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_E DATA FIRST_RESID 423 DATA SEQUENCE NITDSLSNRS LIVTTILEEP YVLFKKSDKP LYGNDRFEGY CIDLLRELST DATA SEQUENCE ILGFTYEIRL VEDGKYGAQD DVNGQWNGMV RELIDHKADL AVAPLAITYV DATA SEQUENCE REKVIDFSKP FMTLGISILY RKPXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXIDSAD DATA SEQUENCE DLAKQTKIEY GAVEDGATMT FFKKSKISTY DKMWAFMSSR RQSVLVKSNE DATA SEQUENCE EGIQRVLTSD YAFLMESTTI EFVTQRNCNL TQIGGLIDSK GYGVGTPMGS DATA SEQUENCE PYRDKITIAI LQLQEEGKLH MMKEKWWRG 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 0.027 0.000 1.280 423 N CA 0.000 53.063 53.050 0.021 0.000 0.885 423 N CB 0.000 38.499 38.487 0.020 0.000 1.341 424 I N 0.623 121.211 120.570 0.031 0.000 4.592 424 I HA 0.183 4.353 4.170 -0.000 0.000 0.329 424 I C 0.133 176.278 176.117 0.045 0.000 1.309 424 I CA 0.639 61.963 61.300 0.040 0.000 1.243 424 I CB 0.433 38.458 38.000 0.041 0.000 1.241 424 I HN 0.522 nan 8.210 nan 0.000 0.434 425 T N 1.685 116.260 114.554 0.035 0.000 2.867 425 T HA 0.071 4.421 4.350 -0.000 0.000 0.297 425 T C 0.200 174.922 174.700 0.037 0.000 0.989 425 T CA 0.292 62.411 62.100 0.032 0.000 1.159 425 T CB 0.171 69.052 68.868 0.022 0.000 0.928 425 T HN 0.247 nan 8.240 nan 0.000 0.538 426 D N 0.944 121.369 120.400 0.041 0.000 2.911 426 D HA -0.207 4.432 4.640 -0.000 0.000 0.227 426 D C 1.359 177.698 176.300 0.066 0.000 1.164 426 D CA 1.117 55.147 54.000 0.050 0.000 0.782 426 D CB -1.113 39.707 40.800 0.034 0.000 1.094 426 D HN 0.568 nan 8.370 nan 0.000 0.425 427 S N -0.499 115.247 115.700 0.077 0.000 2.359 427 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 427 S C 1.143 175.807 174.600 0.106 0.000 1.035 427 S CA 1.079 59.328 58.200 0.081 0.000 1.018 427 S CB 0.044 63.292 63.200 0.081 0.000 0.876 427 S HN 0.470 nan 8.310 nan 0.000 0.448 428 L N 1.583 122.895 121.223 0.149 0.000 3.084 428 L HA 0.457 4.797 4.340 -0.000 0.000 0.238 428 L C 1.390 178.366 176.870 0.176 0.000 1.327 428 L CA -0.349 54.602 54.840 0.183 0.000 1.094 428 L CB 0.428 42.620 42.059 0.221 0.000 1.477 428 L HN 0.100 nan 8.230 nan 0.000 0.514 429 S N 0.388 116.161 115.700 0.122 0.000 2.402 429 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 429 S C 1.720 176.377 174.600 0.094 0.000 1.021 429 S CA 1.334 59.591 58.200 0.096 0.000 0.974 429 S CB -0.177 63.061 63.200 0.063 0.000 0.800 429 S HN 0.657 nan 8.310 nan 0.000 0.484 430 N N 0.181 118.938 118.700 0.095 0.000 2.205 430 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 430 N C 0.597 176.166 175.510 0.098 0.000 1.015 430 N CA 0.658 53.759 53.050 0.086 0.000 0.862 430 N CB 0.162 38.698 38.487 0.081 0.000 0.986 430 N HN 0.109 nan 8.380 nan 0.000 0.429 431 R N 0.170 120.746 120.500 0.127 0.000 2.528 431 R HA 0.288 4.628 4.340 -0.000 0.000 0.271 431 R C -0.627 175.741 176.300 0.114 0.000 1.056 431 R CA -0.234 55.937 56.100 0.118 0.000 1.117 431 R CB 1.281 31.643 30.300 0.104 0.000 1.085 431 R HN -0.011 nan 8.270 nan 0.000 0.530 432 S N 1.642 117.389 115.700 0.078 0.000 2.647 432 S HA 0.580 5.050 4.470 -0.000 0.000 0.300 432 S C -1.137 173.481 174.600 0.029 0.000 1.129 432 S CA -0.947 57.303 58.200 0.083 0.000 1.029 432 S CB 1.115 64.356 63.200 0.068 0.000 1.007 432 S HN 0.125 nan 8.310 nan 0.000 0.484 433 L N 2.602 123.846 121.223 0.035 0.000 2.330 433 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 433 L C -0.321 176.547 176.870 -0.003 0.000 1.013 433 L CA -1.106 53.685 54.840 -0.081 0.000 0.816 433 L CB 1.363 43.237 42.059 -0.310 0.000 1.287 433 L HN 0.785 nan 8.230 nan 0.000 0.435 434 I N 2.491 123.033 120.570 -0.046 0.000 2.330 434 I HA 0.352 4.521 4.170 -0.000 0.000 0.289 434 I C -0.627 175.458 176.117 -0.054 0.000 1.001 434 I CA -0.675 60.613 61.300 -0.020 0.000 1.193 434 I CB 1.599 39.590 38.000 -0.015 0.000 1.345 434 I HN 0.119 nan 8.210 nan 0.000 0.461 435 V N 5.048 124.947 119.914 -0.025 0.000 2.370 435 V HA 0.263 4.383 4.120 -0.000 0.000 0.279 435 V C 0.416 176.455 176.094 -0.091 0.000 1.029 435 V CA -0.480 61.777 62.300 -0.072 0.000 0.870 435 V CB 1.445 33.240 31.823 -0.046 0.000 0.984 435 V HN 0.745 nan 8.190 nan 0.000 0.451 436 T N 3.663 118.144 114.554 -0.123 0.000 2.882 436 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 436 T C -0.164 174.416 174.700 -0.200 0.000 0.992 436 T CA 0.116 62.131 62.100 -0.142 0.000 1.076 436 T CB 1.322 70.114 68.868 -0.125 0.000 0.961 436 T HN 0.973 nan 8.240 nan 0.000 0.490 437 T N 3.219 117.624 114.554 -0.247 0.000 2.762 437 T HA 0.661 5.011 4.350 -0.000 0.000 0.301 437 T C -1.640 172.854 174.700 -0.344 0.000 1.299 437 T CA -0.757 61.148 62.100 -0.325 0.000 1.005 437 T CB 1.274 69.896 68.868 -0.410 0.000 1.377 437 T HN 0.712 nan 8.240 nan 0.000 0.504 438 I N 1.449 121.787 120.570 -0.386 0.000 2.785 438 I HA 0.602 4.772 4.170 -0.000 0.000 0.302 438 I C -1.182 174.764 176.117 -0.285 0.000 1.069 438 I CA -1.452 59.640 61.300 -0.346 0.000 1.045 438 I CB 1.759 39.459 38.000 -0.500 0.000 1.236 438 I HN 0.654 nan 8.210 nan 0.000 0.429 439 L N 6.480 127.586 121.223 -0.195 0.000 2.369 439 L HA 0.399 4.739 4.340 -0.000 0.000 0.279 439 L C -0.378 176.470 176.870 -0.037 0.000 1.108 439 L CA 0.279 55.035 54.840 -0.140 0.000 0.852 439 L CB 0.078 42.086 42.059 -0.085 0.000 1.169 439 L HN 0.489 nan 8.230 nan 0.000 0.452 440 E N 3.058 123.248 120.200 -0.015 0.000 2.415 440 E HA 0.087 4.437 4.350 -0.000 0.000 0.302 440 E C -1.304 175.333 176.600 0.061 0.000 0.907 440 E CA -0.532 55.924 56.400 0.092 0.000 0.798 440 E CB 2.068 31.884 29.700 0.193 0.000 1.315 440 E HN 0.534 nan 8.360 nan 0.000 0.396 441 E N 4.174 124.362 120.200 -0.019 0.000 2.360 441 E HA 0.177 4.527 4.350 -0.000 0.000 0.269 441 E C -1.862 174.371 176.600 -0.612 0.000 1.022 441 E CA -1.276 54.979 56.400 -0.243 0.000 0.887 441 E CB 0.803 30.454 29.700 -0.082 0.000 0.990 441 E HN 0.030 nan 8.360 nan 0.000 0.426 442 P HA 0.118 nan 4.420 nan 0.000 0.263 442 P C -0.643 176.117 177.300 -0.900 0.000 1.821 442 P CA -0.058 62.416 63.100 -1.044 0.000 1.186 442 P CB -0.039 30.811 31.700 -1.416 0.000 1.623 443 Y N -0.443 119.625 120.300 -0.387 0.000 2.206 443 Y HA 0.082 4.631 4.550 -0.000 0.000 0.292 443 Y C 1.338 177.013 175.900 -0.375 0.000 1.123 443 Y CA 0.803 58.752 58.100 -0.252 0.000 1.142 443 Y CB -0.027 38.383 38.460 -0.084 0.000 1.006 443 Y HN -0.225 nan 8.280 nan 0.000 0.518 444 V N 1.297 121.104 119.914 -0.178 0.000 2.668 444 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 444 V C -1.237 174.735 176.094 -0.202 0.000 1.071 444 V CA -0.861 61.272 62.300 -0.278 0.000 0.894 444 V CB 2.083 33.669 31.823 -0.396 0.000 1.008 444 V HN -0.019 nan 8.190 nan 0.000 0.425 445 L N 3.573 124.729 121.223 -0.113 0.000 2.466 445 L HA 0.619 4.958 4.340 -0.000 0.000 0.258 445 L C -0.763 176.198 176.870 0.151 0.000 0.973 445 L CA -0.381 54.459 54.840 0.001 0.000 0.826 445 L CB 1.660 43.730 42.059 0.017 0.000 1.372 445 L HN 0.339 nan 8.230 nan 0.000 0.409 446 F N 1.522 121.586 119.950 0.189 0.000 2.578 446 F HA 0.153 4.680 4.527 -0.000 0.000 0.376 446 F C 1.034 176.851 175.800 0.029 0.000 1.085 446 F CA 0.102 58.120 58.000 0.029 0.000 1.260 446 F CB 0.296 39.278 39.000 -0.030 0.000 1.095 446 F HN 0.386 nan 8.300 nan 0.000 0.573 447 K N 3.557 124.077 120.400 0.200 0.000 2.326 447 K HA 0.071 4.391 4.320 -0.000 0.000 0.275 447 K C 0.188 176.854 176.600 0.110 0.000 1.018 447 K CA -0.704 55.670 56.287 0.145 0.000 0.962 447 K CB 0.565 33.135 32.500 0.116 0.000 0.953 447 K HN 0.367 nan 8.250 nan 0.000 0.475 448 K N 1.988 122.449 120.400 0.102 0.000 2.368 448 K HA 0.104 4.424 4.320 -0.000 0.000 0.282 448 K C -0.849 175.780 176.600 0.050 0.000 1.035 448 K CA 0.346 56.675 56.287 0.070 0.000 0.973 448 K CB 1.057 33.600 32.500 0.071 0.000 0.957 448 K HN 0.664 nan 8.250 nan 0.000 0.474 449 S N 1.664 117.381 115.700 0.027 0.000 2.578 449 S HA 0.207 4.677 4.470 -0.000 0.000 0.272 449 S C -0.993 173.609 174.600 0.004 0.000 1.145 449 S CA -0.558 57.652 58.200 0.018 0.000 0.835 449 S CB 0.813 64.023 63.200 0.016 0.000 1.104 449 S HN 0.665 nan 8.310 nan 0.000 0.458 450 D N 0.681 121.083 120.400 0.003 0.000 2.469 450 D HA 0.332 4.971 4.640 -0.000 0.000 0.213 450 D C -0.140 176.157 176.300 -0.005 0.000 1.135 450 D CA -0.136 53.863 54.000 -0.003 0.000 0.834 450 D CB 0.339 41.139 40.800 0.000 0.000 1.009 450 D HN 0.057 nan 8.370 nan 0.000 0.507 451 K N 1.305 121.703 120.400 -0.002 0.000 2.259 451 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 451 K C -2.713 173.884 176.600 -0.004 0.000 0.936 451 K CA -2.333 53.952 56.287 -0.002 0.000 0.810 451 K CB 1.293 33.795 32.500 0.003 0.000 1.143 451 K HN -0.064 nan 8.250 nan 0.000 0.427 452 P HA 0.148 nan 4.420 nan 0.000 0.267 452 P C -0.476 176.833 177.300 0.016 0.000 1.209 452 P CA 0.020 63.117 63.100 -0.006 0.000 0.763 452 P CB 0.374 32.072 31.700 -0.002 0.000 0.816 453 L N 3.711 124.939 121.223 0.008 0.000 2.343 453 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 453 L C -0.116 176.794 176.870 0.067 0.000 1.056 453 L CA -0.894 53.965 54.840 0.031 0.000 0.804 453 L CB 0.753 42.812 42.059 0.001 0.000 1.203 453 L HN 0.383 nan 8.230 nan 0.000 0.440 454 Y N 1.248 121.524 120.300 -0.039 0.000 2.485 454 Y HA 0.640 5.190 4.550 -0.000 0.000 0.345 454 Y C 0.693 176.573 175.900 -0.035 0.000 0.998 454 Y CA 0.346 58.423 58.100 -0.039 0.000 1.059 454 Y CB 1.808 40.250 38.460 -0.030 0.000 1.234 454 Y HN 0.776 nan 8.280 nan 0.000 0.461 455 G N 3.999 112.234 108.800 -0.942 0.000 2.596 455 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.295 455 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.295 455 G C 0.586 175.347 174.900 -0.231 0.000 1.240 455 G CA 0.672 45.373 45.100 -0.666 0.000 0.985 455 G HN 0.750 nan 8.290 nan 0.000 0.555 456 N N 1.088 119.708 118.700 -0.133 0.000 2.309 456 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 456 N C 1.650 177.187 175.510 0.046 0.000 1.018 456 N CA 1.362 54.406 53.050 -0.011 0.000 0.876 456 N CB -0.437 37.977 38.487 -0.121 0.000 0.972 456 N HN 0.570 nan 8.380 nan 0.000 0.434 457 D N 1.333 121.740 120.400 0.010 0.000 2.309 457 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 457 D C 1.821 178.136 176.300 0.025 0.000 0.968 457 D CA 0.461 54.485 54.000 0.040 0.000 0.882 457 D CB 0.083 40.912 40.800 0.049 0.000 0.918 457 D HN 0.473 nan 8.370 nan 0.000 0.503 458 R N -1.316 119.153 120.500 -0.051 0.000 2.193 458 R HA 0.008 4.347 4.340 -0.000 0.000 0.213 458 R C 0.110 176.310 176.300 -0.166 0.000 1.055 458 R CA 0.351 56.365 56.100 -0.143 0.000 0.995 458 R CB -0.187 29.940 30.300 -0.288 0.000 0.893 458 R HN -0.039 nan 8.270 nan 0.000 0.459 459 F N 1.450 121.423 119.950 0.038 0.000 2.483 459 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 459 F C -0.003 175.796 175.800 -0.002 0.000 1.064 459 F CA -1.194 56.793 58.000 -0.021 0.000 0.986 459 F CB 1.723 40.667 39.000 -0.094 0.000 1.218 459 F HN 0.124 nan 8.300 nan 0.000 0.484 460 E N 0.394 120.715 120.200 0.202 0.000 2.433 460 E HA 0.799 5.149 4.350 -0.000 0.000 0.278 460 E C -0.813 175.633 176.600 -0.256 0.000 0.976 460 E CA -1.233 55.213 56.400 0.076 0.000 0.793 460 E CB 2.444 32.277 29.700 0.222 0.000 1.311 460 E HN 0.897 nan 8.360 nan 0.000 0.460 461 G N 0.023 108.411 108.800 -0.686 0.000 2.351 461 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.353 461 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.353 461 G C -0.612 173.557 174.900 -1.219 0.000 1.358 461 G CA -0.305 43.905 45.100 -1.484 0.000 0.995 461 G HN 0.580 nan 8.290 nan 0.000 0.611 462 Y N 0.162 119.613 120.300 -1.414 0.000 2.081 462 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 462 Y C 3.027 178.827 175.900 -0.167 0.000 1.163 462 Y CA 2.875 60.659 58.100 -0.528 0.000 1.135 462 Y CB -0.753 37.676 38.460 -0.051 0.000 0.970 462 Y HN 0.597 nan 8.280 nan 0.000 0.498 463 C N -0.343 118.775 119.300 -0.303 0.000 2.422 463 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 463 C C 2.754 177.544 174.990 -0.332 0.000 1.305 463 C CA 0.755 59.536 59.018 -0.394 0.000 1.757 463 C CB -1.603 25.981 27.740 -0.260 0.000 1.962 463 C HN 0.571 nan 8.230 nan 0.000 0.499 464 I N 1.513 121.932 120.570 -0.252 0.000 2.202 464 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 464 I C 1.965 178.047 176.117 -0.057 0.000 1.091 464 I CA 1.773 62.997 61.300 -0.126 0.000 1.368 464 I CB -0.576 37.389 38.000 -0.060 0.000 1.058 464 I HN 0.248 nan 8.210 nan 0.000 0.410 465 D N -0.233 120.163 120.400 -0.007 0.000 2.117 465 D HA -0.168 4.471 4.640 -0.000 0.000 0.198 465 D C 2.077 178.351 176.300 -0.044 0.000 0.982 465 D CA 0.890 54.938 54.000 0.080 0.000 0.828 465 D CB -0.441 40.534 40.800 0.292 0.000 0.967 465 D HN 0.170 nan 8.370 nan 0.000 0.464 466 L N 0.453 121.560 121.223 -0.193 0.000 2.013 466 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 466 L C 2.050 178.758 176.870 -0.270 0.000 1.073 466 L CA 1.550 56.210 54.840 -0.300 0.000 0.753 466 L CB -0.626 41.074 42.059 -0.599 0.000 0.890 466 L HN 0.072 nan 8.230 nan 0.000 0.432 467 L N -0.787 120.253 121.223 -0.304 0.000 1.989 467 L HA -0.263 4.076 4.340 -0.000 0.000 0.211 467 L C 2.865 179.480 176.870 -0.426 0.000 1.071 467 L CA 1.834 56.438 54.840 -0.394 0.000 0.749 467 L CB -0.373 41.415 42.059 -0.452 0.000 0.890 467 L HN 0.322 nan 8.230 nan 0.000 0.431 468 R N -0.305 120.068 120.500 -0.213 0.000 2.091 468 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 468 R C 2.241 178.464 176.300 -0.127 0.000 1.136 468 R CA 1.509 57.559 56.100 -0.082 0.000 0.959 468 R CB -0.046 30.285 30.300 0.053 0.000 0.856 468 R HN 0.305 nan 8.270 nan 0.000 0.437 469 E N 0.635 120.772 120.200 -0.104 0.000 2.031 469 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 469 E C 2.108 178.642 176.600 -0.110 0.000 0.994 469 E CA 1.345 57.699 56.400 -0.077 0.000 0.800 469 E CB -0.331 29.347 29.700 -0.036 0.000 0.752 469 E HN 0.417 nan 8.360 nan 0.000 0.447 470 L N 0.673 121.819 121.223 -0.130 0.000 2.079 470 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 470 L C 2.694 179.456 176.870 -0.179 0.000 1.081 470 L CA 1.023 55.826 54.840 -0.062 0.000 0.752 470 L CB -0.537 41.529 42.059 0.011 0.000 0.896 470 L HN 0.082 nan 8.230 nan 0.000 0.433 471 S N -0.711 114.670 115.700 -0.532 0.000 2.356 471 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 471 S C 1.999 176.320 174.600 -0.466 0.000 1.032 471 S CA 1.940 59.536 58.200 -1.007 0.000 1.005 471 S CB -0.164 62.566 63.200 -0.783 0.000 0.867 471 S HN 0.448 nan 8.310 nan 0.000 0.449 472 T N 2.153 116.563 114.554 -0.241 0.000 2.635 472 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 472 T C 1.687 176.332 174.700 -0.091 0.000 1.040 472 T CA 1.830 63.856 62.100 -0.123 0.000 1.156 472 T CB -0.453 68.375 68.868 -0.067 0.000 0.863 472 T HN 0.267 nan 8.240 nan 0.000 0.430 473 I N 0.421 120.949 120.570 -0.070 0.000 2.133 473 I HA -0.043 4.127 4.170 -0.000 0.000 0.238 473 I C 2.214 178.336 176.117 0.008 0.000 1.074 473 I CA 1.300 62.590 61.300 -0.017 0.000 1.342 473 I CB -0.310 37.694 38.000 0.005 0.000 1.053 473 I HN 0.170 nan 8.210 nan 0.000 0.404 474 L N -0.174 121.070 121.223 0.034 0.000 2.492 474 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 474 L C 1.380 178.326 176.870 0.125 0.000 1.132 474 L CA 0.606 55.533 54.840 0.145 0.000 0.850 474 L CB -0.666 41.605 42.059 0.352 0.000 0.966 474 L HN 0.557 nan 8.230 nan 0.000 0.454 475 G N 1.180 109.952 108.800 -0.046 0.000 2.221 475 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 475 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 475 G C 0.091 174.995 174.900 0.007 0.000 1.041 475 G CA 0.437 45.505 45.100 -0.054 0.000 0.807 475 G HN 0.392 nan 8.290 nan 0.000 0.502 476 F N -0.107 119.852 119.950 0.015 0.000 2.408 476 F HA 0.857 5.383 4.527 -0.000 0.000 0.325 476 F C 0.537 176.389 175.800 0.087 0.000 1.082 476 F CA -0.875 57.137 58.000 0.019 0.000 1.032 476 F CB 0.748 39.718 39.000 -0.049 0.000 1.259 476 F HN 0.138 nan 8.300 nan 0.000 0.503 477 T N 0.842 115.563 114.554 0.278 0.000 2.902 477 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 477 T C -1.237 173.691 174.700 0.380 0.000 1.009 477 T CA -0.560 61.670 62.100 0.216 0.000 1.051 477 T CB 1.118 70.037 68.868 0.083 0.000 0.999 477 T HN 0.765 nan 8.240 nan 0.000 0.474 478 Y N -1.016 119.359 120.300 0.125 0.000 2.534 478 Y HA 0.722 5.272 4.550 -0.000 0.000 0.345 478 Y C -0.783 175.146 175.900 0.048 0.000 1.031 478 Y CA -1.522 56.653 58.100 0.125 0.000 1.022 478 Y CB 1.601 40.200 38.460 0.232 0.000 1.292 478 Y HN 0.804 nan 8.280 nan 0.000 0.459 479 E N 4.476 124.723 120.200 0.078 0.000 2.155 479 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 479 E C -1.387 175.248 176.600 0.058 0.000 0.886 479 E CA -0.703 55.695 56.400 -0.004 0.000 0.752 479 E CB 1.134 30.829 29.700 -0.009 0.000 1.133 479 E HN 0.832 nan 8.360 nan 0.000 0.414 480 I N 4.859 125.470 120.570 0.068 0.000 2.529 480 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 480 I C 0.329 176.483 176.117 0.062 0.000 1.082 480 I CA -0.053 61.286 61.300 0.064 0.000 1.406 480 I CB 0.608 38.658 38.000 0.085 0.000 1.405 480 I HN 0.514 nan 8.210 nan 0.000 0.548 481 R N 5.637 126.137 120.500 0.000 0.000 2.533 481 R HA 0.493 4.833 4.340 -0.000 0.000 0.288 481 R C -1.735 174.541 176.300 -0.040 0.000 1.039 481 R CA -0.998 55.116 56.100 0.023 0.000 0.909 481 R CB 1.102 31.409 30.300 0.012 0.000 1.195 481 R HN 0.264 nan 8.270 nan 0.000 0.438 482 L N 3.291 124.518 121.223 0.006 0.000 2.485 482 L HA 0.076 4.416 4.340 -0.000 0.000 0.275 482 L C 0.192 177.031 176.870 -0.051 0.000 1.207 482 L CA -0.157 54.649 54.840 -0.056 0.000 0.855 482 L CB 0.979 43.059 42.059 0.034 0.000 1.114 482 L HN 0.530 nan 8.230 nan 0.000 0.485 483 V N 4.954 124.810 119.914 -0.098 0.000 2.583 483 V HA -0.096 4.024 4.120 -0.000 0.000 0.302 483 V C 1.719 177.796 176.094 -0.028 0.000 1.033 483 V CA -0.089 62.165 62.300 -0.076 0.000 1.194 483 V CB -0.361 31.396 31.823 -0.109 0.000 0.879 483 V HN 0.770 nan 8.190 nan 0.000 0.482 484 E N 3.782 123.975 120.200 -0.010 0.000 2.068 484 E HA -0.260 4.090 4.350 -0.000 0.000 0.207 484 E C 1.808 178.418 176.600 0.016 0.000 1.032 484 E CA 2.117 58.523 56.400 0.010 0.000 0.839 484 E CB -0.121 29.586 29.700 0.011 0.000 0.758 484 E HN 1.046 nan 8.360 nan 0.000 0.457 485 D N -0.949 119.459 120.400 0.014 0.000 2.347 485 D HA -0.047 4.593 4.640 -0.000 0.000 0.213 485 D C 1.078 177.394 176.300 0.026 0.000 0.985 485 D CA 1.046 55.060 54.000 0.025 0.000 0.879 485 D CB 0.133 40.953 40.800 0.032 0.000 0.919 485 D HN 0.266 nan 8.370 nan 0.000 0.526 486 G N 0.929 109.733 108.800 0.007 0.000 2.176 486 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 486 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 486 G C -0.034 174.877 174.900 0.019 0.000 1.024 486 G CA 0.474 45.576 45.100 0.003 0.000 0.755 486 G HN 0.485 nan 8.290 nan 0.000 0.507 487 K N -1.970 118.441 120.400 0.019 0.000 2.395 487 K HA 0.606 4.926 4.320 -0.000 0.000 0.247 487 K C 0.544 177.176 176.600 0.053 0.000 0.973 487 K CA -1.157 55.185 56.287 0.091 0.000 0.828 487 K CB 1.227 33.799 32.500 0.120 0.000 1.272 487 K HN -0.054 nan 8.250 nan 0.000 0.439 488 Y N 0.507 120.831 120.300 0.041 0.000 2.153 488 Y HA 0.059 4.609 4.550 -0.000 0.000 0.289 488 Y C 1.120 177.061 175.900 0.067 0.000 1.127 488 Y CA 1.403 59.523 58.100 0.034 0.000 1.131 488 Y CB 0.466 38.949 38.460 0.039 0.000 0.995 488 Y HN 0.798 nan 8.280 nan 0.000 0.505 489 G N -0.619 108.364 108.800 0.304 0.000 2.486 489 G HA2 0.417 4.377 3.960 -0.000 0.000 0.220 489 G HA3 0.417 4.377 3.960 -0.000 0.000 0.220 489 G C -1.309 173.874 174.900 0.471 0.000 1.313 489 G CA -0.568 44.731 45.100 0.332 0.000 1.187 489 G HN 0.422 nan 8.290 nan 0.000 0.599 490 A N 1.985 125.028 122.820 0.372 0.000 2.354 490 A HA 0.918 5.238 4.320 -0.000 0.000 0.321 490 A C 0.103 177.566 177.584 -0.202 0.000 1.125 490 A CA -0.646 51.514 52.037 0.204 0.000 0.799 490 A CB 1.720 20.770 19.000 0.084 0.000 1.293 490 A HN 0.813 nan 8.150 nan 0.000 0.452 491 Q N 0.667 119.983 119.800 -0.806 0.000 2.274 491 Q HA 0.268 4.607 4.340 -0.000 0.000 0.256 491 Q C -0.947 174.740 176.000 -0.522 0.000 0.927 491 Q CA -0.419 54.649 55.803 -1.225 0.000 0.939 491 Q CB 0.779 28.593 28.738 -1.539 0.000 1.201 491 Q HN 0.763 nan 8.270 nan 0.000 0.426 492 D N 2.955 123.129 120.400 -0.378 0.000 2.450 492 D HA -0.084 4.556 4.640 -0.000 0.000 0.247 492 D C 0.413 176.607 176.300 -0.176 0.000 1.162 492 D CA 0.197 54.079 54.000 -0.197 0.000 0.879 492 D CB 0.842 41.566 40.800 -0.127 0.000 1.163 492 D HN 0.487 nan 8.370 nan 0.000 0.472 493 D N 2.702 123.036 120.400 -0.111 0.000 2.092 493 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 493 D C 1.996 178.260 176.300 -0.060 0.000 0.994 493 D CA 1.033 54.987 54.000 -0.077 0.000 0.828 493 D CB -0.035 40.747 40.800 -0.031 0.000 0.963 493 D HN 0.315 nan 8.370 nan 0.000 0.450 494 V N 1.903 121.790 119.914 -0.045 0.000 2.233 494 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 494 V C 1.801 177.870 176.094 -0.041 0.000 1.050 494 V CA 2.040 64.321 62.300 -0.032 0.000 1.010 494 V CB -0.518 31.293 31.823 -0.020 0.000 0.637 494 V HN 0.362 nan 8.190 nan 0.000 0.444 495 N N 0.028 118.696 118.700 -0.053 0.000 2.204 495 N HA 0.100 4.840 4.740 -0.000 0.000 0.219 495 N C 1.139 176.603 175.510 -0.075 0.000 1.151 495 N CA 0.752 53.772 53.050 -0.050 0.000 0.867 495 N CB 0.847 39.314 38.487 -0.033 0.000 1.043 495 N HN 0.542 nan 8.380 nan 0.000 0.516 496 G N 1.335 110.062 108.800 -0.121 0.000 2.395 496 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.300 496 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.300 496 G C -0.517 174.250 174.900 -0.222 0.000 0.998 496 G CA 0.353 45.339 45.100 -0.190 0.000 1.046 496 G HN 0.595 nan 8.290 nan 0.000 0.513 497 Q N -1.651 118.017 119.800 -0.220 0.000 2.309 497 Q HA 0.530 4.870 4.340 -0.000 0.000 0.264 497 Q C -0.282 175.592 176.000 -0.211 0.000 1.008 497 Q CA -0.897 54.820 55.803 -0.143 0.000 0.853 497 Q CB 1.493 30.209 28.738 -0.036 0.000 1.314 497 Q HN 0.417 nan 8.270 nan 0.000 0.448 498 W N 2.061 123.361 121.300 0.000 0.000 2.313 498 W HA 0.133 4.793 4.660 -0.000 0.000 0.328 498 W C 1.143 177.665 176.519 0.005 0.000 1.197 498 W CA -0.128 57.217 57.345 0.001 0.000 1.235 498 W CB 0.599 30.053 29.460 -0.010 0.000 1.158 498 W HN 0.748 nan 8.180 nan 0.000 0.578 499 N N 0.219 119.093 118.700 0.291 0.000 2.742 499 N HA 0.167 4.907 4.740 -0.000 0.000 0.233 499 N C 1.095 176.687 175.510 0.136 0.000 1.033 499 N CA 0.813 53.959 53.050 0.161 0.000 0.993 499 N CB -0.863 37.687 38.487 0.105 0.000 1.544 499 N HN 0.482 nan 8.380 nan 0.000 0.459 500 G N 1.200 110.090 108.800 0.151 0.000 3.152 500 G HA2 0.184 4.143 3.960 -0.000 0.000 0.157 500 G HA3 0.184 4.143 3.960 -0.000 0.000 0.157 500 G C 1.119 176.032 174.900 0.021 0.000 1.786 500 G CA 0.266 45.413 45.100 0.078 0.000 1.055 500 G HN 0.181 nan 8.290 nan 0.000 0.528 501 M N -0.672 118.907 119.600 -0.035 0.000 2.144 501 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 501 M C 2.687 178.935 176.300 -0.088 0.000 1.067 501 M CA 0.949 56.197 55.300 -0.086 0.000 1.095 501 M CB -0.399 32.118 32.600 -0.138 0.000 1.365 501 M HN 0.179 nan 8.290 nan 0.000 0.406 502 V N -0.051 119.824 119.914 -0.064 0.000 2.282 502 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 502 V C 2.407 178.433 176.094 -0.114 0.000 1.057 502 V CA 2.239 64.446 62.300 -0.156 0.000 1.032 502 V CB -0.722 31.001 31.823 -0.167 0.000 0.645 502 V HN 0.446 nan 8.190 nan 0.000 0.447 503 R N 0.677 121.187 120.500 0.016 0.000 2.073 503 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 503 R C 2.134 178.435 176.300 0.001 0.000 1.134 503 R CA 1.858 57.989 56.100 0.051 0.000 0.952 503 R CB -0.729 29.636 30.300 0.108 0.000 0.850 503 R HN 0.618 nan 8.270 nan 0.000 0.433 504 E N 0.088 120.277 120.200 -0.018 0.000 2.171 504 E HA -0.207 4.142 4.350 -0.000 0.000 0.197 504 E C 1.942 178.512 176.600 -0.051 0.000 0.997 504 E CA 1.410 57.794 56.400 -0.028 0.000 0.810 504 E CB -0.167 29.508 29.700 -0.042 0.000 0.738 504 E HN 0.355 nan 8.360 nan 0.000 0.467 505 L N 0.511 121.673 121.223 -0.102 0.000 2.044 505 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 505 L C 2.460 179.237 176.870 -0.154 0.000 1.075 505 L CA 0.885 55.627 54.840 -0.163 0.000 0.747 505 L CB -0.379 41.540 42.059 -0.233 0.000 0.903 505 L HN 0.158 nan 8.230 nan 0.000 0.435 506 I N 0.155 120.668 120.570 -0.096 0.000 2.151 506 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 506 I C 1.764 177.995 176.117 0.190 0.000 1.080 506 I CA 1.368 62.665 61.300 -0.005 0.000 1.339 506 I CB -0.694 37.307 38.000 0.002 0.000 1.039 506 I HN 0.294 nan 8.210 nan 0.000 0.409 507 D N -0.202 120.277 120.400 0.131 0.000 2.351 507 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 507 D C 0.666 177.124 176.300 0.263 0.000 0.968 507 D CA 0.865 54.956 54.000 0.152 0.000 0.899 507 D CB -0.439 40.403 40.800 0.070 0.000 0.907 507 D HN 0.421 nan 8.370 nan 0.000 0.514 508 H N -1.593 117.457 119.070 -0.032 0.000 3.179 508 H HA -0.164 4.391 4.556 -0.000 0.000 0.250 508 H C 1.327 176.641 175.328 -0.022 0.000 1.142 508 H CA 0.859 56.891 56.048 -0.027 0.000 1.165 508 H CB -1.778 27.974 29.762 -0.018 0.000 1.253 508 H HN 0.219 nan 8.280 nan 0.000 0.325 509 K N -0.356 120.090 120.400 0.076 0.000 2.152 509 K HA 0.155 4.474 4.320 -0.000 0.000 0.206 509 K C 1.094 177.696 176.600 0.003 0.000 1.048 509 K CA 1.267 57.573 56.287 0.032 0.000 0.933 509 K CB 0.254 32.764 32.500 0.017 0.000 0.721 509 K HN 0.376 nan 8.250 nan 0.000 0.447 510 A N 0.327 123.131 122.820 -0.027 0.000 2.423 510 A HA 0.276 4.596 4.320 -0.000 0.000 0.304 510 A C -0.281 177.250 177.584 -0.088 0.000 1.104 510 A CA -0.798 51.204 52.037 -0.059 0.000 0.757 510 A CB 1.313 20.264 19.000 -0.081 0.000 1.313 510 A HN -0.038 nan 8.150 nan 0.000 0.423 511 D N -0.466 119.869 120.400 -0.108 0.000 2.201 511 D HA 0.155 4.794 4.640 -0.000 0.000 0.209 511 D C -0.363 175.832 176.300 -0.176 0.000 0.961 511 D CA 1.349 55.268 54.000 -0.134 0.000 0.861 511 D CB 0.226 40.898 40.800 -0.212 0.000 0.997 511 D HN 0.227 nan 8.370 nan 0.000 0.486 512 L N -0.198 120.907 121.223 -0.195 0.000 2.388 512 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 512 L C -0.855 175.909 176.870 -0.177 0.000 0.998 512 L CA -1.041 53.676 54.840 -0.204 0.000 0.817 512 L CB 2.167 44.067 42.059 -0.264 0.000 1.338 512 L HN -0.199 nan 8.230 nan 0.000 0.414 513 A N 2.705 125.427 122.820 -0.164 0.000 2.328 513 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 513 A C -1.055 176.452 177.584 -0.129 0.000 1.347 513 A CA -0.462 51.484 52.037 -0.152 0.000 0.842 513 A CB 0.615 19.526 19.000 -0.147 0.000 1.148 513 A HN 0.359 nan 8.150 nan 0.000 0.499 514 V N 2.318 122.123 119.914 -0.181 0.000 2.304 514 V HA 0.703 4.823 4.120 -0.000 0.000 0.269 514 V C 0.431 176.395 176.094 -0.218 0.000 1.036 514 V CA 0.573 62.744 62.300 -0.216 0.000 0.840 514 V CB 0.076 31.719 31.823 -0.301 0.000 1.036 514 V HN 1.242 nan 8.190 nan 0.000 0.466 515 A N 6.536 129.274 122.820 -0.138 0.000 2.586 515 A HA 0.812 5.132 4.320 -0.000 0.000 0.290 515 A C -2.906 174.530 177.584 -0.247 0.000 1.086 515 A CA -1.137 50.777 52.037 -0.206 0.000 0.665 515 A CB 1.523 20.351 19.000 -0.288 0.000 1.279 515 A HN 0.419 nan 8.150 nan 0.000 0.423 516 P HA 0.072 nan 4.420 nan 0.000 0.238 516 P C -0.572 176.237 177.300 -0.818 0.000 1.649 516 P CA 0.514 62.807 63.100 -1.345 0.000 0.960 516 P CB -0.389 30.415 31.700 -1.494 0.000 1.911 517 L N 1.122 122.150 121.223 -0.325 0.000 2.261 517 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 517 L C 0.375 177.282 176.870 0.062 0.000 1.059 517 L CA -0.703 54.179 54.840 0.071 0.000 0.816 517 L CB 1.075 43.274 42.059 0.234 0.000 1.191 517 L HN 0.093 nan 8.230 nan 0.000 0.431 518 A N 6.396 129.273 122.820 0.095 0.000 2.450 518 A HA 0.330 4.650 4.320 -0.000 0.000 0.255 518 A C 0.108 177.542 177.584 -0.251 0.000 1.096 518 A CA -0.387 51.688 52.037 0.063 0.000 0.778 518 A CB -0.012 19.027 19.000 0.065 0.000 1.031 518 A HN 0.750 nan 8.150 nan 0.000 0.494 519 I N 3.111 123.330 120.570 -0.585 0.000 2.483 519 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 519 I C 0.353 176.284 176.117 -0.310 0.000 1.112 519 I CA 0.624 61.363 61.300 -0.935 0.000 1.350 519 I CB -0.153 37.350 38.000 -0.829 0.000 1.419 519 I HN 0.523 nan 8.210 nan 0.000 0.523 520 T N 5.064 119.569 114.554 -0.082 0.000 2.885 520 T HA 0.137 4.487 4.350 -0.000 0.000 0.285 520 T C 0.537 175.329 174.700 0.154 0.000 1.019 520 T CA -0.371 61.770 62.100 0.069 0.000 1.010 520 T CB 1.728 70.670 68.868 0.122 0.000 1.022 520 T HN 0.493 nan 8.240 nan 0.000 0.466 521 Y N 3.514 123.839 120.300 0.042 0.000 2.128 521 Y HA -0.185 4.364 4.550 -0.000 0.000 0.284 521 Y C 1.890 177.842 175.900 0.088 0.000 1.154 521 Y CA 1.774 59.905 58.100 0.052 0.000 1.149 521 Y CB -0.917 37.560 38.460 0.028 0.000 0.976 521 Y HN 0.409 nan 8.280 nan 0.000 0.505 522 V N 1.085 120.936 119.914 -0.105 0.000 2.343 522 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 522 V C 2.439 178.539 176.094 0.010 0.000 1.051 522 V CA 2.313 64.569 62.300 -0.075 0.000 1.036 522 V CB -0.858 31.064 31.823 0.165 0.000 0.654 522 V HN 0.316 nan 8.190 nan 0.000 0.451 523 R N 0.138 120.647 120.500 0.015 0.000 2.096 523 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 523 R C 2.391 178.584 176.300 -0.178 0.000 1.127 523 R CA 1.662 57.642 56.100 -0.201 0.000 0.968 523 R CB -0.298 30.058 30.300 0.093 0.000 0.861 523 R HN 0.549 nan 8.270 nan 0.000 0.440 524 E N 1.114 121.332 120.200 0.029 0.000 2.204 524 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 524 E C 1.425 177.982 176.600 -0.070 0.000 0.989 524 E CA 1.232 57.660 56.400 0.047 0.000 0.824 524 E CB 0.132 29.928 29.700 0.160 0.000 0.756 524 E HN 0.115 nan 8.360 nan 0.000 0.477 525 K N -0.618 119.711 120.400 -0.119 0.000 2.209 525 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 525 K C 1.663 178.191 176.600 -0.120 0.000 1.048 525 K CA 1.432 57.654 56.287 -0.109 0.000 0.940 525 K CB 0.194 32.622 32.500 -0.120 0.000 0.729 525 K HN 0.249 nan 8.250 nan 0.000 0.451 526 V N -2.707 117.068 119.914 -0.232 0.000 3.604 526 V HA 0.324 4.444 4.120 -0.000 0.000 0.277 526 V C 0.387 176.287 176.094 -0.323 0.000 1.399 526 V CA -0.338 61.794 62.300 -0.280 0.000 1.034 526 V CB 0.234 31.772 31.823 -0.474 0.000 0.824 526 V HN -0.075 nan 8.190 nan 0.000 0.439 527 I N 0.620 120.975 120.570 -0.359 0.000 2.865 527 I HA 0.614 4.783 4.170 -0.000 0.000 0.302 527 I C -1.219 174.698 176.117 -0.334 0.000 1.140 527 I CA -0.246 60.816 61.300 -0.398 0.000 1.021 527 I CB 2.341 39.991 38.000 -0.583 0.000 1.233 527 I HN -0.057 nan 8.210 nan 0.000 0.427 528 D N 3.486 123.706 120.400 -0.301 0.000 2.256 528 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 528 D C -1.152 174.987 176.300 -0.268 0.000 1.093 528 D CA 0.439 54.321 54.000 -0.197 0.000 0.882 528 D CB 0.751 41.475 40.800 -0.127 0.000 1.185 528 D HN 0.041 nan 8.370 nan 0.000 0.437 529 F N 0.732 120.653 119.950 -0.049 0.000 2.522 529 F HA 0.300 4.826 4.527 -0.000 0.000 0.324 529 F C 0.993 176.790 175.800 -0.005 0.000 1.077 529 F CA -0.877 57.108 58.000 -0.025 0.000 0.944 529 F CB 1.367 40.357 39.000 -0.017 0.000 1.175 529 F HN 0.199 nan 8.300 nan 0.000 0.468 530 S N 2.269 118.122 115.700 0.255 0.000 2.617 530 S HA 0.356 4.826 4.470 -0.000 0.000 0.259 530 S C -0.148 174.544 174.600 0.153 0.000 1.301 530 S CA -0.902 57.397 58.200 0.166 0.000 0.984 530 S CB 0.502 63.794 63.200 0.153 0.000 0.954 530 S HN 0.546 nan 8.310 nan 0.000 0.572 531 K N 1.206 121.667 120.400 0.102 0.000 2.258 531 K HA 0.276 4.595 4.320 -0.000 0.000 0.264 531 K C -2.530 174.110 176.600 0.068 0.000 1.007 531 K CA -1.585 54.737 56.287 0.058 0.000 0.941 531 K CB -0.242 32.284 32.500 0.043 0.000 0.966 531 K HN 0.431 nan 8.250 nan 0.000 0.480 532 P HA -0.099 nan 4.420 nan 0.000 0.265 532 P C -0.141 177.168 177.300 0.014 0.000 1.187 532 P CA 0.342 63.380 63.100 -0.103 0.000 0.766 532 P CB 0.147 31.742 31.700 -0.176 0.000 0.820 533 F N 0.262 120.244 119.950 0.053 0.000 2.746 533 F HA 0.467 4.994 4.527 -0.000 0.000 0.297 533 F C 0.540 176.418 175.800 0.130 0.000 1.113 533 F CA 0.008 58.059 58.000 0.085 0.000 1.367 533 F CB 0.084 39.129 39.000 0.075 0.000 1.111 533 F HN 0.075 nan 8.300 nan 0.000 0.590 534 M N 1.368 120.784 119.600 -0.306 0.000 2.421 534 M HA 0.344 4.824 4.480 -0.000 0.000 0.287 534 M C -1.251 174.833 176.300 -0.361 0.000 1.183 534 M CA -0.517 54.652 55.300 -0.219 0.000 0.916 534 M CB 2.873 35.401 32.600 -0.121 0.000 1.701 534 M HN 0.096 nan 8.290 nan 0.000 0.470 535 T N 2.759 117.144 114.554 -0.283 0.000 2.895 535 T HA 0.877 5.227 4.350 -0.000 0.000 0.283 535 T C -0.452 174.051 174.700 -0.328 0.000 1.014 535 T CA -0.828 61.087 62.100 -0.309 0.000 1.037 535 T CB 1.670 70.412 68.868 -0.210 0.000 1.006 535 T HN 0.598 nan 8.240 nan 0.000 0.468 536 L N -1.401 119.605 121.223 -0.360 0.000 2.630 536 L HA 1.062 5.401 4.340 -0.000 0.000 0.249 536 L C -0.393 176.309 176.870 -0.280 0.000 1.130 536 L CA -1.033 53.617 54.840 -0.318 0.000 0.987 536 L CB 1.030 42.848 42.059 -0.402 0.000 1.575 536 L HN 1.105 nan 8.230 nan 0.000 0.386 537 G N -0.414 108.236 108.800 -0.250 0.000 2.523 537 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 537 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 537 G C -1.344 173.401 174.900 -0.257 0.000 1.450 537 G CA -0.836 44.099 45.100 -0.275 0.000 0.790 537 G HN 0.643 nan 8.290 nan 0.000 0.496 538 I N 1.037 121.398 120.570 -0.349 0.000 2.692 538 I HA 0.406 4.575 4.170 -0.000 0.000 0.284 538 I C 0.828 176.814 176.117 -0.218 0.000 1.159 538 I CA 0.448 61.564 61.300 -0.308 0.000 1.423 538 I CB 1.260 38.977 38.000 -0.470 0.000 1.380 538 I HN 0.445 nan 8.210 nan 0.000 0.580 539 S N 5.066 120.680 115.700 -0.142 0.000 2.819 539 S HA 0.676 5.146 4.470 -0.000 0.000 0.299 539 S C -1.108 173.450 174.600 -0.069 0.000 1.192 539 S CA -0.561 57.584 58.200 -0.092 0.000 0.847 539 S CB 1.316 64.479 63.200 -0.062 0.000 1.224 539 S HN 0.337 nan 8.310 nan 0.000 0.537 540 I N 2.283 122.831 120.570 -0.036 0.000 2.378 540 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 540 I C -0.802 175.354 176.117 0.065 0.000 0.992 540 I CA -0.330 60.961 61.300 -0.015 0.000 1.154 540 I CB 1.708 39.674 38.000 -0.056 0.000 1.315 540 I HN 0.423 nan 8.210 nan 0.000 0.448 541 L N 7.723 129.031 121.223 0.141 0.000 2.313 541 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 541 L C -1.614 175.470 176.870 0.356 0.000 1.013 541 L CA -0.487 54.495 54.840 0.238 0.000 0.816 541 L CB 1.332 43.566 42.059 0.292 0.000 1.236 541 L HN 0.603 nan 8.230 nan 0.000 0.419 542 Y N 2.999 123.370 120.300 0.117 0.000 2.725 542 Y HA 0.387 4.937 4.550 -0.000 0.000 0.333 542 Y C -0.385 175.565 175.900 0.083 0.000 1.242 542 Y CA -1.109 57.053 58.100 0.103 0.000 1.059 542 Y CB 1.287 39.789 38.460 0.070 0.000 1.306 542 Y HN 0.606 nan 8.280 nan 0.000 0.454 543 R N 2.621 122.870 120.500 -0.419 0.000 2.442 543 R HA 0.193 4.533 4.340 -0.000 0.000 0.291 543 R C -0.643 175.623 176.300 -0.056 0.000 1.069 543 R CA -0.132 55.796 56.100 -0.286 0.000 1.022 543 R CB 0.364 30.379 30.300 -0.475 0.000 0.976 543 R HN 0.528 nan 8.270 nan 0.000 0.443 544 K N 5.732 126.131 120.400 -0.002 0.000 2.402 544 K HA 0.116 4.436 4.320 -0.000 0.000 0.285 544 K C -1.821 174.799 176.600 0.034 0.000 1.054 544 K CA -1.272 55.039 56.287 0.039 0.000 1.001 544 K CB 0.377 32.894 32.500 0.027 0.000 0.946 544 K HN 0.464 nan 8.250 nan 0.000 0.473 669 D N 0.895 121.254 120.400 -0.068 0.000 2.461 669 D HA 0.326 4.966 4.640 -0.000 0.000 0.266 669 D C 0.837 177.101 176.300 -0.060 0.000 1.085 669 D CA 0.703 54.672 54.000 -0.051 0.000 0.887 669 D CB 0.988 41.769 40.800 -0.031 0.000 1.309 669 D HN 0.279 nan 8.370 nan 0.000 0.498 670 S N -0.963 114.694 115.700 -0.072 0.000 2.758 670 S HA 0.683 5.153 4.470 -0.000 0.000 0.292 670 S C 0.937 175.480 174.600 -0.096 0.000 1.131 670 S CA -0.098 58.062 58.200 -0.066 0.000 0.997 670 S CB 1.410 64.575 63.200 -0.058 0.000 1.111 670 S HN 0.200 nan 8.310 nan 0.000 0.552 671 A N 1.688 124.474 122.820 -0.056 0.000 1.823 671 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 671 A C 1.687 179.190 177.584 -0.136 0.000 1.225 671 A CA 1.866 53.862 52.037 -0.067 0.000 0.604 671 A CB -1.411 17.671 19.000 0.136 0.000 0.878 671 A HN 0.892 nan 8.150 nan 0.000 0.450 672 D N 1.053 121.408 120.400 -0.075 0.000 2.149 672 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 672 D C 1.287 177.516 176.300 -0.119 0.000 1.001 672 D CA 1.930 55.863 54.000 -0.111 0.000 0.849 672 D CB -0.945 39.779 40.800 -0.126 0.000 0.939 672 D HN 0.589 nan 8.370 nan 0.000 0.449 673 D N 0.882 121.219 120.400 -0.106 0.000 2.084 673 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 673 D C 2.172 178.404 176.300 -0.112 0.000 0.990 673 D CA 0.997 54.943 54.000 -0.090 0.000 0.826 673 D CB -0.629 40.129 40.800 -0.070 0.000 0.971 673 D HN 0.279 nan 8.370 nan 0.000 0.453 674 L N 0.181 121.306 121.223 -0.164 0.000 2.187 674 L HA 0.033 4.373 4.340 -0.000 0.000 0.213 674 L C 1.880 178.601 176.870 -0.249 0.000 1.100 674 L CA 2.056 56.772 54.840 -0.207 0.000 0.765 674 L CB -1.248 40.638 42.059 -0.288 0.000 0.904 674 L HN 0.215 nan 8.230 nan 0.000 0.437 675 A N -0.603 122.020 122.820 -0.328 0.000 2.238 675 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 675 A C 1.963 179.489 177.584 -0.097 0.000 1.177 675 A CA 0.331 52.136 52.037 -0.386 0.000 0.804 675 A CB -0.196 18.550 19.000 -0.423 0.000 0.823 675 A HN 0.459 nan 8.150 nan 0.000 0.482 676 K N 0.012 120.379 120.400 -0.055 0.000 2.372 676 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 676 K C -0.385 176.236 176.600 0.034 0.000 1.022 676 K CA 0.025 56.317 56.287 0.008 0.000 1.125 676 K CB 0.399 32.896 32.500 -0.004 0.000 0.855 676 K HN 0.564 nan 8.250 nan 0.000 0.524 677 Q N 0.771 120.591 119.800 0.034 0.000 2.390 677 Q HA 0.049 4.389 4.340 -0.000 0.000 0.249 677 Q C 0.752 176.816 176.000 0.107 0.000 0.996 677 Q CA -0.106 55.731 55.803 0.056 0.000 0.899 677 Q CB 1.519 30.275 28.738 0.030 0.000 1.216 677 Q HN -0.044 nan 8.270 nan 0.000 0.465 678 T N 2.092 116.720 114.554 0.123 0.000 2.849 678 T HA -0.178 4.171 4.350 -0.000 0.000 0.270 678 T C 1.459 176.248 174.700 0.150 0.000 1.066 678 T CA 1.604 63.806 62.100 0.170 0.000 1.130 678 T CB 0.183 69.121 68.868 0.115 0.000 0.864 678 T HN 0.447 nan 8.240 nan 0.000 0.481 679 K N 0.158 120.623 120.400 0.109 0.000 1.992 679 K HA 0.131 4.451 4.320 -0.000 0.000 0.210 679 K C 0.602 177.273 176.600 0.117 0.000 1.036 679 K CA 0.607 56.953 56.287 0.100 0.000 0.946 679 K CB -0.275 32.275 32.500 0.083 0.000 0.742 679 K HN 0.377 nan 8.250 nan 0.000 0.442 680 I N 3.328 123.968 120.570 0.116 0.000 2.671 680 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 680 I C 0.178 176.362 176.117 0.111 0.000 1.148 680 I CA 0.357 61.742 61.300 0.142 0.000 1.386 680 I CB 0.112 38.186 38.000 0.123 0.000 1.406 680 I HN 0.248 nan 8.210 nan 0.000 0.540 681 E N 6.202 126.473 120.200 0.118 0.000 2.383 681 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 681 E C -1.225 175.288 176.600 -0.146 0.000 1.050 681 E CA -0.133 56.282 56.400 0.024 0.000 0.896 681 E CB 0.957 30.779 29.700 0.202 0.000 0.982 681 E HN 0.505 nan 8.360 nan 0.000 0.424 682 Y N -1.252 118.960 120.300 -0.147 0.000 2.534 682 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 682 Y C -0.138 175.658 175.900 -0.173 0.000 1.031 682 Y CA -1.060 56.768 58.100 -0.452 0.000 1.022 682 Y CB 1.518 39.747 38.460 -0.384 0.000 1.292 682 Y HN 0.547 nan 8.280 nan 0.000 0.459 683 G N -0.067 108.752 108.800 0.032 0.000 2.606 683 G HA2 0.816 4.775 3.960 -0.000 0.000 0.300 683 G HA3 0.816 4.775 3.960 -0.000 0.000 0.300 683 G C -1.985 173.177 174.900 0.437 0.000 1.360 683 G CA -0.462 44.846 45.100 0.347 0.000 0.783 683 G HN 1.245 nan 8.290 nan 0.000 0.484 684 A N -1.287 121.793 122.820 0.433 0.000 2.524 684 A HA 0.811 5.130 4.320 -0.000 0.000 0.286 684 A C -0.723 177.147 177.584 0.477 0.000 1.203 684 A CA -0.523 51.754 52.037 0.401 0.000 0.736 684 A CB 1.125 20.275 19.000 0.249 0.000 1.322 684 A HN 1.450 nan 8.150 nan 0.000 0.424 685 V N 2.356 122.512 119.914 0.404 0.000 2.479 685 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 685 V C 0.504 176.728 176.094 0.217 0.000 1.031 685 V CA -0.073 62.410 62.300 0.306 0.000 1.038 685 V CB 0.265 32.232 31.823 0.240 0.000 0.981 685 V HN 0.770 nan 8.190 nan 0.000 0.478 686 E N 4.510 124.829 120.200 0.198 0.000 2.558 686 E HA -0.072 4.277 4.350 -0.000 0.000 0.255 686 E C 0.415 177.094 176.600 0.132 0.000 0.968 686 E CA 0.425 56.926 56.400 0.169 0.000 0.939 686 E CB 0.146 29.931 29.700 0.142 0.000 0.921 686 E HN 0.723 nan 8.360 nan 0.000 0.477 687 D N 1.025 121.498 120.400 0.120 0.000 3.076 687 D HA -0.149 4.490 4.640 -0.000 0.000 0.218 687 D C 0.440 176.787 176.300 0.079 0.000 1.156 687 D CA 1.530 55.581 54.000 0.085 0.000 0.921 687 D CB -1.319 39.527 40.800 0.076 0.000 1.113 687 D HN 0.610 nan 8.370 nan 0.000 0.418 688 G N -0.939 107.908 108.800 0.078 0.000 2.522 688 G HA2 0.548 4.508 3.960 -0.000 0.000 0.304 688 G HA3 0.548 4.508 3.960 -0.000 0.000 0.304 688 G C 1.278 176.204 174.900 0.043 0.000 1.210 688 G CA 0.120 45.243 45.100 0.038 0.000 0.960 688 G HN 0.173 nan 8.290 nan 0.000 0.497 689 A N -0.318 122.511 122.820 0.014 0.000 1.940 689 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 689 A C 2.460 180.054 177.584 0.017 0.000 1.176 689 A CA 2.574 54.623 52.037 0.020 0.000 0.631 689 A CB -1.005 17.994 19.000 -0.002 0.000 0.814 689 A HN 0.597 nan 8.150 nan 0.000 0.446 690 T N -0.264 114.300 114.554 0.015 0.000 2.652 690 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 690 T C 1.959 176.792 174.700 0.223 0.000 1.039 690 T CA 1.838 63.966 62.100 0.047 0.000 1.153 690 T CB -0.327 68.573 68.868 0.053 0.000 0.863 690 T HN 0.581 nan 8.240 nan 0.000 0.428 691 M N 0.962 120.702 119.600 0.234 0.000 2.067 691 M HA -0.168 4.311 4.480 -0.000 0.000 0.260 691 M C 2.249 178.601 176.300 0.087 0.000 1.069 691 M CA 1.829 57.294 55.300 0.274 0.000 1.117 691 M CB -0.676 32.039 32.600 0.192 0.000 1.334 691 M HN 0.175 nan 8.290 nan 0.000 0.407 692 T N 0.907 115.464 114.554 0.005 0.000 2.760 692 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 692 T C 1.298 175.930 174.700 -0.113 0.000 1.047 692 T CA 1.872 63.923 62.100 -0.080 0.000 1.139 692 T CB -0.779 68.088 68.868 -0.001 0.000 0.855 692 T HN 0.575 nan 8.240 nan 0.000 0.471 693 F N 1.358 121.169 119.950 -0.231 0.000 2.069 693 F HA -0.083 4.443 4.527 -0.000 0.000 0.298 693 F C 1.684 177.240 175.800 -0.407 0.000 1.113 693 F CA 1.196 58.973 58.000 -0.372 0.000 1.214 693 F CB -0.543 38.107 39.000 -0.584 0.000 0.978 693 F HN 0.106 nan 8.300 nan 0.000 0.474 694 F N 0.936 120.728 119.950 -0.263 0.000 2.084 694 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 694 F C 2.588 178.029 175.800 -0.598 0.000 1.111 694 F CA 1.793 59.603 58.000 -0.317 0.000 1.224 694 F CB -1.211 37.845 39.000 0.094 0.000 0.991 694 F HN -0.118 nan 8.300 nan 0.000 0.471 695 K N 0.613 120.477 120.400 -0.894 0.000 2.089 695 K HA -0.318 4.002 4.320 -0.000 0.000 0.210 695 K C 2.127 178.265 176.600 -0.771 0.000 1.048 695 K CA 2.139 57.348 56.287 -1.796 0.000 0.926 695 K CB -0.092 31.564 32.500 -1.405 0.000 0.714 695 K HN 0.159 nan 8.250 nan 0.000 0.448 696 K N 0.655 120.784 120.400 -0.452 0.000 2.121 696 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 696 K C 0.399 176.863 176.600 -0.227 0.000 1.041 696 K CA 0.686 56.828 56.287 -0.242 0.000 0.969 696 K CB -0.115 32.292 32.500 -0.155 0.000 0.799 696 K HN 0.065 nan 8.250 nan 0.000 0.456 697 S N 1.759 117.226 115.700 -0.389 0.000 2.885 697 S HA -0.092 4.377 4.470 -0.000 0.000 0.334 697 S C 0.195 174.706 174.600 -0.148 0.000 1.224 697 S CA 0.021 57.984 58.200 -0.394 0.000 1.080 697 S CB -0.106 62.570 63.200 -0.873 0.000 0.801 697 S HN 0.410 nan 8.310 nan 0.000 0.510 698 K N 5.229 125.577 120.400 -0.087 0.000 2.862 698 K HA 0.300 4.620 4.320 -0.000 0.000 0.229 698 K C -0.139 176.463 176.600 0.003 0.000 1.107 698 K CA -0.296 55.982 56.287 -0.016 0.000 1.222 698 K CB -0.340 32.152 32.500 -0.013 0.000 1.067 698 K HN 0.554 nan 8.250 nan 0.000 0.464 699 I N 0.780 121.367 120.570 0.028 0.000 2.577 699 I HA 0.033 4.202 4.170 -0.000 0.000 0.300 699 I C 0.569 176.700 176.117 0.024 0.000 0.990 699 I CA -0.972 60.365 61.300 0.061 0.000 1.283 699 I CB 1.626 39.752 38.000 0.210 0.000 1.411 699 I HN 0.147 nan 8.210 nan 0.000 0.515 700 S N 3.052 118.725 115.700 -0.045 0.000 2.525 700 S HA 0.045 4.514 4.470 -0.000 0.000 0.285 700 S C 0.917 175.396 174.600 -0.201 0.000 1.283 700 S CA 0.594 58.742 58.200 -0.086 0.000 1.072 700 S CB -0.317 62.832 63.200 -0.085 0.000 0.867 700 S HN 1.077 nan 8.310 nan 0.000 0.492 701 T N 2.639 117.126 114.554 -0.112 0.000 5.334 701 T HA -0.223 4.127 4.350 -0.000 0.000 0.288 701 T C 0.339 175.008 174.700 -0.052 0.000 1.733 701 T CA 1.637 63.666 62.100 -0.119 0.000 2.925 701 T CB -2.498 66.255 68.868 -0.191 0.000 1.649 701 T HN 0.726 nan 8.240 nan 0.000 1.007 702 Y N 0.191 120.576 120.300 0.141 0.000 2.607 702 Y HA 0.380 4.930 4.550 -0.000 0.000 0.276 702 Y C 2.158 178.237 175.900 0.298 0.000 1.117 702 Y CA -0.094 58.161 58.100 0.258 0.000 1.273 702 Y CB -0.426 38.146 38.460 0.187 0.000 1.282 702 Y HN 0.395 nan 8.280 nan 0.000 0.514 703 D N 0.678 121.285 120.400 0.345 0.000 2.224 703 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 703 D C 2.034 178.503 176.300 0.281 0.000 0.965 703 D CA 0.966 55.167 54.000 0.334 0.000 0.852 703 D CB 0.234 41.170 40.800 0.227 0.000 0.947 703 D HN 0.111 nan 8.370 nan 0.000 0.494 704 K N 0.036 120.562 120.400 0.209 0.000 2.001 704 K HA -0.167 4.152 4.320 -0.000 0.000 0.214 704 K C 2.123 178.856 176.600 0.222 0.000 1.050 704 K CA 1.729 58.116 56.287 0.168 0.000 0.934 704 K CB -0.283 32.281 32.500 0.106 0.000 0.718 704 K HN 0.151 nan 8.250 nan 0.000 0.443 705 M N -0.658 119.093 119.600 0.251 0.000 2.175 705 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 705 M C 2.176 178.651 176.300 0.293 0.000 1.063 705 M CA 1.596 57.029 55.300 0.222 0.000 1.119 705 M CB -0.529 32.103 32.600 0.053 0.000 1.377 705 M HN 0.457 nan 8.290 nan 0.000 0.415 706 W N 1.547 122.938 121.300 0.153 0.000 2.388 706 W HA -0.157 4.503 4.660 -0.000 0.000 0.294 706 W C 2.119 178.727 176.519 0.148 0.000 1.212 706 W CA 1.350 58.782 57.345 0.144 0.000 1.271 706 W CB -0.149 29.435 29.460 0.207 0.000 1.126 706 W HN 0.203 nan 8.180 nan 0.000 0.535 707 A N 0.945 123.691 122.820 -0.124 0.000 1.883 707 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 707 A C 1.868 179.349 177.584 -0.172 0.000 1.186 707 A CA 1.710 53.585 52.037 -0.270 0.000 0.624 707 A CB -1.636 17.321 19.000 -0.071 0.000 0.822 707 A HN 0.459 nan 8.150 nan 0.000 0.444 708 F N 1.401 121.281 119.950 -0.118 0.000 2.027 708 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 708 F C 2.576 178.282 175.800 -0.156 0.000 1.129 708 F CA 2.739 60.682 58.000 -0.095 0.000 1.195 708 F CB -0.307 38.710 39.000 0.028 0.000 0.960 708 F HN 0.371 nan 8.300 nan 0.000 0.485 709 M N -1.210 118.510 119.600 0.201 0.000 2.319 709 M HA -0.037 4.442 4.480 -0.000 0.000 0.265 709 M C 1.956 178.181 176.300 -0.126 0.000 1.068 709 M CA 1.700 57.057 55.300 0.094 0.000 1.118 709 M CB -0.964 31.790 32.600 0.257 0.000 1.395 709 M HN 0.038 nan 8.290 nan 0.000 0.435 710 S N 1.210 116.633 115.700 -0.461 0.000 2.353 710 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 710 S C 2.087 176.475 174.600 -0.353 0.000 1.035 710 S CA 1.968 59.753 58.200 -0.691 0.000 1.025 710 S CB -0.522 61.941 63.200 -1.228 0.000 0.902 710 S HN 0.650 nan 8.310 nan 0.000 0.440 711 S N 0.973 116.473 115.700 -0.334 0.000 2.419 711 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 711 S C 1.092 175.560 174.600 -0.220 0.000 1.016 711 S CA 0.769 58.817 58.200 -0.253 0.000 0.974 711 S CB -0.080 62.964 63.200 -0.261 0.000 0.786 711 S HN 0.446 nan 8.310 nan 0.000 0.492 712 R N 0.492 120.850 120.500 -0.236 0.000 2.935 712 R HA 0.373 4.712 4.340 -0.000 0.000 0.354 712 R C 1.487 177.742 176.300 -0.076 0.000 1.206 712 R CA -0.373 55.621 56.100 -0.177 0.000 1.082 712 R CB 0.116 30.264 30.300 -0.255 0.000 1.431 712 R HN 0.135 nan 8.270 nan 0.000 0.582 713 R N 1.079 121.546 120.500 -0.055 0.000 2.136 713 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 713 R C 1.111 177.435 176.300 0.040 0.000 1.131 713 R CA 2.004 58.114 56.100 0.016 0.000 0.937 713 R CB 0.174 30.483 30.300 0.016 0.000 0.863 713 R HN 0.192 nan 8.270 nan 0.000 0.435 714 Q N -0.647 119.162 119.800 0.014 0.000 2.378 714 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 714 Q C 1.838 177.847 176.000 0.016 0.000 0.954 714 Q CA 1.464 57.279 55.803 0.019 0.000 0.901 714 Q CB 0.340 29.082 28.738 0.007 0.000 0.981 714 Q HN 0.469 nan 8.270 nan 0.000 0.483 715 S N -2.487 113.219 115.700 0.010 0.000 2.483 715 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 715 S C 1.732 176.365 174.600 0.055 0.000 1.030 715 S CA 0.294 58.501 58.200 0.012 0.000 0.925 715 S CB 0.092 63.286 63.200 -0.009 0.000 0.795 715 S HN 0.123 nan 8.310 nan 0.000 0.511 716 V N 1.166 121.140 119.914 0.101 0.000 2.788 716 V HA 0.389 4.508 4.120 -0.000 0.000 0.241 716 V C 0.581 176.843 176.094 0.279 0.000 1.083 716 V CA 0.221 62.661 62.300 0.233 0.000 1.103 716 V CB -0.059 31.900 31.823 0.227 0.000 0.800 716 V HN 0.416 nan 8.190 nan 0.000 0.476 717 L N 0.823 122.171 121.223 0.209 0.000 2.410 717 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 717 L C -0.054 176.917 176.870 0.168 0.000 1.152 717 L CA 0.325 55.305 54.840 0.233 0.000 0.855 717 L CB 0.980 43.166 42.059 0.212 0.000 1.129 717 L HN 0.014 nan 8.230 nan 0.000 0.463 718 V N 3.708 123.739 119.914 0.195 0.000 3.096 718 V HA 0.236 4.356 4.120 -0.000 0.000 0.319 718 V C 0.625 176.789 176.094 0.116 0.000 1.082 718 V CA -0.326 62.029 62.300 0.091 0.000 1.022 718 V CB 2.164 33.978 31.823 -0.015 0.000 1.103 718 V HN 0.786 nan 8.190 nan 0.000 0.455 719 K N 1.259 121.701 120.400 0.070 0.000 2.354 719 K HA 0.302 4.621 4.320 -0.000 0.000 0.194 719 K C 0.022 176.683 176.600 0.101 0.000 1.045 719 K CA 0.574 56.912 56.287 0.086 0.000 1.026 719 K CB 0.505 33.042 32.500 0.061 0.000 0.866 719 K HN 0.762 nan 8.250 nan 0.000 0.530 720 S N -1.838 113.919 115.700 0.095 0.000 2.588 720 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 720 S C 0.095 174.772 174.600 0.128 0.000 1.157 720 S CA -0.886 57.384 58.200 0.117 0.000 0.824 720 S CB 1.053 64.307 63.200 0.090 0.000 1.126 720 S HN -0.131 nan 8.310 nan 0.000 0.464 721 N N 1.411 120.225 118.700 0.191 0.000 2.043 721 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 721 N C 1.541 177.114 175.510 0.106 0.000 1.037 721 N CA 2.134 55.339 53.050 0.258 0.000 0.851 721 N CB -0.496 38.153 38.487 0.271 0.000 1.027 721 N HN 0.753 nan 8.380 nan 0.000 0.422 722 E N 0.720 120.967 120.200 0.079 0.000 2.077 722 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 722 E C 1.706 178.277 176.600 -0.049 0.000 0.989 722 E CA 0.752 57.172 56.400 0.034 0.000 0.800 722 E CB -0.445 29.286 29.700 0.050 0.000 0.746 722 E HN 0.565 nan 8.360 nan 0.000 0.452 723 E N 0.636 120.791 120.200 -0.075 0.000 2.077 723 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 723 E C 2.169 178.588 176.600 -0.302 0.000 0.989 723 E CA 1.036 57.352 56.400 -0.140 0.000 0.800 723 E CB -0.220 29.423 29.700 -0.095 0.000 0.746 723 E HN 0.332 nan 8.360 nan 0.000 0.452 724 G N 1.350 109.838 108.800 -0.520 0.000 2.433 724 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.216 724 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.216 724 G C 1.588 176.104 174.900 -0.640 0.000 1.186 724 G CA 0.952 45.353 45.100 -1.165 0.000 0.779 724 G HN 0.187 nan 8.290 nan 0.000 0.543 725 I N 1.400 121.788 120.570 -0.303 0.000 2.118 725 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 725 I C 3.013 179.098 176.117 -0.053 0.000 1.070 725 I CA 2.065 63.343 61.300 -0.036 0.000 1.327 725 I CB -0.370 37.660 38.000 0.049 0.000 1.034 725 I HN 0.391 nan 8.210 nan 0.000 0.405 726 Q N 0.687 120.434 119.800 -0.089 0.000 2.369 726 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 726 Q C 2.084 178.018 176.000 -0.109 0.000 0.963 726 Q CA 1.099 56.858 55.803 -0.073 0.000 0.894 726 Q CB -0.352 28.355 28.738 -0.051 0.000 0.965 726 Q HN 0.331 nan 8.270 nan 0.000 0.475 727 R N -0.075 120.306 120.500 -0.199 0.000 2.236 727 R HA 0.057 4.396 4.340 -0.000 0.000 0.208 727 R C 1.472 177.679 176.300 -0.155 0.000 1.036 727 R CA 0.673 56.604 56.100 -0.281 0.000 1.001 727 R CB 0.187 30.155 30.300 -0.552 0.000 0.896 727 R HN 0.212 nan 8.270 nan 0.000 0.464 728 V N 0.548 120.465 119.914 0.004 0.000 2.346 728 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 728 V C 2.019 178.141 176.094 0.047 0.000 1.037 728 V CA 1.339 63.742 62.300 0.170 0.000 1.029 728 V CB -0.210 31.755 31.823 0.237 0.000 0.663 728 V HN 0.279 nan 8.190 nan 0.000 0.454 729 L N -0.446 120.781 121.223 0.007 0.000 2.191 729 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 729 L C 2.500 179.356 176.870 -0.023 0.000 1.103 729 L CA 1.795 56.625 54.840 -0.017 0.000 0.769 729 L CB -0.627 41.423 42.059 -0.015 0.000 0.908 729 L HN 0.318 nan 8.230 nan 0.000 0.438 730 T N -2.125 112.413 114.554 -0.027 0.000 3.033 730 T HA 0.035 4.385 4.350 -0.000 0.000 0.248 730 T C 1.118 175.809 174.700 -0.014 0.000 1.040 730 T CA 0.703 62.786 62.100 -0.029 0.000 1.133 730 T CB 0.226 69.065 68.868 -0.048 0.000 0.895 730 T HN 0.362 nan 8.240 nan 0.000 0.465 731 S N 0.131 115.832 115.700 0.001 0.000 2.753 731 S HA 0.445 4.915 4.470 -0.000 0.000 0.302 731 S C -1.126 173.530 174.600 0.094 0.000 1.104 731 S CA -0.611 57.615 58.200 0.043 0.000 0.968 731 S CB 1.356 64.577 63.200 0.036 0.000 1.278 731 S HN 0.127 nan 8.310 nan 0.000 0.549 732 D N 0.516 121.007 120.400 0.151 0.000 2.493 732 D HA 0.386 5.025 4.640 -0.000 0.000 0.235 732 D C -1.777 174.740 176.300 0.361 0.000 1.117 732 D CA -0.155 53.967 54.000 0.203 0.000 0.930 732 D CB -0.069 40.832 40.800 0.168 0.000 1.010 732 D HN 0.439 nan 8.370 nan 0.000 0.514 733 Y N 1.841 122.298 120.300 0.261 0.000 2.396 733 Y HA 0.579 5.129 4.550 -0.000 0.000 0.332 733 Y C -1.277 174.898 175.900 0.458 0.000 1.034 733 Y CA -1.122 57.155 58.100 0.295 0.000 1.057 733 Y CB 1.705 40.271 38.460 0.176 0.000 1.220 733 Y HN 0.309 nan 8.280 nan 0.000 0.440 734 A N 6.165 128.985 122.820 0.001 0.000 2.260 734 A HA 0.520 4.840 4.320 -0.000 0.000 0.308 734 A C -1.744 175.778 177.584 -0.103 0.000 1.254 734 A CA -0.370 51.709 52.037 0.069 0.000 0.874 734 A CB -0.108 18.821 19.000 -0.118 0.000 1.153 734 A HN 0.592 nan 8.150 nan 0.000 0.527 735 F N 3.769 123.746 119.950 0.045 0.000 2.405 735 F HA 0.462 4.989 4.527 -0.000 0.000 0.355 735 F C -0.248 175.621 175.800 0.116 0.000 1.121 735 F CA -1.410 56.685 58.000 0.159 0.000 1.112 735 F CB 0.929 40.146 39.000 0.363 0.000 1.126 735 F HN 0.445 nan 8.300 nan 0.000 0.481 736 L N 8.648 129.692 121.223 -0.297 0.000 2.385 736 L HA 0.257 4.597 4.340 -0.000 0.000 0.285 736 L C 0.033 176.525 176.870 -0.630 0.000 1.125 736 L CA -0.072 54.584 54.840 -0.306 0.000 0.890 736 L CB -0.448 41.586 42.059 -0.041 0.000 1.251 736 L HN 0.684 nan 8.230 nan 0.000 0.445 737 M N 0.243 119.527 119.600 -0.526 0.000 2.658 737 M HA 0.558 5.037 4.480 -0.000 0.000 0.295 737 M C -0.887 175.324 176.300 -0.149 0.000 1.248 737 M CA -0.923 54.124 55.300 -0.421 0.000 0.843 737 M CB 1.993 34.339 32.600 -0.425 0.000 1.749 737 M HN 0.123 nan 8.290 nan 0.000 0.464 738 E N 1.502 121.671 120.200 -0.052 0.000 2.324 738 E HA 0.092 4.441 4.350 -0.000 0.000 0.271 738 E C 0.839 177.466 176.600 0.044 0.000 1.028 738 E CA 0.110 56.502 56.400 -0.013 0.000 0.890 738 E CB 1.002 30.736 29.700 0.058 0.000 1.004 738 E HN 0.844 nan 8.360 nan 0.000 0.431 739 S N 2.265 117.956 115.700 -0.015 0.000 2.389 739 S HA -0.333 4.137 4.470 -0.000 0.000 0.231 739 S C 2.028 176.691 174.600 0.106 0.000 1.052 739 S CA 2.027 60.237 58.200 0.017 0.000 1.053 739 S CB -0.607 62.563 63.200 -0.050 0.000 0.886 739 S HN 0.670 nan 8.310 nan 0.000 0.456 740 T N 2.174 116.794 114.554 0.109 0.000 2.665 740 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 740 T C 1.872 176.908 174.700 0.559 0.000 1.035 740 T CA 2.530 64.776 62.100 0.243 0.000 1.151 740 T CB -1.237 67.743 68.868 0.185 0.000 0.862 740 T HN 0.800 nan 8.240 nan 0.000 0.438 741 T N 0.559 115.397 114.554 0.474 0.000 2.985 741 T HA 0.179 4.528 4.350 -0.000 0.000 0.266 741 T C 1.963 176.894 174.700 0.384 0.000 1.076 741 T CA 0.694 63.072 62.100 0.464 0.000 1.135 741 T CB -0.298 68.812 68.868 0.404 0.000 0.890 741 T HN 0.390 nan 8.240 nan 0.000 0.480 742 I N 1.570 122.314 120.570 0.290 0.000 2.127 742 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 742 I C 2.884 179.146 176.117 0.242 0.000 1.075 742 I CA 1.621 63.057 61.300 0.226 0.000 1.334 742 I CB -0.343 37.747 38.000 0.150 0.000 1.040 742 I HN 0.278 nan 8.210 nan 0.000 0.405 743 E N 0.356 120.728 120.200 0.287 0.000 2.219 743 E HA -0.290 4.059 4.350 -0.000 0.000 0.198 743 E C 2.051 178.905 176.600 0.424 0.000 0.998 743 E CA 1.373 57.962 56.400 0.316 0.000 0.818 743 E CB -0.053 29.830 29.700 0.305 0.000 0.741 743 E HN 0.440 nan 8.360 nan 0.000 0.477 744 F N -0.184 119.941 119.950 0.292 0.000 2.149 744 F HA -0.081 4.446 4.527 -0.000 0.000 0.294 744 F C 2.060 177.859 175.800 -0.001 0.000 1.095 744 F CA 0.838 58.830 58.000 -0.013 0.000 1.276 744 F CB -0.494 38.248 39.000 -0.430 0.000 1.023 744 F HN -0.152 nan 8.300 nan 0.000 0.480 745 V N -0.375 119.520 119.914 -0.031 0.000 2.407 745 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 745 V C 2.407 178.449 176.094 -0.087 0.000 1.055 745 V CA 2.470 64.713 62.300 -0.095 0.000 1.049 745 V CB -0.632 31.245 31.823 0.090 0.000 0.662 745 V HN 0.473 nan 8.190 nan 0.000 0.455 746 T N -0.388 114.165 114.554 -0.002 0.000 2.720 746 T HA -0.238 4.111 4.350 -0.000 0.000 0.268 746 T C 1.536 176.218 174.700 -0.030 0.000 1.037 746 T CA 1.683 63.791 62.100 0.013 0.000 1.144 746 T CB -0.184 68.721 68.868 0.061 0.000 0.864 746 T HN 0.627 nan 8.240 nan 0.000 0.444 747 Q N -0.106 119.655 119.800 -0.065 0.000 2.322 747 Q HA 0.201 4.541 4.340 -0.000 0.000 0.203 747 Q C 1.747 177.654 176.000 -0.155 0.000 0.923 747 Q CA 0.183 55.940 55.803 -0.078 0.000 0.949 747 Q CB 0.368 29.086 28.738 -0.033 0.000 1.039 747 Q HN 0.330 nan 8.270 nan 0.000 0.496 748 R N -0.661 119.715 120.500 -0.207 0.000 2.507 748 R HA 0.163 4.503 4.340 -0.000 0.000 0.230 748 R C 0.186 176.409 176.300 -0.128 0.000 0.897 748 R CA 0.008 55.973 56.100 -0.225 0.000 1.006 748 R CB 0.547 30.596 30.300 -0.418 0.000 1.341 748 R HN 0.019 nan 8.270 nan 0.000 0.604 749 N N 0.610 119.254 118.700 -0.094 0.000 2.448 749 N HA 0.073 4.812 4.740 -0.000 0.000 0.279 749 N C -0.342 175.150 175.510 -0.029 0.000 1.025 749 N CA -0.315 52.706 53.050 -0.049 0.000 0.898 749 N CB 1.835 40.303 38.487 -0.032 0.000 1.303 749 N HN -0.049 nan 8.380 nan 0.000 0.495 750 C N 3.330 122.616 119.300 -0.022 0.000 2.626 750 C HA 0.275 4.734 4.460 -0.000 0.000 0.266 750 C C 1.224 176.212 174.990 -0.005 0.000 1.317 750 C CA -0.088 58.923 59.018 -0.012 0.000 1.716 750 C CB -1.768 25.964 27.740 -0.012 0.000 1.819 750 C HN 0.721 nan 8.230 nan 0.000 0.578 751 N N -0.417 118.279 118.700 -0.006 0.000 2.236 751 N HA 0.221 4.960 4.740 -0.000 0.000 0.196 751 N C -0.370 175.139 175.510 -0.002 0.000 1.114 751 N CA 0.102 53.147 53.050 -0.008 0.000 0.859 751 N CB 0.306 38.783 38.487 -0.017 0.000 0.982 751 N HN 0.385 nan 8.380 nan 0.000 0.493 752 L N 0.716 121.948 121.223 0.015 0.000 2.317 752 L HA 0.482 4.821 4.340 -0.000 0.000 0.281 752 L C -0.225 176.680 176.870 0.059 0.000 1.024 752 L CA -0.336 54.529 54.840 0.042 0.000 0.810 752 L CB 1.878 43.972 42.059 0.058 0.000 1.240 752 L HN -0.047 nan 8.230 nan 0.000 0.427 753 T N 1.081 115.689 114.554 0.089 0.000 2.896 753 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 753 T C -0.946 173.825 174.700 0.119 0.000 1.108 753 T CA -0.595 61.560 62.100 0.093 0.000 1.004 753 T CB 2.293 71.209 68.868 0.081 0.000 1.159 753 T HN 0.469 nan 8.240 nan 0.000 0.499 754 Q N 1.815 121.670 119.800 0.092 0.000 2.261 754 Q HA 0.401 4.741 4.340 -0.000 0.000 0.252 754 Q C -1.099 174.939 176.000 0.063 0.000 0.915 754 Q CA -0.478 55.372 55.803 0.079 0.000 0.915 754 Q CB 0.467 29.240 28.738 0.058 0.000 1.204 754 Q HN 0.431 nan 8.270 nan 0.000 0.421 755 I N 3.350 123.948 120.570 0.047 0.000 2.378 755 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 755 I C 0.751 176.859 176.117 -0.015 0.000 0.992 755 I CA 0.227 61.536 61.300 0.014 0.000 1.154 755 I CB 0.343 38.339 38.000 -0.008 0.000 1.315 755 I HN 0.911 nan 8.210 nan 0.000 0.448 756 G N 4.467 113.259 108.800 -0.014 0.000 2.760 756 G HA2 0.004 3.964 3.960 -0.000 0.000 0.246 756 G HA3 0.004 3.964 3.960 -0.000 0.000 0.246 756 G C 0.052 174.940 174.900 -0.020 0.000 1.359 756 G CA -0.326 44.761 45.100 -0.021 0.000 0.861 756 G HN 1.001 nan 8.290 nan 0.000 0.541 757 G N -1.260 107.524 108.800 -0.026 0.000 3.022 757 G HA2 0.675 4.635 3.960 -0.000 0.000 0.157 757 G HA3 0.675 4.635 3.960 -0.000 0.000 0.157 757 G C 0.091 174.957 174.900 -0.056 0.000 1.468 757 G CA -0.503 44.576 45.100 -0.036 0.000 1.058 757 G HN 1.040 nan 8.290 nan 0.000 0.581 758 L N 0.128 121.307 121.223 -0.074 0.000 2.334 758 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 758 L C 0.873 177.661 176.870 -0.137 0.000 1.075 758 L CA -0.319 54.449 54.840 -0.120 0.000 0.804 758 L CB 2.094 44.073 42.059 -0.133 0.000 1.174 758 L HN 0.357 nan 8.230 nan 0.000 0.438 759 I N 0.826 121.253 120.570 -0.239 0.000 3.783 759 I HA 0.044 4.213 4.170 -0.000 0.000 0.310 759 I C -0.284 175.517 176.117 -0.526 0.000 1.274 759 I CA 0.390 61.492 61.300 -0.330 0.000 1.294 759 I CB 0.166 37.902 38.000 -0.440 0.000 1.051 759 I HN 0.800 nan 8.210 nan 0.000 0.435 760 D N -1.854 118.250 120.400 -0.494 0.000 2.779 760 D HA 0.160 4.800 4.640 -0.000 0.000 0.331 760 D C -0.848 175.273 176.300 -0.299 0.000 1.331 760 D CA -0.563 53.182 54.000 -0.426 0.000 0.866 760 D CB 1.073 41.458 40.800 -0.692 0.000 1.409 760 D HN -0.281 nan 8.370 nan 0.000 0.486 761 S N -0.970 114.593 115.700 -0.228 0.000 2.498 761 S HA 0.581 5.051 4.470 -0.000 0.000 0.317 761 S C -0.035 174.441 174.600 -0.207 0.000 1.090 761 S CA -0.433 57.651 58.200 -0.195 0.000 1.089 761 S CB 1.227 64.343 63.200 -0.140 0.000 0.997 761 S HN 0.510 nan 8.310 nan 0.000 0.470 762 K N 3.728 123.982 120.400 -0.245 0.000 2.506 762 K HA 0.636 4.956 4.320 -0.000 0.000 0.237 762 K C 0.376 176.800 176.600 -0.293 0.000 1.276 762 K CA 0.824 56.953 56.287 -0.263 0.000 0.753 762 K CB -0.182 32.141 32.500 -0.296 0.000 1.627 762 K HN 1.032 nan 8.250 nan 0.000 0.397 763 G N 0.650 109.215 108.800 -0.392 0.000 3.137 763 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.686 763 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.686 763 G C -1.157 173.480 174.900 -0.437 0.000 0.988 763 G CA -0.335 44.507 45.100 -0.431 0.000 0.789 763 G HN 0.111 nan 8.290 nan 0.000 0.544 764 Y N 0.531 120.540 120.300 -0.485 0.000 2.320 764 Y HA 0.715 5.265 4.550 -0.000 0.000 0.324 764 Y C 1.163 176.666 175.900 -0.661 0.000 1.190 764 Y CA -0.513 57.239 58.100 -0.580 0.000 1.215 764 Y CB 1.986 40.027 38.460 -0.700 0.000 1.221 764 Y HN 1.032 nan 8.280 nan 0.000 0.486 765 G N 0.140 108.891 108.800 -0.081 0.000 2.696 765 G HA2 0.470 4.430 3.960 -0.000 0.000 0.295 765 G HA3 0.470 4.430 3.960 -0.000 0.000 0.295 765 G C -1.795 173.458 174.900 0.589 0.000 1.398 765 G CA -0.910 44.349 45.100 0.266 0.000 0.920 765 G HN 0.424 nan 8.290 nan 0.000 0.492 766 V N 1.400 121.611 119.914 0.496 0.000 2.434 766 V HA 0.347 4.467 4.120 -0.000 0.000 0.281 766 V C 1.467 177.665 176.094 0.173 0.000 1.005 766 V CA 0.579 63.012 62.300 0.222 0.000 1.089 766 V CB 0.284 32.127 31.823 0.032 0.000 0.978 766 V HN 0.903 nan 8.190 nan 0.000 0.474 767 G N 4.034 112.876 108.800 0.070 0.000 2.483 767 G HA2 0.495 4.455 3.960 -0.000 0.000 0.248 767 G HA3 0.495 4.455 3.960 -0.000 0.000 0.248 767 G C -0.193 174.570 174.900 -0.229 0.000 1.248 767 G CA -0.025 44.947 45.100 -0.214 0.000 0.838 767 G HN 0.665 nan 8.290 nan 0.000 0.566 768 T N 2.550 116.916 114.554 -0.313 0.000 3.012 768 T HA 0.446 4.795 4.350 -0.000 0.000 0.330 768 T C -2.810 171.724 174.700 -0.277 0.000 1.321 768 T CA -0.461 61.500 62.100 -0.233 0.000 1.067 768 T CB 2.371 71.152 68.868 -0.146 0.000 1.235 768 T HN 0.254 nan 8.240 nan 0.000 0.479 769 P HA 0.153 nan 4.420 nan 0.000 0.265 769 P C -0.166 176.986 177.300 -0.247 0.000 1.193 769 P CA -0.541 62.364 63.100 -0.325 0.000 0.765 769 P CB 0.274 31.662 31.700 -0.520 0.000 0.823 770 M N 3.646 123.117 119.600 -0.216 0.000 2.453 770 M HA 0.119 4.598 4.480 -0.000 0.000 0.420 770 M C 0.690 176.925 176.300 -0.108 0.000 1.649 770 M CA 0.631 55.842 55.300 -0.149 0.000 0.937 770 M CB -1.882 30.650 32.600 -0.112 0.000 2.111 770 M HN 0.625 nan 8.290 nan 0.000 0.497 771 G N 4.274 113.016 108.800 -0.097 0.000 2.920 771 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 771 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 771 G C -0.407 174.437 174.900 -0.094 0.000 0.806 771 G CA 0.213 45.268 45.100 -0.076 0.000 0.853 771 G HN 1.482 nan 8.290 nan 0.000 0.333 772 S N 3.851 119.488 115.700 -0.105 0.000 2.536 772 S HA 0.814 5.283 4.470 -0.000 0.000 0.271 772 S C -1.093 173.401 174.600 -0.177 0.000 1.134 772 S CA -0.473 57.641 58.200 -0.144 0.000 0.897 772 S CB 2.284 65.414 63.200 -0.118 0.000 1.094 772 S HN 0.470 nan 8.310 nan 0.000 0.473 773 P HA 0.032 nan 4.420 nan 0.000 0.239 773 P C 0.245 177.379 177.300 -0.277 0.000 1.184 773 P CA 0.649 63.560 63.100 -0.315 0.000 0.760 773 P CB -0.167 31.282 31.700 -0.417 0.000 0.884 774 Y N 0.085 120.334 120.300 -0.085 0.000 2.441 774 Y HA 0.157 4.707 4.550 -0.000 0.000 0.288 774 Y C 2.885 178.728 175.900 -0.095 0.000 1.118 774 Y CA 0.048 58.082 58.100 -0.110 0.000 1.215 774 Y CB -0.872 37.486 38.460 -0.170 0.000 1.118 774 Y HN -0.169 nan 8.280 nan 0.000 0.547 775 R N 0.988 121.527 120.500 0.065 0.000 2.097 775 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 775 R C 1.600 177.920 176.300 0.032 0.000 1.135 775 R CA 2.453 58.571 56.100 0.029 0.000 0.934 775 R CB -0.464 29.840 30.300 0.007 0.000 0.846 775 R HN 0.186 nan 8.270 nan 0.000 0.431 776 D N 0.169 120.582 120.400 0.021 0.000 2.149 776 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 776 D C 1.847 178.167 176.300 0.033 0.000 1.001 776 D CA 1.624 55.637 54.000 0.022 0.000 0.849 776 D CB -0.130 40.675 40.800 0.009 0.000 0.939 776 D HN 0.273 nan 8.370 nan 0.000 0.449 777 K N 0.348 120.774 120.400 0.043 0.000 2.057 777 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 777 K C 2.257 178.889 176.600 0.054 0.000 1.049 777 K CA 0.458 56.779 56.287 0.055 0.000 0.931 777 K CB -0.219 32.329 32.500 0.080 0.000 0.714 777 K HN 0.161 nan 8.250 nan 0.000 0.440 778 I N 0.340 120.936 120.570 0.043 0.000 2.252 778 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 778 I C 2.017 178.161 176.117 0.046 0.000 1.102 778 I CA 1.213 62.532 61.300 0.032 0.000 1.385 778 I CB -0.348 37.649 38.000 -0.005 0.000 1.064 778 I HN 0.205 nan 8.210 nan 0.000 0.414 779 T N 1.289 115.873 114.554 0.050 0.000 2.570 779 T HA -0.245 4.105 4.350 -0.000 0.000 0.266 779 T C 1.902 176.632 174.700 0.051 0.000 1.071 779 T CA 2.005 64.138 62.100 0.056 0.000 1.172 779 T CB -0.380 68.516 68.868 0.047 0.000 0.864 779 T HN 0.226 nan 8.240 nan 0.000 0.421 780 I N 1.167 121.763 120.570 0.043 0.000 2.145 780 I HA -0.298 3.872 4.170 -0.000 0.000 0.244 780 I C 2.869 179.011 176.117 0.043 0.000 1.075 780 I CA 1.587 62.910 61.300 0.039 0.000 1.332 780 I CB -0.589 37.433 38.000 0.036 0.000 1.033 780 I HN 0.250 nan 8.210 nan 0.000 0.410 781 A N 0.665 123.513 122.820 0.046 0.000 1.930 781 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 781 A C 2.288 179.899 177.584 0.044 0.000 1.175 781 A CA 1.250 53.313 52.037 0.045 0.000 0.627 781 A CB -0.674 18.358 19.000 0.053 0.000 0.815 781 A HN 0.392 nan 8.150 nan 0.000 0.443 782 I N -0.397 120.205 120.570 0.054 0.000 2.179 782 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 782 I C 2.383 178.547 176.117 0.078 0.000 1.088 782 I CA 1.147 62.492 61.300 0.075 0.000 1.357 782 I CB -0.327 37.743 38.000 0.117 0.000 1.051 782 I HN 0.307 nan 8.210 nan 0.000 0.409 783 L N -0.163 121.098 121.223 0.064 0.000 1.994 783 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 783 L C 2.688 179.586 176.870 0.046 0.000 1.071 783 L CA 1.374 56.245 54.840 0.052 0.000 0.745 783 L CB -0.798 41.284 42.059 0.039 0.000 0.892 783 L HN 0.312 nan 8.230 nan 0.000 0.431 784 Q N 0.123 119.948 119.800 0.042 0.000 2.156 784 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 784 Q C 2.261 178.287 176.000 0.042 0.000 0.995 784 Q CA 1.889 57.715 55.803 0.037 0.000 0.877 784 Q CB -0.185 28.573 28.738 0.034 0.000 0.920 784 Q HN 0.555 nan 8.270 nan 0.000 0.416 785 L N -0.255 120.999 121.223 0.052 0.000 2.270 785 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 785 L C 2.592 179.510 176.870 0.079 0.000 1.104 785 L CA 0.399 55.276 54.840 0.063 0.000 0.804 785 L CB -0.292 41.807 42.059 0.066 0.000 0.937 785 L HN 0.195 nan 8.230 nan 0.000 0.450 786 Q N 0.690 120.536 119.800 0.078 0.000 2.046 786 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 786 Q C 1.947 177.979 176.000 0.052 0.000 0.975 786 Q CA 1.672 57.521 55.803 0.076 0.000 0.836 786 Q CB 0.108 28.887 28.738 0.067 0.000 0.896 786 Q HN 0.386 nan 8.270 nan 0.000 0.428 787 E N 0.682 120.906 120.200 0.041 0.000 2.070 787 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 787 E C 1.456 178.073 176.600 0.029 0.000 1.004 787 E CA 1.803 58.219 56.400 0.028 0.000 0.805 787 E CB 0.052 29.767 29.700 0.025 0.000 0.744 787 E HN 0.409 nan 8.360 nan 0.000 0.451 788 E N -1.791 118.432 120.200 0.038 0.000 2.481 788 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 788 E C 0.970 177.600 176.600 0.050 0.000 1.047 788 E CA 0.361 56.784 56.400 0.039 0.000 0.867 788 E CB 0.367 30.090 29.700 0.039 0.000 0.858 788 E HN 0.426 nan 8.360 nan 0.000 0.513 789 G N 1.641 110.479 108.800 0.064 0.000 2.159 789 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 789 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 789 G C 1.107 176.084 174.900 0.129 0.000 0.977 789 G CA 0.501 45.657 45.100 0.093 0.000 0.652 789 G HN 0.059 nan 8.290 nan 0.000 0.531 790 K N 0.077 120.544 120.400 0.111 0.000 2.097 790 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 790 K C 2.649 179.353 176.600 0.173 0.000 1.049 790 K CA 1.152 57.513 56.287 0.124 0.000 0.933 790 K CB -0.411 32.149 32.500 0.100 0.000 0.717 790 K HN 0.540 nan 8.250 nan 0.000 0.442 791 L N -0.166 121.169 121.223 0.186 0.000 2.191 791 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 791 L C 2.426 179.424 176.870 0.213 0.000 1.103 791 L CA 1.260 56.247 54.840 0.245 0.000 0.769 791 L CB -0.523 41.669 42.059 0.221 0.000 0.908 791 L HN 0.282 nan 8.230 nan 0.000 0.438 792 H N 0.116 119.231 119.070 0.075 0.000 2.284 792 H HA -0.091 4.465 4.556 -0.000 0.000 0.304 792 H C 2.352 177.706 175.328 0.043 0.000 1.069 792 H CA 1.555 57.619 56.048 0.028 0.000 1.327 792 H CB 0.007 29.776 29.762 0.012 0.000 1.387 792 H HN 0.016 nan 8.280 nan 0.000 0.498 793 M N -0.354 119.277 119.600 0.053 0.000 2.226 793 M HA -0.329 4.151 4.480 -0.000 0.000 0.257 793 M C 2.489 178.795 176.300 0.009 0.000 1.070 793 M CA 2.337 57.638 55.300 0.002 0.000 1.087 793 M CB -0.513 32.128 32.600 0.068 0.000 1.278 793 M HN 0.377 nan 8.290 nan 0.000 0.426 794 M N -0.479 119.209 119.600 0.146 0.000 2.089 794 M HA -0.291 4.188 4.480 -0.000 0.000 0.257 794 M C 2.278 178.730 176.300 0.252 0.000 1.071 794 M CA 1.864 57.356 55.300 0.321 0.000 1.096 794 M CB -0.626 32.337 32.600 0.605 0.000 1.330 794 M HN 0.237 nan 8.290 nan 0.000 0.403 795 K N 0.171 120.549 120.400 -0.038 0.000 2.057 795 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 795 K C 1.811 178.426 176.600 0.024 0.000 1.049 795 K CA 1.598 57.779 56.287 -0.176 0.000 0.931 795 K CB -0.001 32.188 32.500 -0.518 0.000 0.714 795 K HN 0.087 nan 8.250 nan 0.000 0.440 796 E N 1.004 121.110 120.200 -0.156 0.000 2.160 796 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 796 E C 1.707 178.288 176.600 -0.031 0.000 0.991 796 E CA 1.384 57.709 56.400 -0.126 0.000 0.810 796 E CB -0.002 29.554 29.700 -0.240 0.000 0.742 796 E HN 0.203 nan 8.360 nan 0.000 0.466 797 K N -0.856 119.506 120.400 -0.063 0.000 1.984 797 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 797 K C 1.621 178.081 176.600 -0.234 0.000 1.046 797 K CA 1.674 57.816 56.287 -0.241 0.000 0.934 797 K CB -0.504 31.735 32.500 -0.436 0.000 0.717 797 K HN 0.178 nan 8.250 nan 0.000 0.438 798 W N -1.282 120.114 121.300 0.161 0.000 3.003 798 W HA 0.129 4.789 4.660 -0.001 0.000 0.257 798 W C 1.542 178.086 176.519 0.043 0.000 1.308 798 W CA -0.513 56.864 57.345 0.052 0.000 1.529 798 W CB 0.106 29.524 29.460 -0.071 0.000 1.115 798 W HN 0.160 nan 8.180 nan 0.000 0.659 799 W N 0.679 122.091 121.300 0.186 0.000 2.907 799 W HA 0.139 4.799 4.660 -0.000 0.000 0.271 799 W C 1.124 177.748 176.519 0.175 0.000 1.253 799 W CA -0.296 57.218 57.345 0.281 0.000 1.501 799 W CB -0.218 29.323 29.460 0.135 0.000 1.047 799 W HN -0.357 nan 8.180 nan 0.000 0.610 800 R N 2.060 122.714 120.500 0.256 0.000 2.474 800 R HA -0.004 4.336 4.340 -0.000 0.000 0.275 800 R C -0.099 176.240 176.300 0.065 0.000 0.945 800 R CA 1.584 57.753 56.100 0.114 0.000 1.115 800 R CB -0.085 30.241 30.300 0.042 0.000 0.874 800 R HN 0.019 nan 8.270 nan 0.000 0.421 801 G N 0.000 108.816 108.800 0.027 0.000 5.446 801 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 801 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 801 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 801 G HN 0.000 nan 8.290 nan 0.000 0.925