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 1q3h_1_C DATA FIRST_RESID 388 DATA SEQUENCE STTGIIMENV TAFWEEGFGE LLEKVXXXXX XXXXXXXXXX XXFSHLCLVG DATA SEQUENCE NPVLKNINLN IEKGEMLAIT GSTGSGKTSL LMLILGELEA SEGIIKHSGR DATA SEQUENCE VSFCSQFSWI MPGTIKENII FGVSYDEYRY KSVVKACQLQ QDITKFAEQD DATA SEQUENCE NTVLGEGGVT LSGGQRARIS LARAVYKDAD LYLLDSPFGY LDVFTEEQVF DATA SEQUENCE ESCVCKLMAN KTRILVTSKM EHLRKADKIL ILHQGSSYFY GTFSELQSLR DATA SEQUENCE PDFSSKLMGY DTFDQFTEER RSSILTETLR RFS 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 388 S HA 0.000 nan 4.470 nan 0.000 0.327 388 S C 0.000 174.633 174.600 0.055 0.000 1.055 388 S CA 0.000 58.223 58.200 0.038 0.000 1.107 388 S CB 0.000 63.216 63.200 0.027 0.000 0.593 389 T N -1.557 113.029 114.554 0.053 0.000 2.887 389 T HA 0.851 5.201 4.350 -0.000 0.000 0.292 389 T C -0.510 174.222 174.700 0.053 0.000 1.087 389 T CA -0.572 61.567 62.100 0.065 0.000 1.009 389 T CB 1.893 70.806 68.868 0.076 0.000 1.203 389 T HN 1.085 nan 8.240 nan 0.000 0.518 390 T N -0.375 114.215 114.554 0.059 0.000 2.907 390 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 390 T C 0.526 175.266 174.700 0.065 0.000 1.043 390 T CA -0.107 62.031 62.100 0.062 0.000 1.003 390 T CB 0.929 69.846 68.868 0.082 0.000 1.084 390 T HN 1.102 nan 8.240 nan 0.000 0.483 391 G N 1.893 110.731 108.800 0.063 0.000 2.562 391 G HA2 0.619 4.579 3.960 -0.000 0.000 0.275 391 G HA3 0.619 4.579 3.960 -0.000 0.000 0.275 391 G C -0.976 173.971 174.900 0.079 0.000 1.196 391 G CA -0.560 44.577 45.100 0.063 0.000 0.908 391 G HN 0.879 nan 8.290 nan 0.000 0.524 392 I N -0.267 120.341 120.570 0.064 0.000 2.571 392 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 392 I C -1.214 174.927 176.117 0.040 0.000 1.115 392 I CA -0.999 60.340 61.300 0.066 0.000 1.045 392 I CB 1.644 39.641 38.000 -0.005 0.000 1.238 392 I HN 0.305 nan 8.210 nan 0.000 0.424 393 I N 7.762 128.356 120.570 0.041 0.000 2.465 393 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 393 I C -0.726 175.380 176.117 -0.019 0.000 1.014 393 I CA -0.595 60.705 61.300 0.001 0.000 1.093 393 I CB 2.031 40.033 38.000 0.003 0.000 1.267 393 I HN 0.459 nan 8.210 nan 0.000 0.431 394 M N 5.604 125.162 119.600 -0.070 0.000 2.190 394 M HA 0.402 4.882 4.480 -0.000 0.000 0.312 394 M C -0.968 175.267 176.300 -0.108 0.000 0.990 394 M CA -0.473 54.774 55.300 -0.088 0.000 0.927 394 M CB 2.017 34.547 32.600 -0.116 0.000 1.571 394 M HN 0.461 nan 8.290 nan 0.000 0.427 395 E N 2.756 122.906 120.200 -0.084 0.000 2.145 395 E HA 0.191 4.541 4.350 -0.000 0.000 0.262 395 E C -0.379 176.173 176.600 -0.080 0.000 0.883 395 E CA -0.301 56.051 56.400 -0.080 0.000 0.748 395 E CB 0.974 30.641 29.700 -0.055 0.000 1.140 395 E HN 0.733 nan 8.360 nan 0.000 0.417 396 N N 2.477 121.123 118.700 -0.089 0.000 2.705 396 N HA -0.189 4.551 4.740 -0.000 0.000 0.255 396 N C -0.983 174.470 175.510 -0.095 0.000 1.008 396 N CA -0.166 52.835 53.050 -0.082 0.000 0.742 396 N CB -0.228 38.223 38.487 -0.059 0.000 0.906 396 N HN 0.118 nan 8.380 nan 0.000 0.541 397 V N 1.542 121.387 119.914 -0.115 0.000 2.488 397 V HA 0.273 4.393 4.120 -0.000 0.000 0.277 397 V C 0.789 176.778 176.094 -0.176 0.000 1.046 397 V CA 0.219 62.438 62.300 -0.136 0.000 0.986 397 V CB 1.622 33.366 31.823 -0.133 0.000 0.989 397 V HN 0.243 nan 8.190 nan 0.000 0.475 398 T N 4.336 118.750 114.554 -0.234 0.000 2.848 398 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 398 T C -0.318 174.074 174.700 -0.514 0.000 0.995 398 T CA -0.324 61.551 62.100 -0.375 0.000 0.970 398 T CB 1.646 70.259 68.868 -0.426 0.000 0.976 398 T HN 0.913 nan 8.240 nan 0.000 0.441 399 A N 2.991 125.479 122.820 -0.553 0.000 2.356 399 A HA 0.866 5.186 4.320 -0.000 0.000 0.310 399 A C -1.252 175.989 177.584 -0.573 0.000 1.075 399 A CA -0.612 51.112 52.037 -0.522 0.000 0.746 399 A CB 0.686 19.440 19.000 -0.410 0.000 1.221 399 A HN 0.648 nan 8.150 nan 0.000 0.443 400 F N 0.095 119.947 119.950 -0.163 0.000 2.432 400 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 400 F C 0.028 175.749 175.800 -0.133 0.000 1.076 400 F CA -0.684 57.269 58.000 -0.078 0.000 1.018 400 F CB 0.933 39.936 39.000 0.006 0.000 1.201 400 F HN 0.639 nan 8.300 nan 0.000 0.489 401 W N 2.876 124.285 121.300 0.182 0.000 2.347 401 W HA 0.173 4.832 4.660 -0.000 0.000 0.333 401 W C 0.097 176.674 176.519 0.097 0.000 1.383 401 W CA 0.243 57.663 57.345 0.125 0.000 1.283 401 W CB 0.112 29.680 29.460 0.181 0.000 1.253 401 W HN 0.253 nan 8.180 nan 0.000 0.563 402 E N 2.661 123.013 120.200 0.253 0.000 2.288 402 E HA 0.198 4.548 4.350 -0.000 0.000 0.268 402 E C -0.732 176.012 176.600 0.241 0.000 0.885 402 E CA -1.103 55.410 56.400 0.188 0.000 0.767 402 E CB 1.574 31.313 29.700 0.065 0.000 1.220 402 E HN 0.428 nan 8.360 nan 0.000 0.427 403 E N 0.001 120.308 120.200 0.180 0.000 2.452 403 E HA 0.228 4.578 4.350 -0.000 0.000 0.261 403 E C 0.833 177.519 176.600 0.144 0.000 0.987 403 E CA 1.074 57.573 56.400 0.165 0.000 0.926 403 E CB 0.339 30.103 29.700 0.106 0.000 0.934 403 E HN 0.839 nan 8.360 nan 0.000 0.452 404 G N 2.915 111.795 108.800 0.134 0.000 2.308 404 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.221 404 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.221 404 G C 0.667 175.602 174.900 0.058 0.000 1.032 404 G CA 0.209 45.359 45.100 0.083 0.000 0.623 404 G HN 0.630 nan 8.290 nan 0.000 0.506 405 F N 2.377 122.300 119.950 -0.044 0.000 2.134 405 F HA 0.159 4.686 4.527 -0.000 0.000 0.299 405 F C 2.483 178.147 175.800 -0.227 0.000 1.097 405 F CA 2.541 60.467 58.000 -0.123 0.000 1.264 405 F CB -0.268 38.641 39.000 -0.152 0.000 1.001 405 F HN 0.253 nan 8.300 nan 0.000 0.479 406 G N 0.193 108.721 108.800 -0.453 0.000 2.422 406 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 406 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 406 G C 1.392 175.714 174.900 -0.964 0.000 1.146 406 G CA 0.856 45.133 45.100 -1.372 0.000 0.769 406 G HN 0.431 nan 8.290 nan 0.000 0.547 407 E N 0.793 120.739 120.200 -0.423 0.000 2.110 407 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 407 E C 2.412 178.913 176.600 -0.164 0.000 0.988 407 E CA 0.289 56.610 56.400 -0.131 0.000 0.804 407 E CB -0.705 28.980 29.700 -0.025 0.000 0.745 407 E HN 0.400 nan 8.360 nan 0.000 0.458 408 L N 0.990 122.073 121.223 -0.233 0.000 2.046 408 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 408 L C 2.378 179.096 176.870 -0.254 0.000 1.077 408 L CA 1.251 55.967 54.840 -0.207 0.000 0.747 408 L CB -0.516 41.433 42.059 -0.183 0.000 0.896 408 L HN 0.141 nan 8.230 nan 0.000 0.432 409 L N -0.222 120.739 121.223 -0.436 0.000 2.131 409 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 409 L C 2.432 179.221 176.870 -0.135 0.000 1.092 409 L CA 1.219 55.867 54.840 -0.321 0.000 0.759 409 L CB -0.334 41.458 42.059 -0.445 0.000 0.903 409 L HN 0.353 nan 8.230 nan 0.000 0.435 410 E N 0.152 120.284 120.200 -0.113 0.000 2.274 410 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 410 E C 0.894 177.467 176.600 -0.046 0.000 0.996 410 E CA 0.499 56.897 56.400 -0.004 0.000 0.840 410 E CB 0.327 30.079 29.700 0.087 0.000 0.772 410 E HN 0.297 nan 8.360 nan 0.000 0.491 411 K N 0.745 121.099 120.400 -0.077 0.000 3.041 411 K HA 0.162 4.482 4.320 -0.000 0.000 0.243 411 K C -0.895 175.650 176.600 -0.093 0.000 1.167 411 K CA -0.161 56.070 56.287 -0.094 0.000 1.235 411 K CB 0.781 33.233 32.500 -0.079 0.000 1.205 411 K HN -0.079 nan 8.250 nan 0.000 0.448 431 S N -0.310 115.405 115.700 0.025 0.000 2.383 431 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 431 S C 1.665 176.179 174.600 -0.143 0.000 1.030 431 S CA 2.094 60.257 58.200 -0.061 0.000 1.002 431 S CB -0.309 62.803 63.200 -0.148 0.000 0.829 431 S HN 0.527 nan 8.310 nan 0.000 0.467 432 H N 0.313 119.341 119.070 -0.070 0.000 2.395 432 H HA 0.151 4.707 4.556 -0.000 0.000 0.299 432 H C 1.921 177.188 175.328 -0.102 0.000 1.070 432 H CA 1.233 57.233 56.048 -0.081 0.000 1.356 432 H CB -0.023 29.678 29.762 -0.101 0.000 1.401 432 H HN 0.258 nan 8.280 nan 0.000 0.524 433 L N -0.645 120.527 121.223 -0.085 0.000 2.191 433 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 433 L C 1.955 178.819 176.870 -0.010 0.000 1.103 433 L CA 0.607 55.316 54.840 -0.217 0.000 0.769 433 L CB -0.191 41.351 42.059 -0.863 0.000 0.908 433 L HN 0.471 nan 8.230 nan 0.000 0.438 434 C N -1.177 118.155 119.300 0.054 0.000 2.492 434 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 434 C C 2.583 177.614 174.990 0.068 0.000 1.335 434 C CA -0.244 58.858 59.018 0.139 0.000 1.734 434 C CB -0.374 27.459 27.740 0.155 0.000 2.027 434 C HN 0.358 nan 8.230 nan 0.000 0.496 435 L N 0.872 122.112 121.223 0.029 0.000 2.005 435 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 435 L C 2.525 179.407 176.870 0.019 0.000 1.072 435 L CA 1.831 56.679 54.840 0.015 0.000 0.744 435 L CB -0.812 41.248 42.059 0.002 0.000 0.895 435 L HN 0.145 nan 8.230 nan 0.000 0.433 436 V N -0.142 119.793 119.914 0.036 0.000 2.720 436 V HA 0.003 4.123 4.120 -0.000 0.000 0.256 436 V C 1.356 177.453 176.094 0.006 0.000 1.082 436 V CA 1.021 63.337 62.300 0.026 0.000 1.101 436 V CB -1.393 30.452 31.823 0.036 0.000 0.693 436 V HN 0.710 nan 8.190 nan 0.000 0.479 437 G N 1.683 110.491 108.800 0.014 0.000 2.401 437 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.283 437 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.283 437 G C -0.325 174.577 174.900 0.004 0.000 1.117 437 G CA -0.042 45.022 45.100 -0.060 0.000 1.051 437 G HN 0.531 nan 8.290 nan 0.000 0.510 438 N N 1.488 120.329 118.700 0.234 0.000 2.362 438 N HA 0.475 5.215 4.740 -0.000 0.000 0.298 438 N C -2.714 173.198 175.510 0.670 0.000 1.048 438 N CA -1.488 51.794 53.050 0.388 0.000 0.858 438 N CB 2.741 41.408 38.487 0.301 0.000 1.218 438 N HN 0.165 nan 8.380 nan 0.000 0.488 439 P HA -0.022 nan 4.420 nan 0.000 0.268 439 P C 0.754 178.176 177.300 0.203 0.000 1.204 439 P CA -0.098 63.169 63.100 0.277 0.000 0.768 439 P CB 1.458 33.194 31.700 0.060 0.000 0.842 440 V N 3.949 123.802 119.914 -0.102 0.000 2.535 440 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 440 V C 0.780 176.816 176.094 -0.097 0.000 1.045 440 V CA 1.351 63.544 62.300 -0.180 0.000 1.058 440 V CB -0.238 31.211 31.823 -0.624 0.000 0.689 440 V HN 0.356 nan 8.190 nan 0.000 0.461 441 L N 0.344 121.462 121.223 -0.175 0.000 2.409 441 L HA 0.565 4.905 4.340 -0.000 0.000 0.262 441 L C -0.785 175.979 176.870 -0.176 0.000 0.992 441 L CA -0.480 54.277 54.840 -0.139 0.000 0.817 441 L CB 2.157 44.121 42.059 -0.158 0.000 1.350 441 L HN -0.067 nan 8.230 nan 0.000 0.411 442 K N 2.341 122.673 120.400 -0.113 0.000 2.535 442 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 442 K C -0.916 175.635 176.600 -0.081 0.000 0.948 442 K CA -0.583 55.638 56.287 -0.109 0.000 0.796 442 K CB 1.143 33.617 32.500 -0.044 0.000 1.216 442 K HN 0.645 nan 8.250 nan 0.000 0.432 443 N N 3.202 121.845 118.700 -0.096 0.000 2.688 443 N HA -0.195 4.545 4.740 -0.000 0.000 0.258 443 N C -0.709 174.748 175.510 -0.087 0.000 1.016 443 N CA 0.853 53.856 53.050 -0.078 0.000 0.747 443 N CB -0.804 37.656 38.487 -0.045 0.000 0.895 443 N HN 0.481 nan 8.380 nan 0.000 0.543 444 I N 0.779 121.282 120.570 -0.112 0.000 2.371 444 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 444 I C 0.617 176.632 176.117 -0.171 0.000 1.028 444 I CA -0.053 61.169 61.300 -0.130 0.000 1.345 444 I CB 0.830 38.755 38.000 -0.125 0.000 1.407 444 I HN 0.070 nan 8.210 nan 0.000 0.501 445 N N 7.552 126.106 118.700 -0.244 0.000 2.296 445 N HA 0.728 5.468 4.740 -0.000 0.000 0.294 445 N C -1.088 174.027 175.510 -0.657 0.000 1.033 445 N CA -0.435 52.418 53.050 -0.328 0.000 0.839 445 N CB 2.978 41.313 38.487 -0.253 0.000 1.395 445 N HN 0.378 nan 8.380 nan 0.000 0.479 446 L N -0.090 120.798 121.223 -0.558 0.000 2.582 446 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 446 L C -0.974 175.761 176.870 -0.226 0.000 0.974 446 L CA -0.859 53.533 54.840 -0.746 0.000 0.851 446 L CB 1.762 43.498 42.059 -0.539 0.000 1.424 446 L HN 0.377 nan 8.230 nan 0.000 0.412 447 N N 1.450 120.157 118.700 0.012 0.000 2.609 447 N HA 0.673 5.413 4.740 -0.000 0.000 0.268 447 N C -1.673 173.920 175.510 0.137 0.000 1.106 447 N CA -0.400 52.696 53.050 0.077 0.000 0.823 447 N CB 0.967 39.504 38.487 0.083 0.000 1.263 447 N HN 0.658 nan 8.380 nan 0.000 0.533 448 I N 2.258 122.887 120.570 0.097 0.000 2.339 448 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 448 I C 0.343 176.505 176.117 0.075 0.000 0.994 448 I CA -0.653 60.708 61.300 0.101 0.000 1.191 448 I CB 1.137 39.193 38.000 0.094 0.000 1.343 448 I HN 0.439 nan 8.210 nan 0.000 0.458 449 E N 5.026 125.268 120.200 0.070 0.000 2.374 449 E HA 0.198 4.548 4.350 -0.000 0.000 0.260 449 E C -0.120 176.513 176.600 0.055 0.000 1.101 449 E CA -0.706 55.727 56.400 0.056 0.000 0.907 449 E CB 1.012 30.741 29.700 0.048 0.000 1.014 449 E HN 0.300 nan 8.360 nan 0.000 0.427 450 K N 0.103 120.533 120.400 0.049 0.000 2.504 450 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 450 K C 0.977 177.607 176.600 0.049 0.000 1.025 450 K CA 1.243 57.561 56.287 0.050 0.000 1.093 450 K CB -0.080 32.446 32.500 0.043 0.000 0.873 450 K HN 0.821 nan 8.250 nan 0.000 0.483 451 G N 2.179 111.013 108.800 0.057 0.000 2.199 451 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 451 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 451 G C -0.065 174.863 174.900 0.046 0.000 0.982 451 G CA -0.050 45.079 45.100 0.048 0.000 0.632 451 G HN 0.625 nan 8.290 nan 0.000 0.529 452 E N 0.093 120.327 120.200 0.056 0.000 2.349 452 E HA 0.511 4.861 4.350 -0.000 0.000 0.265 452 E C 0.267 176.911 176.600 0.073 0.000 1.064 452 E CA -0.474 55.962 56.400 0.060 0.000 0.886 452 E CB 0.774 30.514 29.700 0.067 0.000 1.036 452 E HN 0.214 nan 8.360 nan 0.000 0.413 453 M N 4.083 123.729 119.600 0.076 0.000 2.149 453 M HA 0.248 4.728 4.480 -0.000 0.000 0.342 453 M C -1.415 174.958 176.300 0.122 0.000 1.068 453 M CA -0.580 54.779 55.300 0.098 0.000 0.991 453 M CB 0.739 33.393 32.600 0.091 0.000 1.596 453 M HN 0.437 nan 8.290 nan 0.000 0.439 454 L N 4.785 126.090 121.223 0.137 0.000 2.264 454 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 454 L C -0.623 176.352 176.870 0.176 0.000 1.044 454 L CA -0.234 54.702 54.840 0.159 0.000 0.807 454 L CB 1.418 43.573 42.059 0.160 0.000 1.192 454 L HN 0.874 nan 8.230 nan 0.000 0.425 455 A N 7.145 130.080 122.820 0.192 0.000 2.252 455 A HA 0.562 4.882 4.320 -0.000 0.000 0.309 455 A C -0.426 177.284 177.584 0.209 0.000 1.285 455 A CA -0.483 51.679 52.037 0.208 0.000 0.900 455 A CB 0.227 19.358 19.000 0.219 0.000 1.157 455 A HN 0.742 nan 8.150 nan 0.000 0.536 456 I N 2.594 123.281 120.570 0.195 0.000 2.321 456 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 456 I C 0.635 176.863 176.117 0.185 0.000 0.998 456 I CA 0.036 61.447 61.300 0.185 0.000 1.227 456 I CB 1.831 39.926 38.000 0.158 0.000 1.368 456 I HN 0.708 nan 8.210 nan 0.000 0.466 457 T N 3.528 118.196 114.554 0.190 0.000 2.669 457 T HA 0.937 5.287 4.350 -0.000 0.000 0.283 457 T C -0.429 174.376 174.700 0.175 0.000 1.019 457 T CA -0.057 62.153 62.100 0.184 0.000 1.039 457 T CB 1.936 70.925 68.868 0.201 0.000 1.374 457 T HN 0.933 nan 8.240 nan 0.000 0.523 458 G N 0.813 109.717 108.800 0.174 0.000 2.362 458 G HA2 0.367 4.327 3.960 -0.000 0.000 0.288 458 G HA3 0.367 4.327 3.960 -0.000 0.000 0.288 458 G C -0.543 174.458 174.900 0.168 0.000 1.305 458 G CA 0.050 45.248 45.100 0.163 0.000 0.910 458 G HN 1.344 nan 8.290 nan 0.000 0.518 459 S N -1.157 114.659 115.700 0.194 0.000 2.614 459 S HA 0.588 5.058 4.470 -0.000 0.000 0.265 459 S C 0.717 175.420 174.600 0.172 0.000 1.303 459 S CA 0.651 58.969 58.200 0.198 0.000 1.000 459 S CB 1.477 64.871 63.200 0.324 0.000 0.935 459 S HN 1.796 nan 8.310 nan 0.000 0.551 460 T N 0.468 115.107 114.554 0.142 0.000 2.867 460 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 460 T C 1.378 176.152 174.700 0.124 0.000 0.989 460 T CA 0.938 63.108 62.100 0.118 0.000 1.159 460 T CB -1.086 67.837 68.868 0.092 0.000 0.928 460 T HN 2.036 nan 8.240 nan 0.000 0.538 461 G N 3.472 112.346 108.800 0.123 0.000 2.160 461 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 461 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 461 G C 0.855 175.833 174.900 0.131 0.000 1.022 461 G CA 0.723 45.901 45.100 0.131 0.000 0.741 461 G HN 1.346 nan 8.290 nan 0.000 0.508 462 S N -1.187 114.592 115.700 0.132 0.000 2.527 462 S HA 0.428 4.898 4.470 -0.000 0.000 0.222 462 S C 1.972 176.637 174.600 0.108 0.000 0.985 462 S CA 1.132 59.404 58.200 0.119 0.000 0.921 462 S CB 0.501 63.797 63.200 0.159 0.000 0.772 462 S HN 2.290 nan 8.310 nan 0.000 0.529 463 G N 1.269 110.137 108.800 0.114 0.000 2.159 463 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.170 463 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.170 463 G C 0.652 175.602 174.900 0.084 0.000 1.007 463 G CA 0.099 45.254 45.100 0.091 0.000 0.672 463 G HN 0.444 nan 8.290 nan 0.000 0.507 464 K N -0.106 120.356 120.400 0.104 0.000 2.002 464 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 464 K C 2.492 179.156 176.600 0.107 0.000 1.048 464 K CA 1.864 58.216 56.287 0.108 0.000 0.930 464 K CB -0.331 32.244 32.500 0.124 0.000 0.714 464 K HN 0.272 nan 8.250 nan 0.000 0.438 465 T N 0.890 115.514 114.554 0.116 0.000 2.821 465 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 465 T C 2.080 176.837 174.700 0.095 0.000 1.046 465 T CA 1.322 63.497 62.100 0.125 0.000 1.139 465 T CB -0.134 68.810 68.868 0.126 0.000 0.871 465 T HN 0.133 nan 8.240 nan 0.000 0.454 466 S N 1.177 116.937 115.700 0.101 0.000 2.383 466 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 466 S C 1.887 176.500 174.600 0.022 0.000 1.026 466 S CA 0.457 58.740 58.200 0.138 0.000 0.981 466 S CB -0.417 62.861 63.200 0.131 0.000 0.818 466 S HN 0.238 nan 8.310 nan 0.000 0.472 467 L N 1.563 122.791 121.223 0.009 0.000 2.012 467 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 467 L C 1.794 178.646 176.870 -0.030 0.000 1.073 467 L CA 1.631 56.457 54.840 -0.023 0.000 0.748 467 L CB -0.807 41.256 42.059 0.007 0.000 0.891 467 L HN 0.197 nan 8.230 nan 0.000 0.431 468 L N -1.226 119.996 121.223 -0.000 0.000 2.083 468 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 468 L C 2.418 179.209 176.870 -0.131 0.000 1.083 468 L CA 1.495 56.313 54.840 -0.035 0.000 0.752 468 L CB -1.008 41.079 42.059 0.047 0.000 0.899 468 L HN 0.280 nan 8.230 nan 0.000 0.433 469 M N -1.663 117.881 119.600 -0.092 0.000 2.175 469 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 469 M C 2.294 178.536 176.300 -0.096 0.000 1.063 469 M CA 1.215 56.462 55.300 -0.087 0.000 1.119 469 M CB -1.128 31.543 32.600 0.119 0.000 1.377 469 M HN 0.210 nan 8.290 nan 0.000 0.415 470 L N 1.120 122.277 121.223 -0.111 0.000 1.971 470 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 470 L C 2.266 179.088 176.870 -0.080 0.000 1.072 470 L CA 1.916 56.678 54.840 -0.130 0.000 0.758 470 L CB -0.855 41.121 42.059 -0.138 0.000 0.889 470 L HN 0.210 nan 8.230 nan 0.000 0.433 471 I N -1.125 119.396 120.570 -0.082 0.000 2.264 471 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 471 I C 2.232 178.328 176.117 -0.035 0.000 1.111 471 I CA 1.244 62.497 61.300 -0.077 0.000 1.382 471 I CB -0.301 37.593 38.000 -0.177 0.000 1.060 471 I HN 0.273 nan 8.210 nan 0.000 0.418 472 L N 0.279 121.446 121.223 -0.093 0.000 2.552 472 L HA 0.045 4.385 4.340 -0.000 0.000 0.227 472 L C 1.611 178.456 176.870 -0.042 0.000 1.146 472 L CA 0.739 55.526 54.840 -0.089 0.000 0.858 472 L CB -0.395 41.539 42.059 -0.209 0.000 0.969 472 L HN 0.541 nan 8.230 nan 0.000 0.451 473 G N -0.576 108.203 108.800 -0.037 0.000 2.141 473 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 473 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 473 G C 0.784 175.654 174.900 -0.050 0.000 0.982 473 G CA 0.239 45.318 45.100 -0.036 0.000 0.662 473 G HN 0.320 nan 8.290 nan 0.000 0.527 474 E N -1.212 118.955 120.200 -0.056 0.000 2.400 474 E HA 0.235 4.585 4.350 -0.000 0.000 0.195 474 E C 0.717 177.288 176.600 -0.049 0.000 1.012 474 E CA 0.244 56.631 56.400 -0.021 0.000 0.875 474 E CB 0.434 30.138 29.700 0.007 0.000 0.859 474 E HN 0.514 nan 8.360 nan 0.000 0.498 475 L N 2.368 123.495 121.223 -0.160 0.000 2.362 475 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 475 L C -0.455 176.262 176.870 -0.254 0.000 0.998 475 L CA -0.679 53.942 54.840 -0.365 0.000 0.820 475 L CB 1.490 43.181 42.059 -0.614 0.000 1.270 475 L HN -0.145 nan 8.230 nan 0.000 0.415 476 E N 4.248 124.306 120.200 -0.235 0.000 2.259 476 E HA 0.444 4.794 4.350 -0.000 0.000 0.281 476 E C -0.758 175.739 176.600 -0.173 0.000 1.027 476 E CA -0.671 55.636 56.400 -0.154 0.000 0.838 476 E CB 1.445 31.086 29.700 -0.098 0.000 1.066 476 E HN 0.679 nan 8.360 nan 0.000 0.401 477 A N 3.511 126.246 122.820 -0.142 0.000 2.376 477 A HA 0.216 4.536 4.320 -0.000 0.000 0.298 477 A C 0.901 178.415 177.584 -0.116 0.000 1.271 477 A CA -0.509 51.436 52.037 -0.154 0.000 0.926 477 A CB 0.084 19.009 19.000 -0.124 0.000 1.141 477 A HN 0.662 nan 8.150 nan 0.000 0.539 478 S N 1.801 117.418 115.700 -0.138 0.000 2.414 478 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 478 S C 0.692 175.279 174.600 -0.021 0.000 1.022 478 S CA 0.948 59.135 58.200 -0.022 0.000 0.958 478 S CB 0.051 63.334 63.200 0.138 0.000 0.797 478 S HN 0.842 nan 8.310 nan 0.000 0.493 479 E N -0.639 119.496 120.200 -0.108 0.000 2.299 479 E HA 0.570 4.920 4.350 -0.000 0.000 0.265 479 E C 0.166 176.712 176.600 -0.089 0.000 0.911 479 E CA -0.399 55.958 56.400 -0.071 0.000 0.789 479 E CB 2.027 31.683 29.700 -0.073 0.000 1.246 479 E HN 0.260 nan 8.360 nan 0.000 0.427 480 G N 0.687 109.450 108.800 -0.061 0.000 2.725 480 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 480 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 480 G C -0.856 174.009 174.900 -0.058 0.000 1.357 480 G CA -0.583 44.479 45.100 -0.064 0.000 0.866 480 G HN 0.433 nan 8.290 nan 0.000 0.548 481 I N -0.124 120.412 120.570 -0.057 0.000 2.582 481 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 481 I C 0.045 176.136 176.117 -0.044 0.000 1.066 481 I CA -0.776 60.496 61.300 -0.048 0.000 1.053 481 I CB 2.068 40.045 38.000 -0.039 0.000 1.241 481 I HN 0.488 nan 8.210 nan 0.000 0.421 482 I N 5.615 126.164 120.570 -0.035 0.000 2.406 482 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 482 I C -0.526 175.592 176.117 0.002 0.000 0.999 482 I CA -0.630 60.669 61.300 -0.003 0.000 1.124 482 I CB 1.481 39.490 38.000 0.015 0.000 1.289 482 I HN 0.439 nan 8.210 nan 0.000 0.441 483 K N 6.209 126.631 120.400 0.037 0.000 2.502 483 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 483 K C -1.253 175.408 176.600 0.102 0.000 0.947 483 K CA -0.788 55.504 56.287 0.009 0.000 0.834 483 K CB 1.804 34.303 32.500 -0.001 0.000 1.112 483 K HN 0.750 nan 8.250 nan 0.000 0.427 484 H N -1.152 117.904 119.070 -0.023 0.000 2.967 484 H HA 0.537 5.093 4.556 -0.000 0.000 0.318 484 H C -1.284 174.033 175.328 -0.018 0.000 1.375 484 H CA -1.031 55.007 56.048 -0.016 0.000 1.132 484 H CB 1.203 30.956 29.762 -0.015 0.000 1.848 484 H HN 0.453 nan 8.280 nan 0.000 0.524 485 S N 0.204 115.922 115.700 0.029 0.000 2.661 485 S HA 0.868 5.338 4.470 -0.000 0.000 0.285 485 S C 0.428 175.059 174.600 0.051 0.000 1.138 485 S CA -0.446 57.738 58.200 -0.027 0.000 0.855 485 S CB 1.606 64.792 63.200 -0.024 0.000 1.136 485 S HN 2.028 nan 8.310 nan 0.000 0.484 486 G N 1.026 109.835 108.800 0.016 0.000 2.698 486 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.225 486 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.225 486 G C -0.909 174.008 174.900 0.029 0.000 1.345 486 G CA -0.728 44.384 45.100 0.020 0.000 0.871 486 G HN 0.923 nan 8.290 nan 0.000 0.540 487 R N -0.967 119.534 120.500 0.001 0.000 2.539 487 R HA 0.527 4.867 4.340 -0.000 0.000 0.275 487 R C 0.695 176.964 176.300 -0.051 0.000 1.077 487 R CA 0.142 56.233 56.100 -0.015 0.000 1.097 487 R CB 1.458 31.740 30.300 -0.031 0.000 1.018 487 R HN 1.309 nan 8.270 nan 0.000 0.483 488 V N -0.129 119.761 119.914 -0.039 0.000 2.667 488 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 488 V C -0.559 175.487 176.094 -0.079 0.000 1.048 488 V CA -0.470 61.774 62.300 -0.094 0.000 0.928 488 V CB 2.106 33.904 31.823 -0.042 0.000 1.004 488 V HN 0.691 nan 8.190 nan 0.000 0.444 489 S N 5.064 120.660 115.700 -0.173 0.000 2.454 489 S HA 0.712 5.182 4.470 -0.000 0.000 0.306 489 S C -1.184 173.523 174.600 0.177 0.000 1.100 489 S CA -0.502 57.693 58.200 -0.009 0.000 1.087 489 S CB 0.890 64.032 63.200 -0.096 0.000 1.019 489 S HN 0.981 nan 8.310 nan 0.000 0.480 490 F N 5.449 125.456 119.950 0.096 0.000 2.467 490 F HA 0.611 5.137 4.527 -0.000 0.000 0.336 490 F C -0.503 175.399 175.800 0.170 0.000 1.123 490 F CA -1.380 56.693 58.000 0.122 0.000 0.964 490 F CB 1.024 40.095 39.000 0.119 0.000 1.136 490 F HN 0.637 nan 8.300 nan 0.000 0.447 491 C N 7.554 126.603 119.300 -0.417 0.000 2.264 491 C HA 0.720 5.180 4.460 -0.000 0.000 0.322 491 C C 0.047 174.544 174.990 -0.821 0.000 1.210 491 C CA -0.254 58.480 59.018 -0.473 0.000 1.539 491 C CB -1.347 26.268 27.740 -0.208 0.000 2.167 491 C HN 0.939 nan 8.230 nan 0.000 0.463 492 S N 4.192 119.370 115.700 -0.870 0.000 2.632 492 S HA 0.196 4.666 4.470 -0.000 0.000 0.267 492 S C 0.936 175.464 174.600 -0.119 0.000 1.276 492 S CA -0.240 57.613 58.200 -0.578 0.000 0.998 492 S CB 0.991 64.131 63.200 -0.100 0.000 0.953 492 S HN 0.901 nan 8.310 nan 0.000 0.547 493 Q N -0.386 119.451 119.800 0.062 0.000 2.124 493 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 493 Q C 0.047 176.150 176.000 0.171 0.000 0.977 493 Q CA 0.970 56.837 55.803 0.108 0.000 0.850 493 Q CB -0.068 28.761 28.738 0.151 0.000 0.901 493 Q HN 0.726 nan 8.270 nan 0.000 0.429 494 F N 0.916 120.919 119.950 0.090 0.000 2.420 494 F HA 0.228 4.755 4.527 -0.000 0.000 0.352 494 F C -0.652 175.217 175.800 0.115 0.000 1.108 494 F CA -0.628 57.441 58.000 0.115 0.000 1.162 494 F CB 1.072 40.155 39.000 0.138 0.000 1.118 494 F HN -0.277 nan 8.300 nan 0.000 0.510 495 S N 8.156 123.462 115.700 -0.655 0.000 2.411 495 S HA 0.135 4.605 4.470 -0.000 0.000 0.304 495 S C -0.577 173.480 174.600 -0.905 0.000 1.098 495 S CA -0.615 57.194 58.200 -0.651 0.000 1.068 495 S CB -0.356 62.577 63.200 -0.445 0.000 1.032 495 S HN 0.637 nan 8.310 nan 0.000 0.511 496 W N 3.613 124.525 121.300 -0.647 0.000 2.316 496 W HA 0.615 5.275 4.660 -0.000 0.000 0.321 496 W C -1.208 175.160 176.519 -0.251 0.000 1.203 496 W CA -1.194 55.916 57.345 -0.392 0.000 1.214 496 W CB 0.062 29.503 29.460 -0.032 0.000 1.169 496 W HN 0.192 nan 8.180 nan 0.000 0.561 497 I N 5.862 126.446 120.570 0.024 0.000 2.439 497 I HA 0.177 4.347 4.170 -0.000 0.000 0.283 497 I C 0.200 176.337 176.117 0.032 0.000 1.023 497 I CA -1.365 59.893 61.300 -0.070 0.000 1.100 497 I CB 1.614 39.547 38.000 -0.111 0.000 1.238 497 I HN 0.517 nan 8.210 nan 0.000 0.445 498 M N 6.896 126.496 119.600 0.000 0.000 2.255 498 M HA 0.598 5.078 4.480 -0.000 0.000 0.336 498 M C -2.516 173.764 176.300 -0.033 0.000 1.135 498 M CA -1.265 54.022 55.300 -0.022 0.000 1.145 498 M CB -0.078 32.426 32.600 -0.160 0.000 1.473 498 M HN 0.145 nan 8.290 nan 0.000 0.462 499 P HA 0.410 nan 4.420 nan 0.000 0.266 499 P C 0.038 177.335 177.300 -0.005 0.000 1.195 499 P CA 0.541 63.637 63.100 -0.008 0.000 0.768 499 P CB 0.520 32.223 31.700 0.006 0.000 0.838 500 G N 0.727 109.518 108.800 -0.015 0.000 2.361 500 G HA2 0.242 4.202 3.960 -0.000 0.000 0.331 500 G HA3 0.242 4.202 3.960 -0.000 0.000 0.331 500 G C -0.477 174.405 174.900 -0.030 0.000 1.324 500 G CA -0.294 44.799 45.100 -0.011 0.000 0.984 500 G HN 0.654 nan 8.290 nan 0.000 0.586 501 T N -1.324 113.214 114.554 -0.028 0.000 2.698 501 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 501 T C 1.891 176.575 174.700 -0.027 0.000 1.007 501 T CA 0.217 62.297 62.100 -0.033 0.000 0.980 501 T CB 0.796 69.645 68.868 -0.032 0.000 1.036 501 T HN 0.619 nan 8.240 nan 0.000 0.526 502 I N 0.371 120.936 120.570 -0.009 0.000 2.226 502 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 502 I C 2.858 178.996 176.117 0.035 0.000 1.100 502 I CA 1.499 62.806 61.300 0.012 0.000 1.374 502 I CB -0.398 37.639 38.000 0.062 0.000 1.057 502 I HN 0.790 nan 8.210 nan 0.000 0.413 503 K N 1.293 121.719 120.400 0.044 0.000 2.057 503 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 503 K C 1.911 178.475 176.600 -0.060 0.000 1.049 503 K CA 1.708 58.003 56.287 0.014 0.000 0.931 503 K CB -0.016 32.408 32.500 -0.126 0.000 0.714 503 K HN 0.321 nan 8.250 nan 0.000 0.440 504 E N 0.156 120.328 120.200 -0.046 0.000 2.150 504 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 504 E C 1.848 178.488 176.600 0.068 0.000 0.985 504 E CA 0.715 57.115 56.400 0.000 0.000 0.814 504 E CB 0.018 29.726 29.700 0.014 0.000 0.752 504 E HN 0.355 nan 8.360 nan 0.000 0.466 505 N N 0.503 119.209 118.700 0.010 0.000 2.244 505 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 505 N C 1.790 177.291 175.510 -0.014 0.000 1.016 505 N CA 0.879 53.904 53.050 -0.042 0.000 0.866 505 N CB 0.111 38.528 38.487 -0.117 0.000 0.980 505 N HN 0.205 nan 8.380 nan 0.000 0.430 506 I N 0.030 120.608 120.570 0.013 0.000 2.480 506 I HA -0.116 4.053 4.170 -0.000 0.000 0.251 506 I C 1.410 177.539 176.117 0.020 0.000 1.124 506 I CA 0.638 61.951 61.300 0.021 0.000 1.444 506 I CB 0.157 38.204 38.000 0.079 0.000 1.098 506 I HN -0.048 nan 8.210 nan 0.000 0.428 507 I N 0.095 120.653 120.570 -0.019 0.000 3.793 507 I HA -0.004 4.166 4.170 -0.000 0.000 0.315 507 I C 0.403 176.628 176.117 0.180 0.000 1.275 507 I CA -0.186 61.069 61.300 -0.074 0.000 1.214 507 I CB -0.288 37.606 38.000 -0.177 0.000 1.018 507 I HN -0.043 nan 8.210 nan 0.000 0.439 508 F N 2.490 122.484 119.950 0.074 0.000 2.433 508 F HA 0.223 4.750 4.527 -0.000 0.000 0.398 508 F C 1.475 177.369 175.800 0.156 0.000 1.002 508 F CA 0.545 58.614 58.000 0.116 0.000 1.053 508 F CB -0.529 38.564 39.000 0.155 0.000 0.928 508 F HN 0.306 nan 8.300 nan 0.000 0.529 509 G N 3.710 112.329 108.800 -0.301 0.000 2.143 509 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.248 509 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.248 509 G C -0.511 174.338 174.900 -0.085 0.000 0.991 509 G CA 0.083 44.972 45.100 -0.351 0.000 0.689 509 G HN 0.884 nan 8.290 nan 0.000 0.522 510 V N 0.663 120.613 119.914 0.060 0.000 2.876 510 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 510 V C 0.888 177.103 176.094 0.203 0.000 1.085 510 V CA -0.342 62.049 62.300 0.152 0.000 0.945 510 V CB 2.011 34.003 31.823 0.282 0.000 1.017 510 V HN 1.076 nan 8.190 nan 0.000 0.428 511 S N 3.423 119.219 115.700 0.160 0.000 2.546 511 S HA 0.164 4.634 4.470 -0.000 0.000 0.290 511 S C -0.539 174.233 174.600 0.287 0.000 1.290 511 S CA -0.017 58.284 58.200 0.169 0.000 1.069 511 S CB -0.081 63.180 63.200 0.102 0.000 0.846 511 S HN 0.701 nan 8.310 nan 0.000 0.495 512 Y N 2.099 122.477 120.300 0.130 0.000 2.411 512 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 512 Y C 0.071 176.077 175.900 0.176 0.000 1.186 512 Y CA -0.134 58.051 58.100 0.141 0.000 1.381 512 Y CB 0.715 39.180 38.460 0.008 0.000 1.273 512 Y HN 0.847 nan 8.280 nan 0.000 0.546 513 D N 4.944 125.051 120.400 -0.489 0.000 2.323 513 D HA 0.060 4.700 4.640 -0.000 0.000 0.242 513 D C 0.470 176.483 176.300 -0.479 0.000 1.347 513 D CA -0.264 53.519 54.000 -0.361 0.000 0.988 513 D CB 0.783 41.562 40.800 -0.034 0.000 1.314 513 D HN 0.836 nan 8.370 nan 0.000 0.564 514 E N 2.725 122.543 120.200 -0.637 0.000 2.097 514 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 514 E C 1.133 177.766 176.600 0.054 0.000 1.000 514 E CA 1.472 57.706 56.400 -0.277 0.000 0.804 514 E CB -0.143 29.554 29.700 -0.006 0.000 0.740 514 E HN 0.587 nan 8.360 nan 0.000 0.454 515 Y N 0.946 121.226 120.300 -0.034 0.000 2.145 515 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 515 Y C 2.455 178.381 175.900 0.043 0.000 1.145 515 Y CA 2.189 60.296 58.100 0.012 0.000 1.148 515 Y CB -0.225 38.230 38.460 -0.007 0.000 0.981 515 Y HN -0.054 nan 8.280 nan 0.000 0.507 516 R N -1.167 119.372 120.500 0.066 0.000 2.092 516 R HA -0.222 4.118 4.340 -0.000 0.000 0.231 516 R C 2.213 178.615 176.300 0.170 0.000 1.119 516 R CA 1.608 57.733 56.100 0.041 0.000 0.970 516 R CB -0.755 29.593 30.300 0.080 0.000 0.864 516 R HN 0.526 nan 8.270 nan 0.000 0.440 517 Y N 1.456 121.843 120.300 0.144 0.000 2.145 517 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 517 Y C 1.760 177.664 175.900 0.006 0.000 1.145 517 Y CA 1.873 60.034 58.100 0.102 0.000 1.148 517 Y CB -0.028 38.470 38.460 0.064 0.000 0.981 517 Y HN -0.063 nan 8.280 nan 0.000 0.507 518 K N -0.069 120.284 120.400 -0.078 0.000 2.097 518 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 518 K C 2.429 178.874 176.600 -0.258 0.000 1.049 518 K CA 1.707 57.875 56.287 -0.198 0.000 0.933 518 K CB -0.353 32.108 32.500 -0.066 0.000 0.717 518 K HN 0.463 nan 8.250 nan 0.000 0.442 519 S N 0.477 116.004 115.700 -0.288 0.000 2.387 519 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 519 S C 2.150 176.631 174.600 -0.197 0.000 1.026 519 S CA 1.008 59.036 58.200 -0.287 0.000 0.972 519 S CB -0.499 62.456 63.200 -0.409 0.000 0.814 519 S HN 0.025 nan 8.310 nan 0.000 0.477 520 V N 1.811 121.630 119.914 -0.158 0.000 2.295 520 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 520 V C 2.726 178.714 176.094 -0.175 0.000 1.049 520 V CA 1.665 63.896 62.300 -0.114 0.000 1.024 520 V CB -0.870 30.956 31.823 0.006 0.000 0.648 520 V HN 0.462 nan 8.190 nan 0.000 0.447 521 V N 0.080 119.812 119.914 -0.303 0.000 2.392 521 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 521 V C 2.435 178.412 176.094 -0.195 0.000 1.059 521 V CA 2.495 64.608 62.300 -0.312 0.000 1.051 521 V CB -0.666 30.859 31.823 -0.497 0.000 0.658 521 V HN 0.585 nan 8.190 nan 0.000 0.455 522 K N 0.150 120.442 120.400 -0.180 0.000 2.031 522 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 522 K C 2.205 178.745 176.600 -0.100 0.000 1.049 522 K CA 1.426 57.637 56.287 -0.127 0.000 0.939 522 K CB -0.315 32.111 32.500 -0.123 0.000 0.717 522 K HN 0.398 nan 8.250 nan 0.000 0.438 523 A N 0.563 123.320 122.820 -0.105 0.000 1.930 523 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 523 A C 2.096 179.647 177.584 -0.055 0.000 1.175 523 A CA 1.424 53.412 52.037 -0.083 0.000 0.627 523 A CB -0.714 18.229 19.000 -0.094 0.000 0.815 523 A HN 0.547 nan 8.150 nan 0.000 0.443 524 C N -0.212 119.053 119.300 -0.060 0.000 2.573 524 C HA 0.140 4.600 4.460 -0.000 0.000 0.273 524 C C 0.478 175.455 174.990 -0.022 0.000 1.346 524 C CA 0.126 59.128 59.018 -0.027 0.000 1.702 524 C CB -1.363 26.348 27.740 -0.047 0.000 1.751 524 C HN 0.669 nan 8.230 nan 0.000 0.583 525 Q N -0.950 118.827 119.800 -0.039 0.000 2.487 525 Q HA -0.202 4.138 4.340 -0.000 0.000 0.279 525 Q C 0.609 176.580 176.000 -0.049 0.000 1.228 525 Q CA 0.682 56.465 55.803 -0.034 0.000 0.873 525 Q CB -1.983 26.756 28.738 0.001 0.000 1.260 525 Q HN 0.657 nan 8.270 nan 0.000 0.471 526 L N -0.816 120.364 121.223 -0.073 0.000 2.477 526 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 526 L C 2.254 179.066 176.870 -0.097 0.000 1.106 526 L CA 0.652 55.443 54.840 -0.081 0.000 0.851 526 L CB 0.007 42.012 42.059 -0.090 0.000 0.994 526 L HN 0.163 nan 8.230 nan 0.000 0.462 527 Q N 0.647 120.389 119.800 -0.098 0.000 2.124 527 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 527 Q C 2.016 177.948 176.000 -0.113 0.000 0.977 527 Q CA 1.763 57.508 55.803 -0.098 0.000 0.850 527 Q CB 0.020 28.708 28.738 -0.083 0.000 0.901 527 Q HN 0.393 nan 8.270 nan 0.000 0.429 528 Q N 0.038 119.775 119.800 -0.105 0.000 2.291 528 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 528 Q C 1.345 177.236 176.000 -0.181 0.000 0.970 528 Q CA 1.451 57.185 55.803 -0.116 0.000 0.876 528 Q CB 0.097 28.788 28.738 -0.078 0.000 0.935 528 Q HN 0.447 nan 8.270 nan 0.000 0.455 529 D N 0.104 120.384 120.400 -0.201 0.000 2.146 529 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 529 D C 1.946 177.861 176.300 -0.642 0.000 0.973 529 D CA 1.059 54.864 54.000 -0.324 0.000 0.860 529 D CB -0.101 40.603 40.800 -0.159 0.000 1.015 529 D HN 0.381 nan 8.370 nan 0.000 0.465 530 I N -0.433 119.911 120.570 -0.375 0.000 2.493 530 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 530 I C 2.305 178.223 176.117 -0.331 0.000 1.160 530 I CA 1.264 62.381 61.300 -0.305 0.000 1.445 530 I CB -0.718 37.269 38.000 -0.023 0.000 1.086 530 I HN -0.157 nan 8.210 nan 0.000 0.433 531 T N 1.054 115.443 114.554 -0.275 0.000 2.929 531 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 531 T C 1.691 176.252 174.700 -0.231 0.000 1.085 531 T CA 1.453 63.440 62.100 -0.188 0.000 1.125 531 T CB -0.316 68.472 68.868 -0.133 0.000 0.874 531 T HN 0.478 nan 8.240 nan 0.000 0.494 532 K N -0.227 119.905 120.400 -0.448 0.000 2.486 532 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 532 K C -0.105 176.402 176.600 -0.156 0.000 1.033 532 K CA 0.332 56.402 56.287 -0.362 0.000 1.004 532 K CB 0.083 32.300 32.500 -0.471 0.000 0.798 532 K HN 0.452 nan 8.250 nan 0.000 0.495 533 F N -0.609 119.335 119.950 -0.011 0.000 2.450 533 F HA 0.280 4.807 4.527 -0.000 0.000 0.332 533 F C 1.440 177.235 175.800 -0.007 0.000 1.093 533 F CA -1.239 56.755 58.000 -0.010 0.000 1.003 533 F CB 1.327 40.319 39.000 -0.013 0.000 1.151 533 F HN -0.160 nan 8.300 nan 0.000 0.474 534 A N 1.524 124.461 122.820 0.195 0.000 1.884 534 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 534 A C 1.611 179.249 177.584 0.089 0.000 1.197 534 A CA 1.737 53.834 52.037 0.100 0.000 0.637 534 A CB -0.345 18.693 19.000 0.063 0.000 0.827 534 A HN 0.719 nan 8.150 nan 0.000 0.450 535 E N -0.088 120.172 120.200 0.100 0.000 2.451 535 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 535 E C 0.503 177.166 176.600 0.104 0.000 1.027 535 E CA 0.074 56.517 56.400 0.072 0.000 0.914 535 E CB -0.207 29.515 29.700 0.036 0.000 1.054 535 E HN 0.702 nan 8.360 nan 0.000 0.461 536 Q N 0.818 120.717 119.800 0.165 0.000 1.932 536 Q HA -0.258 4.082 4.340 -0.000 0.000 0.407 536 Q C 0.552 176.672 176.000 0.198 0.000 0.787 536 Q CA 2.075 57.979 55.803 0.168 0.000 0.852 536 Q CB -1.254 27.533 28.738 0.082 0.000 3.472 536 Q HN 0.387 nan 8.270 nan 0.000 0.793 537 D N 0.488 120.971 120.400 0.139 0.000 2.352 537 D HA -0.021 4.619 4.640 -0.000 0.000 0.232 537 D C 0.520 176.869 176.300 0.081 0.000 1.055 537 D CA 0.863 54.946 54.000 0.139 0.000 0.891 537 D CB -0.727 40.182 40.800 0.182 0.000 0.897 537 D HN 0.399 nan 8.370 nan 0.000 0.529 538 N N -0.476 118.257 118.700 0.055 0.000 2.268 538 N HA 0.018 4.758 4.740 -0.000 0.000 0.204 538 N C -0.389 175.121 175.510 -0.000 0.000 1.124 538 N CA -0.074 52.982 53.050 0.009 0.000 0.838 538 N CB 0.514 38.998 38.487 -0.004 0.000 0.994 538 N HN -0.061 nan 8.380 nan 0.000 0.489 539 T N 1.265 115.827 114.554 0.013 0.000 2.902 539 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 539 T C 0.437 175.089 174.700 -0.080 0.000 1.012 539 T CA -0.028 62.038 62.100 -0.056 0.000 1.151 539 T CB 1.128 69.911 68.868 -0.141 0.000 0.946 539 T HN -0.170 nan 8.240 nan 0.000 0.542 540 V N 5.727 125.588 119.914 -0.088 0.000 2.530 540 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 540 V C 0.359 176.391 176.094 -0.103 0.000 1.048 540 V CA -0.456 61.798 62.300 -0.077 0.000 0.997 540 V CB 0.533 32.321 31.823 -0.058 0.000 0.987 540 V HN 0.652 nan 8.190 nan 0.000 0.477 541 L N 4.036 125.207 121.223 -0.087 0.000 2.334 541 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 541 L C 0.859 177.692 176.870 -0.061 0.000 1.014 541 L CA -0.449 54.336 54.840 -0.092 0.000 0.815 541 L CB 1.629 43.632 42.059 -0.094 0.000 1.268 541 L HN 0.743 nan 8.230 nan 0.000 0.428 542 G N 0.348 109.115 108.800 -0.056 0.000 2.537 542 G HA2 0.463 4.423 3.960 -0.000 0.000 0.273 542 G HA3 0.463 4.423 3.960 -0.000 0.000 0.273 542 G C -0.043 174.846 174.900 -0.020 0.000 1.189 542 G CA -0.132 44.949 45.100 -0.032 0.000 0.881 542 G HN 0.736 nan 8.290 nan 0.000 0.535 543 E N -1.108 119.092 120.200 0.000 0.000 2.568 543 E HA 0.403 4.753 4.350 -0.000 0.000 0.262 543 E C 1.546 178.166 176.600 0.032 0.000 0.961 543 E CA 0.757 57.171 56.400 0.023 0.000 0.945 543 E CB -0.286 29.436 29.700 0.037 0.000 0.924 543 E HN 2.416 nan 8.360 nan 0.000 0.467 544 G N 1.383 110.213 108.800 0.049 0.000 2.212 544 G HA2 0.065 4.025 3.960 -0.000 0.000 0.266 544 G HA3 0.065 4.025 3.960 -0.000 0.000 0.266 544 G C 1.647 176.535 174.900 -0.020 0.000 0.978 544 G CA 1.082 46.212 45.100 0.049 0.000 0.632 544 G HN 2.374 nan 8.290 nan 0.000 0.537 545 G N -1.208 107.568 108.800 -0.039 0.000 2.386 545 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.295 545 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.295 545 G C 1.087 175.950 174.900 -0.061 0.000 0.979 545 G CA 0.748 45.807 45.100 -0.069 0.000 1.193 545 G HN 1.441 nan 8.290 nan 0.000 0.508 546 V N 0.413 120.305 119.914 -0.038 0.000 2.667 546 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 546 V C 2.830 178.908 176.094 -0.026 0.000 1.065 546 V CA 2.784 65.073 62.300 -0.020 0.000 1.083 546 V CB -0.156 31.666 31.823 -0.001 0.000 0.692 546 V HN 0.953 nan 8.190 nan 0.000 0.468 547 T N -2.930 111.599 114.554 -0.041 0.000 3.100 547 T HA 0.156 4.506 4.350 -0.000 0.000 0.253 547 T C 0.581 175.260 174.700 -0.034 0.000 1.118 547 T CA -0.100 61.978 62.100 -0.037 0.000 1.058 547 T CB -0.115 68.723 68.868 -0.049 0.000 0.953 547 T HN 0.092 nan 8.240 nan 0.000 0.515 548 L N 3.387 124.581 121.223 -0.048 0.000 2.472 548 L HA 0.419 4.759 4.340 -0.000 0.000 0.260 548 L C 1.050 177.895 176.870 -0.043 0.000 1.209 548 L CA -0.181 54.638 54.840 -0.035 0.000 0.817 548 L CB 0.941 42.964 42.059 -0.059 0.000 1.106 548 L HN 0.477 nan 8.230 nan 0.000 0.479 549 S N -0.034 115.641 115.700 -0.042 0.000 2.608 549 S HA 0.296 4.766 4.470 -0.000 0.000 0.261 549 S C 1.214 175.707 174.600 -0.177 0.000 1.314 549 S CA -0.177 57.977 58.200 -0.076 0.000 0.992 549 S CB 0.732 63.897 63.200 -0.059 0.000 0.935 549 S HN 0.764 nan 8.310 nan 0.000 0.564 550 G N 0.433 109.088 108.800 -0.241 0.000 2.422 550 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 550 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 550 G C 1.326 175.631 174.900 -0.991 0.000 1.146 550 G CA 0.515 45.287 45.100 -0.545 0.000 0.769 550 G HN 0.978 nan 8.290 nan 0.000 0.547 551 G N 0.117 108.481 108.800 -0.728 0.000 2.402 551 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 551 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 551 G C 1.769 176.492 174.900 -0.295 0.000 1.162 551 G CA 1.029 45.828 45.100 -0.502 0.000 0.777 551 G HN 0.495 nan 8.290 nan 0.000 0.539 552 Q N -0.254 119.418 119.800 -0.213 0.000 2.061 552 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 552 Q C 2.833 178.729 176.000 -0.173 0.000 0.984 552 Q CA 1.073 56.797 55.803 -0.131 0.000 0.846 552 Q CB -0.131 28.574 28.738 -0.055 0.000 0.902 552 Q HN 0.371 nan 8.270 nan 0.000 0.421 553 R N -0.086 120.271 120.500 -0.238 0.000 2.081 553 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 553 R C 2.295 178.421 176.300 -0.290 0.000 1.131 553 R CA 1.094 57.038 56.100 -0.260 0.000 0.960 553 R CB -0.369 29.764 30.300 -0.280 0.000 0.856 553 R HN 0.223 nan 8.270 nan 0.000 0.436 554 A N 1.336 123.964 122.820 -0.321 0.000 1.883 554 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 554 A C 2.117 179.587 177.584 -0.191 0.000 1.186 554 A CA 1.355 53.248 52.037 -0.241 0.000 0.624 554 A CB -0.420 18.475 19.000 -0.175 0.000 0.822 554 A HN 0.242 nan 8.150 nan 0.000 0.444 555 R N -0.701 119.709 120.500 -0.150 0.000 2.081 555 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 555 R C 2.048 178.276 176.300 -0.120 0.000 1.131 555 R CA 1.521 57.563 56.100 -0.097 0.000 0.960 555 R CB -0.502 29.764 30.300 -0.057 0.000 0.856 555 R HN 0.581 nan 8.270 nan 0.000 0.436 556 I N 0.080 120.562 120.570 -0.146 0.000 2.226 556 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 556 I C 2.585 178.570 176.117 -0.219 0.000 1.100 556 I CA 1.218 62.425 61.300 -0.156 0.000 1.374 556 I CB -0.271 37.633 38.000 -0.160 0.000 1.057 556 I HN 0.156 nan 8.210 nan 0.000 0.413 557 S N 0.591 116.115 115.700 -0.294 0.000 2.428 557 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 557 S C 2.012 176.446 174.600 -0.277 0.000 1.014 557 S CA 0.701 58.659 58.200 -0.403 0.000 0.957 557 S CB -0.106 62.804 63.200 -0.483 0.000 0.784 557 S HN 0.360 nan 8.310 nan 0.000 0.499 558 L N 1.025 122.128 121.223 -0.199 0.000 2.023 558 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 558 L C 2.740 179.567 176.870 -0.073 0.000 1.073 558 L CA 1.605 56.365 54.840 -0.134 0.000 0.745 558 L CB -1.070 40.916 42.059 -0.122 0.000 0.900 558 L HN 0.456 nan 8.230 nan 0.000 0.435 559 A N -0.019 122.759 122.820 -0.071 0.000 1.940 559 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 559 A C 2.380 179.993 177.584 0.048 0.000 1.176 559 A CA 1.866 53.889 52.037 -0.022 0.000 0.631 559 A CB -0.665 18.302 19.000 -0.055 0.000 0.814 559 A HN 0.473 nan 8.150 nan 0.000 0.446 560 R N -0.369 120.126 120.500 -0.007 0.000 2.080 560 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 560 R C 2.328 178.717 176.300 0.149 0.000 1.137 560 R CA 1.673 57.806 56.100 0.054 0.000 0.943 560 R CB -0.484 29.747 30.300 -0.115 0.000 0.846 560 R HN 0.432 nan 8.270 nan 0.000 0.431 561 A N 0.087 122.956 122.820 0.082 0.000 1.972 561 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 561 A C 2.208 179.961 177.584 0.283 0.000 1.169 561 A CA 1.548 53.688 52.037 0.171 0.000 0.635 561 A CB -0.269 18.795 19.000 0.106 0.000 0.810 561 A HN 0.273 nan 8.150 nan 0.000 0.446 562 V N -1.922 118.095 119.914 0.171 0.000 2.649 562 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 562 V C 2.231 178.404 176.094 0.131 0.000 1.054 562 V CA 1.523 63.865 62.300 0.071 0.000 1.073 562 V CB -0.884 30.905 31.823 -0.058 0.000 0.699 562 V HN 0.708 nan 8.190 nan 0.000 0.463 563 Y N 1.867 122.217 120.300 0.082 0.000 2.293 563 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 563 Y C 1.579 177.569 175.900 0.150 0.000 1.137 563 Y CA 1.071 59.233 58.100 0.104 0.000 1.202 563 Y CB -0.022 38.516 38.460 0.130 0.000 0.990 563 Y HN 0.131 nan 8.280 nan 0.000 0.537 564 K N 1.943 122.461 120.400 0.196 0.000 2.448 564 K HA -0.088 4.232 4.320 -0.000 0.000 0.278 564 K C -0.917 175.748 176.600 0.108 0.000 1.009 564 K CA 0.159 56.518 56.287 0.121 0.000 0.995 564 K CB 0.205 32.820 32.500 0.191 0.000 0.917 564 K HN 0.125 nan 8.250 nan 0.000 0.481 565 D N 2.801 123.209 120.400 0.013 0.000 2.347 565 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 565 D C -1.304 175.016 176.300 0.033 0.000 1.149 565 D CA -0.104 53.930 54.000 0.056 0.000 0.850 565 D CB 0.973 41.764 40.800 -0.016 0.000 1.061 565 D HN 0.601 nan 8.370 nan 0.000 0.487 566 A N 3.286 126.117 122.820 0.018 0.000 2.532 566 A HA 0.410 4.730 4.320 -0.000 0.000 0.290 566 A C 0.378 177.876 177.584 -0.143 0.000 1.143 566 A CA -0.639 51.286 52.037 -0.186 0.000 0.728 566 A CB 1.332 20.044 19.000 -0.480 0.000 1.317 566 A HN 0.521 nan 8.150 nan 0.000 0.414 567 D N -0.914 119.411 120.400 -0.126 0.000 2.271 567 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 567 D C -0.419 175.855 176.300 -0.043 0.000 0.967 567 D CA 1.100 55.081 54.000 -0.030 0.000 0.867 567 D CB 0.508 41.311 40.800 0.005 0.000 0.960 567 D HN 0.218 nan 8.370 nan 0.000 0.509 568 L N 0.598 121.709 121.223 -0.186 0.000 2.438 568 L HA 0.306 4.646 4.340 -0.000 0.000 0.270 568 L C -1.905 174.788 176.870 -0.294 0.000 0.972 568 L CA -0.824 53.942 54.840 -0.122 0.000 0.831 568 L CB 1.632 43.638 42.059 -0.088 0.000 1.273 568 L HN -0.226 nan 8.230 nan 0.000 0.405 569 Y N 5.422 125.752 120.300 0.049 0.000 2.331 569 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 569 Y C -0.411 175.541 175.900 0.087 0.000 0.976 569 Y CA -0.567 57.574 58.100 0.069 0.000 1.137 569 Y CB 1.535 40.026 38.460 0.052 0.000 1.172 569 Y HN 0.377 nan 8.280 nan 0.000 0.478 570 L N 5.599 126.961 121.223 0.231 0.000 2.276 570 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 570 L C -1.200 175.814 176.870 0.240 0.000 1.024 570 L CA -0.782 54.210 54.840 0.254 0.000 0.826 570 L CB 0.867 43.126 42.059 0.333 0.000 1.211 570 L HN 0.410 nan 8.230 nan 0.000 0.422 571 L N 3.516 124.840 121.223 0.168 0.000 2.313 571 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 571 L C -0.088 176.818 176.870 0.060 0.000 1.028 571 L CA -0.108 54.771 54.840 0.066 0.000 0.871 571 L CB 0.919 43.007 42.059 0.047 0.000 1.242 571 L HN 0.389 nan 8.230 nan 0.000 0.434 572 D N 2.135 122.553 120.400 0.030 0.000 2.441 572 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 572 D C 0.245 176.552 176.300 0.012 0.000 1.156 572 D CA 0.201 54.249 54.000 0.080 0.000 0.896 572 D CB 0.496 41.401 40.800 0.175 0.000 1.028 572 D HN 0.503 nan 8.370 nan 0.000 0.509 573 S N 3.196 118.906 115.700 0.018 0.000 3.698 573 S HA -0.128 4.342 4.470 -0.000 0.000 0.338 573 S C -1.345 173.200 174.600 -0.092 0.000 1.089 573 S CA 0.363 58.564 58.200 0.000 0.000 0.991 573 S CB -0.909 62.307 63.200 0.028 0.000 0.909 573 S HN 0.591 nan 8.310 nan 0.000 0.485 574 P HA -0.016 nan 4.420 nan 0.000 0.220 574 P C 0.286 177.412 177.300 -0.290 0.000 1.148 574 P CA 0.955 63.828 63.100 -0.378 0.000 0.803 574 P CB -0.186 31.087 31.700 -0.712 0.000 0.782 575 F N 0.589 120.604 119.950 0.108 0.000 2.467 575 F HA 0.537 5.064 4.527 -0.000 0.000 0.349 575 F C 1.495 177.276 175.800 -0.032 0.000 1.182 575 F CA -0.619 57.440 58.000 0.099 0.000 1.279 575 F CB 0.280 39.379 39.000 0.165 0.000 1.626 575 F HN -0.094 nan 8.300 nan 0.000 0.596 576 G N 0.408 109.164 108.800 -0.074 0.000 4.165 576 G HA2 0.201 4.161 3.960 -0.000 0.000 0.287 576 G HA3 0.201 4.161 3.960 -0.000 0.000 0.287 576 G C -0.395 174.110 174.900 -0.659 0.000 1.019 576 G CA 0.074 44.946 45.100 -0.380 0.000 0.806 576 G HN 0.283 nan 8.290 nan 0.000 0.447 577 Y N -0.833 119.482 120.300 0.026 0.000 2.732 577 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 577 Y C 1.553 177.437 175.900 -0.027 0.000 1.162 577 Y CA -0.955 57.145 58.100 0.001 0.000 1.238 577 Y CB 0.948 39.412 38.460 0.008 0.000 1.443 577 Y HN -0.169 nan 8.280 nan 0.000 0.584 578 L N 0.267 121.581 121.223 0.151 0.000 2.179 578 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 578 L C 0.284 177.146 176.870 -0.014 0.000 1.096 578 L CA 0.842 55.702 54.840 0.034 0.000 0.779 578 L CB -0.334 41.750 42.059 0.041 0.000 0.922 578 L HN 0.667 nan 8.230 nan 0.000 0.443 579 D N 0.478 120.902 120.400 0.039 0.000 2.545 579 D HA -0.040 4.600 4.640 -0.000 0.000 0.227 579 D C 1.027 177.308 176.300 -0.032 0.000 1.150 579 D CA 0.038 54.045 54.000 0.012 0.000 1.046 579 D CB 0.984 41.818 40.800 0.056 0.000 1.098 579 D HN -0.053 nan 8.370 nan 0.000 0.502 580 V N 1.634 121.411 119.914 -0.227 0.000 2.649 580 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 580 V C 1.522 177.471 176.094 -0.242 0.000 1.054 580 V CA 0.941 63.074 62.300 -0.280 0.000 1.073 580 V CB -0.556 30.998 31.823 -0.449 0.000 0.699 580 V HN 0.364 nan 8.190 nan 0.000 0.463 581 F N 0.636 120.589 119.950 0.005 0.000 2.134 581 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 581 F C 2.588 178.388 175.800 0.001 0.000 1.097 581 F CA 1.858 59.856 58.000 -0.004 0.000 1.264 581 F CB -1.101 37.896 39.000 -0.004 0.000 1.001 581 F HN 0.095 nan 8.300 nan 0.000 0.479 582 T N -0.296 114.369 114.554 0.186 0.000 2.684 582 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 582 T C 1.697 176.453 174.700 0.093 0.000 1.036 582 T CA 1.681 63.850 62.100 0.115 0.000 1.148 582 T CB -0.386 68.539 68.868 0.095 0.000 0.863 582 T HN 0.334 nan 8.240 nan 0.000 0.436 583 E N 0.698 120.949 120.200 0.086 0.000 2.118 583 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 583 E C 2.327 178.851 176.600 -0.126 0.000 0.992 583 E CA 1.073 57.511 56.400 0.063 0.000 0.804 583 E CB -0.115 29.651 29.700 0.110 0.000 0.741 583 E HN 0.612 nan 8.360 nan 0.000 0.458 584 E N 0.647 120.824 120.200 -0.040 0.000 2.077 584 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 584 E C 2.164 178.784 176.600 0.033 0.000 0.989 584 E CA 0.966 57.365 56.400 -0.001 0.000 0.800 584 E CB 0.024 29.760 29.700 0.059 0.000 0.746 584 E HN 0.279 nan 8.360 nan 0.000 0.452 585 Q N 0.119 119.942 119.800 0.038 0.000 2.084 585 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 585 Q C 2.351 178.352 176.000 0.001 0.000 0.978 585 Q CA 1.269 57.084 55.803 0.021 0.000 0.844 585 Q CB 0.018 28.772 28.738 0.026 0.000 0.898 585 Q HN 0.154 nan 8.270 nan 0.000 0.426 586 V N 0.624 120.552 119.914 0.024 0.000 2.343 586 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 586 V C 1.889 177.999 176.094 0.026 0.000 1.051 586 V CA 1.807 64.150 62.300 0.071 0.000 1.036 586 V CB -0.603 31.373 31.823 0.255 0.000 0.654 586 V HN 0.340 nan 8.190 nan 0.000 0.451 587 F N 1.048 120.812 119.950 -0.310 0.000 2.134 587 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 587 F C 2.515 178.208 175.800 -0.178 0.000 1.097 587 F CA 2.308 60.074 58.000 -0.390 0.000 1.264 587 F CB -0.021 38.578 39.000 -0.668 0.000 1.001 587 F HN 0.214 nan 8.300 nan 0.000 0.479 588 E N -0.304 119.753 120.200 -0.239 0.000 2.028 588 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 588 E C 2.179 178.638 176.600 -0.234 0.000 0.988 588 E CA 1.564 57.803 56.400 -0.268 0.000 0.799 588 E CB -0.187 29.463 29.700 -0.084 0.000 0.755 588 E HN 0.403 nan 8.360 nan 0.000 0.447 589 S N -0.146 115.469 115.700 -0.142 0.000 2.371 589 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 589 S C 2.030 176.554 174.600 -0.127 0.000 1.029 589 S CA 0.864 58.996 58.200 -0.114 0.000 0.978 589 S CB -0.233 62.923 63.200 -0.073 0.000 0.833 589 S HN 0.492 nan 8.310 nan 0.000 0.466 590 C N 1.105 120.336 119.300 -0.114 0.000 2.668 590 C HA 0.140 4.600 4.460 -0.000 0.000 0.283 590 C C 2.610 177.507 174.990 -0.156 0.000 1.317 590 C CA 0.381 59.337 59.018 -0.103 0.000 1.696 590 C CB -1.087 26.637 27.740 -0.026 0.000 2.138 590 C HN 0.365 nan 8.230 nan 0.000 0.520 591 V N 0.537 120.337 119.914 -0.191 0.000 2.379 591 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 591 V C 2.582 178.475 176.094 -0.335 0.000 1.044 591 V CA 2.324 64.484 62.300 -0.234 0.000 1.036 591 V CB -0.975 30.728 31.823 -0.201 0.000 0.664 591 V HN 0.762 nan 8.190 nan 0.000 0.453 592 C N -0.600 118.399 119.300 -0.502 0.000 2.486 592 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 592 C C 2.687 177.542 174.990 -0.226 0.000 1.302 592 C CA 0.653 59.433 59.018 -0.397 0.000 1.720 592 C CB -0.580 26.869 27.740 -0.486 0.000 2.030 592 C HN 0.541 nan 8.230 nan 0.000 0.490 593 K N 0.114 120.393 120.400 -0.202 0.000 2.159 593 K HA 0.094 4.414 4.320 -0.000 0.000 0.210 593 K C 1.825 178.356 176.600 -0.115 0.000 1.026 593 K CA 0.310 56.517 56.287 -0.134 0.000 0.959 593 K CB -0.662 31.769 32.500 -0.116 0.000 0.890 593 K HN 0.112 nan 8.250 nan 0.000 0.459 594 L N 1.445 122.595 121.223 -0.121 0.000 2.081 594 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 594 L C 1.652 178.446 176.870 -0.126 0.000 1.080 594 L CA 1.841 56.613 54.840 -0.113 0.000 0.754 594 L CB -0.203 41.784 42.059 -0.121 0.000 0.893 594 L HN 0.228 nan 8.230 nan 0.000 0.433 595 M N -1.507 118.001 119.600 -0.153 0.000 2.475 595 M HA 0.192 4.672 4.480 -0.000 0.000 0.261 595 M C 1.786 178.018 176.300 -0.114 0.000 1.177 595 M CA 0.381 55.577 55.300 -0.173 0.000 0.979 595 M CB 0.017 32.478 32.600 -0.231 0.000 1.482 595 M HN 0.307 nan 8.290 nan 0.000 0.484 596 A N 1.266 124.031 122.820 -0.092 0.000 1.948 596 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 596 A C 1.779 179.345 177.584 -0.032 0.000 1.177 596 A CA 1.795 53.793 52.037 -0.064 0.000 0.636 596 A CB -0.369 18.597 19.000 -0.057 0.000 0.815 596 A HN 0.486 nan 8.150 nan 0.000 0.449 597 N N -0.553 118.134 118.700 -0.023 0.000 2.280 597 N HA 0.063 4.803 4.740 -0.000 0.000 0.192 597 N C -0.399 175.129 175.510 0.030 0.000 1.109 597 N CA 0.331 53.384 53.050 0.005 0.000 0.855 597 N CB 0.317 38.808 38.487 0.008 0.000 0.974 597 N HN 0.227 nan 8.380 nan 0.000 0.482 598 K N 1.259 121.674 120.400 0.024 0.000 2.227 598 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 598 K C -0.155 176.520 176.600 0.126 0.000 1.041 598 K CA -0.179 56.171 56.287 0.104 0.000 0.905 598 K CB 0.864 33.412 32.500 0.081 0.000 1.068 598 K HN -0.095 nan 8.250 nan 0.000 0.470 599 T N 4.964 119.608 114.554 0.150 0.000 2.871 599 T HA 0.063 4.413 4.350 -0.000 0.000 0.296 599 T C 0.483 175.295 174.700 0.187 0.000 0.998 599 T CA 0.141 62.320 62.100 0.132 0.000 1.162 599 T CB -0.020 68.909 68.868 0.101 0.000 0.947 599 T HN 0.483 nan 8.240 nan 0.000 0.536 600 R N 2.507 123.097 120.500 0.150 0.000 2.584 600 R HA 0.615 4.955 4.340 -0.000 0.000 0.276 600 R C -1.686 174.700 176.300 0.145 0.000 1.046 600 R CA -0.934 55.272 56.100 0.177 0.000 0.906 600 R CB 1.382 31.768 30.300 0.143 0.000 1.215 600 R HN 0.466 nan 8.270 nan 0.000 0.449 601 I N 3.574 124.235 120.570 0.152 0.000 2.389 601 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 601 I C -0.955 175.257 176.117 0.158 0.000 0.999 601 I CA -1.219 60.167 61.300 0.143 0.000 1.129 601 I CB 1.927 39.996 38.000 0.115 0.000 1.288 601 I HN 0.467 nan 8.210 nan 0.000 0.444 602 L N 8.580 129.906 121.223 0.170 0.000 2.298 602 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 602 L C -0.595 176.386 176.870 0.185 0.000 1.013 602 L CA -0.383 54.566 54.840 0.180 0.000 0.824 602 L CB 1.568 43.762 42.059 0.226 0.000 1.221 602 L HN 0.270 nan 8.230 nan 0.000 0.418 603 V N 4.641 124.653 119.914 0.164 0.000 2.498 603 V HA 0.670 4.790 4.120 -0.000 0.000 0.279 603 V C 0.399 176.601 176.094 0.180 0.000 1.048 603 V CA -0.004 62.394 62.300 0.164 0.000 0.967 603 V CB 1.129 33.039 31.823 0.145 0.000 0.988 603 V HN 0.927 nan 8.190 nan 0.000 0.473 604 T N 2.080 116.751 114.554 0.196 0.000 2.786 604 T HA 0.397 4.747 4.350 -0.000 0.000 0.316 604 T C 0.077 174.877 174.700 0.167 0.000 1.503 604 T CA 0.174 62.411 62.100 0.228 0.000 1.019 604 T CB 1.858 70.954 68.868 0.380 0.000 1.415 604 T HN 0.778 nan 8.240 nan 0.000 0.496 605 S N 0.986 116.759 115.700 0.122 0.000 2.819 605 S HA 0.416 4.886 4.470 -0.000 0.000 0.249 605 S C -0.064 174.612 174.600 0.126 0.000 1.030 605 S CA -0.610 57.670 58.200 0.135 0.000 1.052 605 S CB -0.102 63.163 63.200 0.109 0.000 1.017 605 S HN 0.587 nan 8.310 nan 0.000 0.576 606 K N 1.158 121.507 120.400 -0.086 0.000 2.183 606 K HA 0.432 4.752 4.320 -0.000 0.000 0.274 606 K C 0.512 176.971 176.600 -0.235 0.000 1.009 606 K CA -0.765 55.358 56.287 -0.274 0.000 0.888 606 K CB 0.900 32.867 32.500 -0.890 0.000 1.078 606 K HN 0.032 nan 8.250 nan 0.000 0.459 607 M N 1.385 120.922 119.600 -0.104 0.000 2.254 607 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 607 M C 1.783 177.980 176.300 -0.172 0.000 1.066 607 M CA 1.457 56.696 55.300 -0.103 0.000 1.123 607 M CB -0.718 31.808 32.600 -0.124 0.000 1.388 607 M HN 0.648 nan 8.290 nan 0.000 0.425 608 E N 0.280 120.338 120.200 -0.238 0.000 2.160 608 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 608 E C 1.678 178.184 176.600 -0.156 0.000 0.991 608 E CA 1.740 58.015 56.400 -0.209 0.000 0.810 608 E CB -0.262 29.323 29.700 -0.192 0.000 0.742 608 E HN 0.664 nan 8.360 nan 0.000 0.466 609 H N -1.375 117.474 119.070 -0.367 0.000 2.436 609 H HA -0.005 4.551 4.556 -0.000 0.000 0.294 609 H C 1.673 176.959 175.328 -0.070 0.000 1.048 609 H CA 0.602 56.438 56.048 -0.354 0.000 1.353 609 H CB 0.253 29.770 29.762 -0.410 0.000 1.414 609 H HN 0.120 nan 8.280 nan 0.000 0.536 610 L N 0.560 121.809 121.223 0.044 0.000 2.093 610 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 610 L C 2.585 179.354 176.870 -0.169 0.000 1.085 610 L CA 1.323 56.206 54.840 0.071 0.000 0.755 610 L CB -0.419 41.756 42.059 0.193 0.000 0.904 610 L HN 0.164 nan 8.230 nan 0.000 0.435 611 R N -0.218 119.950 120.500 -0.553 0.000 2.081 611 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 611 R C 1.733 177.812 176.300 -0.368 0.000 1.131 611 R CA 1.172 56.650 56.100 -1.037 0.000 0.960 611 R CB 0.051 29.834 30.300 -0.861 0.000 0.856 611 R HN 0.104 nan 8.270 nan 0.000 0.436 612 K N 0.212 120.556 120.400 -0.093 0.000 2.444 612 K HA 0.164 4.484 4.320 -0.000 0.000 0.193 612 K C 0.168 176.824 176.600 0.094 0.000 1.024 612 K CA 0.410 56.731 56.287 0.057 0.000 1.077 612 K CB 0.688 33.326 32.500 0.231 0.000 0.833 612 K HN 0.224 nan 8.250 nan 0.000 0.517 613 A N 1.374 124.252 122.820 0.096 0.000 2.322 613 A HA 0.130 4.450 4.320 -0.000 0.000 0.269 613 A C 0.650 178.296 177.584 0.103 0.000 1.094 613 A CA -0.339 51.775 52.037 0.128 0.000 0.807 613 A CB 0.471 19.567 19.000 0.160 0.000 1.047 613 A HN 0.070 nan 8.150 nan 0.000 0.487 614 D N 0.262 120.719 120.400 0.094 0.000 2.183 614 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 614 D C 0.091 176.431 176.300 0.067 0.000 0.962 614 D CA 1.197 55.242 54.000 0.075 0.000 0.849 614 D CB 0.254 41.092 40.800 0.064 0.000 0.978 614 D HN 0.409 nan 8.370 nan 0.000 0.488 615 K N 0.379 120.826 120.400 0.079 0.000 2.482 615 K HA 0.588 4.908 4.320 -0.000 0.000 0.257 615 K C -0.577 176.087 176.600 0.106 0.000 0.969 615 K CA -0.642 55.661 56.287 0.027 0.000 0.842 615 K CB 2.942 35.452 32.500 0.017 0.000 1.359 615 K HN -0.109 nan 8.250 nan 0.000 0.441 616 I N 1.859 122.478 120.570 0.082 0.000 2.533 616 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 616 I C -0.886 175.387 176.117 0.261 0.000 1.056 616 I CA -0.893 60.545 61.300 0.229 0.000 1.057 616 I CB 2.091 40.308 38.000 0.361 0.000 1.240 616 I HN 0.192 nan 8.210 nan 0.000 0.423 617 L N 7.581 128.986 121.223 0.303 0.000 2.343 617 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 617 L C -1.100 175.930 176.870 0.266 0.000 0.996 617 L CA -0.480 54.547 54.840 0.312 0.000 0.831 617 L CB 1.494 43.711 42.059 0.263 0.000 1.232 617 L HN 0.578 nan 8.230 nan 0.000 0.413 618 I N 5.346 126.092 120.570 0.293 0.000 2.354 618 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 618 I C -0.683 175.580 176.117 0.242 0.000 0.989 618 I CA -0.748 60.696 61.300 0.240 0.000 1.188 618 I CB 1.901 40.015 38.000 0.190 0.000 1.342 618 I HN 0.365 nan 8.210 nan 0.000 0.457 619 L N 6.376 127.719 121.223 0.200 0.000 2.325 619 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 619 L C -0.625 176.397 176.870 0.252 0.000 1.023 619 L CA -0.464 54.496 54.840 0.200 0.000 0.811 619 L CB 1.015 43.165 42.059 0.151 0.000 1.249 619 L HN 0.463 nan 8.230 nan 0.000 0.431 620 H N 2.452 121.599 119.070 0.128 0.000 3.096 620 H HA 0.341 4.897 4.556 -0.000 0.000 0.335 620 H C -0.472 174.924 175.328 0.113 0.000 0.990 620 H CA -0.522 55.590 56.048 0.106 0.000 1.393 620 H CB 0.882 30.698 29.762 0.091 0.000 1.742 620 H HN 0.501 nan 8.280 nan 0.000 0.501 621 Q N 3.482 123.122 119.800 -0.268 0.000 2.468 621 Q HA -0.163 4.177 4.340 -0.000 0.000 0.289 621 Q C 1.031 177.016 176.000 -0.025 0.000 1.299 621 Q CA 1.877 57.556 55.803 -0.208 0.000 0.838 621 Q CB -1.536 26.984 28.738 -0.365 0.000 1.195 621 Q HN 1.360 nan 8.270 nan 0.000 0.456 622 G N -2.146 106.673 108.800 0.031 0.000 2.176 622 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 622 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 622 G C 0.077 174.998 174.900 0.035 0.000 0.979 622 G CA 0.602 45.729 45.100 0.045 0.000 0.641 622 G HN 1.213 nan 8.290 nan 0.000 0.530 623 S N -0.826 114.911 115.700 0.061 0.000 2.568 623 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 623 S C 0.116 174.785 174.600 0.116 0.000 1.089 623 S CA 0.736 58.978 58.200 0.071 0.000 0.945 623 S CB 1.871 65.119 63.200 0.080 0.000 1.077 623 S HN 1.276 nan 8.310 nan 0.000 0.485 624 S N 2.939 118.690 115.700 0.086 0.000 2.414 624 S HA 0.185 4.655 4.470 -0.000 0.000 0.290 624 S C 0.514 175.211 174.600 0.162 0.000 1.160 624 S CA -0.416 57.849 58.200 0.108 0.000 1.069 624 S CB -0.444 62.775 63.200 0.031 0.000 1.012 624 S HN 0.775 nan 8.310 nan 0.000 0.510 625 Y N 5.961 126.329 120.300 0.113 0.000 2.263 625 Y HA 0.229 4.779 4.550 -0.000 0.000 0.292 625 Y C 0.090 176.086 175.900 0.159 0.000 1.130 625 Y CA 0.919 59.090 58.100 0.119 0.000 1.179 625 Y CB 0.242 38.755 38.460 0.089 0.000 0.998 625 Y HN 0.711 nan 8.280 nan 0.000 0.532 626 F N -0.111 119.848 119.950 0.016 0.000 2.650 626 F HA 0.381 4.908 4.527 -0.000 0.000 0.310 626 F C -2.273 173.588 175.800 0.102 0.000 1.112 626 F CA -1.463 56.502 58.000 -0.059 0.000 0.986 626 F CB 0.945 39.862 39.000 -0.139 0.000 1.285 626 F HN -0.183 nan 8.300 nan 0.000 0.440 627 Y N 4.752 124.416 120.300 -1.059 0.000 2.421 627 Y HA 0.803 5.353 4.550 -0.000 0.000 0.339 627 Y C -0.423 174.804 175.900 -1.122 0.000 0.996 627 Y CA -0.112 57.496 58.100 -0.819 0.000 1.046 627 Y CB 1.949 40.196 38.460 -0.355 0.000 1.226 627 Y HN 1.121 nan 8.280 nan 0.000 0.445 628 G N 2.074 110.019 108.800 -1.425 0.000 2.350 628 G HA2 0.319 4.279 3.960 -0.000 0.000 0.276 628 G HA3 0.319 4.279 3.960 -0.000 0.000 0.276 628 G C -0.978 173.789 174.900 -0.221 0.000 1.313 628 G CA -0.353 44.238 45.100 -0.848 0.000 0.903 628 G HN 0.971 nan 8.290 nan 0.000 0.490 629 T N -1.830 112.740 114.554 0.025 0.000 2.881 629 T HA 0.537 4.887 4.350 -0.000 0.000 0.278 629 T C 1.144 176.004 174.700 0.267 0.000 0.982 629 T CA 0.340 62.522 62.100 0.136 0.000 0.989 629 T CB 1.516 70.435 68.868 0.086 0.000 1.058 629 T HN 1.045 nan 8.240 nan 0.000 0.529 630 F N 0.933 120.938 119.950 0.091 0.000 2.161 630 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 630 F C 2.723 178.533 175.800 0.016 0.000 1.089 630 F CA 1.874 59.904 58.000 0.050 0.000 1.282 630 F CB -0.704 38.323 39.000 0.045 0.000 1.010 630 F HN 0.663 nan 8.300 nan 0.000 0.485 631 S N -0.121 115.605 115.700 0.044 0.000 2.355 631 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 631 S C 1.978 176.524 174.600 -0.090 0.000 1.031 631 S CA 1.604 59.768 58.200 -0.060 0.000 0.993 631 S CB -0.435 62.784 63.200 0.032 0.000 0.859 631 S HN 0.577 nan 8.310 nan 0.000 0.453 632 E N 0.282 120.494 120.200 0.021 0.000 2.209 632 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 632 E C 1.965 178.573 176.600 0.015 0.000 0.993 632 E CA 1.135 57.589 56.400 0.089 0.000 0.819 632 E CB -0.223 29.601 29.700 0.206 0.000 0.745 632 E HN 0.418 nan 8.360 nan 0.000 0.477 633 L N 0.982 122.056 121.223 -0.250 0.000 2.109 633 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 633 L C 1.985 178.541 176.870 -0.523 0.000 1.086 633 L CA 1.680 56.012 54.840 -0.847 0.000 0.760 633 L CB -0.076 41.428 42.059 -0.925 0.000 0.910 633 L HN 0.008 nan 8.230 nan 0.000 0.437 634 Q N -1.041 118.483 119.800 -0.461 0.000 2.297 634 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 634 Q C 2.069 177.937 176.000 -0.219 0.000 0.962 634 Q CA 1.434 57.023 55.803 -0.358 0.000 0.879 634 Q CB -0.022 28.476 28.738 -0.400 0.000 0.947 634 Q HN 0.751 nan 8.270 nan 0.000 0.462 635 S N -0.762 114.834 115.700 -0.173 0.000 2.497 635 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 635 S C 1.698 176.246 174.600 -0.086 0.000 1.037 635 S CA -0.145 57.991 58.200 -0.107 0.000 0.920 635 S CB 0.046 63.204 63.200 -0.070 0.000 0.800 635 S HN 0.216 nan 8.310 nan 0.000 0.505 636 L N 0.170 121.343 121.223 -0.083 0.000 2.513 636 L HA 0.385 4.725 4.340 -0.000 0.000 0.222 636 L C 0.849 177.662 176.870 -0.095 0.000 1.096 636 L CA 0.153 54.968 54.840 -0.041 0.000 0.857 636 L CB 0.068 42.173 42.059 0.077 0.000 1.026 636 L HN 0.133 nan 8.230 nan 0.000 0.469 637 R N 0.356 120.748 120.500 -0.180 0.000 2.782 637 R HA 0.215 4.555 4.340 -0.000 0.000 0.293 637 R C -1.977 174.243 176.300 -0.134 0.000 1.333 637 R CA -1.206 54.795 56.100 -0.165 0.000 1.479 637 R CB 0.344 30.498 30.300 -0.243 0.000 1.306 637 R HN 0.003 nan 8.270 nan 0.000 0.654 638 P HA -0.086 nan 4.420 nan 0.000 0.223 638 P C 0.307 177.482 177.300 -0.209 0.000 1.151 638 P CA 0.902 63.905 63.100 -0.160 0.000 0.787 638 P CB 0.543 32.162 31.700 -0.135 0.000 0.788 639 D N -0.582 119.626 120.400 -0.321 0.000 2.110 639 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 639 D C 1.795 177.759 176.300 -0.560 0.000 0.975 639 D CA 0.787 54.406 54.000 -0.635 0.000 0.839 639 D CB -1.045 38.986 40.800 -1.282 0.000 0.996 639 D HN 0.106 nan 8.370 nan 0.000 0.464 640 F N 1.884 121.548 119.950 -0.476 0.000 2.095 640 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 640 F C 2.447 178.160 175.800 -0.144 0.000 1.104 640 F CA 1.400 59.310 58.000 -0.150 0.000 1.232 640 F CB -0.239 38.769 39.000 0.014 0.000 0.987 640 F HN -0.185 nan 8.300 nan 0.000 0.475 641 S N -0.626 115.090 115.700 0.027 0.000 2.359 641 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 641 S C 2.273 176.760 174.600 -0.188 0.000 1.035 641 S CA 1.427 59.569 58.200 -0.097 0.000 1.018 641 S CB -0.735 62.383 63.200 -0.135 0.000 0.876 641 S HN 0.559 nan 8.310 nan 0.000 0.448 642 S N 1.008 116.603 115.700 -0.175 0.000 2.382 642 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 642 S C 1.890 176.395 174.600 -0.158 0.000 1.027 642 S CA 1.721 59.830 58.200 -0.152 0.000 0.991 642 S CB -0.276 62.841 63.200 -0.139 0.000 0.823 642 S HN 0.357 nan 8.310 nan 0.000 0.469 643 K N 0.936 121.235 120.400 -0.168 0.000 2.057 643 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 643 K C 1.735 178.242 176.600 -0.155 0.000 1.050 643 K CA 1.504 57.715 56.287 -0.127 0.000 0.935 643 K CB -0.636 31.855 32.500 -0.015 0.000 0.715 643 K HN 0.438 nan 8.250 nan 0.000 0.439 644 L N -0.285 120.764 121.223 -0.289 0.000 2.509 644 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 644 L C 1.633 178.383 176.870 -0.199 0.000 1.123 644 L CA 0.309 54.952 54.840 -0.328 0.000 0.856 644 L CB -0.041 41.586 42.059 -0.721 0.000 0.985 644 L HN 0.122 nan 8.230 nan 0.000 0.456 645 M N -1.190 118.324 119.600 -0.143 0.000 2.510 645 M HA 0.174 4.654 4.480 -0.000 0.000 0.256 645 M C 2.110 178.378 176.300 -0.053 0.000 1.132 645 M CA 0.484 55.745 55.300 -0.066 0.000 1.105 645 M CB -0.666 31.905 32.600 -0.048 0.000 1.375 645 M HN 0.123 nan 8.290 nan 0.000 0.477 646 G N -0.247 108.478 108.800 -0.125 0.000 2.491 646 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 646 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 646 G C 0.241 175.048 174.900 -0.153 0.000 1.180 646 G CA 0.569 45.550 45.100 -0.198 0.000 0.774 646 G HN 0.384 nan 8.290 nan 0.000 0.562 647 Y N 0.987 121.300 120.300 0.021 0.000 2.578 647 Y HA 0.122 4.672 4.550 -0.000 0.000 0.339 647 Y C 1.451 177.356 175.900 0.009 0.000 1.231 647 Y CA 0.014 58.154 58.100 0.067 0.000 1.461 647 Y CB 0.628 39.172 38.460 0.139 0.000 1.323 647 Y HN 0.032 nan 8.280 nan 0.000 0.590 648 D N 0.384 120.884 120.400 0.167 0.000 2.240 648 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 648 D C 0.954 177.271 176.300 0.027 0.000 0.963 648 D CA 1.400 55.447 54.000 0.078 0.000 0.863 648 D CB 0.129 40.971 40.800 0.070 0.000 0.973 648 D HN 0.658 nan 8.370 nan 0.000 0.501 649 T N -1.905 112.630 114.554 -0.032 0.000 3.584 649 T HA 0.143 4.493 4.350 -0.000 0.000 0.259 649 T C 0.948 175.301 174.700 -0.578 0.000 1.009 649 T CA -0.645 61.352 62.100 -0.171 0.000 1.103 649 T CB -0.844 67.976 68.868 -0.079 0.000 1.099 649 T HN -0.123 nan 8.240 nan 0.000 0.539 650 F N 2.805 122.311 119.950 -0.740 0.000 2.091 650 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 650 F C 1.372 176.661 175.800 -0.852 0.000 1.103 650 F CA 1.715 59.011 58.000 -1.173 0.000 1.228 650 F CB -0.087 38.575 39.000 -0.564 0.000 0.984 650 F HN 0.213 nan 8.300 nan 0.000 0.477 651 D N -0.209 119.980 120.400 -0.352 0.000 2.378 651 D HA -0.121 4.519 4.640 -0.000 0.000 0.222 651 D C 1.658 177.727 176.300 -0.385 0.000 0.980 651 D CA 0.920 54.730 54.000 -0.316 0.000 0.907 651 D CB -0.227 40.454 40.800 -0.199 0.000 0.899 651 D HN 0.551 nan 8.370 nan 0.000 0.527 652 Q N -1.010 118.530 119.800 -0.432 0.000 2.247 652 Q HA 0.159 4.499 4.340 -0.000 0.000 0.211 652 Q C 0.271 176.166 176.000 -0.174 0.000 0.861 652 Q CA -0.297 55.325 55.803 -0.302 0.000 0.949 652 Q CB 0.604 29.208 28.738 -0.222 0.000 1.115 652 Q HN 0.289 nan 8.270 nan 0.000 0.507 653 F N 1.642 121.373 119.950 -0.366 0.000 2.532 653 F HA -0.010 4.517 4.527 -0.000 0.000 0.323 653 F C 1.635 177.241 175.800 -0.322 0.000 1.234 653 F CA -0.489 57.291 58.000 -0.366 0.000 1.323 653 F CB 0.440 39.117 39.000 -0.538 0.000 1.183 653 F HN -0.004 nan 8.300 nan 0.000 0.589 654 T N -1.695 112.831 114.554 -0.046 0.000 2.856 654 T HA -0.031 4.319 4.350 -0.000 0.000 0.306 654 T C 0.942 175.565 174.700 -0.128 0.000 1.062 654 T CA -0.761 61.280 62.100 -0.098 0.000 1.083 654 T CB 1.273 70.087 68.868 -0.091 0.000 0.984 654 T HN 0.648 nan 8.240 nan 0.000 0.542 655 E N 0.492 120.614 120.200 -0.131 0.000 2.160 655 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 655 E C 1.853 178.399 176.600 -0.091 0.000 0.991 655 E CA 1.748 58.073 56.400 -0.124 0.000 0.810 655 E CB -0.167 29.445 29.700 -0.145 0.000 0.742 655 E HN 0.964 nan 8.360 nan 0.000 0.466 656 E N 0.183 120.332 120.200 -0.084 0.000 2.047 656 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 656 E C 2.266 178.824 176.600 -0.069 0.000 0.987 656 E CA 1.286 57.650 56.400 -0.061 0.000 0.799 656 E CB -0.102 29.564 29.700 -0.057 0.000 0.752 656 E HN 0.004 nan 8.360 nan 0.000 0.449 657 R N 0.512 120.946 120.500 -0.110 0.000 2.075 657 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 657 R C 2.381 178.614 176.300 -0.111 0.000 1.126 657 R CA 1.480 57.493 56.100 -0.146 0.000 0.963 657 R CB -0.067 30.072 30.300 -0.268 0.000 0.858 657 R HN 0.104 nan 8.270 nan 0.000 0.435 658 R N -0.548 119.855 120.500 -0.163 0.000 2.073 658 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 658 R C 2.389 178.752 176.300 0.104 0.000 1.134 658 R CA 1.800 57.785 56.100 -0.191 0.000 0.952 658 R CB -0.439 29.644 30.300 -0.361 0.000 0.850 658 R HN 0.162 nan 8.270 nan 0.000 0.433 659 S N 0.293 116.023 115.700 0.050 0.000 2.423 659 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 659 S C 1.950 176.599 174.600 0.083 0.000 1.014 659 S CA 1.166 59.418 58.200 0.087 0.000 0.965 659 S CB -0.079 63.155 63.200 0.056 0.000 0.785 659 S HN 0.298 nan 8.310 nan 0.000 0.495 660 S N 1.125 116.854 115.700 0.048 0.000 2.355 660 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 660 S C 1.752 176.389 174.600 0.060 0.000 1.031 660 S CA 0.814 59.036 58.200 0.037 0.000 0.993 660 S CB -0.313 62.886 63.200 -0.002 0.000 0.859 660 S HN 0.471 nan 8.310 nan 0.000 0.453 661 I N 1.172 121.798 120.570 0.094 0.000 2.252 661 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 661 I C 2.148 178.335 176.117 0.116 0.000 1.102 661 I CA 0.960 62.342 61.300 0.136 0.000 1.385 661 I CB -0.349 37.800 38.000 0.248 0.000 1.064 661 I HN 0.291 nan 8.210 nan 0.000 0.414 662 L N 0.084 121.396 121.223 0.148 0.000 2.083 662 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 662 L C 2.606 179.522 176.870 0.077 0.000 1.083 662 L CA 1.525 56.437 54.840 0.120 0.000 0.752 662 L CB -0.763 41.407 42.059 0.186 0.000 0.899 662 L HN 0.244 nan 8.230 nan 0.000 0.433 663 T N -1.148 113.449 114.554 0.072 0.000 2.777 663 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 663 T C 1.752 176.448 174.700 -0.006 0.000 1.040 663 T CA 1.262 63.392 62.100 0.049 0.000 1.141 663 T CB -0.075 68.843 68.868 0.083 0.000 0.868 663 T HN 0.292 nan 8.240 nan 0.000 0.444 664 E N 0.326 120.527 120.200 0.003 0.000 2.152 664 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 664 E C 2.333 178.883 176.600 -0.084 0.000 0.983 664 E CA 0.973 57.355 56.400 -0.030 0.000 0.818 664 E CB -0.031 29.665 29.700 -0.007 0.000 0.758 664 E HN 0.327 nan 8.360 nan 0.000 0.467 665 T N 0.557 115.083 114.554 -0.046 0.000 2.857 665 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 665 T C 1.463 176.152 174.700 -0.020 0.000 1.048 665 T CA 0.476 62.565 62.100 -0.018 0.000 1.139 665 T CB -0.002 68.892 68.868 0.044 0.000 0.874 665 T HN -0.000 nan 8.240 nan 0.000 0.455 666 L N 0.942 122.081 121.223 -0.141 0.000 2.109 666 L HA 0.182 4.522 4.340 -0.000 0.000 0.207 666 L C 2.485 179.081 176.870 -0.457 0.000 1.086 666 L CA 1.451 56.034 54.840 -0.429 0.000 0.760 666 L CB -0.689 40.957 42.059 -0.688 0.000 0.910 666 L HN 0.090 nan 8.230 nan 0.000 0.437 667 R N -1.027 119.265 120.500 -0.347 0.000 2.081 667 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 667 R C 2.361 178.592 176.300 -0.115 0.000 1.131 667 R CA 1.431 57.459 56.100 -0.120 0.000 0.960 667 R CB -0.217 30.072 30.300 -0.018 0.000 0.856 667 R HN 0.212 nan 8.270 nan 0.000 0.436 668 R N -0.121 120.231 120.500 -0.247 0.000 2.073 668 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 668 R C 0.439 176.483 176.300 -0.427 0.000 1.134 668 R CA 1.429 57.262 56.100 -0.445 0.000 0.952 668 R CB 0.017 29.832 30.300 -0.808 0.000 0.850 668 R HN 0.074 nan 8.270 nan 0.000 0.433 669 F N 1.688 121.676 119.950 0.063 0.000 2.916 669 F HA 0.288 4.815 4.527 -0.000 0.000 0.294 669 F C 0.126 176.060 175.800 0.223 0.000 1.189 669 F CA 0.203 58.288 58.000 0.142 0.000 1.369 669 F CB -0.328 38.793 39.000 0.202 0.000 0.961 669 F HN 0.168 nan 8.300 nan 0.000 0.508 670 S N 0.000 115.848 115.700 0.247 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.356 58.200 0.260 0.000 1.107 670 S CB 0.000 63.343 63.200 0.239 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517