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 2pze_1_A DATA FIRST_RESID 386 DATA SEQUENCE SLTTTEVVME NVTAFWEEGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGTPVLKDIN FKIERGQLLA VAGSTGAGKT SLLMMIMGEL EPSEGKIKHS DATA SEQUENCE GRISFCSQFS WIMPGTIKEN IIFGVSYDEY RYRSVIKACQ LEEDISKFAE DATA SEQUENCE KDNIVLGEGG ITLSGGQRAR ISLARAVYKD ADLYLLDSPF GYLDVLTEKE DATA SEQUENCE IFESCVCKLM ANKTRILVTS KMEHLKKADK ILILHEGSSY FYGTFSELQN DATA SEQUENCE LXXDFSSKLM 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 386 S HA 0.000 nan 4.470 nan 0.000 0.327 386 S C 0.000 174.606 174.600 0.010 0.000 1.055 386 S CA 0.000 58.206 58.200 0.010 0.000 1.107 386 S CB 0.000 63.204 63.200 0.007 0.000 0.593 387 L N 2.550 123.780 121.223 0.011 0.000 2.275 387 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 387 L C 0.443 177.322 176.870 0.016 0.000 1.046 387 L CA -0.250 54.597 54.840 0.012 0.000 0.805 387 L CB 1.663 43.729 42.059 0.012 0.000 1.193 387 L HN 0.356 nan 8.230 nan 0.000 0.426 388 T N 0.939 115.503 114.554 0.016 0.000 2.845 388 T HA 0.508 4.857 4.350 -0.000 0.000 0.288 388 T C 0.693 175.408 174.700 0.025 0.000 0.980 388 T CA 0.247 62.360 62.100 0.021 0.000 1.071 388 T CB 1.382 70.261 68.868 0.019 0.000 0.941 388 T HN 0.840 nan 8.240 nan 0.000 0.487 389 T N 2.449 117.024 114.554 0.034 0.000 3.085 389 T HA 0.322 4.672 4.350 -0.000 0.000 0.264 389 T C 0.821 175.553 174.700 0.053 0.000 1.019 389 T CA -0.173 61.952 62.100 0.041 0.000 0.910 389 T CB -0.090 68.804 68.868 0.044 0.000 1.059 389 T HN 0.647 nan 8.240 nan 0.000 0.542 390 T N 2.391 116.976 114.554 0.051 0.000 2.867 390 T HA 0.154 4.503 4.350 -0.000 0.000 0.297 390 T C 0.732 175.477 174.700 0.074 0.000 0.989 390 T CA -0.126 62.013 62.100 0.065 0.000 1.159 390 T CB 1.088 69.985 68.868 0.049 0.000 0.928 390 T HN 0.228 nan 8.240 nan 0.000 0.538 391 E N 1.818 122.084 120.200 0.110 0.000 2.244 391 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 391 E C 0.229 176.966 176.600 0.229 0.000 0.939 391 E CA 0.479 56.974 56.400 0.157 0.000 0.884 391 E CB 0.663 30.472 29.700 0.182 0.000 0.850 391 E HN 0.396 nan 8.360 nan 0.000 0.481 392 V N 1.370 121.389 119.914 0.175 0.000 2.638 392 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 392 V C -0.480 175.613 176.094 -0.000 0.000 1.052 392 V CA -0.799 61.580 62.300 0.132 0.000 0.885 392 V CB 2.383 34.300 31.823 0.155 0.000 0.999 392 V HN -0.224 nan 8.190 nan 0.000 0.424 393 V N 5.242 125.087 119.914 -0.116 0.000 2.709 393 V HA 0.573 4.693 4.120 -0.000 0.000 0.308 393 V C -0.350 175.491 176.094 -0.421 0.000 1.062 393 V CA -0.502 61.642 62.300 -0.259 0.000 0.901 393 V CB 2.108 33.849 31.823 -0.136 0.000 1.003 393 V HN 0.816 nan 8.190 nan 0.000 0.425 394 M N 3.429 122.609 119.600 -0.700 0.000 2.243 394 M HA 0.648 5.128 4.480 -0.000 0.000 0.324 394 M C -0.179 175.899 176.300 -0.369 0.000 1.031 394 M CA -0.375 54.585 55.300 -0.567 0.000 0.949 394 M CB 1.942 34.069 32.600 -0.788 0.000 1.615 394 M HN 0.867 nan 8.290 nan 0.000 0.430 395 E N 2.254 122.319 120.200 -0.225 0.000 2.216 395 E HA 0.305 4.655 4.350 -0.000 0.000 0.260 395 E C -0.023 176.510 176.600 -0.111 0.000 0.880 395 E CA -0.707 55.604 56.400 -0.148 0.000 0.765 395 E CB 1.260 30.895 29.700 -0.108 0.000 1.174 395 E HN 0.964 nan 8.360 nan 0.000 0.417 396 N N 1.061 119.705 118.700 -0.093 0.000 2.727 396 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 396 N C -0.488 174.982 175.510 -0.067 0.000 1.048 396 N CA 0.397 53.407 53.050 -0.066 0.000 0.714 396 N CB -0.770 37.689 38.487 -0.047 0.000 0.959 396 N HN 0.428 nan 8.380 nan 0.000 0.544 397 V N 1.456 121.319 119.914 -0.086 0.000 2.461 397 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 397 V C 0.710 176.752 176.094 -0.086 0.000 1.047 397 V CA 0.291 62.539 62.300 -0.088 0.000 0.955 397 V CB 1.551 33.309 31.823 -0.109 0.000 0.988 397 V HN 0.179 nan 8.190 nan 0.000 0.471 398 T N 4.254 118.757 114.554 -0.084 0.000 2.861 398 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 398 T C -0.358 174.259 174.700 -0.139 0.000 1.003 398 T CA -0.327 61.698 62.100 -0.125 0.000 0.977 398 T CB 1.806 70.626 68.868 -0.080 0.000 0.996 398 T HN 0.958 nan 8.240 nan 0.000 0.448 399 A N 2.338 124.991 122.820 -0.278 0.000 2.572 399 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 399 A C -1.903 175.410 177.584 -0.453 0.000 1.072 399 A CA -0.722 51.165 52.037 -0.249 0.000 0.691 399 A CB 1.181 20.007 19.000 -0.290 0.000 1.291 399 A HN 0.655 nan 8.150 nan 0.000 0.404 400 F N -0.249 119.588 119.950 -0.188 0.000 2.520 400 F HA 0.477 5.004 4.527 -0.000 0.000 0.322 400 F C 0.444 176.160 175.800 -0.140 0.000 1.103 400 F CA -0.211 57.721 58.000 -0.114 0.000 0.926 400 F CB 1.858 40.838 39.000 -0.033 0.000 1.154 400 F HN 0.841 nan 8.300 nan 0.000 0.453 401 W N 0.608 121.998 121.300 0.150 0.000 2.494 401 W HA 0.141 4.801 4.660 0.000 0.000 0.286 401 W C 1.082 177.664 176.519 0.106 0.000 1.218 401 W CA 0.920 58.322 57.345 0.095 0.000 1.313 401 W CB 0.215 29.707 29.460 0.053 0.000 1.105 401 W HN 0.576 nan 8.180 nan 0.000 0.561 402 E N 1.303 121.728 120.200 0.375 0.000 2.267 402 E HA 0.441 4.790 4.350 -0.000 0.000 0.241 402 E C -0.293 176.415 176.600 0.181 0.000 0.950 402 E CA 0.097 56.636 56.400 0.233 0.000 0.776 402 E CB -0.366 29.448 29.700 0.190 0.000 1.207 402 E HN 0.258 nan 8.360 nan 0.000 0.436 403 E N 0.898 121.146 120.200 0.080 0.000 1.943 403 E HA 0.465 4.815 4.350 -0.000 0.000 0.254 403 E C 0.794 177.253 176.600 -0.235 0.000 1.239 403 E CA 0.423 56.746 56.400 -0.128 0.000 1.027 403 E CB -0.598 29.043 29.700 -0.098 0.000 1.087 403 E HN 1.780 nan 8.360 nan 0.000 0.437 438 T N 2.995 117.702 114.554 0.256 0.000 2.882 438 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 438 T C -2.328 172.386 174.700 0.023 0.000 0.992 438 T CA -1.391 60.816 62.100 0.179 0.000 1.076 438 T CB 1.375 70.286 68.868 0.071 0.000 0.961 438 T HN 0.347 nan 8.240 nan 0.000 0.490 439 P HA 0.097 nan 4.420 nan 0.000 0.271 439 P C 0.807 177.880 177.300 -0.378 0.000 1.218 439 P CA -0.284 62.251 63.100 -0.941 0.000 0.780 439 P CB 0.995 32.101 31.700 -0.990 0.000 0.901 440 V N 2.952 122.674 119.914 -0.319 0.000 2.788 440 V HA 0.049 4.169 4.120 -0.000 0.000 0.251 440 V C 0.723 176.734 176.094 -0.138 0.000 1.068 440 V CA 1.260 63.489 62.300 -0.118 0.000 1.090 440 V CB -0.341 31.483 31.823 0.002 0.000 0.710 440 V HN 0.334 nan 8.190 nan 0.000 0.467 441 L N 0.500 121.586 121.223 -0.228 0.000 2.431 441 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 441 L C -0.935 175.819 176.870 -0.193 0.000 0.978 441 L CA -0.428 54.317 54.840 -0.159 0.000 0.822 441 L CB 2.159 44.136 42.059 -0.136 0.000 1.310 441 L HN -0.158 nan 8.230 nan 0.000 0.409 442 K N 1.681 122.008 120.400 -0.123 0.000 2.471 442 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 442 K C -0.887 175.678 176.600 -0.059 0.000 0.938 442 K CA -0.480 55.740 56.287 -0.111 0.000 0.796 442 K CB 1.402 33.842 32.500 -0.100 0.000 1.161 442 K HN 0.787 nan 8.250 nan 0.000 0.425 443 D N 1.979 122.345 120.400 -0.056 0.000 2.689 443 D HA -0.167 4.473 4.640 -0.000 0.000 0.237 443 D C 0.035 176.313 176.300 -0.035 0.000 1.148 443 D CA 0.843 54.819 54.000 -0.039 0.000 0.656 443 D CB -0.876 39.910 40.800 -0.023 0.000 1.050 443 D HN 0.450 nan 8.370 nan 0.000 0.426 444 I N 1.145 121.689 120.570 -0.044 0.000 2.441 444 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 444 I C 0.812 176.880 176.117 -0.083 0.000 1.049 444 I CA 0.106 61.389 61.300 -0.028 0.000 1.381 444 I CB 0.750 38.756 38.000 0.010 0.000 1.409 444 I HN -0.036 nan 8.210 nan 0.000 0.523 445 N N 7.879 126.520 118.700 -0.099 0.000 2.430 445 N HA 0.587 5.327 4.740 -0.000 0.000 0.290 445 N C -1.036 174.274 175.510 -0.333 0.000 1.063 445 N CA -0.280 52.651 53.050 -0.198 0.000 0.883 445 N CB 2.827 41.239 38.487 -0.125 0.000 1.465 445 N HN 0.496 nan 8.380 nan 0.000 0.493 446 F N -0.333 119.350 119.950 -0.445 0.000 2.773 446 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 446 F C -1.630 174.056 175.800 -0.191 0.000 1.160 446 F CA -1.205 56.401 58.000 -0.657 0.000 0.920 446 F CB 1.362 39.897 39.000 -0.776 0.000 1.323 446 F HN 0.237 nan 8.300 nan 0.000 0.457 447 K N 1.685 122.237 120.400 0.254 0.000 2.498 447 K HA 0.813 5.133 4.320 -0.000 0.000 0.254 447 K C -2.138 174.681 176.600 0.365 0.000 0.933 447 K CA -0.800 55.612 56.287 0.210 0.000 0.806 447 K CB 2.796 35.357 32.500 0.101 0.000 1.301 447 K HN 0.819 nan 8.250 nan 0.000 0.432 448 I N 2.206 122.958 120.570 0.302 0.000 2.465 448 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 448 I C -0.214 176.005 176.117 0.170 0.000 1.014 448 I CA -1.090 60.358 61.300 0.248 0.000 1.093 448 I CB 1.867 40.014 38.000 0.244 0.000 1.267 448 I HN 0.568 nan 8.210 nan 0.000 0.431 449 E N 4.542 124.825 120.200 0.139 0.000 2.318 449 E HA 0.279 4.629 4.350 -0.000 0.000 0.265 449 E C -0.203 176.458 176.600 0.103 0.000 1.069 449 E CA -0.825 55.639 56.400 0.106 0.000 0.893 449 E CB 1.058 30.810 29.700 0.087 0.000 1.076 449 E HN 0.437 nan 8.360 nan 0.000 0.414 450 R N -0.050 120.504 120.500 0.090 0.000 2.538 450 R HA 0.109 4.449 4.340 -0.000 0.000 0.282 450 R C 0.919 177.266 176.300 0.078 0.000 1.009 450 R CA 1.396 57.549 56.100 0.088 0.000 1.063 450 R CB -0.241 30.102 30.300 0.073 0.000 0.945 450 R HN 0.776 nan 8.270 nan 0.000 0.414 451 G N 2.288 111.139 108.800 0.084 0.000 2.176 451 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 451 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 451 G C -0.004 174.932 174.900 0.061 0.000 0.979 451 G CA 0.167 45.307 45.100 0.067 0.000 0.641 451 G HN 0.614 nan 8.290 nan 0.000 0.530 452 Q N -0.628 119.218 119.800 0.077 0.000 2.312 452 Q HA 0.641 4.981 4.340 -0.000 0.000 0.236 452 Q C -0.292 175.755 176.000 0.079 0.000 0.965 452 Q CA -0.695 55.153 55.803 0.076 0.000 0.894 452 Q CB 1.721 30.515 28.738 0.093 0.000 1.225 452 Q HN 0.376 nan 8.270 nan 0.000 0.478 453 L N 2.872 124.139 121.223 0.073 0.000 2.287 453 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 453 L C -1.564 175.362 176.870 0.095 0.000 1.022 453 L CA -0.508 54.380 54.840 0.080 0.000 0.814 453 L CB 1.032 43.133 42.059 0.071 0.000 1.217 453 L HN 0.467 nan 8.230 nan 0.000 0.420 454 L N 5.764 127.038 121.223 0.085 0.000 2.272 454 L HA 0.822 5.162 4.340 -0.000 0.000 0.289 454 L C -0.205 176.705 176.870 0.068 0.000 1.032 454 L CA -0.126 54.756 54.840 0.069 0.000 0.810 454 L CB 1.191 43.249 42.059 -0.002 0.000 1.205 454 L HN 0.787 nan 8.230 nan 0.000 0.422 455 A N 5.254 128.133 122.820 0.098 0.000 2.301 455 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 455 A C -0.839 176.793 177.584 0.080 0.000 1.185 455 A CA -0.500 51.598 52.037 0.101 0.000 0.830 455 A CB 0.766 19.841 19.000 0.126 0.000 1.112 455 A HN 0.557 nan 8.150 nan 0.000 0.508 456 V N 2.216 122.163 119.914 0.056 0.000 2.384 456 V HA 0.672 4.792 4.120 -0.000 0.000 0.287 456 V C 0.468 176.604 176.094 0.069 0.000 1.020 456 V CA 0.003 62.330 62.300 0.046 0.000 0.850 456 V CB 0.928 32.750 31.823 -0.002 0.000 0.987 456 V HN 1.202 nan 8.190 nan 0.000 0.436 457 A N 3.546 126.422 122.820 0.093 0.000 2.386 457 A HA 1.089 5.409 4.320 -0.000 0.000 0.308 457 A C 0.074 177.720 177.584 0.103 0.000 1.128 457 A CA -0.219 51.864 52.037 0.077 0.000 0.789 457 A CB 2.104 21.140 19.000 0.060 0.000 1.325 457 A HN 1.777 nan 8.150 nan 0.000 0.437 458 G N -0.596 108.252 108.800 0.080 0.000 2.352 458 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 458 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 458 G C -0.399 174.574 174.900 0.122 0.000 1.537 458 G CA -0.126 45.059 45.100 0.142 0.000 0.959 458 G HN 1.673 nan 8.290 nan 0.000 0.668 459 S N -0.511 115.310 115.700 0.202 0.000 2.596 459 S HA 0.530 5.000 4.470 -0.000 0.000 0.260 459 S C 0.946 175.604 174.600 0.097 0.000 1.336 459 S CA 0.471 58.764 58.200 0.155 0.000 0.993 459 S CB 1.262 64.607 63.200 0.241 0.000 0.923 459 S HN 1.632 nan 8.310 nan 0.000 0.567 460 T N 0.600 115.193 114.554 0.066 0.000 2.905 460 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 460 T C 1.534 176.257 174.700 0.037 0.000 1.024 460 T CA 1.298 63.423 62.100 0.043 0.000 1.151 460 T CB -1.041 67.844 68.868 0.029 0.000 0.987 460 T HN 1.795 nan 8.240 nan 0.000 0.535 461 G N 3.094 111.914 108.800 0.033 0.000 2.179 461 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 461 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 461 G C 1.149 176.062 174.900 0.021 0.000 0.977 461 G CA 0.530 45.645 45.100 0.025 0.000 0.641 461 G HN 1.319 nan 8.290 nan 0.000 0.533 462 A N -0.304 122.537 122.820 0.035 0.000 2.015 462 A HA 0.468 4.788 4.320 -0.000 0.000 0.219 462 A C 2.629 180.240 177.584 0.045 0.000 1.163 462 A CA 2.502 54.557 52.037 0.030 0.000 0.646 462 A CB -0.382 18.673 19.000 0.091 0.000 0.806 462 A HN 2.511 nan 8.150 nan 0.000 0.448 463 G N -1.658 107.184 108.800 0.070 0.000 2.173 463 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.142 463 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.142 463 G C 0.762 175.718 174.900 0.094 0.000 1.019 463 G CA 0.448 45.601 45.100 0.088 0.000 0.699 463 G HN 0.434 nan 8.290 nan 0.000 0.495 464 K N -0.013 120.441 120.400 0.090 0.000 2.001 464 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 464 K C 2.503 179.163 176.600 0.100 0.000 1.048 464 K CA 1.845 58.182 56.287 0.083 0.000 0.932 464 K CB -0.321 32.224 32.500 0.075 0.000 0.715 464 K HN 0.250 nan 8.250 nan 0.000 0.437 465 T N 1.031 115.659 114.554 0.123 0.000 2.788 465 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 465 T C 2.096 176.900 174.700 0.174 0.000 1.044 465 T CA 1.419 63.613 62.100 0.157 0.000 1.139 465 T CB -0.181 68.785 68.868 0.164 0.000 0.867 465 T HN 0.131 nan 8.240 nan 0.000 0.454 466 S N 1.316 117.149 115.700 0.222 0.000 2.383 466 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 466 S C 1.919 176.569 174.600 0.083 0.000 1.030 466 S CA 0.674 59.037 58.200 0.271 0.000 1.002 466 S CB -0.470 62.922 63.200 0.320 0.000 0.829 466 S HN 0.280 nan 8.310 nan 0.000 0.467 467 L N 1.868 123.132 121.223 0.068 0.000 2.017 467 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 467 L C 1.977 178.870 176.870 0.038 0.000 1.073 467 L CA 1.598 56.468 54.840 0.049 0.000 0.745 467 L CB -0.511 41.589 42.059 0.068 0.000 0.894 467 L HN 0.285 nan 8.230 nan 0.000 0.432 468 L N -1.570 119.674 121.223 0.035 0.000 2.042 468 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 468 L C 2.594 179.402 176.870 -0.102 0.000 1.076 468 L CA 1.134 55.961 54.840 -0.022 0.000 0.749 468 L CB -0.715 41.348 42.059 0.007 0.000 0.893 468 L HN 0.334 nan 8.230 nan 0.000 0.432 469 M N -0.789 118.776 119.600 -0.059 0.000 2.149 469 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 469 M C 2.339 178.599 176.300 -0.067 0.000 1.064 469 M CA 1.849 57.121 55.300 -0.048 0.000 1.102 469 M CB -0.823 31.871 32.600 0.158 0.000 1.369 469 M HN 0.336 nan 8.290 nan 0.000 0.408 470 M N -0.581 118.973 119.600 -0.078 0.000 2.117 470 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 470 M C 2.195 178.458 176.300 -0.061 0.000 1.065 470 M CA 1.511 56.755 55.300 -0.094 0.000 1.114 470 M CB -0.656 31.886 32.600 -0.097 0.000 1.361 470 M HN 0.192 nan 8.290 nan 0.000 0.408 471 I N 0.126 120.668 120.570 -0.047 0.000 2.286 471 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 471 I C 2.278 178.363 176.117 -0.053 0.000 1.115 471 I CA 1.321 62.591 61.300 -0.049 0.000 1.392 471 I CB -0.251 37.714 38.000 -0.059 0.000 1.065 471 I HN 0.332 nan 8.210 nan 0.000 0.418 472 M N -0.152 119.399 119.600 -0.082 0.000 2.618 472 M HA 0.135 4.615 4.480 -0.000 0.000 0.240 472 M C 1.487 177.766 176.300 -0.035 0.000 1.123 472 M CA 0.805 56.060 55.300 -0.074 0.000 1.060 472 M CB 0.208 32.710 32.600 -0.162 0.000 1.535 472 M HN 0.476 nan 8.290 nan 0.000 0.507 473 G N 0.368 109.149 108.800 -0.032 0.000 2.159 473 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.256 473 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.256 473 G C 0.669 175.560 174.900 -0.014 0.000 0.977 473 G CA 0.286 45.374 45.100 -0.020 0.000 0.652 473 G HN 0.451 nan 8.290 nan 0.000 0.531 474 E N -1.151 119.044 120.200 -0.010 0.000 2.371 474 E HA 0.161 4.511 4.350 -0.000 0.000 0.194 474 E C 0.880 177.508 176.600 0.046 0.000 1.012 474 E CA 0.578 57.005 56.400 0.046 0.000 0.860 474 E CB 0.333 30.082 29.700 0.082 0.000 0.811 474 E HN 0.612 nan 8.360 nan 0.000 0.502 475 L N 1.241 122.414 121.223 -0.084 0.000 2.409 475 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 475 L C -0.834 175.919 176.870 -0.195 0.000 0.980 475 L CA -0.428 54.247 54.840 -0.274 0.000 0.826 475 L CB 1.836 43.495 42.059 -0.667 0.000 1.268 475 L HN -0.244 nan 8.230 nan 0.000 0.407 476 E N 5.841 125.951 120.200 -0.150 0.000 2.214 476 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 476 E C -2.380 174.160 176.600 -0.100 0.000 0.977 476 E CA -1.920 54.422 56.400 -0.098 0.000 0.827 476 E CB 1.041 30.710 29.700 -0.052 0.000 1.130 476 E HN 0.467 nan 8.360 nan 0.000 0.394 477 P HA 0.089 nan 4.420 nan 0.000 0.274 477 P C -0.165 177.128 177.300 -0.012 0.000 1.231 477 P CA -0.170 62.892 63.100 -0.063 0.000 0.790 477 P CB 1.178 32.838 31.700 -0.066 0.000 0.951 478 S N -0.638 115.087 115.700 0.040 0.000 2.470 478 S HA 0.141 4.611 4.470 -0.000 0.000 0.222 478 S C 0.891 175.519 174.600 0.047 0.000 1.024 478 S CA 0.886 59.135 58.200 0.082 0.000 0.931 478 S CB -0.020 63.323 63.200 0.238 0.000 0.791 478 S HN 0.797 nan 8.310 nan 0.000 0.513 479 E N 0.026 120.242 120.200 0.027 0.000 2.393 479 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 479 E C 0.047 176.632 176.600 -0.026 0.000 0.918 479 E CA -0.679 55.724 56.400 0.004 0.000 0.773 479 E CB 0.684 30.392 29.700 0.014 0.000 1.275 479 E HN 0.717 nan 8.360 nan 0.000 0.451 480 G N -1.381 107.399 108.800 -0.033 0.000 2.760 480 G HA2 0.519 4.479 3.960 -0.000 0.000 0.246 480 G HA3 0.519 4.479 3.960 -0.000 0.000 0.246 480 G C 0.120 174.985 174.900 -0.058 0.000 1.359 480 G CA 0.280 45.349 45.100 -0.052 0.000 0.861 480 G HN 1.762 nan 8.290 nan 0.000 0.541 481 K N -0.952 119.402 120.400 -0.076 0.000 2.427 481 K HA 0.853 5.173 4.320 -0.000 0.000 0.252 481 K C -0.436 176.101 176.600 -0.105 0.000 0.931 481 K CA -0.207 56.034 56.287 -0.076 0.000 0.793 481 K CB 1.664 34.124 32.500 -0.066 0.000 1.211 481 K HN 1.230 nan 8.250 nan 0.000 0.426 482 I N 1.568 122.084 120.570 -0.091 0.000 2.406 482 I HA 0.655 4.825 4.170 -0.000 0.000 0.290 482 I C 0.351 176.432 176.117 -0.060 0.000 0.999 482 I CA -0.977 60.261 61.300 -0.103 0.000 1.124 482 I CB 2.056 40.005 38.000 -0.085 0.000 1.289 482 I HN 0.740 nan 8.210 nan 0.000 0.441 483 K N 5.163 125.529 120.400 -0.056 0.000 2.450 483 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 483 K C -1.274 175.368 176.600 0.071 0.000 0.953 483 K CA -0.643 55.638 56.287 -0.011 0.000 0.844 483 K CB 1.312 33.794 32.500 -0.031 0.000 1.103 483 K HN 0.840 nan 8.250 nan 0.000 0.429 484 H N 0.542 119.591 119.070 -0.035 0.000 3.087 484 H HA 0.499 5.055 4.556 -0.000 0.000 0.348 484 H C -1.892 173.429 175.328 -0.011 0.000 1.092 484 H CA -0.179 55.859 56.048 -0.016 0.000 1.285 484 H CB 2.145 31.903 29.762 -0.005 0.000 1.875 484 H HN 0.614 nan 8.280 nan 0.000 0.512 485 S N 3.660 118.976 115.700 -0.640 0.000 2.605 485 S HA 0.770 5.240 4.470 -0.000 0.000 0.308 485 S C -0.511 173.689 174.600 -0.667 0.000 1.113 485 S CA 0.336 58.233 58.200 -0.505 0.000 1.049 485 S CB 0.941 64.008 63.200 -0.220 0.000 1.001 485 S HN 1.136 nan 8.310 nan 0.000 0.480 486 G N 3.156 111.666 108.800 -0.484 0.000 2.339 486 G HA2 0.251 4.211 3.960 -0.000 0.000 0.302 486 G HA3 0.251 4.211 3.960 -0.000 0.000 0.302 486 G C -1.645 173.261 174.900 0.011 0.000 1.425 486 G CA -1.104 43.873 45.100 -0.204 0.000 0.899 486 G HN 0.794 nan 8.290 nan 0.000 0.619 487 R N 0.075 120.594 120.500 0.032 0.000 2.340 487 R HA 0.596 4.936 4.340 -0.000 0.000 0.300 487 R C -0.210 176.106 176.300 0.028 0.000 1.069 487 R CA -0.451 55.669 56.100 0.033 0.000 0.984 487 R CB 0.334 30.634 30.300 0.001 0.000 1.003 487 R HN 0.412 nan 8.270 nan 0.000 0.459 488 I N 2.180 122.770 120.570 0.033 0.000 2.392 488 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 488 I C 0.044 176.130 176.117 -0.052 0.000 0.985 488 I CA -0.369 60.917 61.300 -0.022 0.000 1.221 488 I CB 2.002 40.013 38.000 0.018 0.000 1.366 488 I HN 0.503 nan 8.210 nan 0.000 0.467 489 S N 5.973 121.578 115.700 -0.157 0.000 2.478 489 S HA 0.565 5.035 4.470 -0.000 0.000 0.312 489 S C -1.102 173.581 174.600 0.137 0.000 1.094 489 S CA -0.449 57.727 58.200 -0.039 0.000 1.081 489 S CB 0.687 63.781 63.200 -0.177 0.000 1.007 489 S HN 0.362 nan 8.310 nan 0.000 0.475 490 F N 5.406 125.379 119.950 0.038 0.000 2.449 490 F HA 0.594 5.121 4.527 -0.000 0.000 0.342 490 F C -0.484 175.354 175.800 0.064 0.000 1.127 490 F CA -1.452 56.582 58.000 0.056 0.000 0.975 490 F CB 1.006 40.051 39.000 0.075 0.000 1.146 490 F HN 0.633 nan 8.300 nan 0.000 0.444 491 C N 6.766 125.831 119.300 -0.392 0.000 2.239 491 C HA 0.650 5.110 4.460 -0.000 0.000 0.323 491 C C 0.285 174.753 174.990 -0.871 0.000 1.205 491 C CA -0.303 58.403 59.018 -0.521 0.000 1.584 491 C CB -1.146 26.424 27.740 -0.283 0.000 2.201 491 C HN 0.909 nan 8.230 nan 0.000 0.475 492 S N 3.655 118.777 115.700 -0.964 0.000 2.614 492 S HA 0.166 4.636 4.470 -0.000 0.000 0.265 492 S C 1.113 175.535 174.600 -0.297 0.000 1.303 492 S CA 0.042 57.791 58.200 -0.751 0.000 1.000 492 S CB 0.901 63.935 63.200 -0.277 0.000 0.935 492 S HN 0.890 nan 8.310 nan 0.000 0.551 493 Q N 0.754 120.477 119.800 -0.129 0.000 2.170 493 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 493 Q C 0.630 176.590 176.000 -0.066 0.000 0.976 493 Q CA 1.514 57.261 55.803 -0.093 0.000 0.858 493 Q CB -0.401 28.309 28.738 -0.046 0.000 0.907 493 Q HN 0.770 nan 8.270 nan 0.000 0.433 494 F N 1.127 121.087 119.950 0.017 0.000 2.490 494 F HA 0.218 4.745 4.527 -0.000 0.000 0.357 494 F C 0.518 176.376 175.800 0.097 0.000 1.166 494 F CA -0.456 57.600 58.000 0.092 0.000 1.116 494 F CB 0.121 39.227 39.000 0.177 0.000 1.171 494 F HN -0.114 nan 8.300 nan 0.000 0.576 495 S N 5.756 121.459 115.700 0.006 0.000 3.517 495 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 495 S C 0.017 174.602 174.600 -0.026 0.000 1.260 495 S CA -0.285 57.862 58.200 -0.088 0.000 0.975 495 S CB -0.802 62.367 63.200 -0.052 0.000 1.540 495 S HN 0.776 nan 8.310 nan 0.000 0.506 496 W N 3.056 124.313 121.300 -0.072 0.000 2.375 496 W HA 0.685 5.345 4.660 -0.000 0.000 0.336 496 W C -1.095 175.385 176.519 -0.065 0.000 1.160 496 W CA -1.100 56.211 57.345 -0.056 0.000 1.266 496 W CB 0.255 29.681 29.460 -0.057 0.000 1.195 496 W HN 0.090 nan 8.180 nan 0.000 0.599 497 I N 4.838 125.579 120.570 0.286 0.000 2.534 497 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 497 I C 0.261 176.537 176.117 0.266 0.000 1.077 497 I CA -1.395 60.004 61.300 0.165 0.000 1.051 497 I CB 2.038 40.079 38.000 0.069 0.000 1.234 497 I HN 0.565 nan 8.210 nan 0.000 0.425 498 M N 7.103 126.877 119.600 0.290 0.000 2.342 498 M HA 0.645 5.124 4.480 -0.000 0.000 0.332 498 M C -2.544 173.858 176.300 0.169 0.000 1.166 498 M CA -1.553 53.907 55.300 0.267 0.000 1.086 498 M CB 1.248 34.078 32.600 0.382 0.000 1.541 498 M HN 0.143 nan 8.290 nan 0.000 0.462 499 P HA 0.293 nan 4.420 nan 0.000 0.262 499 P C 0.096 177.452 177.300 0.092 0.000 1.182 499 P CA 0.694 63.849 63.100 0.091 0.000 0.761 499 P CB 0.349 32.092 31.700 0.071 0.000 0.795 500 G N 1.444 110.286 108.800 0.069 0.000 2.347 500 G HA2 0.179 4.139 3.960 -0.000 0.000 0.341 500 G HA3 0.179 4.139 3.960 -0.000 0.000 0.341 500 G C -0.456 174.474 174.900 0.050 0.000 1.287 500 G CA -0.219 44.916 45.100 0.059 0.000 0.984 500 G HN 0.722 nan 8.290 nan 0.000 0.526 501 T N -1.407 113.168 114.554 0.036 0.000 2.788 501 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 501 T C 1.898 176.622 174.700 0.040 0.000 1.007 501 T CA 0.169 62.285 62.100 0.027 0.000 1.005 501 T CB 0.776 69.647 68.868 0.005 0.000 1.012 501 T HN 0.673 nan 8.240 nan 0.000 0.530 502 I N 0.555 121.149 120.570 0.041 0.000 2.179 502 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 502 I C 2.858 179.029 176.117 0.089 0.000 1.088 502 I CA 1.712 63.045 61.300 0.055 0.000 1.357 502 I CB -0.451 37.582 38.000 0.056 0.000 1.051 502 I HN 0.836 nan 8.210 nan 0.000 0.409 503 K N 1.275 121.728 120.400 0.088 0.000 2.044 503 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 503 K C 1.946 178.551 176.600 0.008 0.000 1.049 503 K CA 1.883 58.197 56.287 0.044 0.000 0.927 503 K CB -0.056 32.360 32.500 -0.139 0.000 0.713 503 K HN 0.328 nan 8.250 nan 0.000 0.443 504 E N 0.105 120.313 120.200 0.012 0.000 2.077 504 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 504 E C 1.966 178.650 176.600 0.139 0.000 0.989 504 E CA 0.894 57.324 56.400 0.049 0.000 0.800 504 E CB -0.086 29.641 29.700 0.045 0.000 0.746 504 E HN 0.377 nan 8.360 nan 0.000 0.452 505 N N 0.627 119.402 118.700 0.125 0.000 2.223 505 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 505 N C 1.875 177.430 175.510 0.075 0.000 1.016 505 N CA 0.987 54.111 53.050 0.123 0.000 0.863 505 N CB 0.027 38.533 38.487 0.031 0.000 0.983 505 N HN 0.199 nan 8.380 nan 0.000 0.429 506 I N 0.674 121.287 120.570 0.071 0.000 2.400 506 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 506 I C 1.972 178.106 176.117 0.029 0.000 1.109 506 I CA 0.438 61.761 61.300 0.039 0.000 1.425 506 I CB -0.011 38.041 38.000 0.087 0.000 1.094 506 I HN -0.006 nan 8.210 nan 0.000 0.425 507 I N 0.334 120.893 120.570 -0.019 0.000 2.202 507 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 507 I C 1.239 177.508 176.117 0.253 0.000 1.091 507 I CA 0.987 62.248 61.300 -0.065 0.000 1.368 507 I CB -1.082 36.891 38.000 -0.045 0.000 1.058 507 I HN 0.232 nan 8.210 nan 0.000 0.410 508 F N 2.226 122.219 119.950 0.072 0.000 2.969 508 F HA -0.178 4.349 4.527 -0.000 0.000 0.273 508 F C 1.050 176.935 175.800 0.142 0.000 0.986 508 F CA 0.821 58.895 58.000 0.123 0.000 0.926 508 F CB -1.192 37.899 39.000 0.151 0.000 0.887 508 F HN 0.415 nan 8.300 nan 0.000 0.816 509 G N -0.422 108.364 108.800 -0.023 0.000 2.176 509 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 509 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 509 G C 0.211 175.150 174.900 0.064 0.000 0.979 509 G CA -0.008 45.058 45.100 -0.057 0.000 0.641 509 G HN 1.002 nan 8.290 nan 0.000 0.530 510 V N 1.520 121.539 119.914 0.176 0.000 3.170 510 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 510 V C 1.470 177.703 176.094 0.232 0.000 1.071 510 V CA 0.094 62.532 62.300 0.230 0.000 1.063 510 V CB 1.574 33.622 31.823 0.374 0.000 1.123 510 V HN 1.042 nan 8.190 nan 0.000 0.464 511 S N 1.304 117.129 115.700 0.209 0.000 2.579 511 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 511 S C -0.719 174.067 174.600 0.311 0.000 1.345 511 S CA -0.205 58.118 58.200 0.204 0.000 1.031 511 S CB 0.125 63.408 63.200 0.139 0.000 0.892 511 S HN 0.562 nan 8.310 nan 0.000 0.529 512 Y N 1.551 121.941 120.300 0.150 0.000 2.316 512 Y HA 0.424 4.974 4.550 -0.000 0.000 0.331 512 Y C -0.216 175.799 175.900 0.191 0.000 1.083 512 Y CA -0.190 58.007 58.100 0.161 0.000 1.206 512 Y CB 0.909 39.388 38.460 0.033 0.000 1.195 512 Y HN 0.840 nan 8.280 nan 0.000 0.497 513 D N 4.965 125.183 120.400 -0.304 0.000 2.476 513 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 513 D C 0.393 176.491 176.300 -0.337 0.000 1.291 513 D CA -0.328 53.574 54.000 -0.162 0.000 0.939 513 D CB 1.330 42.135 40.800 0.009 0.000 1.221 513 D HN 0.777 nan 8.370 nan 0.000 0.567 514 E N 3.135 123.170 120.200 -0.275 0.000 2.077 514 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 514 E C 1.291 177.941 176.600 0.082 0.000 0.989 514 E CA 1.233 57.564 56.400 -0.115 0.000 0.800 514 E CB -0.228 29.580 29.700 0.181 0.000 0.746 514 E HN 0.606 nan 8.360 nan 0.000 0.452 515 Y N 1.012 121.315 120.300 0.005 0.000 2.097 515 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 515 Y C 2.505 178.423 175.900 0.030 0.000 1.152 515 Y CA 2.463 60.576 58.100 0.022 0.000 1.136 515 Y CB -0.282 38.183 38.460 0.007 0.000 0.975 515 Y HN -0.027 nan 8.280 nan 0.000 0.498 516 R N -1.157 119.417 120.500 0.124 0.000 2.083 516 R HA -0.266 4.073 4.340 -0.000 0.000 0.237 516 R C 2.309 178.697 176.300 0.146 0.000 1.137 516 R CA 1.962 58.098 56.100 0.060 0.000 0.951 516 R CB -0.945 29.361 30.300 0.011 0.000 0.851 516 R HN 0.539 nan 8.270 nan 0.000 0.434 517 Y N 1.278 121.658 120.300 0.132 0.000 2.097 517 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 517 Y C 2.262 178.155 175.900 -0.012 0.000 1.152 517 Y CA 1.703 59.842 58.100 0.065 0.000 1.136 517 Y CB -0.093 38.281 38.460 -0.144 0.000 0.975 517 Y HN -0.015 nan 8.280 nan 0.000 0.498 518 R N 0.035 120.524 120.500 -0.019 0.000 2.091 518 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 518 R C 2.399 178.563 176.300 -0.225 0.000 1.136 518 R CA 1.509 57.530 56.100 -0.132 0.000 0.959 518 R CB -1.245 29.022 30.300 -0.054 0.000 0.856 518 R HN 0.355 nan 8.270 nan 0.000 0.437 519 S N 0.565 116.099 115.700 -0.277 0.000 2.382 519 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 519 S C 2.184 176.669 174.600 -0.191 0.000 1.027 519 S CA 1.253 59.286 58.200 -0.278 0.000 0.991 519 S CB -0.177 62.808 63.200 -0.358 0.000 0.823 519 S HN 0.059 nan 8.310 nan 0.000 0.469 520 V N 3.134 122.950 119.914 -0.163 0.000 2.323 520 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 520 V C 2.216 178.193 176.094 -0.195 0.000 1.041 520 V CA 1.615 63.836 62.300 -0.132 0.000 1.025 520 V CB -0.849 30.963 31.823 -0.019 0.000 0.656 520 V HN 0.632 nan 8.190 nan 0.000 0.451 521 I N -1.048 119.327 120.570 -0.324 0.000 2.361 521 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 521 I C 2.472 178.482 176.117 -0.179 0.000 1.133 521 I CA 1.531 62.651 61.300 -0.301 0.000 1.413 521 I CB -0.762 36.975 38.000 -0.440 0.000 1.073 521 I HN 0.091 nan 8.210 nan 0.000 0.424 522 K N 1.454 121.755 120.400 -0.165 0.000 2.031 522 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 522 K C 2.518 179.059 176.600 -0.099 0.000 1.049 522 K CA 1.287 57.503 56.287 -0.117 0.000 0.939 522 K CB -1.183 31.248 32.500 -0.115 0.000 0.717 522 K HN 0.674 nan 8.250 nan 0.000 0.438 523 A N 0.136 122.890 122.820 -0.109 0.000 1.972 523 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 523 A C 2.225 179.771 177.584 -0.065 0.000 1.169 523 A CA 1.688 53.671 52.037 -0.090 0.000 0.635 523 A CB -0.887 18.052 19.000 -0.102 0.000 0.810 523 A HN 0.572 nan 8.150 nan 0.000 0.446 524 C N -0.224 119.035 119.300 -0.068 0.000 2.673 524 C HA 0.217 4.677 4.460 -0.000 0.000 0.274 524 C C 0.218 175.188 174.990 -0.034 0.000 1.276 524 C CA -0.186 58.810 59.018 -0.037 0.000 1.701 524 C CB -1.185 26.525 27.740 -0.050 0.000 1.836 524 C HN 0.680 nan 8.230 nan 0.000 0.596 525 Q N -0.506 119.265 119.800 -0.048 0.000 2.470 525 Q HA -0.185 4.155 4.340 -0.000 0.000 0.294 525 Q C 0.299 176.274 176.000 -0.041 0.000 1.356 525 Q CA 0.694 56.473 55.803 -0.040 0.000 0.805 525 Q CB -1.965 26.758 28.738 -0.024 0.000 1.157 525 Q HN 0.672 nan 8.270 nan 0.000 0.431 526 L N -1.286 119.901 121.223 -0.060 0.000 2.766 526 L HA 0.101 4.441 4.340 -0.000 0.000 0.242 526 L C 2.118 178.957 176.870 -0.050 0.000 1.136 526 L CA -0.081 54.724 54.840 -0.057 0.000 0.933 526 L CB 0.190 42.201 42.059 -0.080 0.000 1.241 526 L HN 0.189 nan 8.230 nan 0.000 0.522 527 E N 1.022 121.189 120.200 -0.054 0.000 2.038 527 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 527 E C 2.220 178.807 176.600 -0.021 0.000 1.000 527 E CA 1.970 58.346 56.400 -0.040 0.000 0.803 527 E CB 0.174 29.849 29.700 -0.042 0.000 0.750 527 E HN 0.610 nan 8.360 nan 0.000 0.448 528 E N 1.248 121.436 120.200 -0.021 0.000 2.150 528 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 528 E C 1.434 178.029 176.600 -0.009 0.000 0.985 528 E CA 1.745 58.137 56.400 -0.013 0.000 0.814 528 E CB -0.710 28.981 29.700 -0.015 0.000 0.752 528 E HN 0.346 nan 8.360 nan 0.000 0.466 529 D N -0.066 120.327 120.400 -0.011 0.000 2.103 529 D HA 0.008 4.648 4.640 -0.000 0.000 0.199 529 D C 1.945 178.245 176.300 0.000 0.000 0.978 529 D CA 1.019 55.014 54.000 -0.007 0.000 0.829 529 D CB -0.074 40.719 40.800 -0.011 0.000 0.981 529 D HN 0.470 nan 8.370 nan 0.000 0.464 530 I N 0.906 121.478 120.570 0.004 0.000 2.179 530 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 530 I C 2.158 178.287 176.117 0.019 0.000 1.088 530 I CA 1.255 62.566 61.300 0.019 0.000 1.357 530 I CB -0.375 37.646 38.000 0.035 0.000 1.051 530 I HN 0.046 nan 8.210 nan 0.000 0.409 531 S N 1.033 116.741 115.700 0.014 0.000 2.595 531 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 531 S C 2.032 176.637 174.600 0.008 0.000 0.974 531 S CA 0.983 59.191 58.200 0.013 0.000 0.942 531 S CB -0.504 62.702 63.200 0.010 0.000 0.766 531 S HN 0.439 nan 8.310 nan 0.000 0.536 532 K N 0.887 121.291 120.400 0.006 0.000 2.031 532 K HA 0.318 4.638 4.320 -0.000 0.000 0.205 532 K C 0.967 177.570 176.600 0.005 0.000 1.049 532 K CA 1.216 57.505 56.287 0.003 0.000 0.939 532 K CB -1.600 30.901 32.500 0.001 0.000 0.717 532 K HN 0.767 nan 8.250 nan 0.000 0.438 533 F N -0.174 119.780 119.950 0.007 0.000 2.371 533 F HA 0.649 5.176 4.527 -0.000 0.000 0.329 533 F C 1.900 177.705 175.800 0.008 0.000 1.107 533 F CA -0.940 57.064 58.000 0.007 0.000 1.137 533 F CB 0.592 39.596 39.000 0.007 0.000 1.214 533 F HN 0.439 nan 8.300 nan 0.000 0.536 534 A N 0.420 123.243 122.820 0.006 0.000 1.972 534 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 534 A C 1.783 179.371 177.584 0.006 0.000 1.169 534 A CA 1.891 53.932 52.037 0.006 0.000 0.635 534 A CB -1.309 17.693 19.000 0.004 0.000 0.810 534 A HN 1.778 nan 8.150 nan 0.000 0.446 535 E N 0.233 120.436 120.200 0.006 0.000 2.494 535 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 535 E C 0.993 177.599 176.600 0.010 0.000 1.074 535 E CA 0.703 57.106 56.400 0.005 0.000 0.867 535 E CB -0.623 29.078 29.700 0.003 0.000 0.924 535 E HN 0.498 nan 8.360 nan 0.000 0.502 536 K N 0.504 120.913 120.400 0.015 0.000 1.888 536 K HA -0.212 4.107 4.320 -0.000 0.000 0.114 536 K C 0.587 177.207 176.600 0.033 0.000 1.252 536 K CA 1.932 58.235 56.287 0.027 0.000 0.446 536 K CB -1.628 30.892 32.500 0.034 0.000 0.566 536 K HN 0.674 nan 8.250 nan 0.000 0.937 537 D N 0.810 121.240 120.400 0.050 0.000 2.370 537 D HA 0.085 4.725 4.640 -0.000 0.000 0.230 537 D C 0.466 176.782 176.300 0.026 0.000 1.143 537 D CA 0.290 54.327 54.000 0.062 0.000 0.834 537 D CB -0.868 40.016 40.800 0.140 0.000 0.944 537 D HN 0.440 nan 8.370 nan 0.000 0.504 538 N N 0.239 118.943 118.700 0.008 0.000 2.230 538 N HA 0.105 4.845 4.740 -0.000 0.000 0.202 538 N C 0.111 175.619 175.510 -0.003 0.000 1.119 538 N CA -0.323 52.721 53.050 -0.010 0.000 0.851 538 N CB 0.911 39.385 38.487 -0.023 0.000 0.990 538 N HN 0.264 nan 8.380 nan 0.000 0.497 539 I N 1.811 122.385 120.570 0.007 0.000 2.371 539 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 539 I C -0.237 175.888 176.117 0.012 0.000 1.028 539 I CA -0.286 61.019 61.300 0.008 0.000 1.345 539 I CB 0.691 38.697 38.000 0.009 0.000 1.407 539 I HN -0.256 nan 8.210 nan 0.000 0.501 540 V N 8.369 128.290 119.914 0.012 0.000 2.529 540 V HA 0.078 4.197 4.120 -0.000 0.000 0.292 540 V C 0.646 176.754 176.094 0.022 0.000 1.028 540 V CA -0.100 62.211 62.300 0.018 0.000 1.074 540 V CB 0.732 32.565 31.823 0.016 0.000 0.958 540 V HN 0.557 nan 8.190 nan 0.000 0.481 541 L N 4.329 125.570 121.223 0.031 0.000 2.334 541 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 541 L C 0.924 177.819 176.870 0.041 0.000 1.036 541 L CA -0.318 54.542 54.840 0.034 0.000 0.807 541 L CB 1.249 43.330 42.059 0.038 0.000 1.231 541 L HN 0.722 nan 8.230 nan 0.000 0.438 542 G N 0.190 109.013 108.800 0.039 0.000 2.528 542 G HA2 0.244 4.204 3.960 -0.000 0.000 0.289 542 G HA3 0.244 4.204 3.960 -0.000 0.000 0.289 542 G C -0.591 174.343 174.900 0.057 0.000 1.192 542 G CA -0.457 44.669 45.100 0.043 0.000 0.921 542 G HN 0.669 nan 8.290 nan 0.000 0.512 543 E N -0.745 119.493 120.200 0.063 0.000 2.502 543 E HA 0.300 4.650 4.350 -0.000 0.000 0.261 543 E C 1.459 178.104 176.600 0.074 0.000 0.974 543 E CA 1.293 57.741 56.400 0.080 0.000 0.936 543 E CB 0.148 29.890 29.700 0.070 0.000 0.926 543 E HN 0.959 nan 8.360 nan 0.000 0.459 544 G N 2.782 111.640 108.800 0.096 0.000 2.320 544 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 544 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 544 G C 0.801 175.743 174.900 0.069 0.000 1.033 544 G CA 0.187 45.339 45.100 0.086 0.000 0.620 544 G HN 1.512 nan 8.290 nan 0.000 0.517 545 G N 0.476 109.311 108.800 0.057 0.000 2.350 545 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.298 545 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.298 545 G C 1.108 176.025 174.900 0.028 0.000 1.037 545 G CA 0.980 46.103 45.100 0.038 0.000 1.074 545 G HN 2.116 nan 8.290 nan 0.000 0.511 546 I N -2.320 118.267 120.570 0.027 0.000 2.756 546 I HA -0.037 4.133 4.170 -0.000 0.000 0.262 546 I C 2.177 178.299 176.117 0.009 0.000 1.225 546 I CA 1.720 63.031 61.300 0.018 0.000 1.472 546 I CB -0.552 37.459 38.000 0.019 0.000 1.094 546 I HN 0.300 nan 8.210 nan 0.000 0.454 547 T N -0.783 113.777 114.554 0.009 0.000 3.100 547 T HA 0.310 4.660 4.350 -0.000 0.000 0.253 547 T C 0.738 175.438 174.700 -0.001 0.000 1.118 547 T CA -0.119 61.983 62.100 0.004 0.000 1.058 547 T CB -0.389 68.482 68.868 0.006 0.000 0.953 547 T HN 0.293 nan 8.240 nan 0.000 0.515 548 L N 2.527 123.750 121.223 -0.000 0.000 2.439 548 L HA 0.467 4.807 4.340 -0.000 0.000 0.259 548 L C 0.972 177.832 176.870 -0.015 0.000 1.129 548 L CA -1.022 53.815 54.840 -0.006 0.000 0.803 548 L CB 0.973 43.030 42.059 -0.003 0.000 1.161 548 L HN 0.261 nan 8.230 nan 0.000 0.462 549 S N 0.031 115.719 115.700 -0.021 0.000 2.603 549 S HA 0.168 4.638 4.470 -0.000 0.000 0.268 549 S C 1.210 175.786 174.600 -0.041 0.000 1.317 549 S CA -0.253 57.925 58.200 -0.037 0.000 1.012 549 S CB 1.320 64.499 63.200 -0.035 0.000 0.926 549 S HN 0.794 nan 8.310 nan 0.000 0.539 550 G N 1.416 110.165 108.800 -0.085 0.000 2.513 550 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 550 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 550 G C 1.368 176.270 174.900 0.004 0.000 1.160 550 G CA 0.813 45.852 45.100 -0.101 0.000 0.767 550 G HN 1.071 nan 8.290 nan 0.000 0.571 551 G N -0.146 108.651 108.800 -0.004 0.000 2.408 551 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 551 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 551 G C 1.817 176.730 174.900 0.022 0.000 1.150 551 G CA 1.096 46.218 45.100 0.036 0.000 0.776 551 G HN 0.528 nan 8.290 nan 0.000 0.542 552 Q N -0.171 119.629 119.800 0.001 0.000 2.084 552 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 552 Q C 2.826 178.816 176.000 -0.017 0.000 0.978 552 Q CA 0.984 56.782 55.803 -0.009 0.000 0.844 552 Q CB -0.135 28.596 28.738 -0.012 0.000 0.898 552 Q HN 0.390 nan 8.270 nan 0.000 0.426 553 R N 0.108 120.603 120.500 -0.008 0.000 2.081 553 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 553 R C 2.294 178.568 176.300 -0.043 0.000 1.131 553 R CA 1.174 57.261 56.100 -0.021 0.000 0.960 553 R CB -0.378 29.929 30.300 0.011 0.000 0.856 553 R HN 0.211 nan 8.270 nan 0.000 0.436 554 A N 1.152 123.974 122.820 0.004 0.000 1.902 554 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 554 A C 2.110 179.664 177.584 -0.049 0.000 1.181 554 A CA 1.208 53.238 52.037 -0.012 0.000 0.623 554 A CB -0.319 18.722 19.000 0.068 0.000 0.818 554 A HN 0.209 nan 8.150 nan 0.000 0.443 555 R N -0.780 119.706 120.500 -0.024 0.000 2.090 555 R HA 0.080 4.420 4.340 -0.000 0.000 0.228 555 R C 1.943 178.198 176.300 -0.076 0.000 1.110 555 R CA 1.265 57.347 56.100 -0.030 0.000 0.973 555 R CB -0.351 29.943 30.300 -0.010 0.000 0.869 555 R HN 0.568 nan 8.270 nan 0.000 0.440 556 I N 0.149 120.664 120.570 -0.093 0.000 2.252 556 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 556 I C 2.055 178.049 176.117 -0.205 0.000 1.102 556 I CA 1.147 62.373 61.300 -0.124 0.000 1.385 556 I CB -0.155 37.780 38.000 -0.109 0.000 1.064 556 I HN 0.083 nan 8.210 nan 0.000 0.414 557 S N 0.873 116.415 115.700 -0.264 0.000 2.359 557 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 557 S C 1.922 176.338 174.600 -0.306 0.000 1.035 557 S CA 1.345 59.305 58.200 -0.400 0.000 1.018 557 S CB -0.439 62.502 63.200 -0.431 0.000 0.876 557 S HN 0.305 nan 8.310 nan 0.000 0.448 558 L N 1.921 123.021 121.223 -0.206 0.000 2.046 558 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 558 L C 2.346 179.156 176.870 -0.099 0.000 1.077 558 L CA 1.869 56.618 54.840 -0.151 0.000 0.747 558 L CB -1.090 40.901 42.059 -0.113 0.000 0.896 558 L HN 0.243 nan 8.230 nan 0.000 0.432 559 A N -0.415 122.349 122.820 -0.094 0.000 1.902 559 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 559 A C 2.540 180.124 177.584 0.001 0.000 1.181 559 A CA 1.786 53.791 52.037 -0.055 0.000 0.623 559 A CB -0.690 18.257 19.000 -0.087 0.000 0.818 559 A HN 0.511 nan 8.150 nan 0.000 0.443 560 R N -0.377 120.083 120.500 -0.067 0.000 2.096 560 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 560 R C 2.287 178.625 176.300 0.065 0.000 1.139 560 R CA 1.675 57.754 56.100 -0.034 0.000 0.952 560 R CB -0.418 29.726 30.300 -0.261 0.000 0.854 560 R HN 0.456 nan 8.270 nan 0.000 0.436 561 A N -0.018 122.803 122.820 0.002 0.000 1.930 561 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 561 A C 2.205 179.937 177.584 0.247 0.000 1.175 561 A CA 1.367 53.462 52.037 0.098 0.000 0.627 561 A CB -0.267 18.750 19.000 0.027 0.000 0.815 561 A HN 0.244 nan 8.150 nan 0.000 0.443 562 V N -1.620 118.384 119.914 0.150 0.000 2.667 562 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 562 V C 2.251 178.436 176.094 0.151 0.000 1.065 562 V CA 1.699 64.053 62.300 0.090 0.000 1.083 562 V CB -0.945 30.852 31.823 -0.045 0.000 0.692 562 V HN 0.712 nan 8.190 nan 0.000 0.468 563 Y N 1.655 122.006 120.300 0.085 0.000 2.263 563 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 563 Y C 1.609 177.604 175.900 0.158 0.000 1.130 563 Y CA 0.937 59.096 58.100 0.098 0.000 1.179 563 Y CB 0.017 38.542 38.460 0.108 0.000 0.998 563 Y HN 0.143 nan 8.280 nan 0.000 0.532 564 K N 2.029 122.575 120.400 0.243 0.000 2.489 564 K HA -0.119 4.201 4.320 -0.000 0.000 0.278 564 K C -0.743 175.931 176.600 0.124 0.000 1.000 564 K CA 0.323 56.713 56.287 0.172 0.000 1.012 564 K CB 0.166 32.788 32.500 0.202 0.000 0.903 564 K HN 0.158 nan 8.250 nan 0.000 0.485 565 D N 3.484 123.907 120.400 0.038 0.000 2.393 565 D HA 0.300 4.940 4.640 -0.000 0.000 0.232 565 D C -1.236 175.086 176.300 0.037 0.000 1.192 565 D CA -0.252 53.782 54.000 0.058 0.000 0.882 565 D CB 0.620 41.421 40.800 0.001 0.000 1.038 565 D HN 0.577 nan 8.370 nan 0.000 0.499 566 A N 3.229 126.053 122.820 0.006 0.000 2.435 566 A HA 0.479 4.799 4.320 -0.000 0.000 0.296 566 A C 0.418 177.945 177.584 -0.096 0.000 1.147 566 A CA -0.690 51.223 52.037 -0.207 0.000 0.775 566 A CB 1.330 19.955 19.000 -0.626 0.000 1.340 566 A HN 0.479 nan 8.150 nan 0.000 0.427 567 D N -0.827 119.535 120.400 -0.063 0.000 2.346 567 D HA 0.161 4.801 4.640 -0.000 0.000 0.206 567 D C -0.517 175.840 176.300 0.095 0.000 1.001 567 D CA 0.893 54.930 54.000 0.061 0.000 0.871 567 D CB 0.671 41.520 40.800 0.082 0.000 0.943 567 D HN 0.209 nan 8.370 nan 0.000 0.518 568 L N 0.634 121.832 121.223 -0.042 0.000 2.516 568 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 568 L C -2.029 174.742 176.870 -0.165 0.000 0.957 568 L CA -0.812 54.030 54.840 0.003 0.000 0.860 568 L CB 1.526 43.566 42.059 -0.031 0.000 1.265 568 L HN -0.244 nan 8.230 nan 0.000 0.403 569 Y N 5.559 125.893 120.300 0.056 0.000 2.335 569 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 569 Y C -0.291 175.649 175.900 0.066 0.000 0.987 569 Y CA -0.521 57.615 58.100 0.060 0.000 1.140 569 Y CB 1.459 39.941 38.460 0.036 0.000 1.173 569 Y HN 0.394 nan 8.280 nan 0.000 0.486 570 L N 6.088 127.432 121.223 0.202 0.000 2.283 570 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 570 L C -0.887 176.116 176.870 0.222 0.000 1.033 570 L CA -0.341 54.630 54.840 0.219 0.000 0.848 570 L CB 0.571 42.791 42.059 0.269 0.000 1.226 570 L HN 0.519 nan 8.230 nan 0.000 0.429 571 L N 3.217 124.508 121.223 0.114 0.000 2.283 571 L HA 0.332 4.672 4.340 -0.000 0.000 0.281 571 L C -0.268 176.577 176.870 -0.042 0.000 1.033 571 L CA -0.355 54.479 54.840 -0.011 0.000 0.848 571 L CB 1.322 43.347 42.059 -0.056 0.000 1.226 571 L HN 0.443 nan 8.230 nan 0.000 0.429 572 D N 2.731 123.089 120.400 -0.070 0.000 2.479 572 D HA 0.062 4.702 4.640 -0.000 0.000 0.218 572 D C 0.589 176.823 176.300 -0.111 0.000 1.131 572 D CA 0.211 54.197 54.000 -0.023 0.000 0.916 572 D CB 0.687 41.530 40.800 0.072 0.000 1.022 572 D HN 0.471 nan 8.370 nan 0.000 0.515 573 S N 4.026 119.657 115.700 -0.116 0.000 3.608 573 S HA -0.109 4.361 4.470 -0.000 0.000 0.382 573 S C -1.465 172.997 174.600 -0.230 0.000 0.945 573 S CA 0.172 58.293 58.200 -0.131 0.000 1.256 573 S CB -0.217 62.942 63.200 -0.068 0.000 0.913 573 S HN 0.526 nan 8.310 nan 0.000 0.518 574 P HA 0.082 nan 4.420 nan 0.000 0.233 574 P C 0.724 177.822 177.300 -0.338 0.000 1.167 574 P CA 0.601 63.416 63.100 -0.474 0.000 0.770 574 P CB -0.138 31.151 31.700 -0.686 0.000 0.837 575 F N -0.526 119.422 119.950 -0.002 0.000 2.695 575 F HA 0.373 4.900 4.527 -0.000 0.000 0.303 575 F C 2.337 178.147 175.800 0.016 0.000 1.091 575 F CA -0.406 57.608 58.000 0.023 0.000 1.300 575 F CB -1.195 37.843 39.000 0.063 0.000 1.071 575 F HN -0.089 nan 8.300 nan 0.000 0.578 576 G N -0.119 108.735 108.800 0.090 0.000 2.505 576 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 576 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 576 G C 1.183 176.148 174.900 0.108 0.000 1.145 576 G CA 0.986 46.092 45.100 0.009 0.000 0.761 576 G HN 0.317 nan 8.290 nan 0.000 0.571 577 Y N 0.489 120.817 120.300 0.047 0.000 2.493 577 Y HA 0.455 5.005 4.550 -0.000 0.000 0.275 577 Y C 0.976 176.898 175.900 0.036 0.000 1.183 577 Y CA -1.209 56.908 58.100 0.030 0.000 1.258 577 Y CB -0.202 38.266 38.460 0.012 0.000 1.108 577 Y HN -0.011 nan 8.280 nan 0.000 0.521 578 L N 0.923 122.273 121.223 0.211 0.000 2.334 578 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 578 L C 0.471 177.390 176.870 0.081 0.000 1.036 578 L CA -1.034 53.884 54.840 0.131 0.000 0.807 578 L CB 1.042 43.189 42.059 0.146 0.000 1.231 578 L HN 0.137 nan 8.230 nan 0.000 0.438 579 D N 1.239 121.663 120.400 0.040 0.000 2.368 579 D HA -0.008 4.632 4.640 -0.000 0.000 0.240 579 D C 1.180 177.475 176.300 -0.007 0.000 1.169 579 D CA -0.399 53.608 54.000 0.013 0.000 0.906 579 D CB 1.917 42.716 40.800 -0.001 0.000 1.187 579 D HN 0.387 nan 8.370 nan 0.000 0.435 580 V N -1.358 118.542 119.914 -0.023 0.000 2.594 580 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 580 V C 2.813 178.872 176.094 -0.059 0.000 1.069 580 V CA 1.917 64.188 62.300 -0.049 0.000 1.082 580 V CB -1.468 30.323 31.823 -0.053 0.000 0.680 580 V HN 0.625 nan 8.190 nan 0.000 0.469 581 L N 0.207 121.404 121.223 -0.044 0.000 2.095 581 L HA 0.029 4.369 4.340 -0.000 0.000 0.204 581 L C 2.700 179.541 176.870 -0.050 0.000 1.080 581 L CA 2.726 57.540 54.840 -0.043 0.000 0.759 581 L CB -2.056 39.984 42.059 -0.032 0.000 0.914 581 L HN 0.481 nan 8.230 nan 0.000 0.439 582 T N -0.930 113.599 114.554 -0.042 0.000 2.777 582 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 582 T C 1.806 176.454 174.700 -0.086 0.000 1.040 582 T CA 1.477 63.553 62.100 -0.040 0.000 1.141 582 T CB -0.219 68.643 68.868 -0.009 0.000 0.868 582 T HN 0.792 nan 8.240 nan 0.000 0.444 583 E N 1.221 121.344 120.200 -0.128 0.000 2.058 583 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 583 E C 2.408 178.784 176.600 -0.375 0.000 0.997 583 E CA 1.514 57.705 56.400 -0.349 0.000 0.801 583 E CB -0.078 29.459 29.700 -0.271 0.000 0.746 583 E HN 0.251 nan 8.360 nan 0.000 0.450 584 K N 0.421 120.719 120.400 -0.169 0.000 2.032 584 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 584 K C 1.917 178.489 176.600 -0.047 0.000 1.048 584 K CA 2.003 58.250 56.287 -0.067 0.000 0.927 584 K CB -0.448 32.028 32.500 -0.039 0.000 0.712 584 K HN 0.443 nan 8.250 nan 0.000 0.441 585 E N -0.261 119.898 120.200 -0.069 0.000 2.077 585 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 585 E C 2.141 178.701 176.600 -0.066 0.000 0.989 585 E CA 1.722 58.088 56.400 -0.056 0.000 0.800 585 E CB -0.208 29.464 29.700 -0.048 0.000 0.746 585 E HN 0.472 nan 8.360 nan 0.000 0.452 586 I N 0.279 120.800 120.570 -0.082 0.000 2.286 586 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 586 I C 2.248 178.349 176.117 -0.025 0.000 1.104 586 I CA 0.704 61.984 61.300 -0.032 0.000 1.397 586 I CB -0.189 37.852 38.000 0.070 0.000 1.072 586 I HN 0.081 nan 8.210 nan 0.000 0.417 587 F N 2.098 121.857 119.950 -0.318 0.000 2.161 587 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 587 F C 2.369 178.075 175.800 -0.157 0.000 1.089 587 F CA 1.775 59.610 58.000 -0.275 0.000 1.282 587 F CB -0.020 38.643 39.000 -0.561 0.000 1.010 587 F HN 0.033 nan 8.300 nan 0.000 0.485 588 E N -0.371 119.703 120.200 -0.211 0.000 2.028 588 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 588 E C 2.324 178.789 176.600 -0.225 0.000 0.984 588 E CA 1.442 57.693 56.400 -0.248 0.000 0.800 588 E CB -0.274 29.373 29.700 -0.089 0.000 0.758 588 E HN 0.298 nan 8.360 nan 0.000 0.448 589 S N 0.021 115.632 115.700 -0.148 0.000 2.387 589 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 589 S C 1.953 176.472 174.600 -0.135 0.000 1.026 589 S CA 0.623 58.749 58.200 -0.124 0.000 0.972 589 S CB -0.102 63.045 63.200 -0.089 0.000 0.814 589 S HN 0.372 nan 8.310 nan 0.000 0.477 590 C N 0.701 119.925 119.300 -0.128 0.000 2.823 590 C HA 0.183 4.643 4.460 -0.000 0.000 0.284 590 C C 2.585 177.474 174.990 -0.168 0.000 1.358 590 C CA 0.240 59.188 59.018 -0.117 0.000 1.697 590 C CB -1.014 26.698 27.740 -0.045 0.000 2.137 590 C HN 0.352 nan 8.230 nan 0.000 0.564 591 V N 0.564 120.368 119.914 -0.184 0.000 2.343 591 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 591 V C 2.477 178.370 176.094 -0.335 0.000 1.051 591 V CA 2.406 64.565 62.300 -0.235 0.000 1.036 591 V CB -0.876 30.847 31.823 -0.167 0.000 0.654 591 V HN 0.786 nan 8.190 nan 0.000 0.451 592 C N -1.153 117.864 119.300 -0.473 0.000 2.504 592 C HA 0.071 4.531 4.460 -0.000 0.000 0.279 592 C C 2.564 177.412 174.990 -0.236 0.000 1.358 592 C CA 0.368 59.144 59.018 -0.403 0.000 1.747 592 C CB -0.471 26.953 27.740 -0.525 0.000 2.037 592 C HN 0.542 nan 8.230 nan 0.000 0.503 593 K N -0.104 120.171 120.400 -0.208 0.000 2.274 593 K HA 0.139 4.459 4.320 -0.000 0.000 0.219 593 K C 1.730 178.256 176.600 -0.124 0.000 1.058 593 K CA 0.165 56.366 56.287 -0.143 0.000 0.920 593 K CB -0.603 31.822 32.500 -0.126 0.000 1.124 593 K HN 0.060 nan 8.250 nan 0.000 0.464 594 L N 1.546 122.691 121.223 -0.132 0.000 2.079 594 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 594 L C 1.669 178.454 176.870 -0.142 0.000 1.081 594 L CA 1.831 56.596 54.840 -0.124 0.000 0.752 594 L CB -0.170 41.809 42.059 -0.133 0.000 0.896 594 L HN 0.226 nan 8.230 nan 0.000 0.433 595 M N -1.585 117.908 119.600 -0.177 0.000 2.493 595 M HA 0.204 4.684 4.480 -0.000 0.000 0.244 595 M C 1.796 178.013 176.300 -0.139 0.000 1.182 595 M CA 0.385 55.560 55.300 -0.208 0.000 0.981 595 M CB -0.061 32.363 32.600 -0.293 0.000 1.551 595 M HN 0.261 nan 8.290 nan 0.000 0.476 596 A N 1.575 124.329 122.820 -0.110 0.000 1.948 596 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 596 A C 1.571 179.130 177.584 -0.042 0.000 1.177 596 A CA 1.870 53.859 52.037 -0.079 0.000 0.636 596 A CB -0.695 18.263 19.000 -0.070 0.000 0.815 596 A HN 0.648 nan 8.150 nan 0.000 0.449 597 N N -0.843 117.838 118.700 -0.031 0.000 2.235 597 N HA 0.083 4.823 4.740 -0.000 0.000 0.209 597 N C -0.513 175.012 175.510 0.025 0.000 1.122 597 N CA -0.102 52.949 53.050 0.001 0.000 0.845 597 N CB 0.454 38.944 38.487 0.006 0.000 1.004 597 N HN 0.161 nan 8.380 nan 0.000 0.499 598 K N 0.786 121.196 120.400 0.015 0.000 2.110 598 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 598 K C -0.162 176.507 176.600 0.115 0.000 0.975 598 K CA -0.299 56.038 56.287 0.084 0.000 0.895 598 K CB 1.254 33.760 32.500 0.011 0.000 1.060 598 K HN -0.111 nan 8.250 nan 0.000 0.448 599 T N 3.425 118.087 114.554 0.179 0.000 2.779 599 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 599 T C 0.128 174.949 174.700 0.202 0.000 0.938 599 T CA -0.294 61.904 62.100 0.162 0.000 1.119 599 T CB 0.217 69.180 68.868 0.158 0.000 0.891 599 T HN 0.252 nan 8.240 nan 0.000 0.526 600 R N 2.429 123.015 120.500 0.144 0.000 2.628 600 R HA 0.597 4.937 4.340 -0.000 0.000 0.288 600 R C -0.829 175.534 176.300 0.105 0.000 0.980 600 R CA -0.646 55.541 56.100 0.145 0.000 0.891 600 R CB 2.010 32.362 30.300 0.088 0.000 1.188 600 R HN 0.559 nan 8.270 nan 0.000 0.450 601 I N 3.869 124.499 120.570 0.099 0.000 2.382 601 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 601 I C -1.071 175.087 176.117 0.069 0.000 1.002 601 I CA -0.987 60.350 61.300 0.061 0.000 1.135 601 I CB 1.672 39.690 38.000 0.029 0.000 1.288 601 I HN 0.292 nan 8.210 nan 0.000 0.448 602 L N 8.429 129.694 121.223 0.069 0.000 2.305 602 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 602 L C -0.548 176.359 176.870 0.061 0.000 1.013 602 L CA -0.403 54.477 54.840 0.066 0.000 0.819 602 L CB 1.638 43.769 42.059 0.120 0.000 1.227 602 L HN 0.285 nan 8.230 nan 0.000 0.417 603 V N 4.890 124.827 119.914 0.038 0.000 2.427 603 V HA 0.546 4.666 4.120 -0.000 0.000 0.268 603 V C 0.375 176.500 176.094 0.052 0.000 1.046 603 V CA 0.098 62.424 62.300 0.043 0.000 0.970 603 V CB 0.542 32.389 31.823 0.040 0.000 1.001 603 V HN 0.911 nan 8.190 nan 0.000 0.476 604 T N 2.954 117.554 114.554 0.076 0.000 3.047 604 T HA 0.290 4.640 4.350 -0.000 0.000 0.340 604 T C 0.257 174.983 174.700 0.043 0.000 1.421 604 T CA -0.255 61.906 62.100 0.102 0.000 1.090 604 T CB 1.865 70.885 68.868 0.252 0.000 1.292 604 T HN 0.473 nan 8.240 nan 0.000 0.480 605 S N 1.948 117.641 115.700 -0.011 0.000 2.559 605 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 605 S C 0.455 174.976 174.600 -0.132 0.000 1.000 605 S CA -0.402 57.763 58.200 -0.058 0.000 0.948 605 S CB 0.124 63.286 63.200 -0.063 0.000 0.870 605 S HN 0.613 nan 8.310 nan 0.000 0.497 606 K N 1.551 121.818 120.400 -0.223 0.000 2.416 606 K HA 0.148 4.468 4.320 -0.000 0.000 0.283 606 K C 1.148 177.546 176.600 -0.336 0.000 1.037 606 K CA -0.042 56.007 56.287 -0.396 0.000 0.995 606 K CB 0.358 32.339 32.500 -0.865 0.000 0.938 606 K HN -0.035 nan 8.250 nan 0.000 0.475 607 M N 4.618 124.071 119.600 -0.245 0.000 2.229 607 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 607 M C 1.994 178.148 176.300 -0.243 0.000 1.063 607 M CA 2.454 57.654 55.300 -0.166 0.000 1.114 607 M CB -0.316 32.234 32.600 -0.083 0.000 1.387 607 M HN 0.848 nan 8.290 nan 0.000 0.420 608 E N -0.913 119.119 120.200 -0.280 0.000 2.110 608 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 608 E C 1.730 178.204 176.600 -0.210 0.000 0.988 608 E CA 2.187 58.443 56.400 -0.240 0.000 0.804 608 E CB -1.526 28.054 29.700 -0.200 0.000 0.745 608 E HN 0.888 nan 8.360 nan 0.000 0.458 609 H N -1.023 117.776 119.070 -0.451 0.000 2.395 609 H HA 0.091 4.646 4.556 -0.000 0.000 0.299 609 H C 2.246 177.448 175.328 -0.211 0.000 1.070 609 H CA 0.679 56.384 56.048 -0.571 0.000 1.356 609 H CB 0.215 29.560 29.762 -0.695 0.000 1.401 609 H HN 0.276 nan 8.280 nan 0.000 0.524 610 L N 1.312 122.479 121.223 -0.093 0.000 2.083 610 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 610 L C 2.213 178.901 176.870 -0.304 0.000 1.083 610 L CA 1.521 56.313 54.840 -0.080 0.000 0.752 610 L CB -0.296 41.765 42.059 0.003 0.000 0.899 610 L HN 0.129 nan 8.230 nan 0.000 0.433 611 K N -0.854 119.133 120.400 -0.689 0.000 2.063 611 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 611 K C 2.045 178.460 176.600 -0.307 0.000 1.048 611 K CA 1.416 57.121 56.287 -0.970 0.000 0.928 611 K CB -0.071 31.976 32.500 -0.754 0.000 0.713 611 K HN 0.116 nan 8.250 nan 0.000 0.442 612 K N -0.099 120.254 120.400 -0.079 0.000 2.459 612 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 612 K C 0.591 177.250 176.600 0.099 0.000 1.030 612 K CA 0.439 56.770 56.287 0.072 0.000 1.026 612 K CB 0.270 32.919 32.500 0.248 0.000 0.809 612 K HN 0.299 nan 8.250 nan 0.000 0.504 613 A N 1.611 124.490 122.820 0.098 0.000 2.351 613 A HA 0.224 4.544 4.320 -0.000 0.000 0.257 613 A C 0.744 178.391 177.584 0.105 0.000 1.087 613 A CA -0.332 51.777 52.037 0.119 0.000 0.798 613 A CB 0.221 19.302 19.000 0.135 0.000 1.033 613 A HN 0.224 nan 8.150 nan 0.000 0.488 614 D N 0.368 120.828 120.400 0.099 0.000 2.149 614 D HA 0.027 4.667 4.640 -0.000 0.000 0.201 614 D C 0.330 176.693 176.300 0.104 0.000 0.972 614 D CA 1.449 55.504 54.000 0.092 0.000 0.835 614 D CB 0.243 41.091 40.800 0.081 0.000 0.966 614 D HN 0.525 nan 8.370 nan 0.000 0.476 615 K N -0.324 120.148 120.400 0.121 0.000 2.509 615 K HA 0.588 4.908 4.320 -0.000 0.000 0.266 615 K C -1.044 175.662 176.600 0.177 0.000 0.987 615 K CA -0.623 55.740 56.287 0.127 0.000 0.868 615 K CB 2.901 35.476 32.500 0.125 0.000 1.421 615 K HN -0.197 nan 8.250 nan 0.000 0.444 616 I N 2.227 122.937 120.570 0.234 0.000 2.582 616 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 616 I C -1.479 174.871 176.117 0.388 0.000 1.066 616 I CA -1.040 60.447 61.300 0.312 0.000 1.053 616 I CB 1.902 40.150 38.000 0.414 0.000 1.241 616 I HN 0.289 nan 8.210 nan 0.000 0.421 617 L N 7.871 129.273 121.223 0.298 0.000 2.376 617 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 617 L C -1.204 175.828 176.870 0.271 0.000 0.987 617 L CA -0.092 54.919 54.840 0.285 0.000 0.828 617 L CB 1.362 43.452 42.059 0.051 0.000 1.249 617 L HN 0.402 nan 8.230 nan 0.000 0.409 618 I N 6.089 126.888 120.570 0.382 0.000 2.339 618 I HA 0.374 4.543 4.170 -0.000 0.000 0.290 618 I C -0.565 175.769 176.117 0.362 0.000 0.994 618 I CA -0.511 61.010 61.300 0.368 0.000 1.191 618 I CB 1.395 39.695 38.000 0.501 0.000 1.343 618 I HN 0.466 nan 8.210 nan 0.000 0.458 619 L N 5.723 127.110 121.223 0.273 0.000 2.343 619 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 619 L C -0.679 176.381 176.870 0.318 0.000 1.056 619 L CA -0.690 54.300 54.840 0.250 0.000 0.804 619 L CB 1.245 43.397 42.059 0.154 0.000 1.203 619 L HN 0.539 nan 8.230 nan 0.000 0.440 620 H N 1.617 120.778 119.070 0.151 0.000 2.934 620 H HA 0.188 4.744 4.556 -0.000 0.000 0.340 620 H C -0.785 174.566 175.328 0.038 0.000 1.008 620 H CA -0.675 55.418 56.048 0.076 0.000 1.317 620 H CB 1.009 30.758 29.762 -0.021 0.000 1.670 620 H HN 0.653 nan 8.280 nan 0.000 0.516 621 E N 3.575 123.539 120.200 -0.393 0.000 2.328 621 E HA -0.271 4.079 4.350 -0.000 0.000 0.233 621 E C 0.886 177.424 176.600 -0.103 0.000 1.219 621 E CA 0.919 57.154 56.400 -0.274 0.000 0.717 621 E CB -1.305 28.193 29.700 -0.337 0.000 1.210 621 E HN 1.176 nan 8.360 nan 0.000 0.381 622 G N -0.686 108.087 108.800 -0.044 0.000 2.205 622 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.261 622 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.261 622 G C 0.267 175.164 174.900 -0.006 0.000 0.980 622 G CA 0.631 45.716 45.100 -0.026 0.000 0.632 622 G HN 1.000 nan 8.290 nan 0.000 0.533 623 S N -0.964 114.756 115.700 0.032 0.000 2.664 623 S HA 0.773 5.243 4.470 -0.000 0.000 0.304 623 S C 0.035 174.711 174.600 0.128 0.000 1.099 623 S CA 0.435 58.671 58.200 0.061 0.000 1.003 623 S CB 2.093 65.329 63.200 0.060 0.000 1.092 623 S HN 1.337 nan 8.310 nan 0.000 0.525 624 S N 0.423 116.194 115.700 0.119 0.000 2.474 624 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 624 S C 0.130 174.862 174.600 0.220 0.000 1.227 624 S CA -0.572 57.726 58.200 0.163 0.000 1.050 624 S CB -0.197 63.064 63.200 0.103 0.000 0.939 624 S HN 0.801 nan 8.310 nan 0.000 0.490 625 Y N 5.878 126.293 120.300 0.192 0.000 2.389 625 Y HA 0.402 4.952 4.550 0.000 0.000 0.292 625 Y C -0.100 175.976 175.900 0.293 0.000 1.117 625 Y CA 0.136 58.367 58.100 0.218 0.000 1.195 625 Y CB 0.343 38.959 38.460 0.259 0.000 1.076 625 Y HN 0.695 nan 8.280 nan 0.000 0.548 626 F N 0.604 120.643 119.950 0.148 0.000 2.608 626 F HA 0.425 4.952 4.527 -0.000 0.000 0.309 626 F C -2.249 173.682 175.800 0.219 0.000 1.103 626 F CA -1.397 56.645 58.000 0.071 0.000 0.954 626 F CB 1.356 40.411 39.000 0.092 0.000 1.267 626 F HN -0.143 nan 8.300 nan 0.000 0.444 627 Y N 4.927 124.731 120.300 -0.827 0.000 2.361 627 Y HA 0.745 5.295 4.550 -0.000 0.000 0.328 627 Y C -0.588 174.791 175.900 -0.868 0.000 1.044 627 Y CA -0.311 57.436 58.100 -0.588 0.000 1.085 627 Y CB 1.631 39.973 38.460 -0.196 0.000 1.194 627 Y HN 1.033 nan 8.280 nan 0.000 0.438 628 G N 2.316 110.486 108.800 -1.050 0.000 2.344 628 G HA2 0.352 4.312 3.960 -0.000 0.000 0.282 628 G HA3 0.352 4.312 3.960 -0.000 0.000 0.282 628 G C -0.921 173.945 174.900 -0.056 0.000 1.281 628 G CA -0.304 44.381 45.100 -0.693 0.000 0.877 628 G HN 0.904 nan 8.290 nan 0.000 0.494 629 T N -1.760 112.840 114.554 0.076 0.000 2.847 629 T HA 0.504 4.854 4.350 -0.000 0.000 0.279 629 T C 1.143 176.018 174.700 0.293 0.000 0.984 629 T CA 0.317 62.522 62.100 0.176 0.000 0.988 629 T CB 1.347 70.277 68.868 0.103 0.000 1.040 629 T HN 0.892 nan 8.240 nan 0.000 0.528 630 F N 1.117 121.129 119.950 0.102 0.000 2.171 630 F HA -0.015 4.511 4.527 -0.000 0.000 0.300 630 F C 2.601 178.412 175.800 0.020 0.000 1.090 630 F CA 1.659 59.683 58.000 0.041 0.000 1.293 630 F CB -0.806 38.209 39.000 0.026 0.000 1.013 630 F HN 0.611 nan 8.300 nan 0.000 0.486 631 S N 0.056 115.762 115.700 0.009 0.000 2.368 631 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 631 S C 1.825 176.364 174.600 -0.102 0.000 1.030 631 S CA 1.559 59.706 58.200 -0.088 0.000 0.999 631 S CB -0.440 62.770 63.200 0.017 0.000 0.844 631 S HN 0.509 nan 8.310 nan 0.000 0.459 632 E N 0.401 120.609 120.200 0.012 0.000 2.153 632 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 632 E C 1.975 178.624 176.600 0.080 0.000 0.988 632 E CA 0.719 57.177 56.400 0.096 0.000 0.811 632 E CB -0.154 29.660 29.700 0.190 0.000 0.746 632 E HN 0.267 nan 8.360 nan 0.000 0.466 633 L N 1.038 122.166 121.223 -0.159 0.000 2.095 633 L HA -0.160 4.180 4.340 -0.000 0.000 0.204 633 L C 2.605 179.188 176.870 -0.479 0.000 1.080 633 L CA 2.306 56.777 54.840 -0.615 0.000 0.759 633 L CB -0.850 40.670 42.059 -0.899 0.000 0.914 633 L HN 0.066 nan 8.230 nan 0.000 0.439 634 Q N -0.184 119.270 119.800 -0.578 0.000 2.135 634 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 634 Q C 2.020 177.877 176.000 -0.240 0.000 0.981 634 Q CA 2.114 57.637 55.803 -0.466 0.000 0.856 634 Q CB -2.250 26.181 28.738 -0.511 0.000 0.902 634 Q HN 0.783 nan 8.270 nan 0.000 0.425 635 N N -0.638 117.956 118.700 -0.176 0.000 2.520 635 N HA 0.407 5.147 4.740 -0.000 0.000 0.185 635 N C 1.057 176.527 175.510 -0.068 0.000 1.068 635 N CA 1.601 54.596 53.050 -0.092 0.000 0.911 635 N CB -0.660 37.795 38.487 -0.052 0.000 0.961 635 N HN 1.126 nan 8.380 nan 0.000 0.446 640 F N 1.432 121.382 119.950 0.001 0.000 2.154 640 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 640 F C 2.503 178.205 175.800 -0.162 0.000 1.087 640 F CA 3.171 61.078 58.000 -0.156 0.000 1.274 640 F CB 0.066 38.815 39.000 -0.419 0.000 1.009 640 F HN 0.424 nan 8.300 nan 0.000 0.485 641 S N -0.106 115.435 115.700 -0.264 0.000 2.382 641 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 641 S C 1.977 176.411 174.600 -0.277 0.000 1.027 641 S CA 1.318 59.316 58.200 -0.336 0.000 0.991 641 S CB -1.156 61.972 63.200 -0.121 0.000 0.823 641 S HN 0.519 nan 8.310 nan 0.000 0.469 642 S N 1.008 116.604 115.700 -0.174 0.000 2.481 642 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 642 S C 1.745 176.258 174.600 -0.144 0.000 0.996 642 S CA 0.545 58.669 58.200 -0.127 0.000 0.942 642 S CB -0.290 62.865 63.200 -0.075 0.000 0.768 642 S HN 0.522 nan 8.310 nan 0.000 0.520 643 K N 1.038 121.321 120.400 -0.194 0.000 2.098 643 K HA 0.314 4.634 4.320 -0.000 0.000 0.203 643 K C 1.932 178.379 176.600 -0.255 0.000 1.051 643 K CA 0.694 56.876 56.287 -0.176 0.000 0.957 643 K CB -1.027 31.408 32.500 -0.109 0.000 0.738 643 K HN 0.427 nan 8.250 nan 0.000 0.447 644 L N 0.369 121.311 121.223 -0.469 0.000 2.217 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