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 3et7_1_A DATA FIRST_RESID 419 DATA SEQUENCE GIAREDVVLN RILGEGFFGE VYEGVYTNHK GEKINVAVKT CKKDCTLDNK DATA SEQUENCE EKFMSEAVIM KNLDHPHIVK LIGIIEEEPT WIIMELYPYG ELGHYLERNK DATA SEQUENCE NSLKVLTLVL YSLQICKAMA YLESINCVHR DIAVRNILVA SPECVKLGDF DATA SEQUENCE GLSRXXXXXX XXXXXXTRLP IKWMSPESIN FRRFTTASDV WMFAVCMWEI DATA SEQUENCE LSFGKQPFFW LENKDVIGVL EKGDRLPKPD LCPPVLYTLM TRCWDYDPSD DATA SEQUENCE RPRFTELVCS LSDVYQMEKD IAM 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 419 G HA2 0.000 nan 3.960 nan 0.000 0.244 419 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 419 G C 0.000 174.957 174.900 0.094 0.000 0.946 419 G CA 0.000 45.135 45.100 0.058 0.000 0.502 420 I N -1.240 119.369 120.570 0.066 0.000 3.102 420 I HA 0.885 5.055 4.170 -0.000 0.000 0.310 420 I C -0.881 175.268 176.117 0.054 0.000 1.246 420 I CA -1.271 60.083 61.300 0.089 0.000 0.979 420 I CB 2.040 40.086 38.000 0.078 0.000 1.267 420 I HN 1.241 nan 8.210 nan 0.000 0.451 421 A N 4.060 126.913 122.820 0.056 0.000 2.354 421 A HA 0.603 4.923 4.320 -0.000 0.000 0.321 421 A C 0.621 178.226 177.584 0.035 0.000 1.125 421 A CA -0.743 51.304 52.037 0.017 0.000 0.799 421 A CB 1.745 20.733 19.000 -0.021 0.000 1.293 421 A HN 0.910 nan 8.150 nan 0.000 0.452 422 R N 0.289 120.767 120.500 -0.036 0.000 2.139 422 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 422 R C 1.534 177.849 176.300 0.025 0.000 1.145 422 R CA 2.534 58.596 56.100 -0.063 0.000 0.976 422 R CB -0.402 29.756 30.300 -0.235 0.000 0.866 422 R HN 0.949 nan 8.270 nan 0.000 0.449 423 E N 0.012 120.216 120.200 0.006 0.000 2.108 423 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 423 E C 1.303 177.945 176.600 0.070 0.000 1.022 423 E CA 1.727 58.140 56.400 0.022 0.000 0.823 423 E CB -0.216 29.481 29.700 -0.005 0.000 0.744 423 E HN 0.485 nan 8.360 nan 0.000 0.456 424 D N 0.163 120.630 120.400 0.113 0.000 2.371 424 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 424 D C -0.073 176.390 176.300 0.270 0.000 0.986 424 D CA 0.580 54.691 54.000 0.185 0.000 0.899 424 D CB 0.376 41.365 40.800 0.316 0.000 0.902 424 D HN 0.009 nan 8.370 nan 0.000 0.530 425 V N 2.120 122.192 119.914 0.264 0.000 2.326 425 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 425 V C 0.330 176.553 176.094 0.215 0.000 1.015 425 V CA -0.755 61.712 62.300 0.277 0.000 0.823 425 V CB 1.921 33.966 31.823 0.370 0.000 1.009 425 V HN -0.257 nan 8.190 nan 0.000 0.436 426 V N 6.494 126.486 119.914 0.129 0.000 2.607 426 V HA 0.454 4.574 4.120 -0.000 0.000 0.289 426 V C 0.127 176.238 176.094 0.029 0.000 1.053 426 V CA -0.341 62.007 62.300 0.080 0.000 0.996 426 V CB 1.602 33.455 31.823 0.050 0.000 0.995 426 V HN 0.633 nan 8.190 nan 0.000 0.476 427 L N 4.010 125.225 121.223 -0.012 0.000 2.330 427 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 427 L C 0.598 177.423 176.870 -0.075 0.000 1.013 427 L CA -0.493 54.288 54.840 -0.098 0.000 0.816 427 L CB 1.603 43.502 42.059 -0.266 0.000 1.287 427 L HN 0.595 nan 8.230 nan 0.000 0.435 428 N N 0.698 119.361 118.700 -0.062 0.000 2.028 428 N HA 0.126 4.866 4.740 -0.000 0.000 0.230 428 N C -0.758 174.745 175.510 -0.011 0.000 1.354 428 N CA -0.114 52.919 53.050 -0.029 0.000 0.855 428 N CB 1.385 39.865 38.487 -0.011 0.000 1.111 428 N HN 0.593 nan 8.380 nan 0.000 0.480 429 R N -0.584 119.926 120.500 0.016 0.000 2.828 429 R HA 0.400 4.739 4.340 -0.000 0.000 0.280 429 R C -1.377 175.037 176.300 0.191 0.000 1.020 429 R CA -0.535 55.604 56.100 0.064 0.000 0.855 429 R CB 0.478 30.803 30.300 0.042 0.000 1.278 429 R HN -0.158 nan 8.270 nan 0.000 0.495 430 I N 2.615 123.307 120.570 0.204 0.000 2.379 430 I HA 0.059 4.229 4.170 -0.000 0.000 0.290 430 I C 1.201 177.357 176.117 0.065 0.000 1.063 430 I CA -0.212 61.226 61.300 0.231 0.000 1.351 430 I CB 0.662 38.750 38.000 0.147 0.000 1.410 430 I HN 0.538 nan 8.210 nan 0.000 0.505 431 L N 6.043 127.269 121.223 0.005 0.000 1.970 431 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 431 L C 1.157 178.005 176.870 -0.037 0.000 1.071 431 L CA 1.586 56.412 54.840 -0.023 0.000 0.751 431 L CB -0.160 41.875 42.059 -0.041 0.000 0.889 431 L HN 0.832 nan 8.230 nan 0.000 0.432 432 G N -2.121 106.628 108.800 -0.084 0.000 2.490 432 G HA2 0.210 4.170 3.960 -0.000 0.000 0.308 432 G HA3 0.210 4.170 3.960 -0.000 0.000 0.308 432 G C -1.604 173.230 174.900 -0.109 0.000 1.286 432 G CA -0.608 44.449 45.100 -0.071 0.000 0.825 432 G HN -0.114 nan 8.290 nan 0.000 0.479 433 E N 0.704 120.854 120.200 -0.084 0.000 2.121 433 E HA 0.439 4.789 4.350 -0.000 0.000 0.255 433 E C 0.717 177.260 176.600 -0.095 0.000 0.906 433 E CA -0.332 56.014 56.400 -0.091 0.000 0.745 433 E CB 1.295 30.953 29.700 -0.071 0.000 1.155 433 E HN 0.692 nan 8.360 nan 0.000 0.424 434 G N 1.109 109.856 108.800 -0.088 0.000 2.583 434 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.275 434 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.275 434 G C 0.552 175.378 174.900 -0.123 0.000 1.342 434 G CA -0.338 44.700 45.100 -0.104 0.000 1.030 434 G HN 0.504 nan 8.290 nan 0.000 0.520 435 F N -0.850 118.865 119.950 -0.391 0.000 2.293 435 F HA 0.126 4.653 4.527 -0.001 0.000 0.300 435 F C 1.770 177.315 175.800 -0.426 0.000 1.086 435 F CA 0.883 58.617 58.000 -0.442 0.000 1.375 435 F CB 0.001 38.699 39.000 -0.503 0.000 1.045 435 F HN 0.255 nan 8.300 nan 0.000 0.516 436 F N 0.212 120.258 119.950 0.161 0.000 2.639 436 F HA 0.369 4.896 4.527 -0.000 0.000 0.300 436 F C 1.388 177.178 175.800 -0.018 0.000 1.109 436 F CA -0.032 58.022 58.000 0.090 0.000 1.335 436 F CB -0.543 38.651 39.000 0.324 0.000 1.014 436 F HN 0.091 nan 8.300 nan 0.000 0.537 437 G N 1.197 110.020 108.800 0.038 0.000 2.682 437 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 437 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 437 G C -0.212 174.647 174.900 -0.068 0.000 1.333 437 G CA -0.755 44.325 45.100 -0.034 0.000 0.904 437 G HN 0.368 nan 8.290 nan 0.000 0.569 438 E N -1.029 119.064 120.200 -0.177 0.000 3.142 438 E HA 0.094 4.444 4.350 -0.000 0.000 0.276 438 E C 0.401 176.696 176.600 -0.508 0.000 0.887 438 E CA 0.767 56.901 56.400 -0.445 0.000 0.975 438 E CB 0.267 29.552 29.700 -0.692 0.000 0.937 438 E HN 0.654 nan 8.360 nan 0.000 0.516 439 V N 3.763 123.392 119.914 -0.474 0.000 2.581 439 V HA 0.378 4.498 4.120 -0.000 0.000 0.303 439 V C -0.661 175.130 176.094 -0.505 0.000 1.041 439 V CA -0.676 61.403 62.300 -0.369 0.000 0.907 439 V CB 0.910 32.648 31.823 -0.142 0.000 0.994 439 V HN 0.538 nan 8.190 nan 0.000 0.442 440 Y N 1.136 121.365 120.300 -0.118 0.000 2.425 440 Y HA 0.422 4.971 4.550 -0.000 0.000 0.344 440 Y C 0.318 176.144 175.900 -0.123 0.000 0.969 440 Y CA -0.752 57.273 58.100 -0.126 0.000 1.052 440 Y CB 1.747 40.089 38.460 -0.197 0.000 1.215 440 Y HN 0.515 nan 8.280 nan 0.000 0.451 441 E N 1.676 121.924 120.200 0.079 0.000 2.373 441 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 441 E C -0.222 176.385 176.600 0.010 0.000 1.032 441 E CA 0.220 56.632 56.400 0.019 0.000 0.889 441 E CB 1.280 30.988 29.700 0.013 0.000 0.984 441 E HN 0.961 nan 8.360 nan 0.000 0.425 442 G N 1.183 109.975 108.800 -0.013 0.000 2.570 442 G HA2 0.434 4.394 3.960 -0.000 0.000 0.310 442 G HA3 0.434 4.394 3.960 -0.000 0.000 0.310 442 G C -1.581 173.325 174.900 0.010 0.000 1.266 442 G CA -0.358 44.733 45.100 -0.014 0.000 0.825 442 G HN 0.380 nan 8.290 nan 0.000 0.483 443 V N 0.944 120.882 119.914 0.040 0.000 2.532 443 V HA 0.388 4.507 4.120 -0.000 0.000 0.294 443 V C -0.925 175.257 176.094 0.147 0.000 1.036 443 V CA -0.791 61.550 62.300 0.069 0.000 0.876 443 V CB 1.161 33.007 31.823 0.039 0.000 1.012 443 V HN 0.759 nan 8.190 nan 0.000 0.432 444 Y N 3.572 123.878 120.300 0.011 0.000 2.296 444 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 444 Y C 0.441 176.356 175.900 0.025 0.000 1.292 444 Y CA -0.197 57.920 58.100 0.029 0.000 1.490 444 Y CB 1.343 39.819 38.460 0.026 0.000 1.359 444 Y HN 0.600 nan 8.280 nan 0.000 0.599 445 T N 5.392 119.685 114.554 -0.435 0.000 3.031 445 T HA 0.152 4.501 4.350 -0.000 0.000 0.305 445 T C -0.839 173.353 174.700 -0.848 0.000 0.985 445 T CA -0.921 60.888 62.100 -0.485 0.000 1.008 445 T CB 0.308 69.068 68.868 -0.180 0.000 1.005 445 T HN 0.603 nan 8.240 nan 0.000 0.444 446 N N 1.763 120.005 118.700 -0.763 0.000 2.138 446 N HA -0.122 4.618 4.740 -0.000 0.000 0.271 446 N C 1.179 176.595 175.510 -0.157 0.000 1.272 446 N CA 0.737 53.507 53.050 -0.467 0.000 0.819 446 N CB 0.329 38.699 38.487 -0.195 0.000 1.052 446 N HN 0.742 nan 8.380 nan 0.000 0.479 447 H N 1.951 120.961 119.070 -0.100 0.000 2.561 447 H HA -0.111 4.445 4.556 -0.000 0.000 0.289 447 H C 1.641 176.958 175.328 -0.019 0.000 1.054 447 H CA 1.082 57.126 56.048 -0.007 0.000 1.210 447 H CB 0.523 30.325 29.762 0.067 0.000 1.353 447 H HN 0.463 nan 8.280 nan 0.000 0.601 448 K N -1.350 119.104 120.400 0.090 0.000 2.440 448 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 448 K C 0.907 177.507 176.600 -0.001 0.000 1.112 448 K CA 0.747 57.056 56.287 0.035 0.000 1.036 448 K CB 1.208 33.712 32.500 0.008 0.000 0.935 448 K HN 0.397 nan 8.250 nan 0.000 0.564 449 G N 0.826 109.605 108.800 -0.034 0.000 3.382 449 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 449 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 449 G C -0.552 174.303 174.900 -0.074 0.000 1.025 449 G CA -0.521 44.552 45.100 -0.046 0.000 0.869 449 G HN 0.274 nan 8.290 nan 0.000 0.458 450 E N 1.009 121.154 120.200 -0.092 0.000 2.349 450 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 450 E C -0.178 176.348 176.600 -0.124 0.000 1.064 450 E CA -0.212 56.136 56.400 -0.087 0.000 0.886 450 E CB 0.888 30.554 29.700 -0.057 0.000 1.036 450 E HN 0.046 nan 8.360 nan 0.000 0.413 451 K N 2.948 123.305 120.400 -0.072 0.000 2.296 451 K HA 0.279 4.599 4.320 -0.000 0.000 0.257 451 K C -0.582 176.008 176.600 -0.016 0.000 1.088 451 K CA -0.153 56.102 56.287 -0.053 0.000 0.980 451 K CB 0.125 32.607 32.500 -0.029 0.000 1.430 451 K HN 0.415 nan 8.250 nan 0.000 0.441 452 I N 1.842 122.416 120.570 0.006 0.000 2.352 452 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 452 I C 0.451 176.607 176.117 0.066 0.000 1.036 452 I CA -0.800 60.535 61.300 0.059 0.000 1.336 452 I CB 0.445 38.530 38.000 0.141 0.000 1.407 452 I HN 0.298 nan 8.210 nan 0.000 0.497 453 N N 4.596 123.312 118.700 0.026 0.000 2.492 453 N HA 0.362 5.102 4.740 -0.000 0.000 0.260 453 N C -0.737 174.762 175.510 -0.018 0.000 1.215 453 N CA 0.112 53.166 53.050 0.005 0.000 0.923 453 N CB 1.266 39.744 38.487 -0.015 0.000 1.092 453 N HN 0.406 nan 8.380 nan 0.000 0.448 454 V N 0.273 120.171 119.914 -0.026 0.000 3.147 454 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 454 V C -1.291 174.760 176.094 -0.072 0.000 1.209 454 V CA -0.790 61.480 62.300 -0.050 0.000 1.023 454 V CB 2.074 33.898 31.823 0.002 0.000 1.059 454 V HN 0.758 nan 8.190 nan 0.000 0.435 455 A N 3.025 125.789 122.820 -0.095 0.000 2.356 455 A HA 0.870 5.190 4.320 -0.000 0.000 0.310 455 A C -1.461 176.072 177.584 -0.084 0.000 1.075 455 A CA -0.481 51.507 52.037 -0.082 0.000 0.746 455 A CB 1.749 20.698 19.000 -0.086 0.000 1.221 455 A HN 0.900 nan 8.150 nan 0.000 0.443 456 V N 2.434 122.289 119.914 -0.098 0.000 2.443 456 V HA 0.419 4.538 4.120 -0.000 0.000 0.293 456 V C -0.045 175.972 176.094 -0.128 0.000 1.021 456 V CA -0.671 61.536 62.300 -0.154 0.000 0.848 456 V CB 1.386 32.999 31.823 -0.349 0.000 0.998 456 V HN 0.908 nan 8.190 nan 0.000 0.424 457 K N 3.174 123.565 120.400 -0.015 0.000 2.183 457 K HA 0.729 5.048 4.320 -0.000 0.000 0.274 457 K C 0.077 176.875 176.600 0.330 0.000 1.009 457 K CA -0.195 56.169 56.287 0.127 0.000 0.888 457 K CB 1.437 34.034 32.500 0.162 0.000 1.078 457 K HN 0.964 nan 8.250 nan 0.000 0.459 458 T N -0.875 113.831 114.554 0.255 0.000 2.864 458 T HA 0.316 4.665 4.350 -0.000 0.000 0.289 458 T C -0.858 173.713 174.700 -0.216 0.000 1.082 458 T CA -0.838 61.345 62.100 0.138 0.000 1.009 458 T CB 1.311 70.271 68.868 0.153 0.000 1.234 458 T HN 0.584 nan 8.240 nan 0.000 0.526 459 C N 2.655 121.603 119.300 -0.587 0.000 2.203 459 C HA 0.589 5.048 4.460 -0.000 0.000 0.325 459 C C 1.030 175.911 174.990 -0.182 0.000 1.156 459 C CA -0.138 58.547 59.018 -0.554 0.000 1.597 459 C CB -2.234 24.951 27.740 -0.924 0.000 2.148 459 C HN 1.114 nan 8.230 nan 0.000 0.472 460 K N 2.013 122.381 120.400 -0.054 0.000 2.458 460 K HA -0.297 4.022 4.320 -0.000 0.000 0.146 460 K C -0.112 176.471 176.600 -0.029 0.000 1.423 460 K CA 1.677 57.946 56.287 -0.030 0.000 0.757 460 K CB -0.132 32.357 32.500 -0.019 0.000 0.547 460 K HN 0.750 nan 8.250 nan 0.000 1.002 461 K N 1.723 122.107 120.400 -0.026 0.000 2.389 461 K HA 0.202 4.522 4.320 -0.000 0.000 0.261 461 K C -1.620 174.962 176.600 -0.029 0.000 1.014 461 K CA -0.465 55.808 56.287 -0.023 0.000 0.920 461 K CB 1.068 33.561 32.500 -0.012 0.000 1.149 461 K HN 0.444 nan 8.250 nan 0.000 0.444 462 D N 3.171 123.549 120.400 -0.038 0.000 2.278 462 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 462 D C -0.169 176.119 176.300 -0.020 0.000 1.052 462 D CA -0.750 53.229 54.000 -0.035 0.000 0.834 462 D CB 1.125 41.879 40.800 -0.077 0.000 1.194 462 D HN 0.671 nan 8.370 nan 0.000 0.481 463 C N 3.784 123.084 119.300 0.002 0.000 2.538 463 C HA 0.137 4.597 4.460 -0.000 0.000 0.408 463 C C 2.287 177.283 174.990 0.009 0.000 1.421 463 C CA 0.834 59.859 59.018 0.012 0.000 1.642 463 C CB -1.132 26.627 27.740 0.030 0.000 2.553 463 C HN 0.889 nan 8.230 nan 0.000 0.604 464 T N 3.806 118.363 114.554 0.005 0.000 2.212 464 T HA -0.312 4.038 4.350 -0.000 0.000 0.200 464 T C 1.284 175.985 174.700 0.001 0.000 1.643 464 T CA 3.111 65.212 62.100 0.001 0.000 1.063 464 T CB -0.503 68.368 68.868 0.004 0.000 0.833 464 T HN 0.835 nan 8.240 nan 0.000 0.418 465 L N -0.435 120.795 121.223 0.011 0.000 2.519 465 L HA 0.301 4.640 4.340 -0.000 0.000 0.194 465 L C 2.728 179.614 176.870 0.026 0.000 1.072 465 L CA 0.651 55.498 54.840 0.012 0.000 0.845 465 L CB -0.367 41.699 42.059 0.012 0.000 1.138 465 L HN 0.246 nan 8.230 nan 0.000 0.487 466 D N 0.654 121.080 120.400 0.043 0.000 2.286 466 D HA -0.273 4.367 4.640 -0.000 0.000 0.195 466 D C 1.483 177.847 176.300 0.106 0.000 1.012 466 D CA 1.824 55.868 54.000 0.073 0.000 0.901 466 D CB -0.004 40.847 40.800 0.086 0.000 0.903 466 D HN 0.460 nan 8.370 nan 0.000 0.451 467 N N -0.405 118.348 118.700 0.088 0.000 2.333 467 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 467 N C 1.840 177.311 175.510 -0.065 0.000 1.030 467 N CA -0.030 53.086 53.050 0.109 0.000 0.867 467 N CB 0.308 38.874 38.487 0.132 0.000 1.027 467 N HN -0.039 nan 8.380 nan 0.000 0.435 468 K N 1.588 121.945 120.400 -0.072 0.000 2.113 468 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 468 K C 1.818 178.405 176.600 -0.022 0.000 1.047 468 K CA 1.227 57.463 56.287 -0.084 0.000 0.928 468 K CB 0.100 32.566 32.500 -0.058 0.000 0.716 468 K HN 0.150 nan 8.250 nan 0.000 0.446 469 E N 0.689 120.883 120.200 -0.010 0.000 2.051 469 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 469 E C 1.761 178.353 176.600 -0.013 0.000 0.991 469 E CA 1.151 57.552 56.400 0.001 0.000 0.799 469 E CB 0.174 29.881 29.700 0.013 0.000 0.748 469 E HN 0.160 nan 8.360 nan 0.000 0.449 470 K N -0.115 120.273 120.400 -0.019 0.000 2.211 470 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 470 K C 2.003 178.522 176.600 -0.135 0.000 1.050 470 K CA 0.369 56.654 56.287 -0.002 0.000 0.945 470 K CB -0.490 32.144 32.500 0.223 0.000 0.732 470 K HN 0.147 nan 8.250 nan 0.000 0.451 471 F N 1.482 121.125 119.950 -0.511 0.000 2.163 471 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 471 F C 2.146 177.825 175.800 -0.202 0.000 1.094 471 F CA 1.236 58.943 58.000 -0.488 0.000 1.290 471 F CB 0.022 38.691 39.000 -0.552 0.000 1.017 471 F HN -0.110 nan 8.300 nan 0.000 0.483 472 M N -1.243 118.367 119.600 0.016 0.000 2.254 472 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 472 M C 2.483 178.739 176.300 -0.072 0.000 1.066 472 M CA 1.358 56.651 55.300 -0.012 0.000 1.123 472 M CB -1.234 31.380 32.600 0.023 0.000 1.388 472 M HN 0.227 nan 8.290 nan 0.000 0.425 473 S N 0.530 116.187 115.700 -0.071 0.000 2.355 473 S HA -0.182 4.287 4.470 -0.000 0.000 0.222 473 S C 1.902 176.437 174.600 -0.108 0.000 1.031 473 S CA 1.561 59.715 58.200 -0.075 0.000 0.993 473 S CB -0.167 62.997 63.200 -0.060 0.000 0.859 473 S HN 0.515 nan 8.310 nan 0.000 0.453 474 E N 0.715 120.826 120.200 -0.148 0.000 2.047 474 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 474 E C 2.184 178.679 176.600 -0.174 0.000 0.987 474 E CA 0.973 57.278 56.400 -0.159 0.000 0.799 474 E CB -0.517 29.094 29.700 -0.148 0.000 0.752 474 E HN 0.547 nan 8.360 nan 0.000 0.449 475 A N 0.935 123.603 122.820 -0.254 0.000 1.893 475 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 475 A C 2.468 179.992 177.584 -0.101 0.000 1.309 475 A CA 2.537 54.457 52.037 -0.194 0.000 0.681 475 A CB -1.234 17.657 19.000 -0.182 0.000 0.842 475 A HN 0.284 nan 8.150 nan 0.000 0.468 476 V N -0.340 119.526 119.914 -0.081 0.000 2.548 476 V HA -0.172 3.947 4.120 -0.000 0.000 0.249 476 V C 2.365 178.435 176.094 -0.041 0.000 1.055 476 V CA 1.723 63.994 62.300 -0.049 0.000 1.065 476 V CB -0.516 31.282 31.823 -0.040 0.000 0.681 476 V HN 0.568 nan 8.190 nan 0.000 0.462 477 I N -0.856 119.682 120.570 -0.053 0.000 2.361 477 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 477 I C 2.465 178.569 176.117 -0.022 0.000 1.133 477 I CA 1.215 62.489 61.300 -0.044 0.000 1.413 477 I CB -0.259 37.704 38.000 -0.062 0.000 1.073 477 I HN 0.263 nan 8.210 nan 0.000 0.424 478 M N 0.211 119.793 119.600 -0.030 0.000 2.132 478 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 478 M C 2.238 178.544 176.300 0.010 0.000 1.065 478 M CA 1.627 56.923 55.300 -0.007 0.000 1.122 478 M CB -0.867 31.715 32.600 -0.030 0.000 1.365 478 M HN 0.086 nan 8.290 nan 0.000 0.411 479 K N 0.155 120.553 120.400 -0.002 0.000 2.173 479 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 479 K C 1.701 178.317 176.600 0.027 0.000 1.046 479 K CA 1.311 57.603 56.287 0.009 0.000 0.929 479 K CB -0.058 32.443 32.500 0.001 0.000 0.720 479 K HN 0.414 nan 8.250 nan 0.000 0.453 480 N N -0.084 118.634 118.700 0.031 0.000 2.305 480 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 480 N C 0.556 176.128 175.510 0.103 0.000 1.019 480 N CA 0.209 53.287 53.050 0.047 0.000 0.869 480 N CB 0.162 38.660 38.487 0.019 0.000 1.000 480 N HN 0.065 nan 8.380 nan 0.000 0.431 481 L N 1.434 122.731 121.223 0.122 0.000 2.503 481 L HA -0.055 4.284 4.340 -0.000 0.000 0.287 481 L C -0.371 176.617 176.870 0.197 0.000 1.252 481 L CA 0.986 55.965 54.840 0.232 0.000 0.835 481 L CB 0.048 42.219 42.059 0.187 0.000 1.099 481 L HN 0.155 nan 8.230 nan 0.000 0.516 482 D N 0.370 120.891 120.400 0.202 0.000 2.087 482 D HA 0.236 4.876 4.640 -0.000 0.000 0.161 482 D C -1.194 174.979 176.300 -0.211 0.000 1.196 482 D CA -0.216 53.799 54.000 0.025 0.000 0.916 482 D CB 0.381 41.214 40.800 0.054 0.000 2.216 482 D HN 0.527 nan 8.370 nan 0.000 0.512 483 H N 4.080 122.976 119.070 -0.289 0.000 3.156 483 H HA 0.207 4.763 4.556 -0.000 0.000 0.319 483 H C -2.307 172.898 175.328 -0.205 0.000 1.067 483 H CA -1.035 54.779 56.048 -0.390 0.000 1.417 483 H CB 2.109 31.459 29.762 -0.685 0.000 2.050 483 H HN 0.082 nan 8.280 nan 0.000 0.473 484 P HA -0.117 nan 4.420 nan 0.000 0.222 484 P C 0.569 177.615 177.300 -0.423 0.000 1.142 484 P CA 1.386 64.253 63.100 -0.388 0.000 0.788 484 P CB 0.127 31.596 31.700 -0.385 0.000 0.767 485 H N -1.874 117.282 119.070 0.143 0.000 2.581 485 H HA 0.340 4.896 4.556 -0.000 0.000 0.275 485 H C 0.733 176.084 175.328 0.039 0.000 1.126 485 H CA -0.337 55.755 56.048 0.074 0.000 1.097 485 H CB 0.700 30.504 29.762 0.070 0.000 1.626 485 H HN 0.187 nan 8.280 nan 0.000 0.565 486 I N 1.437 122.085 120.570 0.130 0.000 2.648 486 I HA 0.119 4.288 4.170 -0.000 0.000 0.304 486 I C 0.636 176.783 176.117 0.049 0.000 1.009 486 I CA -1.444 59.897 61.300 0.067 0.000 1.114 486 I CB 2.439 40.497 38.000 0.095 0.000 1.293 486 I HN -0.172 nan 8.210 nan 0.000 0.449 487 V N 1.641 121.607 119.914 0.086 0.000 2.644 487 V HA 0.024 4.143 4.120 -0.000 0.000 0.305 487 V C 0.421 176.618 176.094 0.173 0.000 1.053 487 V CA -0.268 62.152 62.300 0.200 0.000 1.186 487 V CB -0.152 31.808 31.823 0.228 0.000 0.895 487 V HN 0.695 nan 8.190 nan 0.000 0.490 488 K N 4.079 124.619 120.400 0.234 0.000 2.383 488 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 488 K C -0.543 176.097 176.600 0.066 0.000 1.051 488 K CA -0.451 55.916 56.287 0.133 0.000 0.974 488 K CB 1.039 33.638 32.500 0.165 0.000 0.968 488 K HN 0.851 nan 8.250 nan 0.000 0.475 489 L N 5.801 127.049 121.223 0.041 0.000 2.257 489 L HA 0.234 4.574 4.340 -0.000 0.000 0.290 489 L C 0.745 177.611 176.870 -0.007 0.000 1.044 489 L CA 0.103 54.949 54.840 0.009 0.000 0.810 489 L CB 0.716 42.779 42.059 0.008 0.000 1.193 489 L HN 0.712 nan 8.230 nan 0.000 0.425 490 I N 4.093 124.640 120.570 -0.038 0.000 2.406 490 I HA 0.251 4.421 4.170 -0.000 0.000 0.249 490 I C 1.208 177.264 176.117 -0.101 0.000 1.122 490 I CA 1.122 62.383 61.300 -0.065 0.000 1.431 490 I CB -0.167 37.768 38.000 -0.108 0.000 1.087 490 I HN 0.833 nan 8.210 nan 0.000 0.424 491 G N -0.123 108.615 108.800 -0.103 0.000 2.328 491 G HA2 0.474 4.433 3.960 -0.000 0.000 0.295 491 G HA3 0.474 4.433 3.960 -0.000 0.000 0.295 491 G C -1.599 173.275 174.900 -0.044 0.000 1.413 491 G CA -0.667 44.383 45.100 -0.083 0.000 0.817 491 G HN -0.093 nan 8.290 nan 0.000 0.546 492 I N -0.177 120.389 120.570 -0.007 0.000 2.730 492 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 492 I C -0.684 175.470 176.117 0.061 0.000 1.089 492 I CA -1.031 60.295 61.300 0.043 0.000 1.041 492 I CB 2.558 40.578 38.000 0.033 0.000 1.235 492 I HN 0.313 nan 8.210 nan 0.000 0.423 493 I N 3.985 124.624 120.570 0.116 0.000 2.405 493 I HA 0.257 4.426 4.170 -0.000 0.000 0.280 493 I C 0.085 176.233 176.117 0.051 0.000 1.027 493 I CA -0.455 60.884 61.300 0.065 0.000 1.161 493 I CB 1.059 39.081 38.000 0.038 0.000 1.300 493 I HN 0.489 nan 8.210 nan 0.000 0.463 494 E N 5.754 125.971 120.200 0.028 0.000 2.299 494 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 494 E C -0.400 176.184 176.600 -0.026 0.000 1.043 494 E CA 0.566 56.977 56.400 0.017 0.000 0.895 494 E CB 0.956 30.666 29.700 0.017 0.000 1.011 494 E HN 0.524 nan 8.360 nan 0.000 0.432 495 E N 1.908 122.084 120.200 -0.040 0.000 1.143 495 E HA 0.101 4.451 4.350 -0.000 0.000 0.176 495 E C -1.565 174.990 176.600 -0.075 0.000 2.245 495 E CA -0.550 55.808 56.400 -0.070 0.000 1.310 495 E CB 0.177 29.809 29.700 -0.113 0.000 1.085 495 E HN 0.303 nan 8.360 nan 0.000 0.779 496 E N 1.176 121.316 120.200 -0.100 0.000 2.349 496 E HA 0.454 4.804 4.350 -0.000 0.000 0.262 496 E C -2.322 174.187 176.600 -0.151 0.000 1.088 496 E CA -1.556 54.788 56.400 -0.094 0.000 0.899 496 E CB 0.381 30.034 29.700 -0.077 0.000 1.044 496 E HN 0.161 nan 8.360 nan 0.000 0.420 497 P HA -0.200 nan 4.420 nan 0.000 0.202 497 P C -0.933 176.299 177.300 -0.113 0.000 0.963 497 P CA 0.722 63.801 63.100 -0.034 0.000 0.900 497 P CB -0.572 31.172 31.700 0.074 0.000 0.954 498 T N 3.222 117.798 114.554 0.036 0.000 2.946 498 T HA 0.062 4.412 4.350 -0.000 0.000 0.311 498 T C 0.007 175.007 174.700 0.501 0.000 1.063 498 T CA 0.640 62.845 62.100 0.174 0.000 1.139 498 T CB 0.090 69.082 68.868 0.207 0.000 0.994 498 T HN 0.242 nan 8.240 nan 0.000 0.547 499 W N 2.882 124.284 121.300 0.169 0.000 2.715 499 W HA 0.509 5.169 4.660 -0.000 0.000 0.331 499 W C -0.813 175.778 176.519 0.121 0.000 1.031 499 W CA -1.401 56.047 57.345 0.171 0.000 1.237 499 W CB 0.743 30.263 29.460 0.100 0.000 1.378 499 W HN 0.419 nan 8.180 nan 0.000 0.454 500 I N 5.865 126.604 120.570 0.282 0.000 2.315 500 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 500 I C -0.172 175.965 176.117 0.033 0.000 1.006 500 I CA -0.811 60.533 61.300 0.074 0.000 1.265 500 I CB 0.761 38.708 38.000 -0.089 0.000 1.387 500 I HN 0.143 nan 8.210 nan 0.000 0.475 501 I N 7.475 128.043 120.570 -0.003 0.000 2.378 501 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 501 I C -0.220 175.853 176.117 -0.074 0.000 0.992 501 I CA -0.240 61.026 61.300 -0.056 0.000 1.154 501 I CB 1.321 39.261 38.000 -0.100 0.000 1.315 501 I HN 0.359 nan 8.210 nan 0.000 0.448 502 M N 4.461 124.014 119.600 -0.077 0.000 2.457 502 M HA 0.387 4.866 4.480 -0.000 0.000 0.300 502 M C -0.364 175.851 176.300 -0.142 0.000 1.141 502 M CA -0.767 54.485 55.300 -0.079 0.000 0.901 502 M CB 1.715 34.280 32.600 -0.059 0.000 1.687 502 M HN 0.512 nan 8.290 nan 0.000 0.449 503 E N 1.417 121.507 120.200 -0.184 0.000 2.534 503 E HA 0.074 4.423 4.350 -0.000 0.000 0.264 503 E C -1.052 175.207 176.600 -0.568 0.000 0.981 503 E CA -0.136 56.072 56.400 -0.320 0.000 0.948 503 E CB 0.720 30.219 29.700 -0.335 0.000 0.934 503 E HN 0.479 nan 8.360 nan 0.000 0.459 504 L N 5.161 126.125 121.223 -0.432 0.000 2.395 504 L HA 0.196 4.535 4.340 -0.000 0.000 0.269 504 L C -1.347 175.180 176.870 -0.572 0.000 1.133 504 L CA 0.174 54.773 54.840 -0.401 0.000 0.812 504 L CB 0.502 42.460 42.059 -0.168 0.000 1.125 504 L HN 0.477 nan 8.230 nan 0.000 0.452 505 Y N 5.272 125.588 120.300 0.026 0.000 2.555 505 Y HA 0.349 4.899 4.550 -0.000 0.000 0.326 505 Y C -1.598 174.341 175.900 0.066 0.000 0.984 505 Y CA -1.670 56.460 58.100 0.050 0.000 1.298 505 Y CB 0.847 39.327 38.460 0.034 0.000 1.094 505 Y HN 0.602 nan 8.280 nan 0.000 0.500 506 P HA -0.116 nan 4.420 nan 0.000 0.234 506 P C 0.389 177.683 177.300 -0.011 0.000 1.167 506 P CA 1.367 64.474 63.100 0.011 0.000 0.763 506 P CB 0.051 31.698 31.700 -0.088 0.000 0.835 507 Y N -0.817 119.545 120.300 0.103 0.000 2.500 507 Y HA 0.290 4.839 4.550 -0.001 0.000 0.270 507 Y C 1.888 177.863 175.900 0.126 0.000 1.134 507 Y CA 0.672 58.846 58.100 0.122 0.000 1.293 507 Y CB -0.292 38.210 38.460 0.071 0.000 1.063 507 Y HN 0.007 nan 8.280 nan 0.000 0.534 508 G N 0.936 109.879 108.800 0.238 0.000 2.645 508 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.239 508 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.239 508 G C -0.455 174.524 174.900 0.132 0.000 1.331 508 G CA -0.480 44.727 45.100 0.178 0.000 0.890 508 G HN 0.281 nan 8.290 nan 0.000 0.572 509 E N -0.097 120.176 120.200 0.123 0.000 2.465 509 E HA 0.163 4.513 4.350 -0.000 0.000 0.260 509 E C 1.481 178.105 176.600 0.040 0.000 0.980 509 E CA -0.208 56.217 56.400 0.041 0.000 0.927 509 E CB 0.718 30.411 29.700 -0.011 0.000 0.934 509 E HN 0.538 nan 8.360 nan 0.000 0.459 510 L N 4.981 126.184 121.223 -0.033 0.000 2.261 510 L HA -0.075 4.265 4.340 -0.000 0.000 0.216 510 L C 1.781 178.675 176.870 0.040 0.000 1.114 510 L CA 2.057 56.880 54.840 -0.028 0.000 0.777 510 L CB -0.749 41.232 42.059 -0.130 0.000 0.910 510 L HN 0.716 nan 8.230 nan 0.000 0.440 511 G N -1.397 107.375 108.800 -0.046 0.000 2.433 511 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.216 511 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.216 511 G C 1.379 176.284 174.900 0.008 0.000 1.186 511 G CA 1.145 46.202 45.100 -0.072 0.000 0.779 511 G HN 0.621 nan 8.290 nan 0.000 0.543 512 H N -1.817 117.336 119.070 0.138 0.000 2.403 512 H HA 0.052 4.608 4.556 -0.001 0.000 0.298 512 H C 0.891 176.328 175.328 0.182 0.000 1.059 512 H CA 0.472 56.599 56.048 0.133 0.000 1.363 512 H CB -0.040 29.788 29.762 0.109 0.000 1.410 512 H HN 0.379 nan 8.280 nan 0.000 0.528 513 Y N 1.679 122.077 120.300 0.164 0.000 2.734 513 Y HA 0.116 4.666 4.550 -0.000 0.000 0.353 513 Y C 0.413 176.400 175.900 0.145 0.000 1.244 513 Y CA -0.240 57.947 58.100 0.145 0.000 1.950 513 Y CB -0.538 37.986 38.460 0.107 0.000 2.028 513 Y HN 0.221 nan 8.280 nan 0.000 0.421 514 L N 0.521 121.839 121.223 0.159 0.000 1.227 514 L HA -0.170 4.170 4.340 -0.000 0.000 0.063 514 L C 1.539 178.528 176.870 0.199 0.000 1.482 514 L CA 0.475 55.471 54.840 0.261 0.000 1.145 514 L CB -0.349 41.889 42.059 0.300 0.000 2.336 514 L HN 0.298 nan 8.230 nan 0.000 0.447 515 E N 1.392 121.692 120.200 0.167 0.000 2.038 515 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 515 E C 0.828 177.444 176.600 0.025 0.000 1.000 515 E CA 1.345 57.807 56.400 0.104 0.000 0.803 515 E CB 0.041 29.822 29.700 0.135 0.000 0.750 515 E HN 0.321 nan 8.360 nan 0.000 0.448 516 R N 1.156 121.671 120.500 0.025 0.000 4.054 516 R HA 0.136 4.475 4.340 -0.000 0.000 0.227 516 R C -0.038 176.193 176.300 -0.115 0.000 1.902 516 R CA 0.284 56.359 56.100 -0.041 0.000 1.590 516 R CB -0.489 29.796 30.300 -0.026 0.000 1.245 516 R HN 0.151 nan 8.270 nan 0.000 0.647 517 N N 0.549 119.184 118.700 -0.109 0.000 2.170 517 N HA 0.018 4.757 4.740 -0.000 0.000 0.230 517 N C 0.318 175.749 175.510 -0.132 0.000 1.402 517 N CA -0.254 52.715 53.050 -0.136 0.000 0.830 517 N CB 0.478 38.832 38.487 -0.223 0.000 1.259 517 N HN 0.090 nan 8.380 nan 0.000 0.532 518 K N 0.603 120.855 120.400 -0.247 0.000 2.385 518 K HA -0.145 4.174 4.320 -0.000 0.000 0.202 518 K C 0.689 176.952 176.600 -0.562 0.000 1.044 518 K CA 1.251 57.158 56.287 -0.634 0.000 0.933 518 K CB 0.195 32.381 32.500 -0.524 0.000 0.744 518 K HN 0.324 nan 8.250 nan 0.000 0.479 519 N N -1.107 117.441 118.700 -0.253 0.000 2.782 519 N HA -0.074 4.666 4.740 -0.000 0.000 0.244 519 N C 1.567 177.033 175.510 -0.072 0.000 1.029 519 N CA 0.757 53.712 53.050 -0.158 0.000 0.999 519 N CB -0.572 37.837 38.487 -0.129 0.000 1.634 519 N HN 0.017 nan 8.380 nan 0.000 0.478 520 S N 1.427 117.095 115.700 -0.054 0.000 2.399 520 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 520 S C 0.705 175.324 174.600 0.033 0.000 1.063 520 S CA 0.986 59.179 58.200 -0.012 0.000 1.070 520 S CB -0.619 62.570 63.200 -0.019 0.000 0.904 520 S HN 0.226 nan 8.310 nan 0.000 0.456 521 L N 1.593 122.864 121.223 0.081 0.000 2.305 521 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 521 L C 0.047 177.000 176.870 0.138 0.000 1.085 521 L CA -0.341 54.584 54.840 0.142 0.000 0.813 521 L CB 0.835 43.042 42.059 0.247 0.000 1.157 521 L HN 0.033 nan 8.230 nan 0.000 0.436 522 K N 2.272 122.713 120.400 0.067 0.000 2.264 522 K HA 0.233 4.553 4.320 -0.000 0.000 0.277 522 K C 1.035 177.640 176.600 0.009 0.000 1.067 522 K CA -0.501 55.812 56.287 0.045 0.000 0.900 522 K CB 1.554 34.068 32.500 0.023 0.000 1.124 522 K HN 0.382 nan 8.250 nan 0.000 0.469 523 V N 2.881 122.801 119.914 0.011 0.000 2.332 523 V HA -0.387 3.733 4.120 -0.000 0.000 0.261 523 V C 1.970 178.044 176.094 -0.034 0.000 1.116 523 V CA 2.311 64.588 62.300 -0.039 0.000 1.110 523 V CB -0.886 30.922 31.823 -0.025 0.000 0.782 523 V HN 0.777 nan 8.190 nan 0.000 0.458 524 L N -0.652 120.571 121.223 -0.000 0.000 2.357 524 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 524 L C 2.010 178.910 176.870 0.050 0.000 1.123 524 L CA 2.663 57.536 54.840 0.055 0.000 0.782 524 L CB -0.625 41.452 42.059 0.030 0.000 0.910 524 L HN 0.448 nan 8.230 nan 0.000 0.442 525 T N -1.032 113.466 114.554 -0.095 0.000 2.914 525 T HA 0.074 4.424 4.350 -0.000 0.000 0.240 525 T C 1.660 176.022 174.700 -0.564 0.000 1.025 525 T CA 0.700 62.619 62.100 -0.301 0.000 1.198 525 T CB -0.167 68.565 68.868 -0.226 0.000 0.892 525 T HN 0.271 nan 8.240 nan 0.000 0.417 526 L N 1.452 122.417 121.223 -0.431 0.000 2.605 526 L HA -0.148 4.192 4.340 -0.000 0.000 0.228 526 L C 1.732 178.481 176.870 -0.201 0.000 1.155 526 L CA 0.805 55.452 54.840 -0.321 0.000 0.800 526 L CB -0.644 41.247 42.059 -0.279 0.000 0.921 526 L HN 0.191 nan 8.230 nan 0.000 0.449 527 V N -2.028 117.785 119.914 -0.168 0.000 3.350 527 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 527 V C 1.610 177.613 176.094 -0.151 0.000 1.363 527 V CA 0.342 62.598 62.300 -0.073 0.000 1.162 527 V CB 0.881 32.731 31.823 0.044 0.000 0.947 527 V HN 0.213 nan 8.190 nan 0.000 0.454 528 L N -0.139 120.926 121.223 -0.263 0.000 2.083 528 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 528 L C 2.345 179.125 176.870 -0.150 0.000 1.083 528 L CA 2.346 56.925 54.840 -0.435 0.000 0.752 528 L CB -0.563 41.242 42.059 -0.424 0.000 0.899 528 L HN 0.324 nan 8.230 nan 0.000 0.433 529 Y N 0.507 120.729 120.300 -0.129 0.000 2.036 529 Y HA -0.225 4.325 4.550 -0.001 0.000 0.273 529 Y C 2.967 178.821 175.900 -0.077 0.000 1.135 529 Y CA 1.128 59.169 58.100 -0.098 0.000 1.106 529 Y CB -1.583 36.831 38.460 -0.078 0.000 0.976 529 Y HN 0.325 nan 8.280 nan 0.000 0.483 530 S N 0.499 116.263 115.700 0.107 0.000 2.392 530 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 530 S C 2.066 176.757 174.600 0.153 0.000 1.041 530 S CA 1.519 59.769 58.200 0.083 0.000 1.026 530 S CB -1.052 62.137 63.200 -0.018 0.000 0.845 530 S HN 0.377 nan 8.310 nan 0.000 0.465 531 L N 2.158 123.392 121.223 0.019 0.000 2.012 531 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 531 L C 2.326 179.161 176.870 -0.058 0.000 1.073 531 L CA 1.850 56.674 54.840 -0.028 0.000 0.748 531 L CB -1.123 40.823 42.059 -0.188 0.000 0.891 531 L HN 0.376 nan 8.230 nan 0.000 0.431 532 Q N -1.089 118.630 119.800 -0.135 0.000 2.137 532 Q HA -0.104 4.235 4.340 -0.000 0.000 0.198 532 Q C 2.134 178.025 176.000 -0.183 0.000 0.960 532 Q CA 1.042 56.633 55.803 -0.354 0.000 0.847 532 Q CB -0.195 28.137 28.738 -0.675 0.000 0.915 532 Q HN 0.384 nan 8.270 nan 0.000 0.448 533 I N 1.416 121.980 120.570 -0.010 0.000 2.091 533 I HA -0.345 3.825 4.170 -0.000 0.000 0.239 533 I C 2.528 178.628 176.117 -0.028 0.000 1.061 533 I CA 0.688 62.021 61.300 0.055 0.000 1.317 533 I CB -1.503 36.620 38.000 0.204 0.000 1.031 533 I HN 0.409 nan 8.210 nan 0.000 0.401 534 C N 1.825 121.167 119.300 0.070 0.000 2.375 534 C HA -0.274 4.186 4.460 -0.000 0.000 0.274 534 C C 2.885 177.715 174.990 -0.266 0.000 1.190 534 C CA 1.660 60.491 59.018 -0.311 0.000 1.775 534 C CB -1.075 26.612 27.740 -0.088 0.000 2.067 534 C HN 0.484 nan 8.230 nan 0.000 0.463 535 K N 0.721 121.033 120.400 -0.146 0.000 2.211 535 K HA -0.039 4.280 4.320 -0.000 0.000 0.203 535 K C 2.184 178.658 176.600 -0.210 0.000 1.050 535 K CA 1.378 57.602 56.287 -0.105 0.000 0.945 535 K CB -0.411 32.083 32.500 -0.010 0.000 0.732 535 K HN 0.587 nan 8.250 nan 0.000 0.451 536 A N 2.086 124.746 122.820 -0.268 0.000 1.873 536 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 536 A C 2.235 179.586 177.584 -0.388 0.000 1.186 536 A CA 1.308 53.085 52.037 -0.434 0.000 0.616 536 A CB -0.350 18.517 19.000 -0.222 0.000 0.823 536 A HN 0.094 nan 8.150 nan 0.000 0.442 537 M N -0.061 119.241 119.600 -0.496 0.000 2.106 537 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 537 M C 2.469 178.391 176.300 -0.629 0.000 1.068 537 M CA 1.692 56.515 55.300 -0.795 0.000 1.100 537 M CB -1.738 29.813 32.600 -1.747 0.000 1.351 537 M HN 0.495 nan 8.290 nan 0.000 0.404 538 A N -0.937 121.631 122.820 -0.420 0.000 1.940 538 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 538 A C 2.165 179.724 177.584 -0.042 0.000 1.176 538 A CA 1.649 53.615 52.037 -0.118 0.000 0.631 538 A CB -1.154 17.832 19.000 -0.023 0.000 0.814 538 A HN 0.564 nan 8.150 nan 0.000 0.446 539 Y N 0.313 120.488 120.300 -0.208 0.000 2.242 539 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 539 Y C 1.872 177.696 175.900 -0.127 0.000 1.137 539 Y CA 1.577 59.593 58.100 -0.140 0.000 1.181 539 Y CB -0.263 38.066 38.460 -0.217 0.000 0.989 539 Y HN 0.197 nan 8.280 nan 0.000 0.527 540 L N 0.313 121.402 121.223 -0.222 0.000 2.046 540 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 540 L C 2.578 179.331 176.870 -0.195 0.000 1.077 540 L CA 1.948 56.638 54.840 -0.251 0.000 0.747 540 L CB -0.661 41.316 42.059 -0.137 0.000 0.896 540 L HN 0.323 nan 8.230 nan 0.000 0.432 541 E N 0.357 120.484 120.200 -0.122 0.000 2.070 541 E HA -0.282 4.067 4.350 -0.000 0.000 0.197 541 E C 2.139 178.696 176.600 -0.072 0.000 1.004 541 E CA 1.976 58.358 56.400 -0.030 0.000 0.805 541 E CB 0.031 29.772 29.700 0.068 0.000 0.744 541 E HN 0.519 nan 8.360 nan 0.000 0.451 542 S N 0.278 115.910 115.700 -0.114 0.000 2.522 542 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 542 S C 1.770 176.276 174.600 -0.156 0.000 0.986 542 S CA 0.721 58.859 58.200 -0.103 0.000 0.929 542 S CB -0.525 62.637 63.200 -0.063 0.000 0.769 542 S HN 0.505 nan 8.310 nan 0.000 0.529 543 I N -0.852 119.565 120.570 -0.254 0.000 3.914 543 I HA 0.382 4.552 4.170 -0.000 0.000 0.333 543 I C -0.797 175.229 176.117 -0.152 0.000 1.449 543 I CA -0.803 60.357 61.300 -0.234 0.000 1.135 543 I CB -1.303 36.467 38.000 -0.383 0.000 1.073 543 I HN 0.002 nan 8.210 nan 0.000 0.401 544 N N -0.124 118.509 118.700 -0.112 0.000 2.691 544 N HA -0.215 4.525 4.740 -0.000 0.000 0.277 544 N C -0.549 174.918 175.510 -0.073 0.000 1.029 544 N CA 0.583 53.591 53.050 -0.070 0.000 0.798 544 N CB -2.006 36.455 38.487 -0.044 0.000 0.922 544 N HN 0.478 nan 8.380 nan 0.000 0.562 545 C N -0.007 119.240 119.300 -0.087 0.000 2.667 545 C HA 0.843 5.302 4.460 -0.000 0.000 0.323 545 C C 0.801 175.764 174.990 -0.046 0.000 1.214 545 C CA -0.688 58.283 59.018 -0.078 0.000 1.721 545 C CB 1.496 29.178 27.740 -0.098 0.000 2.275 545 C HN 0.507 nan 8.230 nan 0.000 0.491 546 V N 0.218 120.105 119.914 -0.045 0.000 3.113 546 V HA 0.681 4.800 4.120 -0.000 0.000 0.316 546 V C -0.947 175.133 176.094 -0.023 0.000 1.125 546 V CA -0.326 61.975 62.300 0.002 0.000 1.026 546 V CB 1.873 33.719 31.823 0.039 0.000 1.080 546 V HN 0.926 nan 8.190 nan 0.000 0.444 547 H N 1.057 120.110 119.070 -0.029 0.000 2.689 547 H HA 0.585 5.140 4.556 -0.000 0.000 0.346 547 H C 0.050 175.361 175.328 -0.027 0.000 1.037 547 H CA -0.505 55.512 56.048 -0.052 0.000 1.234 547 H CB 2.338 32.084 29.762 -0.026 0.000 1.572 547 H HN 0.802 nan 8.280 nan 0.000 0.524 548 R N 1.977 122.400 120.500 -0.128 0.000 2.334 548 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 548 R C -0.379 175.983 176.300 0.104 0.000 0.897 548 R CA 0.129 56.205 56.100 -0.041 0.000 1.056 548 R CB 0.784 30.832 30.300 -0.419 0.000 1.046 548 R HN 0.261 nan 8.270 nan 0.000 0.513 549 D N 0.936 121.526 120.400 0.316 0.000 2.441 549 D HA 0.216 4.856 4.640 -0.000 0.000 0.287 549 D C -0.928 175.474 176.300 0.171 0.000 1.198 549 D CA -0.299 53.857 54.000 0.259 0.000 0.894 549 D CB 0.399 41.390 40.800 0.319 0.000 1.070 549 D HN 0.048 nan 8.370 nan 0.000 0.499 550 I N 1.664 122.280 120.570 0.078 0.000 2.316 550 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 550 I C 0.190 176.349 176.117 0.070 0.000 1.107 550 I CA -0.515 60.784 61.300 -0.002 0.000 1.219 550 I CB 0.715 38.800 38.000 0.141 0.000 1.455 550 I HN 0.172 nan 8.210 nan 0.000 0.498 551 A N 4.143 126.967 122.820 0.006 0.000 2.609 551 A HA 0.551 4.871 4.320 -0.000 0.000 0.291 551 A C 0.006 177.616 177.584 0.043 0.000 1.096 551 A CA -0.437 51.617 52.037 0.029 0.000 0.684 551 A CB 1.847 20.653 19.000 -0.323 0.000 1.282 551 A HN 0.227 nan 8.150 nan 0.000 0.412 552 V N 0.900 120.879 119.914 0.108 0.000 2.878 552 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 552 V C 2.255 178.335 176.094 -0.023 0.000 1.075 552 V CA 1.774 64.103 62.300 0.048 0.000 1.096 552 V CB -0.733 31.139 31.823 0.081 0.000 0.724 552 V HN 0.891 nan 8.190 nan 0.000 0.467 553 R N 0.402 120.875 120.500 -0.044 0.000 2.185 553 R HA -0.177 4.163 4.340 -0.000 0.000 0.247 553 R C 1.721 177.982 176.300 -0.065 0.000 1.159 553 R CA 1.686 57.733 56.100 -0.088 0.000 0.988 553 R CB -0.395 29.855 30.300 -0.084 0.000 0.871 553 R HN 0.548 nan 8.270 nan 0.000 0.458 554 N N 0.205 118.878 118.700 -0.046 0.000 2.273 554 N HA 0.120 4.859 4.740 -0.000 0.000 0.231 554 N C -0.841 174.669 175.510 -0.001 0.000 1.134 554 N CA -0.088 52.954 53.050 -0.013 0.000 0.856 554 N CB 0.484 38.994 38.487 0.040 0.000 1.068 554 N HN 0.019 nan 8.380 nan 0.000 0.510 555 I N 1.350 121.901 120.570 -0.030 0.000 2.509 555 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 555 I C -0.863 175.211 176.117 -0.072 0.000 1.020 555 I CA -0.696 60.569 61.300 -0.057 0.000 1.088 555 I CB 2.207 40.156 38.000 -0.086 0.000 1.267 555 I HN -0.112 nan 8.210 nan 0.000 0.430 556 L N 6.272 127.444 121.223 -0.086 0.000 2.322 556 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 556 L C -0.498 176.229 176.870 -0.239 0.000 1.036 556 L CA -0.819 53.971 54.840 -0.084 0.000 0.807 556 L CB 1.629 43.717 42.059 0.049 0.000 1.226 556 L HN 0.199 nan 8.230 nan 0.000 0.433 557 V N 2.646 122.415 119.914 -0.243 0.000 2.427 557 V HA 0.185 4.305 4.120 -0.000 0.000 0.268 557 V C 1.022 176.970 176.094 -0.244 0.000 1.046 557 V CA 0.222 62.273 62.300 -0.414 0.000 0.970 557 V CB 0.817 32.259 31.823 -0.635 0.000 1.001 557 V HN 1.006 nan 8.190 nan 0.000 0.476 558 A N 4.264 126.882 122.820 -0.337 0.000 2.072 558 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 558 A C 1.000 178.589 177.584 0.008 0.000 1.156 558 A CA 0.930 52.888 52.037 -0.132 0.000 0.701 558 A CB 0.053 18.875 19.000 -0.296 0.000 0.816 558 A HN 1.113 nan 8.150 nan 0.000 0.458 559 S N -3.524 112.032 115.700 -0.241 0.000 2.578 559 S HA 0.450 4.919 4.470 -0.000 0.000 0.272 559 S C -2.960 171.387 174.600 -0.422 0.000 1.145 559 S CA -0.633 57.431 58.200 -0.226 0.000 0.835 559 S CB 0.917 64.085 63.200 -0.054 0.000 1.104 559 S HN -0.132 nan 8.310 nan 0.000 0.458 560 P HA 0.005 nan 4.420 nan 0.000 0.219 560 P C 0.258 177.582 177.300 0.040 0.000 1.146 560 P CA 1.203 64.211 63.100 -0.154 0.000 0.808 560 P CB -0.023 31.721 31.700 0.074 0.000 0.779 561 E N -1.718 118.492 120.200 0.017 0.000 2.335 561 E HA 0.204 4.554 4.350 -0.000 0.000 0.191 561 E C -0.500 176.148 176.600 0.081 0.000 1.077 561 E CA -0.049 56.395 56.400 0.075 0.000 1.010 561 E CB -0.479 29.251 29.700 0.050 0.000 1.141 561 E HN 0.035 nan 8.360 nan 0.000 0.452 562 C N 0.367 119.690 119.300 0.039 0.000 3.135 562 C HA 0.258 4.717 4.460 -0.000 0.000 0.395 562 C C -0.848 174.023 174.990 -0.199 0.000 1.068 562 C CA -1.035 57.969 59.018 -0.025 0.000 1.310 562 C CB -0.637 27.040 27.740 -0.106 0.000 1.683 562 C HN 0.228 nan 8.230 nan 0.000 0.512 563 V N 3.973 123.788 119.914 -0.165 0.000 2.837 563 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 563 V C -0.619 175.368 176.094 -0.178 0.000 1.059 563 V CA -0.319 61.803 62.300 -0.295 0.000 1.004 563 V CB 1.784 33.345 31.823 -0.436 0.000 1.045 563 V HN 0.781 nan 8.190 nan 0.000 0.465 564 K N 3.607 123.848 120.400 -0.266 0.000 2.507 564 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 564 K C -1.205 175.329 176.600 -0.110 0.000 0.943 564 K CA -0.884 55.283 56.287 -0.199 0.000 0.808 564 K CB 2.366 34.656 32.500 -0.351 0.000 1.142 564 K HN 0.696 nan 8.250 nan 0.000 0.426 565 L N 3.204 124.397 121.223 -0.050 0.000 2.540 565 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 565 L C 1.426 178.306 176.870 0.016 0.000 1.212 565 L CA 1.423 56.229 54.840 -0.057 0.000 0.893 565 L CB -0.084 41.916 42.059 -0.099 0.000 1.138 565 L HN 0.985 nan 8.230 nan 0.000 0.491 566 G N 4.374 113.198 108.800 0.041 0.000 3.562 566 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.296 566 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.296 566 G C 0.204 175.250 174.900 0.245 0.000 0.884 566 G CA 1.385 46.589 45.100 0.174 0.000 0.739 566 G HN 1.910 nan 8.290 nan 0.000 1.278 567 D N -3.699 116.922 120.400 0.369 0.000 4.147 567 D HA 0.225 4.864 4.640 -0.000 0.000 0.239 567 D C -0.490 175.950 176.300 0.232 0.000 1.075 567 D CA 1.391 55.511 54.000 0.200 0.000 1.089 567 D CB -1.535 39.350 40.800 0.142 0.000 0.799 567 D HN 2.164 nan 8.370 nan 0.000 0.371 568 F N 2.364 122.298 119.950 -0.026 0.000 2.537 568 F HA 0.422 4.949 4.527 -0.000 0.000 0.252 568 F C 0.835 176.535 175.800 -0.167 0.000 0.817 568 F CA 0.775 58.754 58.000 -0.036 0.000 0.991 568 F CB -0.438 38.569 39.000 0.012 0.000 1.381 568 F HN 1.282 nan 8.300 nan 0.000 0.721 569 G N 4.152 112.207 108.800 -1.242 0.000 2.258 569 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.233 569 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.233 569 G C 0.177 174.477 174.900 -0.999 0.000 1.006 569 G CA -0.199 44.277 45.100 -1.040 0.000 0.620 569 G HN 1.036 nan 8.290 nan 0.000 0.511 570 L N 1.689 122.398 121.223 -0.857 0.000 2.601 570 L HA 0.430 4.770 4.340 -0.000 0.000 0.277 570 L C 0.842 177.501 176.870 -0.352 0.000 1.219 570 L CA 1.157 55.699 54.840 -0.497 0.000 0.915 570 L CB 0.914 42.831 42.059 -0.237 0.000 1.160 570 L HN 0.447 nan 8.230 nan 0.000 0.494 571 S N 3.800 119.338 115.700 -0.270 0.000 2.643 571 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 571 S C -0.680 173.834 174.600 -0.144 0.000 1.166 571 S CA -0.277 57.794 58.200 -0.214 0.000 0.815 571 S CB 1.481 64.518 63.200 -0.273 0.000 1.139 571 S HN 0.848 nan 8.310 nan 0.000 0.472 586 R N 0.540 121.095 120.500 0.091 0.000 2.473 586 R HA 0.441 4.781 4.340 -0.000 0.000 0.315 586 R C -1.107 175.193 176.300 0.000 0.000 0.972 586 R CA 0.195 56.330 56.100 0.058 0.000 1.047 586 R CB -0.717 29.636 30.300 0.088 0.000 0.932 586 R HN 0.477 nan 8.270 nan 0.000 0.411 587 L N 7.930 129.175 121.223 0.037 0.000 2.406 587 L HA 0.364 4.703 4.340 -0.000 0.000 0.270 587 L C -1.881 175.046 176.870 0.096 0.000 0.982 587 L CA -2.040 52.834 54.840 0.056 0.000 0.843 587 L CB 2.332 44.437 42.059 0.077 0.000 1.225 587 L HN 0.585 nan 8.230 nan 0.000 0.412 588 P HA -0.016 nan 4.420 nan 0.000 0.232 588 P C 1.061 178.582 177.300 0.367 0.000 1.606 588 P CA -0.038 63.176 63.100 0.191 0.000 1.105 588 P CB -0.042 31.606 31.700 -0.087 0.000 1.919 589 I N 0.854 121.573 120.570 0.249 0.000 2.208 589 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 589 I C 2.067 178.271 176.117 0.145 0.000 1.097 589 I CA 1.549 62.923 61.300 0.122 0.000 1.363 589 I CB -1.190 36.825 38.000 0.024 0.000 1.051 589 I HN 0.133 nan 8.210 nan 0.000 0.413 590 K N -0.219 120.327 120.400 0.244 0.000 2.280 590 K HA -0.139 4.180 4.320 -0.000 0.000 0.202 590 K C 1.839 178.413 176.600 -0.043 0.000 1.047 590 K CA 1.039 57.290 56.287 -0.060 0.000 0.942 590 K CB -0.135 32.157 32.500 -0.346 0.000 0.739 590 K HN 0.422 nan 8.250 nan 0.000 0.457 591 W N -0.764 120.590 121.300 0.091 0.000 3.220 591 W HA 0.262 4.922 4.660 -0.000 0.000 0.328 591 W C -0.148 176.494 176.519 0.205 0.000 1.205 591 W CA -0.544 56.901 57.345 0.167 0.000 1.773 591 W CB 0.181 29.747 29.460 0.176 0.000 1.086 591 W HN -0.014 nan 8.180 nan 0.000 0.622 592 M N 1.266 121.016 119.600 0.251 0.000 2.209 592 M HA 0.093 4.573 4.480 -0.000 0.000 0.355 592 M C 0.991 176.948 176.300 -0.571 0.000 1.171 592 M CA -0.015 55.246 55.300 -0.065 0.000 1.069 592 M CB 1.465 33.986 32.600 -0.132 0.000 1.622 592 M HN -0.245 nan 8.290 nan 0.000 0.459 593 S N 3.505 118.597 115.700 -1.014 0.000 2.566 593 S HA 0.135 4.604 4.470 -0.000 0.000 0.280 593 S C -2.142 171.768 174.600 -1.149 0.000 1.343 593 S CA -0.950 56.165 58.200 -1.809 0.000 1.036 593 S CB 0.183 62.693 63.200 -1.149 0.000 0.866 593 S HN 0.487 nan 8.310 nan 0.000 0.526 594 P HA -0.151 nan 4.420 nan 0.000 0.213 594 P C 1.243 178.113 177.300 -0.716 0.000 1.170 594 P CA 1.704 64.371 63.100 -0.721 0.000 0.902 594 P CB -0.131 31.212 31.700 -0.596 0.000 0.789 595 E N -0.367 119.369 120.200 -0.773 0.000 2.108 595 E HA -0.217 4.133 4.350 -0.000 0.000 0.203 595 E C 2.110 178.290 176.600 -0.701 0.000 1.022 595 E CA 1.794 57.712 56.400 -0.803 0.000 0.823 595 E CB -1.564 27.844 29.700 -0.486 0.000 0.744 595 E HN 0.105 nan 8.360 nan 0.000 0.456 596 S N -0.488 114.812 115.700 -0.665 0.000 2.440 596 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 596 S C 1.714 175.920 174.600 -0.657 0.000 1.010 596 S CA 0.936 58.674 58.200 -0.771 0.000 0.972 596 S CB -0.184 62.485 63.200 -0.886 0.000 0.774 596 S HN 0.215 nan 8.310 nan 0.000 0.501 597 I N 0.529 120.768 120.570 -0.552 0.000 2.685 597 I HA -0.038 4.132 4.170 -0.000 0.000 0.251 597 I C 1.917 177.833 176.117 -0.336 0.000 1.102 597 I CA 0.551 61.617 61.300 -0.390 0.000 1.442 597 I CB -0.357 37.430 38.000 -0.355 0.000 1.194 597 I HN 0.238 nan 8.210 nan 0.000 0.448 598 N N 1.019 119.427 118.700 -0.487 0.000 2.069 598 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 598 N C 0.969 176.348 175.510 -0.218 0.000 1.031 598 N CA 1.534 54.295 53.050 -0.482 0.000 0.852 598 N CB -0.085 37.847 38.487 -0.925 0.000 1.018 598 N HN 0.277 nan 8.380 nan 0.000 0.423 599 F N -0.548 119.322 119.950 -0.134 0.000 2.654 599 F HA 0.431 4.958 4.527 -0.000 0.000 0.303 599 F C 0.519 176.261 175.800 -0.097 0.000 1.099 599 F CA -0.794 57.145 58.000 -0.102 0.000 1.270 599 F CB 0.358 39.304 39.000 -0.090 0.000 1.024 599 F HN -0.237 nan 8.300 nan 0.000 0.548 600 R N 2.001 122.472 120.500 -0.047 0.000 3.679 600 R HA -0.212 4.128 4.340 -0.000 0.000 0.268 600 R C -0.140 176.184 176.300 0.039 0.000 1.129 600 R CA 0.363 56.441 56.100 -0.036 0.000 0.747 600 R CB -1.057 29.317 30.300 0.123 0.000 1.116 600 R HN 0.419 nan 8.270 nan 0.000 0.488 601 R N 0.668 121.129 120.500 -0.065 0.000 2.242 601 R HA 0.089 4.428 4.340 -0.000 0.000 0.334 601 R C -0.554 175.667 176.300 -0.133 0.000 1.071 601 R CA 0.008 56.116 56.100 0.014 0.000 0.922 601 R CB 0.232 30.551 30.300 0.031 0.000 1.023 601 R HN -0.061 nan 8.270 nan 0.000 0.458 602 F N 2.495 122.432 119.950 -0.021 0.000 2.309 602 F HA 0.159 4.685 4.527 -0.000 0.000 0.366 602 F C 1.200 177.001 175.800 0.002 0.000 1.104 602 F CA -0.749 57.242 58.000 -0.016 0.000 1.179 602 F CB 0.443 39.433 39.000 -0.017 0.000 1.437 602 F HN 0.341 nan 8.300 nan 0.000 0.528 603 T N -2.563 112.072 114.554 0.136 0.000 2.852 603 T HA 0.177 4.526 4.350 -0.000 0.000 0.281 603 T C 1.404 176.182 174.700 0.131 0.000 0.993 603 T CA -0.449 61.716 62.100 0.108 0.000 0.933 603 T CB 0.900 69.802 68.868 0.057 0.000 1.187 603 T HN 0.347 nan 8.240 nan 0.000 0.559 604 T N 0.731 115.353 114.554 0.113 0.000 2.788 604 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 604 T C 2.232 176.992 174.700 0.100 0.000 1.044 604 T CA 1.286 63.478 62.100 0.153 0.000 1.139 604 T CB -0.893 68.048 68.868 0.122 0.000 0.867 604 T HN 0.736 nan 8.240 nan 0.000 0.454 605 A N 1.246 124.088 122.820 0.035 0.000 2.121 605 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 605 A C 2.424 180.045 177.584 0.061 0.000 1.154 605 A CA 1.800 53.837 52.037 0.000 0.000 0.679 605 A CB -0.411 18.580 19.000 -0.014 0.000 0.795 605 A HN 0.599 nan 8.150 nan 0.000 0.458 606 S N -0.790 114.956 115.700 0.077 0.000 2.475 606 S HA -0.026 4.443 4.470 -0.000 0.000 0.224 606 S C 1.258 175.994 174.600 0.226 0.000 1.042 606 S CA 0.577 58.806 58.200 0.048 0.000 0.935 606 S CB -0.329 62.790 63.200 -0.135 0.000 0.801 606 S HN 0.369 nan 8.310 nan 0.000 0.509 607 D N 1.954 122.520 120.400 0.278 0.000 2.220 607 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 607 D C 1.793 178.401 176.300 0.513 0.000 1.001 607 D CA 0.880 55.136 54.000 0.425 0.000 0.875 607 D CB -0.344 40.736 40.800 0.467 0.000 0.921 607 D HN 0.304 nan 8.370 nan 0.000 0.454 608 V N 0.093 120.155 119.914 0.246 0.000 2.535 608 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 608 V C 1.949 178.278 176.094 0.391 0.000 1.045 608 V CA 0.762 63.075 62.300 0.022 0.000 1.058 608 V CB -0.133 31.437 31.823 -0.422 0.000 0.689 608 V HN 0.378 nan 8.190 nan 0.000 0.461 609 W N 0.302 121.732 121.300 0.217 0.000 2.352 609 W HA -0.243 4.416 4.660 -0.000 0.000 0.322 609 W C 2.369 179.169 176.519 0.468 0.000 1.208 609 W CA 2.196 59.760 57.345 0.366 0.000 1.286 609 W CB -0.759 28.833 29.460 0.220 0.000 1.167 609 W HN 0.207 nan 8.180 nan 0.000 0.469 610 M N -0.023 120.125 119.600 0.914 0.000 2.128 610 M HA -0.325 4.155 4.480 -0.000 0.000 0.253 610 M C 2.348 179.030 176.300 0.637 0.000 1.079 610 M CA 2.768 58.503 55.300 0.724 0.000 1.082 610 M CB -0.941 32.001 32.600 0.571 0.000 1.335 610 M HN 0.114 nan 8.290 nan 0.000 0.401 611 F N 0.263 120.485 119.950 0.453 0.000 2.206 611 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 611 F C 2.105 178.106 175.800 0.336 0.000 1.090 611 F CA 1.328 59.554 58.000 0.378 0.000 1.323 611 F CB -0.562 38.711 39.000 0.455 0.000 1.028 611 F HN 0.094 nan 8.300 nan 0.000 0.492 612 A N 0.437 123.463 122.820 0.344 0.000 1.858 612 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 612 A C 2.258 180.049 177.584 0.344 0.000 1.190 612 A CA 1.999 54.088 52.037 0.087 0.000 0.617 612 A CB -1.483 17.446 19.000 -0.117 0.000 0.827 612 A HN 0.258 nan 8.150 nan 0.000 0.443 613 V N -0.766 119.482 119.914 0.557 0.000 2.527 613 V HA -0.342 3.778 4.120 -0.000 0.000 0.255 613 V C 2.601 178.917 176.094 0.370 0.000 1.081 613 V CA 1.957 64.474 62.300 0.362 0.000 1.092 613 V CB -1.281 30.622 31.823 0.134 0.000 0.673 613 V HN 0.836 nan 8.190 nan 0.000 0.470 614 C N -0.933 118.534 119.300 0.277 0.000 2.485 614 C HA 0.008 4.467 4.460 -0.000 0.000 0.277 614 C C 2.651 177.682 174.990 0.069 0.000 1.376 614 C CA 0.483 59.634 59.018 0.221 0.000 1.759 614 C CB -0.633 27.201 27.740 0.157 0.000 1.970 614 C HN 0.540 nan 8.230 nan 0.000 0.509 615 M N -0.934 118.610 119.600 -0.094 0.000 2.200 615 M HA -0.071 4.408 4.480 -0.000 0.000 0.265 615 M C 2.034 178.369 176.300 0.057 0.000 1.066 615 M CA 1.598 56.805 55.300 -0.154 0.000 1.127 615 M CB -0.749 31.683 32.600 -0.279 0.000 1.379 615 M HN 0.697 nan 8.290 nan 0.000 0.420 616 W N 1.760 123.059 121.300 -0.002 0.000 2.342 616 W HA -0.209 4.450 4.660 -0.001 0.000 0.297 616 W C 2.026 178.549 176.519 0.006 0.000 1.213 616 W CA 1.761 59.140 57.345 0.058 0.000 1.251 616 W CB -0.179 29.388 29.460 0.179 0.000 1.136 616 W HN 0.259 nan 8.180 nan 0.000 0.526 617 E N -0.372 119.940 120.200 0.188 0.000 2.072 617 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 617 E C 2.186 178.722 176.600 -0.107 0.000 0.982 617 E CA 1.523 57.962 56.400 0.065 0.000 0.803 617 E CB -0.345 29.499 29.700 0.240 0.000 0.755 617 E HN 0.290 nan 8.360 nan 0.000 0.453 618 I N 1.087 121.609 120.570 -0.081 0.000 2.163 618 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 618 I C 1.916 177.827 176.117 -0.343 0.000 1.081 618 I CA 0.902 62.134 61.300 -0.113 0.000 1.353 618 I CB -0.104 37.875 38.000 -0.036 0.000 1.054 618 I HN 0.139 nan 8.210 nan 0.000 0.407 619 L N -0.505 120.498 121.223 -0.365 0.000 2.610 619 L HA 0.019 4.358 4.340 -0.000 0.000 0.232 619 L C 1.343 177.853 176.870 -0.599 0.000 1.149 619 L CA 0.510 55.049 54.840 -0.502 0.000 0.872 619 L CB -0.697 41.178 42.059 -0.307 0.000 0.992 619 L HN 0.099 nan 8.230 nan 0.000 0.447 620 S N -0.418 114.929 115.700 -0.587 0.000 2.574 620 S HA 0.264 4.734 4.470 -0.000 0.000 0.242 620 S C 0.346 174.830 174.600 -0.194 0.000 0.982 620 S CA -0.579 57.316 58.200 -0.508 0.000 0.977 620 S CB -0.218 62.475 63.200 -0.845 0.000 0.814 620 S HN 0.379 nan 8.310 nan 0.000 0.464 621 F N 1.436 121.312 119.950 -0.123 0.000 3.004 621 F HA -0.269 4.258 4.527 -0.000 0.000 0.264 621 F C 1.337 177.116 175.800 -0.036 0.000 0.979 621 F CA 0.589 58.560 58.000 -0.048 0.000 0.896 621 F CB -1.980 36.989 39.000 -0.051 0.000 0.813 621 F HN 0.438 nan 8.300 nan 0.000 0.804 622 G N -1.062 107.774 108.800 0.060 0.000 2.141 622 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 622 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 622 G C 0.302 175.253 174.900 0.085 0.000 0.982 622 G CA -0.178 44.975 45.100 0.088 0.000 0.662 622 G HN 0.315 nan 8.290 nan 0.000 0.527 623 K N 0.595 121.007 120.400 0.021 0.000 2.447 623 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 623 K C 0.896 177.625 176.600 0.216 0.000 1.031 623 K CA -0.107 56.212 56.287 0.053 0.000 1.019 623 K CB 0.659 33.117 32.500 -0.069 0.000 0.918 623 K HN 0.403 nan 8.250 nan 0.000 0.476 624 Q N 5.708 125.655 119.800 0.245 0.000 2.275 624 Q HA -0.010 4.330 4.340 -0.000 0.000 0.293 624 Q C -2.077 174.106 176.000 0.305 0.000 1.129 624 Q CA -0.572 55.396 55.803 0.275 0.000 0.971 624 Q CB 0.281 29.177 28.738 0.263 0.000 1.098 624 Q HN 0.294 nan 8.270 nan 0.000 0.386 625 P HA -0.170 nan 4.420 nan 0.000 0.266 625 P C -0.550 176.469 177.300 -0.468 0.000 1.186 625 P CA 0.250 63.104 63.100 -0.410 0.000 0.767 625 P CB 0.269 31.466 31.700 -0.839 0.000 0.820 626 F N -0.286 119.229 119.950 -0.724 0.000 2.978 626 F HA -0.245 4.282 4.527 -0.001 0.000 0.248 626 F C 1.471 176.744 175.800 -0.879 0.000 0.994 626 F CA 0.683 57.878 58.000 -1.342 0.000 0.849 626 F CB -2.757 35.553 39.000 -1.150 0.000 0.737 626 F HN 0.285 nan 8.300 nan 0.000 0.800 627 F N -0.772 119.092 119.950 -0.143 0.000 2.192 627 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 627 F C 2.074 177.963 175.800 0.148 0.000 1.079 627 F CA 1.056 59.102 58.000 0.077 0.000 1.303 627 F CB -1.305 37.815 39.000 0.200 0.000 1.024 627 F HN 0.279 nan 8.300 nan 0.000 0.494 628 W N 1.397 122.371 121.300 -0.543 0.000 2.436 628 W HA 0.239 4.899 4.660 0.000 0.000 0.284 628 W C 0.118 176.591 176.519 -0.076 0.000 1.225 628 W CA -0.251 56.930 57.345 -0.274 0.000 1.271 628 W CB -0.943 28.264 29.460 -0.421 0.000 1.114 628 W HN -0.085 nan 8.180 nan 0.000 0.559 629 L N 2.739 123.661 121.223 -0.501 0.000 2.399 629 L HA 0.173 4.513 4.340 -0.000 0.000 0.266 629 L C 0.860 177.629 176.870 -0.169 0.000 1.114 629 L CA -0.741 53.926 54.840 -0.288 0.000 0.804 629 L CB 0.523 42.299 42.059 -0.473 0.000 1.146 629 L HN 0.044 nan 8.230 nan 0.000 0.451 630 E N 1.990 122.139 120.200 -0.086 0.000 2.232 630 E HA 0.214 4.564 4.350 -0.000 0.000 0.265 630 E C -0.080 176.463 176.600 -0.095 0.000 1.001 630 E CA -0.630 55.733 56.400 -0.062 0.000 0.870 630 E CB 0.522 30.221 29.700 -0.002 0.000 1.175 630 E HN 0.462 nan 8.360 nan 0.000 0.407 631 N N 1.546 120.205 118.700 -0.068 0.000 2.023 631 N HA -0.218 4.522 4.740 -0.000 0.000 0.200 631 N C 1.238 176.682 175.510 -0.109 0.000 1.048 631 N CA 1.459 54.456 53.050 -0.089 0.000 0.872 631 N CB -0.407 38.062 38.487 -0.031 0.000 1.070 631 N HN 0.456 nan 8.380 nan 0.000 0.441 632 K N 0.840 121.197 120.400 -0.071 0.000 2.265 632 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 632 K C 0.288 176.832 176.600 -0.092 0.000 1.036 632 K CA 2.086 58.332 56.287 -0.068 0.000 0.934 632 K CB -0.711 31.765 32.500 -0.041 0.000 0.765 632 K HN 0.578 nan 8.250 nan 0.000 0.485 633 D N -1.078 119.252 120.400 -0.117 0.000 2.623 633 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 633 D C 1.135 177.316 176.300 -0.200 0.000 1.294 633 D CA -0.174 53.750 54.000 -0.126 0.000 0.824 633 D CB 0.401 41.152 40.800 -0.081 0.000 1.070 633 D HN -0.183 nan 8.370 nan 0.000 0.487 634 V N 0.361 120.114 119.914 -0.269 0.000 2.261 634 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 634 V C 2.078 177.973 176.094 -0.331 0.000 1.047 634 V CA 1.375 63.423 62.300 -0.421 0.000 1.015 634 V CB -0.407 31.135 31.823 -0.470 0.000 0.642 634 V HN 0.231 nan 8.190 nan 0.000 0.446 635 I N 1.864 122.294 120.570 -0.234 0.000 2.163 635 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 635 I C 2.686 178.723 176.117 -0.133 0.000 1.085 635 I CA 1.921 63.116 61.300 -0.176 0.000 1.347 635 I CB -1.701 36.211 38.000 -0.148 0.000 1.044 635 I HN 0.267 nan 8.210 nan 0.000 0.408 636 G N 0.952 109.678 108.800 -0.124 0.000 2.574 636 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 636 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 636 G C 1.760 176.605 174.900 -0.091 0.000 1.173 636 G CA 1.610 46.653 45.100 -0.095 0.000 0.772 636 G HN 0.322 nan 8.290 nan 0.000 0.585 637 V N 1.325 121.165 119.914 -0.122 0.000 2.233 637 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 637 V C 2.936 179.002 176.094 -0.047 0.000 1.050 637 V CA 2.102 64.348 62.300 -0.091 0.000 1.010 637 V CB -0.650 31.058 31.823 -0.191 0.000 0.637 637 V HN 0.419 nan 8.190 nan 0.000 0.444 638 L N 0.119 121.305 121.223 -0.061 0.000 2.265 638 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 638 L C 2.528 179.410 176.870 0.021 0.000 1.117 638 L CA 1.419 56.298 54.840 0.065 0.000 0.782 638 L CB -1.004 41.149 42.059 0.156 0.000 0.914 638 L HN 0.444 nan 8.230 nan 0.000 0.441 639 E N 1.361 121.514 120.200 -0.078 0.000 2.006 639 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 639 E C 1.873 178.378 176.600 -0.158 0.000 0.993 639 E CA 1.140 57.419 56.400 -0.201 0.000 0.808 639 E CB -0.441 29.157 29.700 -0.170 0.000 0.764 639 E HN 0.554 nan 8.360 nan 0.000 0.449 640 K N 0.245 120.595 120.400 -0.084 0.000 2.286 640 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 640 K C 1.223 177.808 176.600 -0.026 0.000 1.045 640 K CA 1.093 57.350 56.287 -0.050 0.000 0.935 640 K CB -0.119 32.367 32.500 -0.023 0.000 0.737 640 K HN 0.411 nan 8.250 nan 0.000 0.460 641 G N 1.934 110.729 108.800 -0.009 0.000 2.157 641 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.118 641 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.118 641 G C -1.042 173.910 174.900 0.086 0.000 1.032 641 G CA -0.555 44.566 45.100 0.035 0.000 0.697 641 G HN 0.158 nan 8.290 nan 0.000 0.495 642 D N 0.889 121.345 120.400 0.093 0.000 2.295 642 D HA 0.527 5.167 4.640 -0.000 0.000 0.248 642 D C 0.728 177.137 176.300 0.182 0.000 1.154 642 D CA -0.024 54.057 54.000 0.135 0.000 0.857 642 D CB 0.960 41.843 40.800 0.139 0.000 1.117 642 D HN 0.087 nan 8.370 nan 0.000 0.468 643 R N 1.510 122.121 120.500 0.185 0.000 2.720 643 R HA 0.466 4.806 4.340 -0.000 0.000 0.272 643 R C 0.030 176.381 176.300 0.085 0.000 0.991 643 R CA -0.967 55.230 56.100 0.162 0.000 1.010 643 R CB 0.817 31.279 30.300 0.269 0.000 1.141 643 R HN 0.390 nan 8.270 nan 0.000 0.494 644 L N 3.583 124.674 121.223 -0.220 0.000 2.499 644 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 644 L C -1.670 175.272 176.870 0.121 0.000 1.195 644 L CA -1.363 53.192 54.840 -0.474 0.000 0.882 644 L CB -0.064 41.189 42.059 -1.343 0.000 1.133 644 L HN 0.166 nan 8.230 nan 0.000 0.483 645 P HA -0.160 nan 4.420 nan 0.000 0.262 645 P C -0.313 177.153 177.300 0.276 0.000 1.151 645 P CA 0.528 63.782 63.100 0.257 0.000 0.757 645 P CB 0.271 32.166 31.700 0.325 0.000 0.754 646 K N 5.276 125.539 120.400 -0.228 0.000 2.489 646 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 646 K C -2.139 174.352 176.600 -0.182 0.000 1.000 646 K CA -1.096 54.803 56.287 -0.646 0.000 1.012 646 K CB -0.156 31.724 32.500 -1.035 0.000 0.903 646 K HN 0.269 nan 8.250 nan 0.000 0.485 647 P HA 0.140 nan 4.420 nan 0.000 0.285 647 P C -0.484 176.730 177.300 -0.143 0.000 1.259 647 P CA -0.419 62.567 63.100 -0.190 0.000 0.794 647 P CB 0.978 32.492 31.700 -0.310 0.000 0.940 648 D N 1.541 121.882 120.400 -0.098 0.000 2.103 648 D HA -0.141 4.499 4.640 -0.000 0.000 0.190 648 D C 1.633 177.910 176.300 -0.038 0.000 0.997 648 D CA 1.445 55.414 54.000 -0.051 0.000 0.833 648 D CB -0.281 40.515 40.800 -0.006 0.000 0.961 648 D HN 0.285 nan 8.370 nan 0.000 0.447 649 L N 0.214 121.421 121.223 -0.027 0.000 2.622 649 L HA 0.004 4.343 4.340 -0.000 0.000 0.233 649 L C 0.686 177.523 176.870 -0.055 0.000 1.156 649 L CA 0.311 55.139 54.840 -0.020 0.000 0.866 649 L CB -0.885 41.176 42.059 0.003 0.000 0.980 649 L HN 0.174 nan 8.230 nan 0.000 0.448 650 C N 1.586 120.844 119.300 -0.071 0.000 2.264 650 C HA 0.475 4.935 4.460 -0.000 0.000 0.324 650 C C -1.742 173.234 174.990 -0.024 0.000 1.267 650 C CA -1.784 57.203 59.018 -0.051 0.000 1.618 650 C CB 0.835 28.547 27.740 -0.047 0.000 2.278 650 C HN 0.090 nan 8.230 nan 0.000 0.499 651 P HA -0.072 nan 4.420 nan 0.000 0.277 651 P C -2.082 175.242 177.300 0.042 0.000 1.237 651 P CA -0.068 63.041 63.100 0.013 0.000 0.819 651 P CB 0.063 31.774 31.700 0.018 0.000 0.841 652 P HA -0.112 nan 4.420 nan 0.000 0.215 652 P C 1.247 178.594 177.300 0.077 0.000 1.157 652 P CA 1.086 64.231 63.100 0.075 0.000 0.856 652 P CB -0.237 31.491 31.700 0.046 0.000 0.786 653 V N -0.718 119.220 119.914 0.041 0.000 2.221 653 V HA -0.224 3.896 4.120 -0.000 0.000 0.242 653 V C 2.319 178.418 176.094 0.008 0.000 1.041 653 V CA 1.334 63.645 62.300 0.019 0.000 0.995 653 V CB -1.895 29.934 31.823 0.010 0.000 0.635 653 V HN -0.041 nan 8.190 nan 0.000 0.448 654 L N -0.214 121.019 121.223 0.017 0.000 2.077 654 L HA -0.324 4.016 4.340 -0.000 0.000 0.231 654 L C 2.412 179.295 176.870 0.022 0.000 1.100 654 L CA 2.709 57.558 54.840 0.015 0.000 0.819 654 L CB -1.276 40.799 42.059 0.026 0.000 0.913 654 L HN 0.552 nan 8.230 nan 0.000 0.446 655 Y N -0.691 119.567 120.300 -0.070 0.000 2.569 655 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 655 Y C 2.209 178.029 175.900 -0.134 0.000 1.144 655 Y CA 1.827 59.872 58.100 -0.091 0.000 1.321 655 Y CB -0.351 38.088 38.460 -0.036 0.000 0.982 655 Y HN 0.274 nan 8.280 nan 0.000 0.558 656 T N -0.731 113.716 114.554 -0.178 0.000 3.033 656 T HA -0.012 4.338 4.350 -0.000 0.000 0.248 656 T C 1.681 176.213 174.700 -0.280 0.000 1.040 656 T CA 0.489 62.432 62.100 -0.261 0.000 1.133 656 T CB -0.213 68.595 68.868 -0.100 0.000 0.895 656 T HN 0.164 nan 8.240 nan 0.000 0.465 657 L N 1.051 122.157 121.223 -0.195 0.000 2.189 657 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 657 L C 2.174 178.859 176.870 -0.309 0.000 1.097 657 L CA 1.608 56.338 54.840 -0.183 0.000 0.764 657 L CB -0.413 41.589 42.059 -0.095 0.000 0.900 657 L HN 0.298 nan 8.230 nan 0.000 0.436 658 M N -2.804 116.505 119.600 -0.485 0.000 2.476 658 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 658 M C 1.920 177.515 176.300 -1.176 0.000 1.111 658 M CA 0.847 55.639 55.300 -0.847 0.000 1.127 658 M CB 0.040 32.041 32.600 -0.998 0.000 1.376 658 M HN 0.062 nan 8.290 nan 0.000 0.465 659 T N 0.131 114.180 114.554 -0.842 0.000 2.985 659 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 659 T C 1.814 176.270 174.700 -0.407 0.000 1.076 659 T CA 0.862 62.543 62.100 -0.698 0.000 1.135 659 T CB 0.083 68.571 68.868 -0.632 0.000 0.890 659 T HN 0.336 nan 8.240 nan 0.000 0.480 660 R N 0.414 120.711 120.500 -0.339 0.000 2.066 660 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 660 R C 2.637 178.843 176.300 -0.156 0.000 1.131 660 R CA 1.334 57.321 56.100 -0.188 0.000 0.955 660 R CB -0.990 29.221 30.300 -0.147 0.000 0.851 660 R HN 0.377 nan 8.270 nan 0.000 0.432 661 C N -0.115 119.030 119.300 -0.257 0.000 2.397 661 C HA -0.119 4.340 4.460 -0.000 0.000 0.286 661 C C 1.555 176.505 174.990 -0.066 0.000 1.308 661 C CA 0.284 59.189 59.018 -0.188 0.000 1.805 661 C CB -1.012 26.571 27.740 -0.261 0.000 1.952 661 C HN 0.603 nan 8.230 nan 0.000 0.518 662 W N -0.025 121.100 121.300 -0.292 0.000 3.132 662 W HA 0.284 4.944 4.660 -0.001 0.000 0.364 662 W C 0.362 176.893 176.519 0.020 0.000 1.129 662 W CA -1.193 55.852 57.345 -0.499 0.000 1.815 662 W CB -1.185 27.684 29.460 -0.986 0.000 1.099 662 W HN 0.276 nan 8.180 nan 0.000 0.605 663 D N 1.181 121.705 120.400 0.207 0.000 2.793 663 D HA -0.215 4.425 4.640 -0.000 0.000 0.230 663 D C 1.057 177.552 176.300 0.325 0.000 1.139 663 D CA 1.018 55.151 54.000 0.220 0.000 0.838 663 D CB 0.623 41.492 40.800 0.115 0.000 1.149 663 D HN 0.109 nan 8.370 nan 0.000 0.526 664 Y N 2.878 123.321 120.300 0.238 0.000 2.139 664 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 664 Y C 1.113 177.070 175.900 0.096 0.000 1.179 664 Y CA 1.429 59.639 58.100 0.183 0.000 1.161 664 Y CB 0.063 38.588 38.460 0.108 0.000 0.970 664 Y HN 0.341 nan 8.280 nan 0.000 0.511 665 D N 0.425 120.911 120.400 0.143 0.000 2.342 665 D HA 0.043 4.683 4.640 -0.000 0.000 0.260 665 D C -1.828 174.484 176.300 0.019 0.000 1.278 665 D CA -1.825 52.213 54.000 0.064 0.000 0.910 665 D CB 1.089 41.950 40.800 0.101 0.000 1.079 665 D HN 0.114 nan 8.370 nan 0.000 0.496 666 P HA -0.205 nan 4.420 nan 0.000 0.218 666 P C 1.162 178.463 177.300 0.001 0.000 1.150 666 P CA 1.393 64.481 63.100 -0.020 0.000 0.841 666 P CB 0.171 31.844 31.700 -0.046 0.000 0.784 667 S N -2.199 113.504 115.700 0.006 0.000 2.489 667 S HA -0.056 4.413 4.470 -0.000 0.000 0.228 667 S C 1.350 175.953 174.600 0.004 0.000 0.995 667 S CA 0.739 58.941 58.200 0.003 0.000 0.934 667 S CB -0.705 62.500 63.200 0.008 0.000 0.771 667 S HN 0.151 nan 8.310 nan 0.000 0.522 668 D N 1.448 121.858 120.400 0.017 0.000 2.348 668 D HA 0.065 4.704 4.640 -0.000 0.000 0.211 668 D C 0.471 176.767 176.300 -0.006 0.000 0.998 668 D CA 0.139 54.145 54.000 0.010 0.000 0.873 668 D CB -0.100 40.714 40.800 0.024 0.000 0.925 668 D HN 0.439 nan 8.370 nan 0.000 0.524 669 R N 1.992 122.491 120.500 -0.001 0.000 2.585 669 R HA 0.130 4.469 4.340 -0.000 0.000 0.275 669 R C -2.274 173.984 176.300 -0.070 0.000 1.018 669 R CA -1.034 55.051 56.100 -0.024 0.000 1.072 669 R CB -0.264 30.034 30.300 -0.003 0.000 0.953 669 R HN -0.024 nan 8.270 nan 0.000 0.419 670 P HA 0.037 nan 4.420 nan 0.000 0.268 670 P C -0.268 176.916 177.300 -0.193 0.000 1.205 670 P CA 0.008 63.038 63.100 -0.116 0.000 0.771 670 P CB 0.547 32.183 31.700 -0.106 0.000 0.858 671 R N 1.811 122.211 120.500 -0.166 0.000 2.774 671 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 671 R C 1.254 177.418 176.300 -0.225 0.000 1.068 671 R CA -0.124 55.852 56.100 -0.207 0.000 1.180 671 R CB -0.292 29.958 30.300 -0.084 0.000 1.077 671 R HN 0.411 nan 8.270 nan 0.000 0.513 672 F N 1.110 121.017 119.950 -0.071 0.000 2.010 672 F HA -0.271 4.256 4.527 -0.001 0.000 0.296 672 F C 2.737 178.483 175.800 -0.090 0.000 1.146 672 F CA 2.342 60.270 58.000 -0.120 0.000 1.181 672 F CB -1.276 37.637 39.000 -0.144 0.000 0.965 672 F HN 0.628 nan 8.300 nan 0.000 0.480 673 T N -1.526 113.098 114.554 0.116 0.000 2.653 673 T HA -0.388 3.961 4.350 -0.000 0.000 0.267 673 T C 1.820 176.541 174.700 0.034 0.000 1.037 673 T CA 1.838 63.975 62.100 0.062 0.000 1.159 673 T CB -1.036 67.861 68.868 0.047 0.000 0.859 673 T HN 0.426 nan 8.240 nan 0.000 0.449 674 E N 0.685 120.891 120.200 0.009 0.000 2.147 674 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 674 E C 2.154 178.756 176.600 0.005 0.000 1.005 674 E CA 1.281 57.678 56.400 -0.004 0.000 0.810 674 E CB -0.249 29.433 29.700 -0.030 0.000 0.736 674 E HN 0.590 nan 8.360 nan 0.000 0.460 675 L N -0.321 120.907 121.223 0.009 0.000 2.209 675 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 675 L C 2.315 179.219 176.870 0.057 0.000 1.094 675 L CA 0.139 55.000 54.840 0.036 0.000 0.790 675 L CB -0.009 42.068 42.059 0.030 0.000 0.932 675 L HN 0.067 nan 8.230 nan 0.000 0.447 676 V N -0.337 119.606 119.914 0.048 0.000 2.223 676 V HA -0.380 3.740 4.120 -0.000 0.000 0.244 676 V C 2.670 178.789 176.094 0.041 0.000 1.045 676 V CA 2.088 64.411 62.300 0.038 0.000 1.000 676 V CB -0.739 31.104 31.823 0.032 0.000 0.635 676 V HN 0.721 nan 8.190 nan 0.000 0.445 677 C N -0.047 119.275 119.300 0.036 0.000 2.422 677 C HA -0.122 4.338 4.460 -0.000 0.000 0.279 677 C C 3.149 178.162 174.990 0.038 0.000 1.305 677 C CA 1.532 60.570 59.018 0.034 0.000 1.757 677 C CB -0.960 26.796 27.740 0.027 0.000 1.962 677 C HN 0.642 nan 8.230 nan 0.000 0.499 678 S N -1.010 114.712 115.700 0.036 0.000 2.478 678 S HA 0.144 4.613 4.470 -0.000 0.000 0.222 678 S C 1.791 176.423 174.600 0.052 0.000 1.008 678 S CA 0.751 58.972 58.200 0.035 0.000 0.928 678 S CB -0.385 62.829 63.200 0.023 0.000 0.781 678 S HN 0.747 nan 8.310 nan 0.000 0.518 679 L N 1.463 122.726 121.223 0.067 0.000 2.298 679 L HA 0.126 4.465 4.340 -0.000 0.000 0.209 679 L C 2.474 179.408 176.870 0.107 0.000 1.084 679 L CA 1.169 56.060 54.840 0.087 0.000 0.816 679 L CB -0.294 41.827 42.059 0.103 0.000 0.967 679 L HN 0.536 nan 8.230 nan 0.000 0.460 680 S N -1.537 114.219 115.700 0.092 0.000 2.603 680 S HA -0.123 4.346 4.470 -0.000 0.000 0.229 680 S C 1.110 175.794 174.600 0.141 0.000 0.972 680 S CA 0.769 59.048 58.200 0.133 0.000 0.935 680 S CB -0.129 63.123 63.200 0.087 0.000 0.769 680 S HN 0.337 nan 8.310 nan 0.000 0.536 681 D N 1.860 122.316 120.400 0.093 0.000 2.128 681 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 681 D C 1.764 178.106 176.300 0.071 0.000 0.983 681 D CA 1.133 55.170 54.000 0.063 0.000 0.889 681 D CB -0.687 40.136 40.800 0.039 0.000 1.018 681 D HN 0.162 nan 8.370 nan 0.000 0.448 682 V N 0.720 120.676 119.914 0.071 0.000 3.171 682 V HA -0.239 3.881 4.120 -0.000 0.000 0.273 682 V C 1.360 177.517 176.094 0.105 0.000 1.187 682 V CA 1.523 63.863 62.300 0.066 0.000 1.191 682 V CB -0.973 30.889 31.823 0.065 0.000 0.808 682 V HN 0.336 nan 8.190 nan 0.000 0.549 683 Y N -0.488 119.807 120.300 -0.009 0.000 2.652 683 Y HA 0.166 4.715 4.550 -0.001 0.000 0.275 683 Y C 2.198 178.090 175.900 -0.014 0.000 1.133 683 Y CA 0.704 58.794 58.100 -0.016 0.000 1.246 683 Y CB 0.172 38.621 38.460 -0.018 0.000 1.334 683 Y HN 0.157 nan 8.280 nan 0.000 0.493 684 Q N 0.632 120.305 119.800 -0.212 0.000 2.437 684 Q HA 0.019 4.359 4.340 -0.000 0.000 0.210 684 Q C 1.056 176.948 176.000 -0.180 0.000 0.972 684 Q CA 1.267 56.914 55.803 -0.260 0.000 0.903 684 Q CB -0.083 28.607 28.738 -0.080 0.000 0.967 684 Q HN 0.570 nan 8.270 nan 0.000 0.486 685 M N -0.421 119.109 119.600 -0.117 0.000 2.571 685 M HA 0.090 4.570 4.480 -0.000 0.000 0.235 685 M C 0.431 176.669 176.300 -0.103 0.000 1.216 685 M CA 0.337 55.587 55.300 -0.083 0.000 0.979 685 M CB 0.585 33.163 32.600 -0.037 0.000 1.616 685 M HN 0.058 nan 8.290 nan 0.000 0.469 686 E N 0.601 120.689 120.200 -0.186 0.000 2.502 686 E HA 0.018 4.367 4.350 -0.000 0.000 0.206 686 E C 1.548 178.033 176.600 -0.191 0.000 0.821 686 E CA 0.351 56.656 56.400 -0.158 0.000 1.354 686 E CB 0.314 29.953 29.700 -0.103 0.000 1.336 686 E HN 0.518 nan 8.360 nan 0.000 0.675 687 K N 1.282 121.489 120.400 -0.321 0.000 2.280 687 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 687 K C 0.923 177.435 176.600 -0.147 0.000 1.047 687 K CA 1.264 57.404 56.287 -0.244 0.000 0.942 687 K CB 0.132 32.437 32.500 -0.324 0.000 0.739 687 K HN -0.154 nan 8.250 nan 0.000 0.457 688 D N 2.292 122.610 120.400 -0.136 0.000 2.087 688 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 688 D C 1.813 178.074 176.300 -0.066 0.000 0.982 688 D CA 1.491 55.440 54.000 -0.085 0.000 0.900 688 D CB -0.515 40.242 40.800 -0.073 0.000 1.072 688 D HN 0.349 nan 8.370 nan 0.000 0.459 689 I N -0.221 120.314 120.570 -0.059 0.000 2.992 689 I HA -0.189 3.981 4.170 -0.000 0.000 0.277 689 I C 0.186 176.280 176.117 -0.039 0.000 1.277 689 I CA 0.615 61.890 61.300 -0.042 0.000 1.429 689 I CB -0.179 37.800 38.000 -0.035 0.000 1.104 689 I HN -0.105 nan 8.210 nan 0.000 0.498 690 A N 1.646 124.436 122.820 -0.049 0.000 2.316 690 A HA 0.557 4.877 4.320 -0.000 0.000 0.311 690 A C 0.229 177.793 177.584 -0.034 0.000 1.339 690 A CA -0.660 51.353 52.037 -0.040 0.000 0.960 690 A CB 0.115 19.086 19.000 -0.047 0.000 1.152 690 A HN 0.383 nan 8.150 nan 0.000 0.547 691 M N 0.000 119.585 119.600 -0.024 0.000 2.572 691 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 691 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 691 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 691 M HN 0.000 nan 8.290 nan 0.000 0.411