CA 1.671 57.089 55.300 0.196 0.000 1.107 691 M CB -0.633 32.075 32.600 0.181 0.000 1.356 691 M HN 0.221 nan 8.290 nan 0.000 0.406 692 T N 0.456 114.990 114.554 -0.033 0.000 2.833 692 T HA -0.164 4.237 4.350 0.084 0.000 0.269 692 T C 1.312 175.919 174.700 -0.154 0.000 1.054 692 T CA 1.499 63.508 62.100 -0.151 0.000 1.135 692 T CB -0.563 68.243 68.868 -0.103 0.000 0.869 692 T HN 0.514 nan 8.240 nan 0.000 0.466 693 F N 1.202 121.044 119.950 -0.180 0.000 2.102 693 F HA -0.070 4.507 4.527 0.085 0.000 0.298 693 F C 1.699 177.317 175.800 -0.302 0.000 1.105 693 F CA 1.228 59.081 58.000 -0.244 0.000 1.239 693 F CB -0.491 38.321 39.000 -0.315 0.000 0.991 693 F HN 0.088 nan 8.300 nan 0.000 0.474 694 F N 0.952 120.832 119.950 -0.118 0.000 2.146 694 F HA -0.118 4.459 4.527 0.084 0.000 0.298 694 F C 2.555 178.026 175.800 -0.549 0.000 1.096 694 F CA 1.881 59.783 58.000 -0.164 0.000 1.275 694 F CB -0.809 38.312 39.000 0.201 0.000 1.008 694 F HN -0.093 nan 8.300 nan 0.000 0.480 695 K N 0.242 120.083 120.400 -0.932 0.000 2.152 695 K HA -0.181 4.189 4.320 0.084 0.000 0.206 695 K C 1.603 177.784 176.600 -0.699 0.000 1.048 695 K CA 1.255 56.590 56.287 -1.588 0.000 0.933 695 K CB 0.100 31.790 32.500 -1.351 0.000 0.721 695 K HN -0.011 nan 8.250 nan 0.000 0.447 696 K N 0.276 120.397 120.400 -0.465 0.000 2.361 696 K HA 0.096 4.467 4.320 0.084 0.000 0.194 696 K C 0.512 176.960 176.600 -0.252 0.000 1.032 696 K CA 0.076 56.199 56.287 -0.272 0.000 1.048 696 K CB 0.602 32.997 32.500 -0.174 0.000 0.842 696 K HN -0.029 nan 8.250 nan 0.000 0.526 697 S N 1.186 116.665 115.700 -0.369 0.000 2.549 697 S HA 0.113 4.633 4.470 0.084 0.000 0.279 697 S C 0.708 175.231 174.600 -0.129 0.000 1.321 697 S CA -0.038 57.958 58.200 -0.341 0.000 1.054 697 S CB 0.611 63.519 63.200 -0.487 0.000 0.899 697 S HN 0.115 nan 8.310 nan 0.000 0.497 698 K N 3.406 123.746 120.400 -0.101 0.000 2.358 698 K HA 0.299 4.670 4.320 0.084 0.000 0.200 698 K C -0.181 176.389 176.600 -0.049 0.000 1.030 698 K CA -0.032 56.225 56.287 -0.049 0.000 1.097 698 K CB 0.219 32.692 32.500 -0.046 0.000 0.862 698 K HN 0.588 nan 8.250 nan 0.000 0.534 699 I N 1.346 121.876 120.570 -0.067 0.000 2.598 699 I HA -0.111 4.109 4.170 0.084 0.000 0.284 699 I C 1.752 177.790 176.117 -0.131 0.000 1.140 699 I CA 0.043 61.270 61.300 -0.121 0.000 1.420 699 I CB 1.381 39.272 38.000 -0.182 0.000 1.387 699 I HN 0.113 nan 8.210 nan 0.000 0.553 700 S N 3.651 119.275 115.700 -0.127 0.000 2.359 700 S HA -0.196 4.325 4.470 0.084 0.000 0.224 700 S C 1.893 176.455 174.600 -0.064 0.000 1.035 700 S CA 2.405 60.563 58.200 -0.069 0.000 1.018 700 S CB -0.076 63.088 63.200 -0.060 0.000 0.876 700 S HN 0.840 nan 8.310 nan 0.000 0.448 701 T N 0.795 115.234 114.554 -0.191 0.000 2.720 701 T HA -0.093 4.307 4.350 0.084 0.000 0.268 701 T C 1.402 176.166 174.700 0.105 0.000 1.037 701 T CA 1.767 63.785 62.100 -0.137 0.000 1.144 701 T CB -0.446 68.234 68.868 -0.314 0.000 0.864 701 T HN 0.551 nan 8.240 nan 0.000 0.444 702 Y N 1.025 121.421 120.300 0.160 0.000 2.365 702 Y HA 0.122 4.723 4.550 0.086 0.000 0.293 702 Y C 2.261 178.367 175.900 0.344 0.000 1.119 702 Y CA -0.307 57.971 58.100 0.298 0.000 1.203 702 Y CB -1.025 37.460 38.460 0.041 0.000 1.026 702 Y HN 0.291 nan 8.280 nan 0.000 0.549 703 D N 0.459 121.046 120.400 0.312 0.000 2.117 703 D HA -0.185 4.505 4.640 0.084 0.000 0.197 703 D C 2.206 178.700 176.300 0.323 0.000 0.987 703 D CA 1.455 55.626 54.000 0.285 0.000 0.829 703 D CB 0.023 40.912 40.800 0.148 0.000 0.961 703 D HN 0.207 nan 8.370 nan 0.000 0.460 704 K N -0.519 120.031 120.400 0.250 0.000 2.057 704 K HA -0.133 4.238 4.320 0.084 0.000 0.207 704 K C 2.156 178.939 176.600 0.306 0.000 1.049 704 K CA 1.174 57.593 56.287 0.220 0.000 0.931 704 K CB -0.075 32.511 32.500 0.144 0.000 0.714 704 K HN 0.214 nan 8.250 nan 0.000 0.440 705 M N -0.413 119.425 119.600 0.397 0.000 2.175 705 M HA -0.179 4.352 4.480 0.084 0.000 0.264 705 M C 2.064 178.668 176.300 0.506 0.000 1.063 705 M CA 1.416 57.011 55.300 0.492 0.000 1.119 705 M CB -0.417 32.436 32.600 0.421 0.000 1.377 705 M HN 0.414 nan 8.290 nan 0.000 0.415 706 W N 1.264 122.763 121.300 0.332 0.000 2.381 706 W HA -0.176 4.536 4.660 0.086 0.000 0.301 706 W C 2.183 178.802 176.519 0.167 0.000 1.205 706 W CA 1.528 59.018 57.345 0.242 0.000 1.285 706 W CB -0.091 29.519 29.460 0.249 0.000 1.133 706 W HN 0.222 nan 8.180 nan 0.000 0.521 707 A N 0.338 123.180 122.820 0.035 0.000 1.933 707 A HA -0.249 4.122 4.320 0.084 0.000 0.218 707 A C 1.807 179.305 177.584 -0.144 0.000 1.175 707 A CA 1.630 53.598 52.037 -0.115 0.000 0.628 707 A CB -1.461 17.565 19.000 0.044 0.000 0.814 707 A HN 0.473 nan 8.150 nan 0.000 0.444 708 F N -0.019 119.844 119.950 -0.144 0.000 2.113 708 F HA -0.119 4.458 4.527 0.084 0.000 0.297 708 F C 2.293 177.891 175.800 -0.335 0.000 1.103 708 F CA 2.041 59.922 58.000 -0.199 0.000 1.248 708 F CB -0.259 38.653 39.000 -0.146 0.000 0.999 708 F HN 0.142 nan 8.300 nan 0.000 0.475 709 M N 0.133 119.585 119.600 -0.247 0.000 2.117 709 M HA -0.204 4.327 4.480 0.084 0.000 0.262 709 M C 2.484 178.412 176.300 -0.621 0.000 1.065 709 M CA 2.072 57.136 55.300 -0.392 0.000 1.114 709 M CB -0.568 31.955 32.600 -0.128 0.000 1.361 709 M HN 0.408 nan 8.290 nan 0.000 0.408 710 S N -0.292 114.833 115.700 -0.958 0.000 2.406 710 S HA -0.092 4.429 4.470 0.084 0.000 0.228 710 S C 1.865 176.175 174.600 -0.483 0.000 1.020 710 S CA 1.249 58.929 58.200 -0.867 0.000 0.965 710 S CB -0.701 61.820 63.200 -1.132 0.000 0.798 710 S HN 0.553 nan 8.310 nan 0.000 0.488 711 S N 1.445 116.869 115.700 -0.459 0.000 2.481 711 S HA 0.137 4.658 4.470 0.084 0.000 0.231 711 S C 1.435 175.830 174.600 -0.342 0.000 0.996 711 S CA -0.006 57.992 58.200 -0.337 0.000 0.942 711 S CB -0.321 62.701 63.200 -0.296 0.000 0.768 711 S HN 0.630 nan 8.310 nan 0.000 0.520 712 R N 0.662 120.900 120.500 -0.436 0.000 2.629 712 R HA 0.302 4.693 4.340 0.084 0.000 0.408 712 R C 1.647 177.787 176.300 -0.266 0.000 1.057 712 R CA -0.179 55.697 56.100 -0.373 0.000 1.119 712 R CB 0.229 30.203 30.300 -0.544 0.000 1.403 712 R HN 0.518 nan 8.270 nan 0.000 0.576 713 R N 0.533 120.892 120.500 -0.235 0.000 2.139 713 R HA -0.177 4.214 4.340 0.084 0.000 0.243 713 R C 1.065 177.320 176.300 -0.074 0.000 1.145 713 R CA 1.204 57.220 56.100 -0.140 0.000 0.976 713 R CB -0.262 29.971 30.300 -0.112 0.000 0.866 713 R HN 0.129 nan 8.270 nan 0.000 0.449 714 Q N 1.253 121.002 119.800 -0.086 0.000 2.124 714 Q HA -0.094 4.296 4.340 0.084 0.000 0.202 714 Q C 2.242 178.208 176.000 -0.055 0.000 0.977 714 Q CA 2.219 57.987 55.803 -0.058 0.000 0.850 714 Q CB -0.122 28.578 28.738 -0.063 0.000 0.901 714 Q HN 0.650 nan 8.270 nan 0.000 0.429 715 S N -0.343 115.311 115.700 -0.077 0.000 2.483 715 S HA 0.025 4.545 4.470 0.084 0.000 0.221 715 S C 1.914 176.493 174.600 -0.035 0.000 1.030 715 S CA 0.577 58.738 58.200 -0.065 0.000 0.925 715 S CB -0.080 63.074 63.200 -0.077 0.000 0.795 715 S HN 0.248 nan 8.310 nan 0.000 0.511 716 V N -1.381 118.527 119.914 -0.011 0.000 3.635 716 V HA 0.488 4.658 4.120 0.084 0.000 0.266 716 V C 0.334 176.547 176.094 0.199 0.000 1.316 716 V CA -0.330 62.052 62.300 0.137 0.000 1.060 716 V CB -0.560 31.342 31.823 0.132 0.000 0.820 716 V HN 0.346 nan 8.190 nan 0.000 0.447 717 L N 3.105 124.395 121.223 0.111 0.000 2.305 717 L HA 0.604 4.995 4.340 0.084 0.000 0.281 717 L C -0.034 176.910 176.870 0.124 0.000 1.085 717 L CA -0.498 54.440 54.840 0.163 0.000 0.813 717 L CB 1.506 43.648 42.059 0.140 0.000 1.157 717 L HN 0.303 nan 8.230 nan 0.000 0.436 718 V N 0.548 120.562 119.914 0.166 0.000 2.994 718 V HA 0.424 4.595 4.120 0.084 0.000 0.318 718 V C 0.655 176.820 176.094 0.118 0.000 1.085 718 V CA -0.881 61.471 62.300 0.087 0.000 0.998 718 V CB 1.818 33.646 31.823 0.009 0.000 1.063 718 V HN 0.701 nan 8.190 nan 0.000 0.447 719 K N 1.005 121.452 120.400 0.079 0.000 2.305 719 K HA 0.188 4.559 4.320 0.084 0.000 0.199 719 K C 0.611 177.293 176.600 0.136 0.000 1.047 719 K CA 1.230 57.575 56.287 0.097 0.000 0.976 719 K CB 0.161 32.699 32.500 0.063 0.000 0.765 719 K HN 0.954 nan 8.250 nan 0.000 0.474 720 S N -1.346 114.433 115.700 0.132 0.000 2.596 720 S HA 0.224 4.744 4.470 0.084 0.000 0.270 720 S C -0.066 174.647 174.600 0.189 0.000 1.155 720 S CA -0.965 57.340 58.200 0.174 0.000 0.827 720 S CB 1.248 64.524 63.200 0.126 0.000 1.130 720 S HN 0.017 nan 8.310 nan 0.000 0.467 721 N N 0.721 119.581 118.700 0.268 0.000 2.104 721 N HA -0.142 4.649 4.740 0.084 0.000 0.190 721 N C 1.567 177.158 175.510 0.136 0.000 1.024 721 N CA 1.547 54.802 53.050 0.342 0.000 0.853 721 N CB -0.206 38.495 38.487 0.356 0.000 1.008 721 N HN 0.753 nan 8.380 nan 0.000 0.424 722 E N 1.330 121.595 120.200 0.108 0.000 2.085 722 E HA -0.219 4.181 4.350 0.084 0.000 0.194 722 E C 1.686 178.264 176.600 -0.037 0.000 0.994 722 E CA 1.299 57.731 56.400 0.054 0.000 0.801 722 E CB -0.100 29.641 29.700 0.067 0.000 0.743 722 E HN 0.353 nan 8.360 nan 0.000 0.453 723 E N -1.060 119.102 120.200 -0.063 0.000 2.106 723 E HA -0.129 4.272 4.350 0.084 0.000 0.192 723 E C 1.982 178.403 176.600 -0.298 0.000 0.984 723 E CA 0.996 57.317 56.400 -0.131 0.000 0.806 723 E CB -0.392 29.255 29.700 -0.087 0.000 0.750 723 E HN 0.385 nan 8.360 nan 0.000 0.458 724 G N 1.462 109.943 108.800 -0.532 0.000 2.433 724 G HA2 -0.255 3.755 3.960 0.084 0.000 0.216 724 G HA3 -0.255 3.755 3.960 0.084 0.000 0.216 724 G C 1.580 176.066 174.900 -0.691 0.000 1.186 724 G CA 1.038 45.409 45.100 -1.214 0.000 0.779 724 G HN 0.238 nan 8.290 nan 0.000 0.543 725 I N 0.441 120.794 120.570 -0.360 0.000 2.151 725 I HA -0.260 3.961 4.170 0.084 0.000 0.243 725 I C 2.810 178.901 176.117 -0.044 0.000 1.080 725 I CA 1.721 62.995 61.300 -0.043 0.000 1.339 725 I CB -0.335 37.700 38.000 0.059 0.000 1.039 725 I HN 0.199 nan 8.210 nan 0.000 0.409 726 Q N 1.030 120.777 119.800 -0.087 0.000 2.135 726 Q HA -0.210 4.181 4.340 0.084 0.000 0.204 726 Q C 2.271 178.211 176.000 -0.099 0.000 0.981 726 Q CA 1.645 57.404 55.803 -0.073 0.000 0.856 726 Q CB -0.110 28.583 28.738 -0.076 0.000 0.902 726 Q HN 0.231 nan 8.270 nan 0.000 0.425 727 R N -0.584 119.797 120.500 -0.199 0.000 2.081 727 R HA -0.065 4.325 4.340 0.084 0.000 0.235 727 R C 2.255 178.532 176.300 -0.038 0.000 1.131 727 R CA 1.409 57.334 56.100 -0.292 0.000 0.960 727 R CB -1.037 28.758 30.300 -0.843 0.000 0.856 727 R HN 0.274 nan 8.270 nan 0.000 0.436 728 V N 1.554 121.556 119.914 0.147 0.000 2.490 728 V HA -0.193 3.978 4.120 0.084 0.000 0.250 728 V C 2.365 178.539 176.094 0.134 0.000 1.061 728 V CA 1.427 63.897 62.300 0.284 0.000 1.064 728 V CB -0.424 31.580 31.823 0.303 0.000 0.670 728 V HN 0.212 nan 8.190 nan 0.000 0.461 729 L N 0.384 121.645 121.223 0.062 0.000 2.313 729 L HA -0.033 4.357 4.340 0.084 0.000 0.214 729 L C 2.160 179.039 176.870 0.016 0.000 1.119 729 L CA 1.665 56.521 54.840 0.027 0.000 0.809 729 L CB -0.491 41.576 42.059 0.013 0.000 0.933 729 L HN 0.575 nan 8.230 nan 0.000 0.449 730 T N -5.052 109.509 114.554 0.013 0.000 3.040 730 T HA 0.251 4.652 4.350 0.084 0.000 0.266 730 T C 0.385 175.095 174.700 0.017 0.000 1.005 730 T CA 0.167 62.268 62.100 0.003 0.000 0.906 730 T CB 0.264 69.120 68.868 -0.020 0.000 1.082 730 T HN 0.237 nan 8.240 nan 0.000 0.531 731 S N -0.316 115.416 115.700 0.054 0.000 2.643 731 S HA 0.483 5.003 4.470 0.084 0.000 0.270 731 S C -1.895 172.810 174.600 0.175 0.000 1.166 731 S CA -0.836 57.417 58.200 0.089 0.000 0.815 731 S CB 1.141 64.380 63.200 0.065 0.000 1.139 731 S HN -0.053 nan 8.310 nan 0.000 0.472 732 D N 1.240 121.756 120.400 0.194 0.000 2.455 732 D HA 0.372 5.063 4.640 0.084 0.000 0.234 732 D C -1.355 175.168 176.300 0.372 0.000 1.224 732 D CA 0.620 54.782 54.000 0.271 0.000 0.999 732 D CB -0.722 40.201 40.800 0.204 0.000 1.072 732 D HN 0.498 nan 8.370 nan 0.000 0.514 733 Y N 1.304 121.780 120.300 0.294 0.000 2.399 733 Y HA 0.507 5.107 4.550 0.083 0.000 0.327 733 Y C -1.482 174.621 175.900 0.339 0.000 1.111 733 Y CA -0.998 57.251 58.100 0.248 0.000 1.047 733 Y CB 1.258 39.819 38.460 0.167 0.000 1.259 733 Y HN 0.245 nan 8.280 nan 0.000 0.434 734 A N 5.616 128.303 122.820 -0.223 0.000 2.317 734 A HA 0.685 5.056 4.320 0.084 0.000 0.327 734 A C -2.100 175.330 177.584 -0.257 0.000 1.178 734 A CA -0.470 51.487 52.037 -0.133 0.000 0.817 734 A CB 0.559 19.326 19.000 -0.390 0.000 1.189 734 A HN 0.617 nan 8.150 nan 0.000 0.489 735 F N 3.930 123.810 119.950 -0.117 0.000 2.402 735 F HA 0.473 5.050 4.527 0.083 0.000 0.355 735 F C -0.685 175.125 175.800 0.016 0.000 1.123 735 F CA -1.703 56.289 58.000 -0.013 0.000 1.021 735 F CB 1.157 40.296 39.000 0.232 0.000 1.160 735 F HN 0.324 nan 8.300 nan 0.000 0.451 736 L N 8.272 129.293 121.223 -0.338 0.000 2.369 736 L HA 0.339 4.729 4.340 0.084 0.000 0.279 736 L C -0.052 176.431 176.870 -0.645 0.000 1.108 736 L CA 0.252 54.882 54.840 -0.350 0.000 0.852 736 L CB -0.145 41.795 42.059 -0.199 0.000 1.169 736 L HN 0.849 nan 8.230 nan 0.000 0.452 737 M N 1.477 120.816 119.600 -0.435 0.000 2.880 737 M HA 0.548 5.078 4.480 0.084 0.000 0.269 737 M C -1.036 175.170 176.300 -0.156 0.000 1.248 737 M CA -0.964 54.106 55.300 -0.383 0.000 0.821 737 M CB 2.360 34.692 32.600 -0.446 0.000 1.650 737 M HN 0.216 nan 8.290 nan 0.000 0.479 738 E N 1.155 121.311 120.200 -0.074 0.000 2.354 738 E HA 0.216 4.617 4.350 0.084 0.000 0.269 738 E C 0.692 177.313 176.600 0.035 0.000 1.036 738 E CA 0.138 56.518 56.400 -0.033 0.000 0.876 738 E CB 1.385 31.099 29.700 0.023 0.000 1.009 738 E HN 0.774 nan 8.360 nan 0.000 0.416 739 S N 1.496 117.188 115.700 -0.015 0.000 2.382 739 S HA -0.235 4.285 4.470 0.084 0.000 0.228 739 S C 1.946 176.610 174.600 0.106 0.000 1.027 739 S CA 1.724 59.936 58.200 0.019 0.000 0.991 739 S CB -0.751 62.422 63.200 -0.045 0.000 0.823 739 S HN 0.710 nan 8.310 nan 0.000 0.469 740 T N 0.352 114.981 114.554 0.125 0.000 2.684 740 T HA -0.138 4.263 4.350 0.084 0.000 0.267 740 T C 1.917 176.953 174.700 0.560 0.000 1.036 740 T CA 1.950 64.207 62.100 0.261 0.000 1.148 740 T CB -1.563 67.486 68.868 0.301 0.000 0.863 740 T HN 0.474 nan 8.240 nan 0.000 0.436 741 T N 2.061 116.912 114.554 0.495 0.000 2.857 741 T HA 0.180 4.581 4.350 0.084 0.000 0.266 741 T C 1.994 176.932 174.700 0.396 0.000 1.048 741 T CA 0.922 63.309 62.100 0.478 0.000 1.139 741 T CB -0.446 68.669 68.868 0.411 0.000 0.874 741 T HN 0.357 nan 8.240 nan 0.000 0.455 742 I N 1.221 121.967 120.570 0.293 0.000 2.208 742 I HA -0.205 4.016 4.170 0.084 0.000 0.245 742 I C 2.783 179.043 176.117 0.239 0.000 1.097 742 I CA 1.459 62.898 61.300 0.231 0.000 1.363 742 I CB -0.359 37.733 38.000 0.154 0.000 1.051 742 I HN 0.368 nan 8.210 nan 0.000 0.413 743 E N 0.955 121.332 120.200 0.294 0.000 2.077 743 E HA -0.286 4.115 4.350 0.084 0.000 0.193 743 E C 2.214 179.034 176.600 0.366 0.000 0.989 743 E CA 1.420 58.006 56.400 0.310 0.000 0.800 743 E CB -0.156 29.742 29.700 0.330 0.000 0.746 743 E HN 0.426 nan 8.360 nan 0.000 0.452 744 F N 0.749 120.860 119.950 0.269 0.000 2.084 744 F HA -0.163 4.419 4.527 0.091 0.000 0.296 744 F C 2.091 177.901 175.800 0.016 0.000 1.111 744 F CA 1.287 59.281 58.000 -0.010 0.000 1.224 744 F CB -0.454 38.349 39.000 -0.328 0.000 0.991 744 F HN -0.120 nan 8.300 nan 0.000 0.471 745 V N 0.449 120.429 119.914 0.111 0.000 2.343 745 V HA -0.320 3.851 4.120 0.084 0.000 0.247 745 V C 2.566 178.634 176.094 -0.042 0.000 1.051 745 V CA 2.436 64.748 62.300 0.020 0.000 1.036 745 V CB -1.282 30.648 31.823 0.178 0.000 0.654 745 V HN 0.648 nan 8.190 nan 0.000 0.451 746 T N -2.450 112.116 114.554 0.021 0.000 3.035 746 T HA -0.183 4.218 4.350 0.084 0.000 0.268 746 T C 1.609 176.290 174.700 -0.031 0.000 1.109 746 T CA 1.110 63.219 62.100 0.015 0.000 1.119 746 T CB -0.254 68.646 68.868 0.053 0.000 0.900 746 T HN 0.555 nan 8.240 nan 0.000 0.503 747 Q N 0.312 120.062 119.800 -0.082 0.000 2.311 747 Q HA 0.163 4.553 4.340 0.084 0.000 0.203 747 Q C 2.066 177.977 176.000 -0.149 0.000 0.954 747 Q CA 0.704 56.445 55.803 -0.103 0.000 0.885 747 Q CB 0.070 28.738 28.738 -0.116 0.000 0.963 747 Q HN 0.472 nan 8.270 nan 0.000 0.471 748 R N -0.175 120.204 120.500 -0.202 0.000 2.397 748 R HA 0.175 4.566 4.340 0.084 0.000 0.241 748 R C -0.344 175.899 176.300 -0.095 0.000 0.914 748 R CA 0.103 56.095 56.100 -0.180 0.000 1.071 748 R CB 0.763 30.894 30.300 -0.282 0.000 1.116 748 R HN 0.064 nan 8.270 nan 0.000 0.524 749 N N -0.251 118.410 118.700 -0.066 0.000 2.549 749 N HA 0.097 4.888 4.740 0.084 0.000 0.281 749 N C -0.431 175.066 175.510 -0.022 0.000 1.084 749 N CA -0.279 52.752 53.050 -0.033 0.000 0.862 749 N CB 1.889 40.368 38.487 -0.013 0.000 1.333 749 N HN 0.030 nan 8.380 nan 0.000 0.523 750 C N 0.538 119.825 119.300 -0.022 0.000 2.472 750 C HA -0.055 4.456 4.460 0.084 0.000 0.278 750 C C 2.093 177.074 174.990 -0.014 0.000 1.447 750 C CA 0.132 59.140 59.018 -0.017 0.000 1.773 750 C CB -1.178 26.553 27.740 -0.016 0.000 1.793 750 C HN 0.716 nan 8.230 nan 0.000 0.544 751 N N 0.766 119.455 118.700 -0.018 0.000 2.353 751 N HA 0.061 4.852 4.740 0.084 0.000 0.185 751 N C 0.214 175.706 175.510 -0.030 0.000 1.098 751 N CA 0.347 53.381 53.050 -0.027 0.000 0.872 751 N CB -0.110 38.357 38.487 -0.034 0.000 0.970 751 N HN 0.431 nan 8.380 nan 0.000 0.467 752 L N -0.021 121.197 121.223 -0.008 0.000 2.360 752 L HA 0.498 4.888 4.340 0.084 0.000 0.271 752 L C 0.249 177.137 176.870 0.030 0.000 1.057 752 L CA -0.421 54.428 54.840 0.015 0.000 0.803 752 L CB 1.796 43.881 42.059 0.044 0.000 1.207 752 L HN -0.015 nan 8.230 nan 0.000 0.445 753 T N 0.444 115.031 114.554 0.054 0.000 2.821 753 T HA 0.178 4.579 4.350 0.084 0.000 0.306 753 T C -1.300 173.455 174.700 0.092 0.000 1.313 753 T CA -0.560 61.578 62.100 0.063 0.000 1.012 753 T CB 1.902 70.798 68.868 0.048 0.000 1.298 753 T HN 0.631 nan 8.240 nan 0.000 0.502 754 Q N 2.633 122.479 119.800 0.077 0.000 2.288 754 Q HA 0.447 4.838 4.340 0.084 0.000 0.254 754 Q C -0.676 175.364 176.000 0.068 0.000 0.932 754 Q CA -0.588 55.259 55.803 0.073 0.000 0.902 754 Q CB 0.481 29.251 28.738 0.054 0.000 1.203 754 Q HN 0.507 nan 8.270 nan 0.000 0.415 755 I N 4.218 124.828 120.570 0.067 0.000 2.321 755 I HA 0.408 4.629 4.170 0.084 0.000 0.291 755 I C 0.927 177.055 176.117 0.019 0.000 0.998 755 I CA 0.651 61.982 61.300 0.052 0.000 1.227 755 I CB 0.039 38.071 38.000 0.053 0.000 1.368 755 I HN 0.968 nan 8.210 nan 0.000 0.466 756 G N 5.059 113.869 108.800 0.016 0.000 2.698 756 G HA2 -0.064 3.946 3.960 0.084 0.000 0.233 756 G HA3 -0.064 3.946 3.960 0.084 0.000 0.233 756 G C 0.086 174.986 174.900 0.001 0.000 1.352 756 G CA -0.311 44.793 45.100 0.007 0.000 0.879 756 G HN 0.971 nan 8.290 nan 0.000 0.567 757 G N -1.689 107.107 108.800 -0.006 0.000 2.641 757 G HA2 0.664 4.674 3.960 0.084 0.000 0.239 757 G HA3 0.664 4.674 3.960 0.084 0.000 0.239 757 G C -0.411 174.465 174.900 -0.039 0.000 1.402 757 G CA -0.554 44.536 45.100 -0.018 0.000 1.046 757 G HN 0.951 nan 8.290 nan 0.000 0.565 758 L N 0.337 121.526 121.223 -0.057 0.000 2.367 758 L HA 0.294 4.685 4.340 0.084 0.000 0.275 758 L C 1.549 178.352 176.870 -0.112 0.000 1.129 758 L CA 0.224 55.005 54.840 -0.099 0.000 0.839 758 L CB 1.157 43.151 42.059 -0.108 0.000 1.133 758 L HN 0.430 nan 8.230 nan 0.000 0.453 759 I N 1.509 121.966 120.570 -0.188 0.000 2.480 759 I HA -0.062 4.159 4.170 0.084 0.000 0.251 759 I C 0.426 176.365 176.117 -0.297 0.000 1.124 759 I CA 0.648 61.805 61.300 -0.238 0.000 1.444 759 I CB 0.099 37.845 38.000 -0.423 0.000 1.098 759 I HN 0.750 nan 8.210 nan 0.000 0.428 760 D N -1.196 118.971 120.400 -0.389 0.000 2.744 760 D HA 0.256 4.946 4.640 0.084 0.000 0.304 760 D C -0.790 175.364 176.300 -0.243 0.000 1.179 760 D CA -0.532 53.276 54.000 -0.320 0.000 1.024 760 D CB 1.672 42.160 40.800 -0.520 0.000 1.453 760 D HN -0.195 nan 8.370 nan 0.000 0.529 761 S N -1.198 114.387 115.700 -0.192 0.000 2.532 761 S HA 0.662 5.183 4.470 0.084 0.000 0.299 761 S C -1.020 173.468 174.600 -0.187 0.000 1.105 761 S CA -0.689 57.404 58.200 -0.177 0.000 1.018 761 S CB 0.399 63.522 63.200 -0.128 0.000 1.021 761 S HN 0.691 nan 8.310 nan 0.000 0.483 762 K N 2.083 122.344 120.400 -0.232 0.000 2.533 762 K HA 0.796 5.167 4.320 0.084 0.000 0.284 762 K C -0.452 175.956 176.600 -0.321 0.000 1.025 762 K CA -1.226 54.913 56.287 -0.248 0.000 0.900 762 K CB 0.941 33.289 32.500 -0.253 0.000 1.519 762 K HN 0.639 nan 8.250 nan 0.000 0.432 763 G N 0.063 108.662 108.800 -0.336 0.000 2.533 763 G HA2 0.558 4.569 3.960 0.084 0.000 0.304 763 G HA3 0.558 4.569 3.960 0.084 0.000 0.304 763 G C -1.752 172.895 174.900 -0.422 0.000 1.263 763 G CA -0.628 44.224 45.100 -0.412 0.000 0.964 763 G HN 0.316 nan 8.290 nan 0.000 0.479 764 Y N -0.217 119.784 120.300 -0.499 0.000 2.310 764 Y HA 0.640 5.237 4.550 0.079 0.000 0.326 764 Y C 0.924 176.417 175.900 -0.679 0.000 1.151 764 Y CA -0.882 56.848 58.100 -0.618 0.000 1.195 764 Y CB 1.883 39.816 38.460 -0.877 0.000 1.210 764 Y HN 0.676 nan 8.280 nan 0.000 0.483 765 G N 0.853 109.637 108.800 -0.027 0.000 2.619 765 G HA2 0.519 4.529 3.960 0.084 0.000 0.296 765 G HA3 0.519 4.529 3.960 0.084 0.000 0.296 765 G C -1.698 173.526 174.900 0.539 0.000 1.334 765 G CA -0.879 44.377 45.100 0.260 0.000 0.934 765 G HN 0.414 nan 8.290 nan 0.000 0.476 766 V N 0.950 121.157 119.914 0.488 0.000 2.479 766 V HA 0.462 4.633 4.120 0.084 0.000 0.281 766 V C 1.268 177.428 176.094 0.110 0.000 1.031 766 V CA 0.237 62.698 62.300 0.268 0.000 1.038 766 V CB 0.770 32.680 31.823 0.146 0.000 0.981 766 V HN 0.886 nan 8.190 nan 0.000 0.478 767 G N 3.692 112.466 108.800 -0.043 0.000 2.395 767 G HA2 0.602 4.612 3.960 0.084 0.000 0.283 767 G HA3 0.602 4.612 3.960 0.084 0.000 0.283 767 G C -0.041 174.684 174.900 -0.291 0.000 1.178 767 G CA 0.080 44.967 45.100 -0.355 0.000 0.837 767 G HN 0.869 nan 8.290 nan 0.000 0.518 768 T N -0.143 114.204 114.554 -0.343 0.000 2.903 768 T HA 0.685 5.085 4.350 0.084 0.000 0.299 768 T C -3.132 171.389 174.700 -0.297 0.000 1.093 768 T CA -1.867 60.078 62.100 -0.259 0.000 1.002 768 T CB 2.523 71.300 68.868 -0.152 0.000 1.127 768 T HN 0.249 nan 8.240 nan 0.000 0.488 769 P HA 0.147 nan 4.420 nan 0.000 0.267 769 P C -0.071 177.097 177.300 -0.219 0.000 1.200 769 P CA -0.405 62.479 63.100 -0.360 0.000 0.772 769 P CB 0.254 31.584 31.700 -0.618 0.000 0.855 770 M N 2.529 122.025 119.600 -0.173 0.000 2.252 770 M HA 0.225 4.755 4.480 0.084 0.000 0.348 770 M C 1.231 177.512 176.300 -0.032 0.000 1.334 770 M CA 1.816 57.059 55.300 -0.095 0.000 1.071 770 M CB -0.809 31.747 32.600 -0.074 0.000 1.763 770 M HN 0.759 nan 8.290 nan 0.000 0.452 771 G N 2.328 111.113 108.800 -0.024 0.000 2.195 771 G HA2 -0.242 3.769 3.960 0.084 0.000 0.246 771 G HA3 -0.242 3.769 3.960 0.084 0.000 0.246 771 G C 0.235 175.138 174.900 0.005 0.000 0.984 771 G CA 0.322 45.422 45.100 -0.000 0.000 0.633 771 G HN 0.870 nan 8.290 nan 0.000 0.525 772 S N 1.677 117.376 115.700 -0.001 0.000 2.552 772 S HA 0.398 4.918 4.470 0.084 0.000 0.289 772 S C 0.194 174.801 174.600 0.011 0.000 1.304 772 S CA 0.025 58.240 58.200 0.024 0.000 1.063 772 S CB 1.119 64.333 63.200 0.024 0.000 0.848 772 S HN 0.253 nan 8.310 nan 0.000 0.499 773 P HA -0.032 nan 4.420 nan 0.000 0.229 773 P C 0.489 177.701 177.300 -0.147 0.000 1.160 773 P CA 0.909 63.944 63.100 -0.108 0.000 0.777 773 P CB -0.069 31.516 31.700 -0.191 0.000 0.814 774 Y N 0.149 120.419 120.300 -0.050 0.000 2.516 774 Y HA 0.036 4.632 4.550 0.075 0.000 0.291 774 Y C 2.892 178.766 175.900 -0.043 0.000 1.131 774 Y CA 0.589 58.652 58.100 -0.062 0.000 1.281 774 Y CB -0.563 37.820 38.460 -0.129 0.000 1.013 774 Y HN -0.147 nan 8.280 nan 0.000 0.554 775 R N 0.643 121.194 120.500 0.085 0.000 2.082 775 R HA -0.236 4.155 4.340 0.084 0.000 0.234 775 R C 2.235 178.571 176.300 0.059 0.000 1.136 775 R CA 1.956 58.090 56.100 0.056 0.000 0.935 775 R CB -0.124 30.192 30.300 0.027 0.000 0.842 775 R HN 0.097 nan 8.270 nan 0.000 0.430 776 K N 1.092 121.513 120.400 0.036 0.000 2.032 776 K HA -0.149 4.222 4.320 0.084 0.000 0.209 776 K C 1.865 178.492 176.600 0.045 0.000 1.048 776 K CA 1.902 58.208 56.287 0.032 0.000 0.927 776 K CB -0.076 32.429 32.500 0.010 0.000 0.712 776 K HN 0.152 nan 8.250 nan 0.000 0.441 777 K N -0.086 120.341 120.400 0.044 0.000 2.057 777 K HA -0.080 4.290 4.320 0.084 0.000 0.207 777 K C 2.191 178.855 176.600 0.108 0.000 1.049 777 K CA 1.754 58.082 56.287 0.069 0.000 0.931 777 K CB -0.230 32.312 32.500 0.070 0.000 0.714 777 K HN 0.175 nan 8.250 nan 0.000 0.440 778 I N 0.701 121.347 120.570 0.127 0.000 2.353 778 I HA -0.229 3.991 4.170 0.084 0.000 0.248 778 I C 2.216 178.401 176.117 0.113 0.000 1.119 778 I CA 1.057 62.434 61.300 0.128 0.000 1.417 778 I CB -0.334 37.735 38.000 0.115 0.000 1.078 778 I HN 0.183 nan 8.210 nan 0.000 0.421 779 T N 1.283 115.898 114.554 0.102 0.000 2.652 779 T HA -0.165 4.236 4.350 0.084 0.000 0.267 779 T C 1.934 176.684 174.700 0.083 0.000 1.039 779 T CA 1.513 63.671 62.100 0.097 0.000 1.153 779 T CB -0.242 68.674 68.868 0.080 0.000 0.863 779 T HN 0.217 nan 8.240 nan 0.000 0.428 780 I N 1.056 121.668 120.570 0.070 0.000 2.208 780 I HA -0.241 3.980 4.170 0.084 0.000 0.245 780 I C 2.824 178.980 176.117 0.065 0.000 1.097 780 I CA 1.265 62.600 61.300 0.060 0.000 1.363 780 I CB -0.434 37.595 38.000 0.049 0.000 1.051 780 I HN 0.215 nan 8.210 nan 0.000 0.413 781 A N 0.892 123.758 122.820 0.077 0.000 1.873 781 A HA -0.161 4.210 4.320 0.084 0.000 0.215 781 A C 2.284 179.914 177.584 0.075 0.000 1.186 781 A CA 1.386 53.468 52.037 0.075 0.000 0.616 781 A CB -0.800 18.253 19.000 0.089 0.000 0.823 781 A HN 0.368 nan 8.150 nan 0.000 0.442 782 I N -0.318 120.308 120.570 0.094 0.000 2.264 782 I HA -0.284 3.937 4.170 0.084 0.000 0.248 782 I C 2.328 178.508 176.117 0.106 0.000 1.111 782 I CA 1.190 62.559 61.300 0.115 0.000 1.382 782 I CB -0.301 37.802 38.000 0.172 0.000 1.060 782 I HN 0.300 nan 8.210 nan 0.000 0.418 783 L N -0.146 121.130 121.223 0.088 0.000 2.093 783 L HA -0.216 4.174 4.340 0.084 0.000 0.208 783 L C 2.649 179.555 176.870 0.060 0.000 1.085 783 L CA 1.263 56.146 54.840 0.072 0.000 0.755 783 L CB -0.531 41.562 42.059 0.058 0.000 0.904 783 L HN 0.301 nan 8.230 nan 0.000 0.435 784 Q N -0.105 119.729 119.800 0.056 0.000 2.050 784 Q HA -0.192 4.199 4.340 0.084 0.000 0.202 784 Q C 2.383 178.413 176.000 0.049 0.000 0.980 784 Q CA 1.326 57.157 55.803 0.047 0.000 0.840 784 Q CB -0.209 28.554 28.738 0.042 0.000 0.898 784 Q HN 0.501 nan 8.270 nan 0.000 0.424 785 L N 0.479 121.736 121.223 0.056 0.000 2.046 785 L HA -0.252 4.138 4.340 0.084 0.000 0.208 785 L C 2.675 179.591 176.870 0.076 0.000 1.077 785 L CA 1.337 56.212 54.840 0.058 0.000 0.747 785 L CB -0.417 41.674 42.059 0.053 0.000 0.896 785 L HN 0.314 nan 8.230 nan 0.000 0.432 786 Q N 0.146 119.999 119.800 0.089 0.000 2.030 786 Q HA -0.305 4.086 4.340 0.084 0.000 0.204 786 Q C 2.167 178.208 176.000 0.068 0.000 0.986 786 Q CA 2.236 58.096 55.803 0.095 0.000 0.843 786 Q CB -0.029 28.765 28.738 0.094 0.000 0.904 786 Q HN 0.425 nan 8.270 nan 0.000 0.420 787 E N 0.042 120.273 120.200 0.052 0.000 2.153 787 E HA -0.207 4.193 4.350 0.084 0.000 0.194 787 E C 1.300 177.919 176.600 0.032 0.000 0.988 787 E CA 1.392 57.813 56.400 0.035 0.000 0.811 787 E CB 0.052 29.770 29.700 0.030 0.000 0.746 787 E HN 0.529 nan 8.360 nan 0.000 0.466 788 E N -1.054 119.170 120.200 0.039 0.000 2.489 788 E HA 0.066 4.467 4.350 0.084 0.000 0.193 788 E C 1.085 177.713 176.600 0.046 0.000 1.057 788 E CA 0.483 56.905 56.400 0.036 0.000 0.866 788 E CB 0.483 30.203 29.700 0.034 0.000 0.916 788 E HN 0.314 nan 8.360 nan 0.000 0.500 789 G N 1.918 110.754 108.800 0.061 0.000 2.157 789 G HA2 -0.336 3.675 3.960 0.084 0.000 0.248 789 G HA3 -0.336 3.675 3.960 0.084 0.000 0.248 789 G C 0.891 175.867 174.900 0.127 0.000 0.979 789 G CA 0.497 45.650 45.100 0.087 0.000 0.650 789 G HN 0.313 nan 8.290 nan 0.000 0.529 790 K N -0.265 120.195 120.400 0.100 0.000 2.103 790 K HA 0.239 4.609 4.320 0.084 0.000 0.204 790 K C 2.505 179.175 176.600 0.118 0.000 1.052 790 K CA 1.106 57.448 56.287 0.092 0.000 0.945 790 K CB -0.145 32.389 32.500 0.056 0.000 0.722 790 K HN 0.446 nan 8.250 nan 0.000 0.443 791 L N 0.052 121.362 121.223 0.145 0.000 2.083 791 L HA -0.203 4.187 4.340 0.084 0.000 0.209 791 L C 2.568 179.595 176.870 0.260 0.000 1.083 791 L CA 1.401 56.364 54.840 0.205 0.000 0.752 791 L CB -0.566 41.636 42.059 0.238 0.000 0.899 791 L HN 0.297 nan 8.230 nan 0.000 0.433 792 H N 0.087 119.235 119.070 0.131 0.000 2.357 792 H HA -0.140 4.465 4.556 0.082 0.000 0.301 792 H C 2.338 177.738 175.328 0.120 0.000 1.082 792 H CA 1.668 57.779 56.048 0.106 0.000 1.342 792 H CB 0.077 29.877 29.762 0.063 0.000 1.389 792 H HN 0.124 nan 8.280 nan 0.000 0.511 793 M N -0.606 119.069 119.600 0.125 0.000 2.117 793 M HA -0.191 4.340 4.480 0.084 0.000 0.262 793 M C 2.341 178.692 176.300 0.084 0.000 1.065 793 M CA 1.800 57.139 55.300 0.065 0.000 1.114 793 M CB -0.200 32.453 32.600 0.089 0.000 1.361 793 M HN 0.369 nan 8.290 nan 0.000 0.408 794 M N -0.235 119.461 119.600 0.161 0.000 2.149 794 M HA -0.227 4.304 4.480 0.084 0.000 0.261 794 M C 2.221 178.847 176.300 0.544 0.000 1.064 794 M CA 1.654 57.126 55.300 0.286 0.000 1.102 794 M CB -0.483 32.200 32.600 0.137 0.000 1.369 794 M HN 0.167 nan 8.290 nan 0.000 0.408 795 K N 0.429 121.088 120.400 0.432 0.000 2.057 795 K HA -0.145 4.225 4.320 0.084 0.000 0.206 795 K C 1.857 178.619 176.600 0.271 0.000 1.050 795 K CA 1.177 57.651 56.287 0.312 0.000 0.935 795 K CB 0.086 32.519 32.500 -0.110 0.000 0.715 795 K HN 0.130 nan 8.250 nan 0.000 0.439 796 E N 1.089 121.310 120.200 0.035 0.000 2.118 796 E HA -0.244 4.157 4.350 0.084 0.000 0.195 796 E C 1.858 178.518 176.600 0.100 0.000 0.992 796 E CA 1.214 57.627 56.400 0.022 0.000 0.804 796 E CB -0.102 29.544 29.700 -0.089 0.000 0.741 796 E HN 0.398 nan 8.360 nan 0.000 0.458 797 K N -0.346 120.096 120.400 0.070 0.000 2.026 797 K HA -0.166 4.205 4.320 0.084 0.000 0.208 797 K C 1.711 178.203 176.600 -0.180 0.000 1.048 797 K CA 1.505 57.711 56.287 -0.135 0.000 0.929 797 K CB -0.146 32.182 32.500 -0.288 0.000 0.713 797 K HN 0.110 nan 8.250 nan 0.000 0.439 798 W N -0.500 120.967 121.300 0.277 0.000 3.114 798 W HA 0.179 4.890 4.660 0.084 0.000 0.279 798 W C 0.781 177.359 176.519 0.099 0.000 1.277 798 W CA -0.874 56.563 57.345 0.154 0.000 1.630 798 W CB 0.314 29.828 29.460 0.091 0.000 1.087 798 W HN 0.053 nan 8.180 nan 0.000 0.637 799 W N 0.000 121.452 121.300 0.253 0.000 2.388 799 W HA 0.000 4.705 4.660 0.076 0.000 0.303 799 W CA 0.000 57.493 57.345 0.246 0.000 1.226 799 W CB 0.000 29.555 29.460 0.158 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535