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 2xxr_1_B DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRDKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.623 174.600 0.038 0.000 1.055 432 S CA 0.000 58.244 58.200 0.074 0.000 1.107 432 S CB 0.000 63.231 63.200 0.052 0.000 0.593 433 L N 2.709 123.951 121.223 0.032 0.000 2.371 433 L HA 0.442 4.782 4.340 -0.001 0.000 0.272 433 L C -0.320 176.527 176.870 -0.038 0.000 1.124 433 L CA -0.692 54.082 54.840 -0.110 0.000 0.816 433 L CB 0.223 42.057 42.059 -0.374 0.000 1.129 433 L HN 0.510 nan 8.230 nan 0.000 0.448 434 I N 3.813 124.334 120.570 -0.082 0.000 2.352 434 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 434 I C 0.091 176.146 176.117 -0.103 0.000 1.036 434 I CA -0.215 61.052 61.300 -0.056 0.000 1.336 434 I CB 1.297 39.266 38.000 -0.052 0.000 1.407 434 I HN 0.183 nan 8.210 nan 0.000 0.497 435 V N 5.880 125.749 119.914 -0.076 0.000 2.357 435 V HA 0.254 4.374 4.120 -0.001 0.000 0.284 435 V C 0.517 176.524 176.094 -0.145 0.000 1.018 435 V CA -0.554 61.666 62.300 -0.133 0.000 0.841 435 V CB 1.639 33.383 31.823 -0.132 0.000 0.991 435 V HN 0.812 nan 8.190 nan 0.000 0.437 436 T N 3.856 118.315 114.554 -0.158 0.000 2.889 436 T HA 0.576 4.925 4.350 -0.001 0.000 0.291 436 T C -0.100 174.482 174.700 -0.197 0.000 0.995 436 T CA 0.261 62.264 62.100 -0.162 0.000 1.092 436 T CB 1.234 70.020 68.868 -0.137 0.000 0.954 436 T HN 0.916 nan 8.240 nan 0.000 0.506 437 T N 3.130 117.544 114.554 -0.233 0.000 2.671 437 T HA 0.687 5.036 4.350 -0.001 0.000 0.300 437 T C -1.826 172.705 174.700 -0.282 0.000 1.238 437 T CA -0.646 61.295 62.100 -0.265 0.000 1.020 437 T CB 1.059 69.737 68.868 -0.317 0.000 1.503 437 T HN 0.671 nan 8.240 nan 0.000 0.497 438 I N 1.308 121.697 120.570 -0.301 0.000 2.827 438 I HA 0.520 4.690 4.170 -0.001 0.000 0.298 438 I C -1.235 174.736 176.117 -0.244 0.000 1.235 438 I CA -1.206 59.911 61.300 -0.305 0.000 1.021 438 I CB 1.734 39.438 38.000 -0.494 0.000 1.259 438 I HN 0.602 nan 8.210 nan 0.000 0.427 439 L N 5.764 126.870 121.223 -0.194 0.000 2.462 439 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 439 L C -0.564 176.266 176.870 -0.068 0.000 1.166 439 L CA 0.497 55.244 54.840 -0.155 0.000 0.880 439 L CB 0.205 42.182 42.059 -0.137 0.000 1.142 439 L HN 0.495 nan 8.230 nan 0.000 0.473 440 E N 2.873 123.050 120.200 -0.038 0.000 2.539 440 E HA 0.160 4.510 4.350 -0.001 0.000 0.332 440 E C -1.232 175.382 176.600 0.024 0.000 0.910 440 E CA -0.380 56.059 56.400 0.066 0.000 0.785 440 E CB 0.996 30.783 29.700 0.145 0.000 1.406 440 E HN 0.457 nan 8.360 nan 0.000 0.391 441 E N 4.952 125.093 120.200 -0.099 0.000 2.384 441 E HA 0.131 4.480 4.350 -0.001 0.000 0.266 441 E C -1.767 174.309 176.600 -0.874 0.000 1.012 441 E CA -1.463 54.679 56.400 -0.431 0.000 0.901 441 E CB 0.917 30.422 29.700 -0.325 0.000 0.967 441 E HN 0.315 nan 8.360 nan 0.000 0.435 442 P HA 0.071 nan 4.420 nan 0.000 0.266 442 P C -0.169 176.582 177.300 -0.914 0.000 1.561 442 P CA 0.134 62.535 63.100 -1.165 0.000 1.089 442 P CB 0.054 30.928 31.700 -1.376 0.000 1.534 443 Y N -0.246 119.765 120.300 -0.482 0.000 2.243 443 Y HA 0.065 4.614 4.550 -0.001 0.000 0.293 443 Y C 1.292 176.980 175.900 -0.354 0.000 1.124 443 Y CA 0.743 58.669 58.100 -0.290 0.000 1.159 443 Y CB -0.070 38.312 38.460 -0.130 0.000 1.008 443 Y HN -0.257 nan 8.280 nan 0.000 0.527 444 V N 1.737 121.555 119.914 -0.160 0.000 2.655 444 V HA 0.434 4.553 4.120 -0.001 0.000 0.301 444 V C -0.915 175.062 176.094 -0.194 0.000 1.082 444 V CA -0.983 61.196 62.300 -0.201 0.000 0.899 444 V CB 1.872 33.580 31.823 -0.193 0.000 1.014 444 V HN 0.146 nan 8.190 nan 0.000 0.429 445 L N 0.459 121.580 121.223 -0.171 0.000 2.491 445 L HA 0.805 5.144 4.340 -0.001 0.000 0.254 445 L C -1.188 175.633 176.870 -0.082 0.000 1.048 445 L CA -0.893 53.865 54.840 -0.137 0.000 0.855 445 L CB 1.713 43.733 42.059 -0.064 0.000 1.466 445 L HN 0.312 nan 8.230 nan 0.000 0.409 446 F N 1.363 121.344 119.950 0.051 0.000 2.504 446 F HA 0.347 4.874 4.527 -0.001 0.000 0.369 446 F C 0.954 176.742 175.800 -0.021 0.000 1.082 446 F CA 0.013 57.994 58.000 -0.031 0.000 1.216 446 F CB 0.665 39.626 39.000 -0.065 0.000 1.108 446 F HN 0.500 nan 8.300 nan 0.000 0.554 447 K N 3.789 124.279 120.400 0.151 0.000 2.436 447 K HA 0.092 4.412 4.320 -0.001 0.000 0.275 447 K C -0.450 176.189 176.600 0.065 0.000 0.999 447 K CA -0.272 56.076 56.287 0.102 0.000 0.980 447 K CB 0.485 33.025 32.500 0.068 0.000 0.919 447 K HN 0.558 nan 8.250 nan 0.000 0.484 448 K N 1.810 122.246 120.400 0.060 0.000 2.183 448 K HA 0.192 4.511 4.320 -0.001 0.000 0.274 448 K C -0.751 175.850 176.600 0.002 0.000 1.009 448 K CA -0.399 55.903 56.287 0.025 0.000 0.888 448 K CB 1.753 34.276 32.500 0.038 0.000 1.078 448 K HN 0.430 nan 8.250 nan 0.000 0.459 449 S N 1.313 116.996 115.700 -0.029 0.000 2.556 449 S HA 0.185 4.655 4.470 -0.001 0.000 0.271 449 S C -0.325 174.249 174.600 -0.043 0.000 1.135 449 S CA -0.759 57.419 58.200 -0.035 0.000 0.858 449 S CB 1.205 64.372 63.200 -0.056 0.000 1.114 449 S HN 0.584 nan 8.310 nan 0.000 0.468 450 D N 1.440 121.820 120.400 -0.032 0.000 2.312 450 D HA 0.134 4.774 4.640 -0.001 0.000 0.211 450 D C 0.160 176.435 176.300 -0.042 0.000 0.964 450 D CA 1.178 55.159 54.000 -0.032 0.000 0.877 450 D CB 0.240 41.028 40.800 -0.020 0.000 0.924 450 D HN 0.244 nan 8.370 nan 0.000 0.515 451 K N 0.441 120.810 120.400 -0.052 0.000 2.295 451 K HA 0.473 4.792 4.320 -0.001 0.000 0.239 451 K C -2.489 174.038 176.600 -0.122 0.000 0.991 451 K CA -2.203 54.047 56.287 -0.061 0.000 0.845 451 K CB 0.551 33.031 32.500 -0.034 0.000 1.197 451 K HN -0.208 nan 8.250 nan 0.000 0.441 452 P HA 0.191 nan 4.420 nan 0.000 0.269 452 P C -0.547 176.426 177.300 -0.545 0.000 1.209 452 P CA -0.033 62.869 63.100 -0.330 0.000 0.776 452 P CB 0.439 31.967 31.700 -0.288 0.000 0.876 453 L N 2.582 123.414 121.223 -0.653 0.000 2.342 453 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 453 L C -0.532 175.841 176.870 -0.827 0.000 1.008 453 L CA -0.827 53.651 54.840 -0.603 0.000 0.818 453 L CB 1.136 43.015 42.059 -0.301 0.000 1.296 453 L HN 0.356 nan 8.230 nan 0.000 0.427 454 Y N -0.245 120.025 120.300 -0.050 0.000 2.570 454 Y HA 0.702 5.252 4.550 -0.001 0.000 0.345 454 Y C 0.879 176.770 175.900 -0.015 0.000 1.014 454 Y CA -0.172 57.908 58.100 -0.035 0.000 1.063 454 Y CB 1.521 39.969 38.460 -0.021 0.000 1.272 454 Y HN 0.779 nan 8.280 nan 0.000 0.477 455 G N 1.520 110.432 108.800 0.186 0.000 2.594 455 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.297 455 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.297 455 G C 0.784 175.795 174.900 0.185 0.000 1.273 455 G CA 0.726 45.921 45.100 0.158 0.000 0.974 455 G HN 0.705 nan 8.290 nan 0.000 0.552 456 N N 0.841 119.652 118.700 0.185 0.000 2.381 456 N HA -0.047 4.693 4.740 -0.001 0.000 0.182 456 N C 1.642 177.296 175.510 0.239 0.000 1.025 456 N CA 1.396 54.620 53.050 0.291 0.000 0.888 456 N CB -0.394 38.191 38.487 0.164 0.000 0.965 456 N HN 0.584 nan 8.380 nan 0.000 0.438 457 D N 0.866 121.331 120.400 0.108 0.000 2.310 457 D HA -0.032 4.607 4.640 -0.001 0.000 0.212 457 D C 1.542 177.825 176.300 -0.028 0.000 0.965 457 D CA 0.479 54.512 54.000 0.055 0.000 0.879 457 D CB 0.118 40.940 40.800 0.036 0.000 0.921 457 D HN 0.179 nan 8.370 nan 0.000 0.510 458 R N -1.178 119.225 120.500 -0.162 0.000 2.237 458 R HA 0.019 4.358 4.340 -0.001 0.000 0.219 458 R C -0.001 176.046 176.300 -0.422 0.000 1.080 458 R CA 0.430 56.294 56.100 -0.393 0.000 0.995 458 R CB 0.065 29.952 30.300 -0.688 0.000 0.875 458 R HN 0.144 nan 8.270 nan 0.000 0.462 459 F N 0.338 120.341 119.950 0.088 0.000 2.492 459 F HA 0.315 4.841 4.527 -0.001 0.000 0.327 459 F C 0.236 176.039 175.800 0.006 0.000 1.079 459 F CA -1.157 56.850 58.000 0.011 0.000 0.967 459 F CB 1.525 40.500 39.000 -0.042 0.000 1.169 459 F HN -0.061 nan 8.300 nan 0.000 0.472 460 E N 0.372 120.656 120.200 0.139 0.000 2.449 460 E HA 0.859 5.209 4.350 -0.001 0.000 0.278 460 E C -0.709 175.711 176.600 -0.299 0.000 0.992 460 E CA -1.367 55.056 56.400 0.040 0.000 0.807 460 E CB 2.467 32.290 29.700 0.205 0.000 1.350 460 E HN 0.943 nan 8.360 nan 0.000 0.462 461 G N -0.370 107.962 108.800 -0.779 0.000 2.361 461 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.331 461 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.331 461 G C -0.602 173.437 174.900 -1.435 0.000 1.324 461 G CA -0.305 43.785 45.100 -1.684 0.000 0.984 461 G HN 0.640 nan 8.290 nan 0.000 0.586 462 Y N -0.077 119.318 120.300 -1.507 0.000 2.128 462 Y HA -0.124 4.425 4.550 -0.001 0.000 0.284 462 Y C 2.956 178.708 175.900 -0.245 0.000 1.154 462 Y CA 3.111 60.858 58.100 -0.588 0.000 1.149 462 Y CB -0.425 38.017 38.460 -0.031 0.000 0.976 462 Y HN 0.555 nan 8.280 nan 0.000 0.505 463 C N -0.023 119.278 119.300 0.001 0.000 2.446 463 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 463 C C 2.645 177.503 174.990 -0.221 0.000 1.366 463 C CA 0.359 59.325 59.018 -0.087 0.000 1.763 463 C CB -1.309 26.425 27.740 -0.010 0.000 1.929 463 C HN 0.585 nan 8.230 nan 0.000 0.509 464 I N 1.171 121.610 120.570 -0.219 0.000 2.286 464 I HA -0.088 4.081 4.170 -0.001 0.000 0.245 464 I C 2.091 178.140 176.117 -0.113 0.000 1.104 464 I CA 1.622 62.834 61.300 -0.146 0.000 1.397 464 I CB -1.442 36.512 38.000 -0.077 0.000 1.072 464 I HN 0.283 nan 8.210 nan 0.000 0.417 465 D N 0.846 121.173 120.400 -0.122 0.000 2.117 465 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 465 D C 2.183 178.376 176.300 -0.177 0.000 0.987 465 D CA 0.863 54.823 54.000 -0.066 0.000 0.829 465 D CB -0.274 40.550 40.800 0.040 0.000 0.961 465 D HN 0.169 nan 8.370 nan 0.000 0.460 466 L N 0.577 121.604 121.223 -0.327 0.000 2.012 466 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 466 L C 2.074 178.792 176.870 -0.254 0.000 1.073 466 L CA 1.406 56.033 54.840 -0.355 0.000 0.748 466 L CB -0.746 40.997 42.059 -0.527 0.000 0.891 466 L HN 0.038 nan 8.230 nan 0.000 0.431 467 L N -0.182 120.882 121.223 -0.265 0.000 2.046 467 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 467 L C 2.732 179.416 176.870 -0.309 0.000 1.077 467 L CA 2.005 56.661 54.840 -0.306 0.000 0.747 467 L CB -0.823 40.991 42.059 -0.408 0.000 0.896 467 L HN 0.391 nan 8.230 nan 0.000 0.432 468 R N -0.684 119.714 120.500 -0.171 0.000 2.091 468 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 468 R C 2.109 178.356 176.300 -0.090 0.000 1.136 468 R CA 1.638 57.712 56.100 -0.043 0.000 0.959 468 R CB -0.159 30.166 30.300 0.042 0.000 0.856 468 R HN 0.450 nan 8.270 nan 0.000 0.437 469 E N 0.710 120.852 120.200 -0.096 0.000 2.072 469 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 469 E C 2.164 178.710 176.600 -0.090 0.000 0.985 469 E CA 1.032 57.385 56.400 -0.079 0.000 0.801 469 E CB -0.190 29.468 29.700 -0.070 0.000 0.750 469 E HN 0.424 nan 8.360 nan 0.000 0.452 470 L N 0.846 122.010 121.223 -0.098 0.000 2.042 470 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 470 L C 2.740 179.494 176.870 -0.194 0.000 1.076 470 L CA 1.328 56.148 54.840 -0.032 0.000 0.749 470 L CB -0.537 41.573 42.059 0.084 0.000 0.893 470 L HN 0.110 nan 8.230 nan 0.000 0.432 471 S N -0.937 114.458 115.700 -0.508 0.000 2.382 471 S HA -0.179 4.290 4.470 -0.001 0.000 0.228 471 S C 1.968 176.317 174.600 -0.420 0.000 1.027 471 S CA 1.921 59.544 58.200 -0.961 0.000 0.991 471 S CB -0.205 62.613 63.200 -0.637 0.000 0.823 471 S HN 0.421 nan 8.310 nan 0.000 0.469 472 T N 2.003 116.431 114.554 -0.209 0.000 2.821 472 T HA 0.096 4.445 4.350 -0.001 0.000 0.267 472 T C 1.665 176.321 174.700 -0.073 0.000 1.046 472 T CA 1.444 63.479 62.100 -0.107 0.000 1.139 472 T CB -0.254 68.578 68.868 -0.061 0.000 0.871 472 T HN 0.412 nan 8.240 nan 0.000 0.454 473 I N 0.203 120.738 120.570 -0.059 0.000 2.333 473 I HA 0.003 4.172 4.170 -0.001 0.000 0.246 473 I C 1.929 178.058 176.117 0.020 0.000 1.106 473 I CA 1.112 62.408 61.300 -0.007 0.000 1.411 473 I CB -0.091 37.920 38.000 0.017 0.000 1.082 473 I HN 0.171 nan 8.210 nan 0.000 0.420 474 L N -0.187 121.056 121.223 0.034 0.000 2.416 474 L HA 0.263 4.603 4.340 -0.001 0.000 0.216 474 L C 1.443 178.398 176.870 0.141 0.000 1.098 474 L CA 0.599 55.530 54.840 0.152 0.000 0.840 474 L CB -0.151 42.136 42.059 0.380 0.000 0.981 474 L HN 0.447 nan 8.230 nan 0.000 0.462 475 G N 1.057 109.851 108.800 -0.009 0.000 2.149 475 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.235 475 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.235 475 G C 0.085 175.033 174.900 0.081 0.000 1.018 475 G CA 0.170 45.273 45.100 0.005 0.000 0.728 475 G HN 0.310 nan 8.290 nan 0.000 0.508 476 F N 0.780 120.799 119.950 0.115 0.000 2.403 476 F HA 0.874 5.400 4.527 -0.001 0.000 0.326 476 F C 0.602 176.486 175.800 0.141 0.000 1.081 476 F CA -0.752 57.321 58.000 0.121 0.000 1.041 476 F CB 0.758 39.824 39.000 0.109 0.000 1.234 476 F HN 0.290 nan 8.300 nan 0.000 0.503 477 T N -0.194 114.558 114.554 0.330 0.000 2.944 477 T HA 0.735 5.084 4.350 -0.001 0.000 0.284 477 T C -1.179 173.754 174.700 0.388 0.000 1.010 477 T CA -0.556 61.664 62.100 0.200 0.000 1.025 477 T CB 1.583 70.479 68.868 0.048 0.000 1.079 477 T HN 0.986 nan 8.240 nan 0.000 0.516 478 Y N -2.124 118.260 120.300 0.140 0.000 2.624 478 Y HA 0.737 5.287 4.550 -0.001 0.000 0.334 478 Y C -1.137 174.798 175.900 0.058 0.000 1.155 478 Y CA -1.295 56.875 58.100 0.116 0.000 1.046 478 Y CB 1.459 40.034 38.460 0.192 0.000 1.316 478 Y HN 0.872 nan 8.280 nan 0.000 0.457 479 E N 2.739 123.051 120.200 0.186 0.000 2.216 479 E HA 0.491 4.841 4.350 -0.001 0.000 0.260 479 E C -1.514 175.168 176.600 0.137 0.000 0.880 479 E CA -0.729 55.740 56.400 0.115 0.000 0.765 479 E CB 1.300 31.036 29.700 0.060 0.000 1.174 479 E HN 0.758 nan 8.360 nan 0.000 0.417 480 I N 4.360 125.020 120.570 0.149 0.000 2.496 480 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 480 I C 0.305 176.394 176.117 -0.046 0.000 1.080 480 I CA 0.057 61.344 61.300 -0.022 0.000 1.404 480 I CB 0.637 38.527 38.000 -0.184 0.000 1.403 480 I HN 0.354 nan 8.210 nan 0.000 0.539 481 R N 6.447 126.877 120.500 -0.116 0.000 2.532 481 R HA 0.511 4.850 4.340 -0.001 0.000 0.297 481 R C -1.186 175.036 176.300 -0.129 0.000 0.984 481 R CA -0.940 55.126 56.100 -0.057 0.000 0.884 481 R CB 1.936 32.227 30.300 -0.015 0.000 1.182 481 R HN 0.519 nan 8.270 nan 0.000 0.442 482 L N 2.698 123.872 121.223 -0.082 0.000 2.453 482 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 482 L C 0.783 177.613 176.870 -0.067 0.000 1.182 482 L CA -0.212 54.567 54.840 -0.101 0.000 0.858 482 L CB 0.791 42.849 42.059 -0.003 0.000 1.120 482 L HN 0.359 nan 8.230 nan 0.000 0.474 483 V N 4.503 124.353 119.914 -0.106 0.000 2.617 483 V HA -0.108 4.012 4.120 -0.001 0.000 0.304 483 V C 1.394 177.465 176.094 -0.038 0.000 1.040 483 V CA 0.539 62.791 62.300 -0.080 0.000 1.149 483 V CB 0.914 32.668 31.823 -0.115 0.000 0.914 483 V HN 0.920 nan 8.190 nan 0.000 0.487 484 E N 3.157 123.348 120.200 -0.015 0.000 2.058 484 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 484 E C 1.397 178.004 176.600 0.011 0.000 0.997 484 E CA 1.831 58.235 56.400 0.007 0.000 0.801 484 E CB 0.056 29.764 29.700 0.013 0.000 0.746 484 E HN 1.066 nan 8.360 nan 0.000 0.450 485 D N -1.340 119.065 120.400 0.008 0.000 2.349 485 D HA 0.014 4.653 4.640 -0.001 0.000 0.224 485 D C 1.083 177.390 176.300 0.012 0.000 1.029 485 D CA 0.798 54.809 54.000 0.019 0.000 0.879 485 D CB 0.010 40.828 40.800 0.031 0.000 0.906 485 D HN 0.264 nan 8.370 nan 0.000 0.528 486 G N 0.230 109.020 108.800 -0.016 0.000 2.198 486 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 486 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 486 G C -0.015 174.858 174.900 -0.044 0.000 1.025 486 G CA 0.500 45.578 45.100 -0.037 0.000 0.769 486 G HN 0.508 nan 8.290 nan 0.000 0.507 487 K N -1.645 118.731 120.400 -0.039 0.000 2.267 487 K HA 0.605 4.924 4.320 -0.001 0.000 0.246 487 K C 0.635 177.207 176.600 -0.047 0.000 0.954 487 K CA -1.104 55.194 56.287 0.019 0.000 0.824 487 K CB 1.265 33.822 32.500 0.093 0.000 1.167 487 K HN 0.001 nan 8.250 nan 0.000 0.431 488 Y N 0.664 121.002 120.300 0.063 0.000 2.114 488 Y HA 0.048 4.597 4.550 -0.001 0.000 0.284 488 Y C 1.190 177.155 175.900 0.109 0.000 1.119 488 Y CA 1.291 59.428 58.100 0.062 0.000 1.108 488 Y CB 0.389 38.887 38.460 0.064 0.000 0.995 488 Y HN 0.773 nan 8.280 nan 0.000 0.491 489 G N -0.987 108.016 108.800 0.339 0.000 2.088 489 G HA2 0.499 4.459 3.960 -0.001 0.000 0.222 489 G HA3 0.499 4.459 3.960 -0.001 0.000 0.222 489 G C -1.833 173.341 174.900 0.457 0.000 1.690 489 G CA -0.418 44.907 45.100 0.375 0.000 0.923 489 G HN 0.449 nan 8.290 nan 0.000 0.730 490 A N 1.784 124.808 122.820 0.340 0.000 2.587 490 A HA 0.910 5.230 4.320 -0.001 0.000 0.293 490 A C -0.476 176.839 177.584 -0.448 0.000 1.087 490 A CA -0.600 51.443 52.037 0.009 0.000 0.692 490 A CB 2.026 21.033 19.000 0.011 0.000 1.291 490 A HN 1.008 nan 8.150 nan 0.000 0.407 491 Q N 0.843 120.077 119.800 -0.944 0.000 2.241 491 Q HA 0.284 4.624 4.340 -0.001 0.000 0.254 491 Q C -0.918 174.813 176.000 -0.447 0.000 0.917 491 Q CA -0.564 54.610 55.803 -1.049 0.000 0.919 491 Q CB 1.065 29.003 28.738 -1.333 0.000 1.237 491 Q HN 0.774 nan 8.270 nan 0.000 0.434 492 D N 2.640 122.859 120.400 -0.301 0.000 2.350 492 D HA -0.040 4.599 4.640 -0.001 0.000 0.249 492 D C 0.009 176.234 176.300 -0.125 0.000 1.119 492 D CA -0.095 53.817 54.000 -0.148 0.000 0.886 492 D CB 1.136 41.886 40.800 -0.083 0.000 1.195 492 D HN 0.637 nan 8.370 nan 0.000 0.437 493 D N 2.667 123.024 120.400 -0.073 0.000 2.092 493 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 493 D C 1.967 178.245 176.300 -0.035 0.000 0.994 493 D CA 1.741 55.712 54.000 -0.048 0.000 0.828 493 D CB -0.023 40.771 40.800 -0.010 0.000 0.963 493 D HN 0.470 nan 8.370 nan 0.000 0.450 494 V N 1.355 121.255 119.914 -0.024 0.000 2.239 494 V HA -0.148 3.972 4.120 -0.001 0.000 0.242 494 V C 1.575 177.660 176.094 -0.015 0.000 1.038 494 V CA 1.965 64.257 62.300 -0.013 0.000 1.002 494 V CB -0.962 30.859 31.823 -0.005 0.000 0.641 494 V HN 0.077 nan 8.190 nan 0.000 0.449 495 N N 1.128 119.816 118.700 -0.019 0.000 2.336 495 N HA 0.217 4.957 4.740 -0.001 0.000 0.189 495 N C 1.447 176.945 175.510 -0.019 0.000 1.113 495 N CA 0.545 53.589 53.050 -0.011 0.000 0.858 495 N CB -0.105 38.381 38.487 -0.002 0.000 0.970 495 N HN 0.995 nan 8.380 nan 0.000 0.471 496 G N -0.209 108.560 108.800 -0.052 0.000 2.269 496 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.277 496 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.277 496 G C -0.388 174.461 174.900 -0.084 0.000 1.008 496 G CA 0.461 45.511 45.100 -0.084 0.000 0.774 496 G HN 0.552 nan 8.290 nan 0.000 0.511 497 Q N -1.513 118.249 119.800 -0.064 0.000 2.259 497 Q HA 0.494 4.834 4.340 -0.001 0.000 0.246 497 Q C -0.043 175.930 176.000 -0.046 0.000 0.920 497 Q CA -0.596 55.214 55.803 0.012 0.000 0.895 497 Q CB 1.009 29.773 28.738 0.044 0.000 1.220 497 Q HN 0.416 nan 8.270 nan 0.000 0.439 498 W N 1.790 123.105 121.300 0.025 0.000 2.332 498 W HA 0.190 4.850 4.660 -0.001 0.000 0.351 498 W C 0.481 177.017 176.519 0.028 0.000 1.195 498 W CA -0.023 57.340 57.345 0.030 0.000 1.334 498 W CB 0.707 30.182 29.460 0.026 0.000 1.206 498 W HN 0.708 nan 8.180 nan 0.000 0.637 499 N N 0.065 118.952 118.700 0.312 0.000 3.201 499 N HA 0.768 5.507 4.740 -0.001 0.000 0.344 499 N C 0.337 175.964 175.510 0.195 0.000 1.465 499 N CA -0.072 53.095 53.050 0.194 0.000 0.731 499 N CB 0.076 38.638 38.487 0.124 0.000 1.677 499 N HN 0.746 nan 8.380 nan 0.000 0.631 500 G N -0.438 108.431 108.800 0.115 0.000 2.601 500 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.261 500 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.261 500 G C 0.620 175.537 174.900 0.029 0.000 1.289 500 G CA 0.539 45.681 45.100 0.071 0.000 0.920 500 G HN 0.673 nan 8.290 nan 0.000 0.571 501 M N -0.410 119.181 119.600 -0.015 0.000 2.213 501 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 501 M C 2.757 179.017 176.300 -0.068 0.000 1.062 501 M CA 1.768 57.031 55.300 -0.061 0.000 1.105 501 M CB -0.435 32.108 32.600 -0.095 0.000 1.385 501 M HN 0.382 nan 8.290 nan 0.000 0.417 502 V N 0.198 120.093 119.914 -0.031 0.000 2.287 502 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 502 V C 2.407 178.417 176.094 -0.141 0.000 1.053 502 V CA 2.083 64.296 62.300 -0.146 0.000 1.027 502 V CB -0.766 30.942 31.823 -0.192 0.000 0.646 502 V HN 0.427 nan 8.190 nan 0.000 0.447 503 R N 0.715 121.220 120.500 0.009 0.000 2.091 503 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 503 R C 2.131 178.427 176.300 -0.007 0.000 1.136 503 R CA 1.821 57.947 56.100 0.045 0.000 0.959 503 R CB -0.578 29.800 30.300 0.129 0.000 0.856 503 R HN 0.637 nan 8.270 nan 0.000 0.437 504 E N 0.069 120.253 120.200 -0.026 0.000 2.110 504 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 504 E C 2.025 178.583 176.600 -0.070 0.000 0.988 504 E CA 1.542 57.918 56.400 -0.040 0.000 0.804 504 E CB -0.185 29.481 29.700 -0.056 0.000 0.745 504 E HN 0.369 nan 8.360 nan 0.000 0.458 505 L N 0.627 121.775 121.223 -0.124 0.000 2.027 505 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 505 L C 2.550 179.347 176.870 -0.123 0.000 1.074 505 L CA 0.829 55.562 54.840 -0.178 0.000 0.745 505 L CB -0.397 41.510 42.059 -0.254 0.000 0.898 505 L HN 0.106 nan 8.230 nan 0.000 0.433 506 I N 0.211 120.718 120.570 -0.106 0.000 2.194 506 I HA -0.329 3.840 4.170 -0.001 0.000 0.246 506 I C 1.458 177.639 176.117 0.107 0.000 1.093 506 I CA 1.367 62.646 61.300 -0.035 0.000 1.355 506 I CB -0.321 37.627 38.000 -0.086 0.000 1.046 506 I HN 0.291 nan 8.210 nan 0.000 0.413 507 D N -0.752 119.694 120.400 0.078 0.000 2.340 507 D HA -0.001 4.639 4.640 -0.001 0.000 0.220 507 D C 0.330 176.732 176.300 0.169 0.000 1.039 507 D CA 0.328 54.381 54.000 0.088 0.000 0.866 507 D CB -0.207 40.619 40.800 0.044 0.000 0.913 507 D HN 0.380 nan 8.370 nan 0.000 0.523 508 H N -0.797 118.238 119.070 -0.058 0.000 2.862 508 H HA -0.170 4.386 4.556 -0.001 0.000 0.290 508 H C 0.908 176.206 175.328 -0.049 0.000 1.211 508 H CA 0.587 56.602 56.048 -0.056 0.000 1.140 508 H CB -0.962 28.774 29.762 -0.043 0.000 1.341 508 H HN 0.260 nan 8.280 nan 0.000 0.392 509 K N 0.042 120.462 120.400 0.033 0.000 2.365 509 K HA 0.334 4.654 4.320 -0.001 0.000 0.197 509 K C 0.957 177.534 176.600 -0.039 0.000 1.042 509 K CA 0.826 57.113 56.287 0.001 0.000 0.987 509 K CB 0.748 33.246 32.500 -0.002 0.000 0.779 509 K HN 0.293 nan 8.250 nan 0.000 0.484 510 A N 0.460 123.231 122.820 -0.082 0.000 2.498 510 A HA 0.291 4.610 4.320 -0.001 0.000 0.298 510 A C -0.551 176.925 177.584 -0.181 0.000 1.075 510 A CA -0.781 51.184 52.037 -0.121 0.000 0.714 510 A CB 1.305 20.227 19.000 -0.131 0.000 1.299 510 A HN -0.060 nan 8.150 nan 0.000 0.407 511 D N 0.016 120.292 120.400 -0.206 0.000 2.216 511 D HA 0.165 4.805 4.640 -0.001 0.000 0.208 511 D C 0.113 176.228 176.300 -0.308 0.000 0.960 511 D CA 1.283 55.119 54.000 -0.273 0.000 0.861 511 D CB 0.285 40.888 40.800 -0.328 0.000 0.985 511 D HN 0.430 nan 8.370 nan 0.000 0.493 512 L N -0.038 121.011 121.223 -0.291 0.000 2.409 512 L HA 0.594 4.934 4.340 -0.001 0.000 0.262 512 L C -0.964 175.776 176.870 -0.217 0.000 0.992 512 L CA -1.076 53.600 54.840 -0.273 0.000 0.817 512 L CB 2.486 44.349 42.059 -0.327 0.000 1.350 512 L HN -0.250 nan 8.230 nan 0.000 0.411 513 A N 2.139 124.846 122.820 -0.188 0.000 2.267 513 A HA 0.719 5.039 4.320 -0.001 0.000 0.315 513 A C -0.799 176.726 177.584 -0.098 0.000 1.297 513 A CA -0.439 51.508 52.037 -0.149 0.000 0.865 513 A CB 1.052 19.968 19.000 -0.141 0.000 1.165 513 A HN 0.363 nan 8.150 nan 0.000 0.513 514 V N 2.330 122.170 119.914 -0.123 0.000 2.304 514 V HA 0.748 4.867 4.120 -0.001 0.000 0.278 514 V C 0.333 176.370 176.094 -0.095 0.000 1.018 514 V CA 0.507 62.748 62.300 -0.100 0.000 0.814 514 V CB 0.247 31.961 31.823 -0.181 0.000 1.021 514 V HN 1.383 nan 8.190 nan 0.000 0.440 515 A N 6.517 129.338 122.820 0.001 0.000 2.540 515 A HA 0.839 5.158 4.320 -0.001 0.000 0.291 515 A C -3.050 174.494 177.584 -0.066 0.000 1.083 515 A CA -1.015 50.988 52.037 -0.057 0.000 0.650 515 A CB 1.614 20.547 19.000 -0.113 0.000 1.292 515 A HN 0.413 nan 8.150 nan 0.000 0.435 516 P HA 0.297 nan 4.420 nan 0.000 0.230 516 P C -0.857 175.971 177.300 -0.786 0.000 1.791 516 P CA 0.198 62.553 63.100 -1.241 0.000 1.020 516 P CB -0.364 30.249 31.700 -1.810 0.000 1.977 517 L N 1.886 122.963 121.223 -0.242 0.000 2.265 517 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 517 L C 0.035 177.014 176.870 0.181 0.000 1.033 517 L CA -0.801 54.106 54.840 0.111 0.000 0.814 517 L CB 0.899 43.111 42.059 0.253 0.000 1.203 517 L HN 0.140 nan 8.230 nan 0.000 0.423 518 A N 6.071 128.977 122.820 0.144 0.000 2.450 518 A HA 0.399 4.719 4.320 -0.001 0.000 0.255 518 A C 0.107 177.545 177.584 -0.244 0.000 1.096 518 A CA -0.293 51.767 52.037 0.037 0.000 0.778 518 A CB -0.281 18.718 19.000 -0.002 0.000 1.031 518 A HN 0.741 nan 8.150 nan 0.000 0.494 519 I N 3.229 123.475 120.570 -0.540 0.000 2.421 519 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 519 I C 0.917 176.758 176.117 -0.460 0.000 1.089 519 I CA 0.448 61.141 61.300 -1.011 0.000 1.354 519 I CB 0.296 37.806 38.000 -0.817 0.000 1.413 519 I HN 0.790 nan 8.210 nan 0.000 0.513 520 T N 1.866 116.237 114.554 -0.305 0.000 2.916 520 T HA 0.264 4.614 4.350 -0.001 0.000 0.292 520 T C 0.692 175.426 174.700 0.056 0.000 1.064 520 T CA -0.647 61.425 62.100 -0.047 0.000 1.011 520 T CB 1.375 70.278 68.868 0.058 0.000 1.152 520 T HN 0.481 nan 8.240 nan 0.000 0.510 521 Y N 2.205 122.506 120.300 0.002 0.000 2.081 521 Y HA -0.169 4.380 4.550 -0.001 0.000 0.280 521 Y C 2.407 178.360 175.900 0.089 0.000 1.163 521 Y CA 2.817 60.936 58.100 0.032 0.000 1.135 521 Y CB -0.672 37.800 38.460 0.020 0.000 0.970 521 Y HN 0.517 nan 8.280 nan 0.000 0.498 522 V N -1.048 119.027 119.914 0.270 0.000 2.515 522 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 522 V C 2.173 178.414 176.094 0.245 0.000 1.058 522 V CA 1.965 64.424 62.300 0.265 0.000 1.064 522 V CB -0.810 31.247 31.823 0.390 0.000 0.675 522 V HN 0.325 nan 8.190 nan 0.000 0.461 523 R N 0.057 120.687 120.500 0.217 0.000 2.090 523 R HA -0.012 4.327 4.340 -0.001 0.000 0.228 523 R C 2.401 178.739 176.300 0.064 0.000 1.110 523 R CA 1.332 57.474 56.100 0.069 0.000 0.973 523 R CB -0.315 30.141 30.300 0.260 0.000 0.869 523 R HN 0.520 nan 8.270 nan 0.000 0.440 524 E N 0.882 121.152 120.200 0.117 0.000 2.338 524 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 524 E C 1.304 177.868 176.600 -0.060 0.000 1.007 524 E CA 0.900 57.349 56.400 0.083 0.000 0.849 524 E CB 0.165 29.886 29.700 0.035 0.000 0.774 524 E HN 0.348 nan 8.360 nan 0.000 0.506 525 K N 0.307 120.637 120.400 -0.117 0.000 2.432 525 K HA -0.027 4.293 4.320 -0.001 0.000 0.196 525 K C 1.963 178.510 176.600 -0.088 0.000 1.038 525 K CA 0.874 57.090 56.287 -0.118 0.000 0.986 525 K CB 0.461 32.883 32.500 -0.131 0.000 0.782 525 K HN 0.066 nan 8.250 nan 0.000 0.485 526 V N -1.996 117.827 119.914 -0.151 0.000 3.539 526 V HA 0.274 4.393 4.120 -0.001 0.000 0.262 526 V C 0.633 176.569 176.094 -0.262 0.000 1.381 526 V CA -0.438 61.730 62.300 -0.220 0.000 1.060 526 V CB -0.260 31.326 31.823 -0.395 0.000 0.842 526 V HN 0.153 nan 8.190 nan 0.000 0.445 527 I N -2.709 117.688 120.570 -0.288 0.000 3.239 527 I HA 0.780 4.949 4.170 -0.001 0.000 0.314 527 I C -1.286 174.670 176.117 -0.268 0.000 1.126 527 I CA -0.792 60.315 61.300 -0.322 0.000 0.973 527 I CB 2.064 39.772 38.000 -0.487 0.000 1.252 527 I HN -0.192 nan 8.210 nan 0.000 0.463 528 D N 1.003 121.226 120.400 -0.295 0.000 2.326 528 D HA 0.613 5.252 4.640 -0.001 0.000 0.248 528 D C -1.429 174.678 176.300 -0.321 0.000 1.001 528 D CA 0.155 54.047 54.000 -0.179 0.000 0.961 528 D CB 2.042 42.783 40.800 -0.098 0.000 1.183 528 D HN 0.357 nan 8.370 nan 0.000 0.502 529 F N 0.011 119.936 119.950 -0.042 0.000 2.578 529 F HA 0.204 4.731 4.527 -0.000 0.000 0.311 529 F C 0.800 176.603 175.800 0.005 0.000 1.094 529 F CA -0.898 57.092 58.000 -0.018 0.000 0.923 529 F CB 1.644 40.633 39.000 -0.018 0.000 1.230 529 F HN 0.138 nan 8.300 nan 0.000 0.450 530 S N 1.966 117.805 115.700 0.232 0.000 2.580 530 S HA 0.278 4.748 4.470 -0.001 0.000 0.266 530 S C -0.005 174.695 174.600 0.166 0.000 1.354 530 S CA -0.825 57.482 58.200 0.178 0.000 1.008 530 S CB 0.493 63.806 63.200 0.189 0.000 0.898 530 S HN 0.597 nan 8.310 nan 0.000 0.555 531 K N 1.231 121.700 120.400 0.115 0.000 2.286 531 K HA 0.198 4.518 4.320 -0.001 0.000 0.256 531 K C -2.420 174.226 176.600 0.077 0.000 0.999 531 K CA -1.139 55.191 56.287 0.071 0.000 0.908 531 K CB -0.413 32.121 32.500 0.057 0.000 0.981 531 K HN 0.478 nan 8.250 nan 0.000 0.500 532 P HA -0.007 nan 4.420 nan 0.000 0.275 532 P C -0.254 177.061 177.300 0.026 0.000 1.227 532 P CA 0.004 63.049 63.100 -0.090 0.000 0.781 532 P CB 0.208 31.809 31.700 -0.165 0.000 0.906 533 F N 0.368 120.391 119.950 0.121 0.000 2.721 533 F HA 0.522 5.049 4.527 -0.001 0.000 0.301 533 F C 0.447 176.339 175.800 0.153 0.000 1.096 533 F CA -0.226 57.870 58.000 0.159 0.000 1.308 533 F CB 0.127 39.263 39.000 0.227 0.000 1.086 533 F HN 0.104 nan 8.300 nan 0.000 0.587 534 M N 0.522 120.022 119.600 -0.166 0.000 2.465 534 M HA 0.470 4.949 4.480 -0.001 0.000 0.284 534 M C -1.665 174.436 176.300 -0.333 0.000 1.212 534 M CA -0.214 54.999 55.300 -0.144 0.000 0.910 534 M CB 2.293 34.868 32.600 -0.042 0.000 1.725 534 M HN -0.060 nan 8.290 nan 0.000 0.477 535 T N 4.732 119.121 114.554 -0.275 0.000 2.912 535 T HA 0.901 5.250 4.350 -0.001 0.000 0.288 535 T C -0.912 173.591 174.700 -0.328 0.000 1.030 535 T CA -0.661 61.257 62.100 -0.303 0.000 1.020 535 T CB 1.527 70.278 68.868 -0.195 0.000 1.056 535 T HN 0.683 nan 8.240 nan 0.000 0.480 536 L N -1.001 120.015 121.223 -0.345 0.000 2.963 536 L HA 1.023 5.363 4.340 -0.001 0.000 0.273 536 L C -0.674 176.036 176.870 -0.267 0.000 1.078 536 L CA -1.120 53.533 54.840 -0.312 0.000 0.970 536 L CB 1.311 43.105 42.059 -0.442 0.000 1.564 536 L HN 0.858 nan 8.230 nan 0.000 0.381 537 G N -0.231 108.433 108.800 -0.227 0.000 2.677 537 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 537 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 537 G C -1.437 173.325 174.900 -0.231 0.000 1.435 537 G CA -0.965 43.990 45.100 -0.242 0.000 0.826 537 G HN 0.710 nan 8.290 nan 0.000 0.491 538 I N 1.190 121.570 120.570 -0.316 0.000 2.648 538 I HA 0.371 4.541 4.170 -0.001 0.000 0.284 538 I C 0.881 176.869 176.117 -0.215 0.000 1.153 538 I CA 0.685 61.810 61.300 -0.292 0.000 1.426 538 I CB 1.325 39.042 38.000 -0.471 0.000 1.381 538 I HN 0.454 nan 8.210 nan 0.000 0.571 539 S N 5.593 121.215 115.700 -0.130 0.000 2.843 539 S HA 0.680 5.150 4.470 -0.001 0.000 0.301 539 S C -1.025 173.545 174.600 -0.049 0.000 1.206 539 S CA -0.664 57.489 58.200 -0.078 0.000 0.875 539 S CB 1.087 64.260 63.200 -0.045 0.000 1.248 539 S HN 0.382 nan 8.310 nan 0.000 0.555 540 I N 2.213 122.774 120.570 -0.015 0.000 2.433 540 I HA 0.484 4.654 4.170 -0.001 0.000 0.292 540 I C -1.112 175.049 176.117 0.075 0.000 1.001 540 I CA -0.698 60.602 61.300 -0.001 0.000 1.119 540 I CB 1.801 39.783 38.000 -0.030 0.000 1.289 540 I HN 0.415 nan 8.210 nan 0.000 0.438 541 L N 8.060 129.364 121.223 0.135 0.000 2.272 541 L HA 0.547 4.887 4.340 -0.001 0.000 0.289 541 L C -1.256 175.797 176.870 0.305 0.000 1.032 541 L CA 0.222 55.194 54.840 0.219 0.000 0.810 541 L CB 0.619 42.854 42.059 0.294 0.000 1.205 541 L HN 0.516 nan 8.230 nan 0.000 0.422 542 Y N 3.877 124.232 120.300 0.092 0.000 2.967 542 Y HA 0.573 5.122 4.550 -0.001 0.000 0.311 542 Y C -0.697 175.244 175.900 0.068 0.000 1.555 542 Y CA -1.381 56.767 58.100 0.080 0.000 1.084 542 Y CB 1.246 39.732 38.460 0.043 0.000 1.508 542 Y HN 0.565 nan 8.280 nan 0.000 0.457 543 R N 1.825 122.024 120.500 -0.502 0.000 2.532 543 R HA 0.440 4.780 4.340 -0.001 0.000 0.272 543 R C -0.556 175.614 176.300 -0.217 0.000 1.032 543 R CA -0.929 54.955 56.100 -0.360 0.000 1.089 543 R CB 1.062 31.073 30.300 -0.481 0.000 1.098 543 R HN 0.499 nan 8.270 nan 0.000 0.526 668 I N 1.631 122.260 120.570 0.098 0.000 2.396 668 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 668 I C 0.580 176.728 176.117 0.052 0.000 1.056 668 I CA 0.455 61.788 61.300 0.054 0.000 1.365 668 I CB 1.138 39.162 38.000 0.040 0.000 1.407 668 I HN 0.008 nan 8.210 nan 0.000 0.509 669 D N 2.997 123.404 120.400 0.012 0.000 2.520 669 D HA 0.109 4.748 4.640 -0.001 0.000 0.223 669 D C -0.001 176.298 176.300 -0.001 0.000 1.186 669 D CA 0.339 54.347 54.000 0.015 0.000 0.821 669 D CB 0.828 41.636 40.800 0.013 0.000 1.072 669 D HN 0.629 nan 8.370 nan 0.000 0.518 670 S N -1.926 113.759 115.700 -0.025 0.000 2.615 670 S HA 0.589 5.058 4.470 -0.001 0.000 0.268 670 S C 0.966 175.531 174.600 -0.058 0.000 1.146 670 S CA -0.206 57.980 58.200 -0.024 0.000 0.818 670 S CB 0.921 64.113 63.200 -0.012 0.000 1.111 670 S HN -0.110 nan 8.310 nan 0.000 0.465 671 A N 0.863 123.675 122.820 -0.014 0.000 1.908 671 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 671 A C 1.689 179.231 177.584 -0.070 0.000 1.181 671 A CA 2.504 54.533 52.037 -0.013 0.000 0.627 671 A CB -1.509 17.629 19.000 0.231 0.000 0.818 671 A HN 0.958 nan 8.150 nan 0.000 0.445 672 D N -0.160 120.215 120.400 -0.042 0.000 2.123 672 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 672 D C 1.291 177.535 176.300 -0.094 0.000 0.992 672 D CA 1.548 55.507 54.000 -0.069 0.000 0.833 672 D CB -0.170 40.596 40.800 -0.057 0.000 0.954 672 D HN 0.391 nan 8.370 nan 0.000 0.455 673 D N -0.430 119.912 120.400 -0.096 0.000 2.144 673 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 673 D C 2.236 178.437 176.300 -0.165 0.000 0.984 673 D CA 0.506 54.444 54.000 -0.103 0.000 0.834 673 D CB -0.209 40.543 40.800 -0.079 0.000 0.955 673 D HN 0.331 nan 8.370 nan 0.000 0.465 674 L N 0.512 121.573 121.223 -0.270 0.000 2.056 674 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 674 L C 2.499 179.124 176.870 -0.408 0.000 1.078 674 L CA 1.008 55.577 54.840 -0.452 0.000 0.749 674 L CB -0.391 41.174 42.059 -0.824 0.000 0.901 674 L HN -0.031 nan 8.230 nan 0.000 0.433 675 A N -0.143 122.490 122.820 -0.312 0.000 2.019 675 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 675 A C 2.113 179.654 177.584 -0.071 0.000 1.164 675 A CA 1.337 53.282 52.037 -0.153 0.000 0.644 675 A CB -0.274 18.687 19.000 -0.064 0.000 0.805 675 A HN 0.313 nan 8.150 nan 0.000 0.449 676 K N -0.662 119.690 120.400 -0.080 0.000 2.458 676 K HA 0.051 4.370 4.320 -0.001 0.000 0.194 676 K C 0.018 176.601 176.600 -0.029 0.000 1.024 676 K CA 0.368 56.631 56.287 -0.040 0.000 1.108 676 K CB 0.088 32.564 32.500 -0.040 0.000 0.846 676 K HN 0.840 nan 8.250 nan 0.000 0.518 677 Q N -1.983 117.789 119.800 -0.046 0.000 2.626 677 Q HA 0.256 4.596 4.340 -0.001 0.000 0.300 677 Q C 0.193 176.177 176.000 -0.027 0.000 0.988 677 Q CA -0.877 54.913 55.803 -0.022 0.000 0.761 677 Q CB 1.152 29.873 28.738 -0.027 0.000 1.494 677 Q HN -0.036 nan 8.270 nan 0.000 0.439 678 T N -4.303 110.267 114.554 0.027 0.000 3.041 678 T HA 0.237 4.586 4.350 -0.001 0.000 0.276 678 T C 1.060 175.833 174.700 0.122 0.000 0.948 678 T CA 0.088 62.246 62.100 0.097 0.000 0.885 678 T CB 0.063 69.059 68.868 0.212 0.000 1.175 678 T HN 0.569 nan 8.240 nan 0.000 0.529 679 K N 1.347 121.793 120.400 0.077 0.000 2.026 679 K HA 0.111 4.431 4.320 -0.001 0.000 0.208 679 K C 0.268 176.930 176.600 0.103 0.000 1.048 679 K CA 0.849 57.187 56.287 0.086 0.000 0.929 679 K CB -0.215 32.325 32.500 0.066 0.000 0.713 679 K HN 0.453 nan 8.250 nan 0.000 0.439 680 I N 2.873 123.489 120.570 0.077 0.000 2.322 680 I HA 0.048 4.218 4.170 -0.001 0.000 0.292 680 I C -0.129 176.044 176.117 0.094 0.000 1.060 680 I CA -0.264 61.087 61.300 0.084 0.000 1.309 680 I CB 1.195 39.191 38.000 -0.006 0.000 1.415 680 I HN 0.140 nan 8.210 nan 0.000 0.492 681 E N 6.214 126.518 120.200 0.174 0.000 2.390 681 E HA 0.299 4.649 4.350 -0.001 0.000 0.261 681 E C -1.307 175.304 176.600 0.019 0.000 1.076 681 E CA -0.141 56.383 56.400 0.207 0.000 0.905 681 E CB 0.989 30.902 29.700 0.356 0.000 0.984 681 E HN 0.501 nan 8.360 nan 0.000 0.427 682 Y N -1.640 118.608 120.300 -0.087 0.000 2.597 682 Y HA 0.757 5.307 4.550 -0.000 0.000 0.340 682 Y C -0.153 175.694 175.900 -0.087 0.000 1.097 682 Y CA -0.926 56.917 58.100 -0.428 0.000 1.037 682 Y CB 1.467 39.684 38.460 -0.404 0.000 1.305 682 Y HN 0.583 nan 8.280 nan 0.000 0.463 683 G N 0.037 108.862 108.800 0.043 0.000 2.570 683 G HA2 0.838 4.798 3.960 -0.001 0.000 0.310 683 G HA3 0.838 4.798 3.960 -0.001 0.000 0.310 683 G C -1.924 173.150 174.900 0.290 0.000 1.266 683 G CA -0.427 44.831 45.100 0.264 0.000 0.825 683 G HN 1.493 nan 8.290 nan 0.000 0.483 684 A N -1.649 121.390 122.820 0.366 0.000 2.581 684 A HA 0.748 5.068 4.320 -0.001 0.000 0.290 684 A C -0.988 176.842 177.584 0.409 0.000 1.119 684 A CA -0.386 51.768 52.037 0.193 0.000 0.670 684 A CB 0.907 19.942 19.000 0.059 0.000 1.280 684 A HN 1.559 nan 8.150 nan 0.000 0.425 685 V N 1.516 121.622 119.914 0.320 0.000 2.637 685 V HA 0.151 4.270 4.120 -0.001 0.000 0.296 685 V C 0.820 177.058 176.094 0.241 0.000 1.046 685 V CA 0.117 62.613 62.300 0.327 0.000 1.066 685 V CB 0.937 32.923 31.823 0.272 0.000 0.968 685 V HN 0.872 nan 8.190 nan 0.000 0.483 686 E N 3.415 123.751 120.200 0.228 0.000 2.360 686 E HA 0.066 4.415 4.350 -0.001 0.000 0.269 686 E C -0.096 176.613 176.600 0.182 0.000 1.022 686 E CA -0.162 56.356 56.400 0.198 0.000 0.887 686 E CB 0.272 30.072 29.700 0.167 0.000 0.990 686 E HN 0.776 nan 8.360 nan 0.000 0.426 687 D N 1.693 122.190 120.400 0.161 0.000 2.981 687 D HA -0.141 4.499 4.640 -0.001 0.000 0.223 687 D C -0.245 176.159 176.300 0.173 0.000 1.151 687 D CA 1.301 55.389 54.000 0.146 0.000 0.827 687 D CB -1.385 39.502 40.800 0.145 0.000 1.101 687 D HN 0.523 nan 8.370 nan 0.000 0.426 688 G N -1.478 107.406 108.800 0.140 0.000 2.735 688 G HA2 0.649 4.609 3.960 -0.001 0.000 0.301 688 G HA3 0.649 4.609 3.960 -0.001 0.000 0.301 688 G C 1.044 175.982 174.900 0.063 0.000 1.279 688 G CA -0.011 45.142 45.100 0.087 0.000 1.019 688 G HN 0.159 nan 8.290 nan 0.000 0.497 689 A N -0.908 121.922 122.820 0.016 0.000 1.969 689 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 689 A C 2.346 179.952 177.584 0.035 0.000 1.169 689 A CA 2.483 54.538 52.037 0.030 0.000 0.635 689 A CB -0.808 18.189 19.000 -0.005 0.000 0.810 689 A HN 0.554 nan 8.150 nan 0.000 0.445 690 T N -0.439 114.127 114.554 0.020 0.000 2.737 690 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 690 T C 1.960 176.814 174.700 0.258 0.000 1.038 690 T CA 1.497 63.648 62.100 0.085 0.000 1.144 690 T CB -0.266 68.617 68.868 0.025 0.000 0.866 690 T HN 0.470 nan 8.240 nan 0.000 0.434 691 M N 0.931 120.639 119.600 0.180 0.000 2.108 691 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 691 M C 2.169 178.454 176.300 -0.025 0.000 1.066 691 M CA 1.578 56.979 55.300 0.168 0.000 1.107 691 M CB -0.496 32.199 32.600 0.159 0.000 1.356 691 M HN 0.213 nan 8.290 nan 0.000 0.406 692 T N 0.352 114.895 114.554 -0.017 0.000 2.821 692 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 692 T C 1.293 175.917 174.700 -0.125 0.000 1.046 692 T CA 1.433 63.469 62.100 -0.107 0.000 1.139 692 T CB -0.521 68.336 68.868 -0.018 0.000 0.871 692 T HN 0.489 nan 8.240 nan 0.000 0.454 693 F N 1.251 121.092 119.950 -0.181 0.000 2.095 693 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 693 F C 1.668 177.251 175.800 -0.362 0.000 1.104 693 F CA 1.325 59.153 58.000 -0.287 0.000 1.232 693 F CB -0.491 38.280 39.000 -0.381 0.000 0.987 693 F HN 0.106 nan 8.300 nan 0.000 0.475 694 F N 0.776 120.627 119.950 -0.165 0.000 2.186 694 F HA -0.084 4.443 4.527 -0.001 0.000 0.299 694 F C 2.517 177.984 175.800 -0.554 0.000 1.090 694 F CA 1.745 59.618 58.000 -0.212 0.000 1.307 694 F CB -0.779 38.312 39.000 0.152 0.000 1.019 694 F HN -0.098 nan 8.300 nan 0.000 0.489 695 K N 0.250 120.119 120.400 -0.886 0.000 2.147 695 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 695 K C 1.564 177.801 176.600 -0.605 0.000 1.049 695 K CA 1.201 56.653 56.287 -1.391 0.000 0.936 695 K CB 0.125 31.888 32.500 -1.229 0.000 0.722 695 K HN -0.025 nan 8.250 nan 0.000 0.446 696 K N 0.265 120.399 120.400 -0.445 0.000 2.361 696 K HA 0.093 4.413 4.320 -0.001 0.000 0.194 696 K C 0.547 176.964 176.600 -0.304 0.000 1.032 696 K CA 0.074 56.178 56.287 -0.305 0.000 1.048 696 K CB 0.582 32.931 32.500 -0.252 0.000 0.842 696 K HN -0.010 nan 8.250 nan 0.000 0.526 697 S N 1.506 116.964 115.700 -0.404 0.000 2.562 697 S HA 0.075 4.544 4.470 -0.001 0.000 0.281 697 S C 0.790 175.291 174.600 -0.165 0.000 1.333 697 S CA -0.049 57.921 58.200 -0.383 0.000 1.052 697 S CB 0.479 63.365 63.200 -0.524 0.000 0.884 697 S HN -0.032 nan 8.310 nan 0.000 0.506 698 K N 3.210 123.529 120.400 -0.134 0.000 2.373 698 K HA 0.286 4.605 4.320 -0.001 0.000 0.202 698 K C -0.132 176.433 176.600 -0.059 0.000 1.025 698 K CA -0.105 56.138 56.287 -0.073 0.000 1.115 698 K CB 0.118 32.575 32.500 -0.071 0.000 0.858 698 K HN 0.537 nan 8.250 nan 0.000 0.525 699 I N 1.493 122.024 120.570 -0.065 0.000 2.471 699 I HA -0.014 4.156 4.170 -0.001 0.000 0.286 699 I C 2.013 178.064 176.117 -0.110 0.000 1.079 699 I CA 0.263 61.502 61.300 -0.102 0.000 1.398 699 I CB 1.184 39.096 38.000 -0.147 0.000 1.403 699 I HN 0.050 nan 8.210 nan 0.000 0.530 700 S N 4.604 120.237 115.700 -0.111 0.000 2.365 700 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 700 S C 1.825 176.384 174.600 -0.068 0.000 1.039 700 S CA 2.497 60.657 58.200 -0.066 0.000 1.033 700 S CB 0.022 63.184 63.200 -0.063 0.000 0.887 700 S HN 0.805 nan 8.310 nan 0.000 0.447 701 T N 0.786 115.222 114.554 -0.198 0.000 2.684 701 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 701 T C 1.492 176.209 174.700 0.029 0.000 1.036 701 T CA 1.879 63.871 62.100 -0.181 0.000 1.148 701 T CB -0.524 68.111 68.868 -0.389 0.000 0.863 701 T HN 0.574 nan 8.240 nan 0.000 0.436 702 Y N 1.118 121.509 120.300 0.151 0.000 2.337 702 Y HA 0.084 4.634 4.550 -0.001 0.000 0.293 702 Y C 2.288 178.383 175.900 0.324 0.000 1.123 702 Y CA -0.131 58.145 58.100 0.292 0.000 1.201 702 Y CB -1.048 37.433 38.460 0.035 0.000 1.011 702 Y HN 0.314 nan 8.280 nan 0.000 0.545 703 D N 0.237 120.809 120.400 0.287 0.000 2.117 703 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 703 D C 1.897 178.369 176.300 0.287 0.000 0.987 703 D CA 1.471 55.626 54.000 0.259 0.000 0.829 703 D CB 0.080 40.958 40.800 0.129 0.000 0.961 703 D HN 0.167 nan 8.370 nan 0.000 0.460 704 K N -0.508 120.024 120.400 0.219 0.000 2.057 704 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 704 K C 2.274 179.048 176.600 0.291 0.000 1.049 704 K CA 1.204 57.612 56.287 0.201 0.000 0.931 704 K CB -0.143 32.434 32.500 0.128 0.000 0.714 704 K HN 0.308 nan 8.250 nan 0.000 0.440 705 M N -0.396 119.428 119.600 0.374 0.000 2.159 705 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 705 M C 2.101 178.684 176.300 0.471 0.000 1.063 705 M CA 1.448 57.026 55.300 0.462 0.000 1.110 705 M CB -0.328 32.523 32.600 0.419 0.000 1.374 705 M HN 0.405 nan 8.290 nan 0.000 0.411 706 W N 1.193 122.673 121.300 0.301 0.000 2.358 706 W HA -0.200 4.459 4.660 -0.001 0.000 0.303 706 W C 2.263 178.876 176.519 0.156 0.000 1.208 706 W CA 1.494 58.970 57.345 0.218 0.000 1.274 706 W CB -0.119 29.478 29.460 0.228 0.000 1.138 706 W HN 0.235 nan 8.180 nan 0.000 0.515 707 A N 0.572 123.434 122.820 0.070 0.000 1.917 707 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 707 A C 1.837 179.345 177.584 -0.127 0.000 1.182 707 A CA 1.870 53.857 52.037 -0.083 0.000 0.633 707 A CB -1.621 17.410 19.000 0.053 0.000 0.819 707 A HN 0.481 nan 8.150 nan 0.000 0.448 708 F N 0.090 119.960 119.950 -0.132 0.000 2.102 708 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 708 F C 2.330 177.939 175.800 -0.320 0.000 1.105 708 F CA 2.192 60.079 58.000 -0.189 0.000 1.239 708 F CB -0.256 38.664 39.000 -0.134 0.000 0.991 708 F HN 0.158 nan 8.300 nan 0.000 0.474 709 M N -0.856 118.642 119.600 -0.171 0.000 2.132 709 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 709 M C 2.548 178.512 176.300 -0.560 0.000 1.065 709 M CA 1.710 56.819 55.300 -0.317 0.000 1.122 709 M CB -0.681 31.858 32.600 -0.101 0.000 1.365 709 M HN 0.252 nan 8.290 nan 0.000 0.411 710 S N 0.378 115.538 115.700 -0.899 0.000 2.382 710 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 710 S C 1.960 176.266 174.600 -0.490 0.000 1.027 710 S CA 1.878 59.531 58.200 -0.911 0.000 0.991 710 S CB -0.257 62.214 63.200 -1.214 0.000 0.823 710 S HN 0.608 nan 8.310 nan 0.000 0.469 711 S N 0.242 115.675 115.700 -0.444 0.000 2.522 711 S HA 0.152 4.621 4.470 -0.001 0.000 0.227 711 S C 1.250 175.648 174.600 -0.336 0.000 0.986 711 S CA 0.022 58.025 58.200 -0.329 0.000 0.929 711 S CB -0.215 62.813 63.200 -0.287 0.000 0.769 711 S HN 0.562 nan 8.310 nan 0.000 0.529 712 R N 0.168 120.415 120.500 -0.422 0.000 2.662 712 R HA 0.400 4.740 4.340 -0.001 0.000 0.396 712 R C 1.426 177.577 176.300 -0.249 0.000 1.096 712 R CA -0.371 55.511 56.100 -0.364 0.000 1.081 712 R CB 0.191 30.166 30.300 -0.542 0.000 1.382 712 R HN 0.256 nan 8.270 nan 0.000 0.580 713 R N 0.828 121.198 120.500 -0.217 0.000 2.133 713 R HA -0.224 4.115 4.340 -0.001 0.000 0.245 713 R C 1.617 177.879 176.300 -0.063 0.000 1.137 713 R CA 1.559 57.583 56.100 -0.127 0.000 0.947 713 R CB -0.112 30.130 30.300 -0.097 0.000 0.865 713 R HN 0.206 nan 8.270 nan 0.000 0.437 714 Q N -0.025 119.735 119.800 -0.068 0.000 2.170 714 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 714 Q C 2.127 178.103 176.000 -0.039 0.000 0.976 714 Q CA 2.087 57.865 55.803 -0.041 0.000 0.858 714 Q CB -0.078 28.633 28.738 -0.045 0.000 0.907 714 Q HN 0.461 nan 8.270 nan 0.000 0.433 715 S N -1.080 114.584 115.700 -0.060 0.000 2.492 715 S HA 0.023 4.493 4.470 -0.001 0.000 0.218 715 S C 1.750 176.344 174.600 -0.009 0.000 1.016 715 S CA 0.545 58.717 58.200 -0.048 0.000 0.916 715 S CB 0.126 63.287 63.200 -0.065 0.000 0.791 715 S HN 0.213 nan 8.310 nan 0.000 0.513 716 V N -1.729 118.194 119.914 0.016 0.000 3.612 716 V HA 0.509 4.628 4.120 -0.001 0.000 0.268 716 V C 0.297 176.528 176.094 0.228 0.000 1.365 716 V CA -0.421 61.979 62.300 0.166 0.000 1.044 716 V CB -0.468 31.450 31.823 0.159 0.000 0.820 716 V HN 0.337 nan 8.190 nan 0.000 0.444 717 L N 2.792 124.095 121.223 0.134 0.000 2.350 717 L HA 0.667 5.006 4.340 -0.001 0.000 0.275 717 L C -0.063 176.901 176.870 0.157 0.000 1.099 717 L CA -0.523 54.431 54.840 0.190 0.000 0.808 717 L CB 1.597 43.750 42.059 0.157 0.000 1.149 717 L HN 0.311 nan 8.230 nan 0.000 0.442 718 V N -0.015 120.025 119.914 0.210 0.000 3.046 718 V HA 0.497 4.616 4.120 -0.001 0.000 0.316 718 V C 0.310 176.497 176.094 0.154 0.000 1.104 718 V CA -0.871 61.508 62.300 0.132 0.000 1.006 718 V CB 2.054 33.915 31.823 0.064 0.000 1.058 718 V HN 0.565 nan 8.190 nan 0.000 0.440 719 K N 1.148 121.612 120.400 0.107 0.000 2.305 719 K HA 0.272 4.592 4.320 -0.001 0.000 0.199 719 K C 0.719 177.411 176.600 0.154 0.000 1.047 719 K CA 1.150 57.509 56.287 0.119 0.000 0.976 719 K CB -0.025 32.524 32.500 0.080 0.000 0.765 719 K HN 1.111 nan 8.250 nan 0.000 0.474 720 S N -1.864 113.929 115.700 0.155 0.000 2.596 720 S HA 0.346 4.816 4.470 -0.001 0.000 0.270 720 S C 0.212 174.939 174.600 0.211 0.000 1.155 720 S CA -0.992 57.322 58.200 0.189 0.000 0.827 720 S CB 1.147 64.426 63.200 0.132 0.000 1.130 720 S HN -0.077 nan 8.310 nan 0.000 0.467 721 N N 1.272 120.141 118.700 0.282 0.000 2.104 721 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 721 N C 1.527 177.125 175.510 0.147 0.000 1.024 721 N CA 1.758 55.014 53.050 0.344 0.000 0.853 721 N CB -0.378 38.328 38.487 0.364 0.000 1.008 721 N HN 0.876 nan 8.380 nan 0.000 0.424 722 E N 1.116 121.388 120.200 0.120 0.000 2.085 722 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 722 E C 1.780 178.368 176.600 -0.020 0.000 0.994 722 E CA 1.092 57.533 56.400 0.068 0.000 0.801 722 E CB 0.002 29.749 29.700 0.079 0.000 0.743 722 E HN 0.384 nan 8.360 nan 0.000 0.453 723 E N -0.674 119.500 120.200 -0.044 0.000 2.077 723 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 723 E C 2.006 178.434 176.600 -0.287 0.000 0.989 723 E CA 1.171 57.501 56.400 -0.117 0.000 0.800 723 E CB -0.282 29.376 29.700 -0.070 0.000 0.746 723 E HN 0.367 nan 8.360 nan 0.000 0.452 724 G N 1.082 109.568 108.800 -0.523 0.000 2.418 724 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 724 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 724 G C 1.576 176.064 174.900 -0.687 0.000 1.158 724 G CA 0.834 45.208 45.100 -1.210 0.000 0.771 724 G HN 0.243 nan 8.290 nan 0.000 0.545 725 I N 0.244 120.610 120.570 -0.340 0.000 2.226 725 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 725 I C 2.959 179.055 176.117 -0.035 0.000 1.100 725 I CA 0.862 62.138 61.300 -0.041 0.000 1.374 725 I CB -0.121 37.925 38.000 0.077 0.000 1.057 725 I HN 0.093 nan 8.210 nan 0.000 0.413 726 Q N 0.516 120.269 119.800 -0.078 0.000 2.124 726 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 726 Q C 2.340 178.289 176.000 -0.085 0.000 0.977 726 Q CA 1.278 57.044 55.803 -0.061 0.000 0.850 726 Q CB -0.363 28.337 28.738 -0.063 0.000 0.901 726 Q HN 0.438 nan 8.270 nan 0.000 0.429 727 R N -0.034 120.358 120.500 -0.180 0.000 2.081 727 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 727 R C 2.339 178.631 176.300 -0.014 0.000 1.131 727 R CA 0.809 56.758 56.100 -0.250 0.000 0.960 727 R CB -0.842 29.015 30.300 -0.738 0.000 0.856 727 R HN 0.153 nan 8.270 nan 0.000 0.436 728 V N 1.572 121.569 119.914 0.138 0.000 2.407 728 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 728 V C 2.392 178.567 176.094 0.135 0.000 1.055 728 V CA 1.482 63.943 62.300 0.270 0.000 1.049 728 V CB -0.433 31.564 31.823 0.291 0.000 0.662 728 V HN 0.219 nan 8.190 nan 0.000 0.455 729 L N 0.410 121.673 121.223 0.067 0.000 2.376 729 L HA -0.057 4.283 4.340 -0.001 0.000 0.219 729 L C 2.162 179.045 176.870 0.021 0.000 1.133 729 L CA 1.715 56.575 54.840 0.034 0.000 0.816 729 L CB -0.469 41.601 42.059 0.018 0.000 0.933 729 L HN 0.608 nan 8.230 nan 0.000 0.449 730 T N -5.729 108.837 114.554 0.019 0.000 3.043 730 T HA 0.216 4.566 4.350 -0.001 0.000 0.272 730 T C 0.472 175.184 174.700 0.021 0.000 0.990 730 T CA 0.195 62.300 62.100 0.008 0.000 0.897 730 T CB 0.340 69.200 68.868 -0.013 0.000 1.111 730 T HN 0.220 nan 8.240 nan 0.000 0.529 731 S N -0.001 115.730 115.700 0.053 0.000 2.671 731 S HA 0.565 5.034 4.470 -0.001 0.000 0.277 731 S C -1.827 172.873 174.600 0.167 0.000 1.165 731 S CA -0.765 57.486 58.200 0.084 0.000 0.822 731 S CB 1.508 64.741 63.200 0.055 0.000 1.150 731 S HN -0.040 nan 8.310 nan 0.000 0.479 732 D N 1.020 121.536 120.400 0.193 0.000 2.483 732 D HA 0.396 5.036 4.640 -0.001 0.000 0.220 732 D C -1.428 175.103 176.300 0.384 0.000 1.173 732 D CA 0.261 54.423 54.000 0.270 0.000 0.964 732 D CB -0.621 40.304 40.800 0.209 0.000 1.046 732 D HN 0.500 nan 8.370 nan 0.000 0.517 733 Y N 1.408 121.886 120.300 0.297 0.000 2.479 733 Y HA 0.553 5.103 4.550 -0.001 0.000 0.338 733 Y C -1.521 174.577 175.900 0.331 0.000 1.055 733 Y CA -1.010 57.238 58.100 0.246 0.000 1.023 733 Y CB 1.488 40.050 38.460 0.169 0.000 1.287 733 Y HN 0.254 nan 8.280 nan 0.000 0.447 734 A N 5.404 128.071 122.820 -0.255 0.000 2.330 734 A HA 0.705 5.024 4.320 -0.001 0.000 0.327 734 A C -2.188 175.235 177.584 -0.270 0.000 1.155 734 A CA -0.479 51.447 52.037 -0.185 0.000 0.803 734 A CB 0.650 19.344 19.000 -0.510 0.000 1.208 734 A HN 0.614 nan 8.150 nan 0.000 0.477 735 F N 3.502 123.381 119.950 -0.119 0.000 2.449 735 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 735 F C -0.758 175.059 175.800 0.028 0.000 1.127 735 F CA -1.565 56.431 58.000 -0.006 0.000 0.975 735 F CB 1.290 40.436 39.000 0.243 0.000 1.146 735 F HN 0.342 nan 8.300 nan 0.000 0.444 736 L N 8.187 129.179 121.223 -0.385 0.000 2.315 736 L HA 0.403 4.743 4.340 -0.001 0.000 0.283 736 L C -0.118 176.401 176.870 -0.586 0.000 1.089 736 L CA 0.127 54.768 54.840 -0.332 0.000 0.833 736 L CB 0.224 42.170 42.059 -0.189 0.000 1.170 736 L HN 0.858 nan 8.230 nan 0.000 0.442 737 M N 1.539 120.926 119.600 -0.355 0.000 3.008 737 M HA 0.543 5.022 4.480 -0.001 0.000 0.271 737 M C -1.078 175.159 176.300 -0.104 0.000 1.265 737 M CA -0.984 54.140 55.300 -0.294 0.000 0.817 737 M CB 2.316 34.753 32.600 -0.273 0.000 1.638 737 M HN 0.197 nan 8.290 nan 0.000 0.479 738 E N 1.182 121.367 120.200 -0.026 0.000 2.331 738 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 738 E C 0.652 177.294 176.600 0.070 0.000 1.036 738 E CA 0.104 56.504 56.400 0.001 0.000 0.864 738 E CB 1.457 31.186 29.700 0.049 0.000 1.035 738 E HN 0.772 nan 8.360 nan 0.000 0.408 739 S N 1.500 117.207 115.700 0.012 0.000 2.399 739 S HA -0.221 4.248 4.470 -0.001 0.000 0.231 739 S C 1.912 176.589 174.600 0.130 0.000 1.022 739 S CA 1.693 59.919 58.200 0.043 0.000 0.983 739 S CB -0.681 62.502 63.200 -0.029 0.000 0.803 739 S HN 0.691 nan 8.310 nan 0.000 0.480 740 T N 0.280 114.926 114.554 0.152 0.000 2.684 740 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 740 T C 1.912 176.972 174.700 0.599 0.000 1.036 740 T CA 1.962 64.245 62.100 0.304 0.000 1.148 740 T CB -1.533 67.549 68.868 0.357 0.000 0.863 740 T HN 0.476 nan 8.240 nan 0.000 0.436 741 T N 2.005 116.878 114.554 0.532 0.000 2.904 741 T HA 0.217 4.566 4.350 -0.001 0.000 0.267 741 T C 1.992 176.949 174.700 0.427 0.000 1.059 741 T CA 0.735 63.145 62.100 0.517 0.000 1.137 741 T CB -0.423 68.722 68.868 0.463 0.000 0.879 741 T HN 0.362 nan 8.240 nan 0.000 0.467 742 I N 1.283 122.046 120.570 0.322 0.000 2.208 742 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 742 I C 2.781 179.055 176.117 0.261 0.000 1.097 742 I CA 1.492 62.945 61.300 0.254 0.000 1.363 742 I CB -0.381 37.723 38.000 0.174 0.000 1.051 742 I HN 0.343 nan 8.210 nan 0.000 0.413 743 E N 0.896 121.287 120.200 0.319 0.000 2.110 743 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 743 E C 2.204 179.046 176.600 0.403 0.000 0.988 743 E CA 1.393 57.994 56.400 0.335 0.000 0.804 743 E CB -0.130 29.771 29.700 0.336 0.000 0.745 743 E HN 0.444 nan 8.360 nan 0.000 0.458 744 F N 0.818 120.953 119.950 0.308 0.000 2.102 744 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 744 F C 1.996 177.810 175.800 0.023 0.000 1.105 744 F CA 1.311 59.301 58.000 -0.016 0.000 1.239 744 F CB -0.394 38.374 39.000 -0.386 0.000 0.991 744 F HN -0.133 nan 8.300 nan 0.000 0.474 745 V N 0.501 120.419 119.914 0.007 0.000 2.343 745 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 745 V C 2.565 178.608 176.094 -0.085 0.000 1.051 745 V CA 2.409 64.661 62.300 -0.081 0.000 1.036 745 V CB -1.459 30.437 31.823 0.121 0.000 0.654 745 V HN 0.634 nan 8.190 nan 0.000 0.451 746 T N -2.423 112.138 114.554 0.010 0.000 3.055 746 T HA -0.154 4.196 4.350 -0.001 0.000 0.265 746 T C 1.623 176.313 174.700 -0.016 0.000 1.111 746 T CA 0.969 63.078 62.100 0.015 0.000 1.118 746 T CB -0.225 68.678 68.868 0.058 0.000 0.909 746 T HN 0.504 nan 8.240 nan 0.000 0.501 747 Q N 0.197 119.972 119.800 -0.041 0.000 2.432 747 Q HA 0.217 4.556 4.340 -0.001 0.000 0.205 747 Q C 2.120 178.054 176.000 -0.109 0.000 0.945 747 Q CA 0.539 56.315 55.803 -0.045 0.000 0.924 747 Q CB 0.153 28.893 28.738 0.002 0.000 1.016 747 Q HN 0.513 nan 8.270 nan 0.000 0.503 748 R N -0.865 119.525 120.500 -0.183 0.000 2.394 748 R HA 0.158 4.497 4.340 -0.001 0.000 0.220 748 R C -0.341 175.889 176.300 -0.116 0.000 0.887 748 R CA 0.118 56.104 56.100 -0.190 0.000 1.034 748 R CB 0.682 30.773 30.300 -0.347 0.000 1.179 748 R HN 0.047 nan 8.270 nan 0.000 0.561 749 N N -0.380 118.267 118.700 -0.088 0.000 2.623 749 N HA 0.144 4.884 4.740 -0.001 0.000 0.256 749 N C -0.413 175.081 175.510 -0.027 0.000 1.045 749 N CA -0.313 52.709 53.050 -0.047 0.000 0.863 749 N CB 1.544 40.013 38.487 -0.031 0.000 1.182 749 N HN -0.007 nan 8.380 nan 0.000 0.523 750 C N 0.391 119.677 119.300 -0.024 0.000 2.472 750 C HA -0.043 4.417 4.460 -0.001 0.000 0.278 750 C C 2.006 176.988 174.990 -0.013 0.000 1.447 750 C CA 0.215 59.223 59.018 -0.016 0.000 1.773 750 C CB -1.115 26.616 27.740 -0.015 0.000 1.793 750 C HN 0.776 nan 8.230 nan 0.000 0.544 751 N N 0.415 119.105 118.700 -0.017 0.000 2.398 751 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 751 N C -0.078 175.417 175.510 -0.026 0.000 1.122 751 N CA 0.459 53.495 53.050 -0.024 0.000 0.866 751 N CB -0.063 38.406 38.487 -0.029 0.000 0.970 751 N HN 0.280 nan 8.380 nan 0.000 0.462 752 L N -0.278 120.941 121.223 -0.006 0.000 2.334 752 L HA 0.624 4.963 4.340 -0.001 0.000 0.270 752 L C 0.386 177.275 176.870 0.032 0.000 1.018 752 L CA -0.340 54.509 54.840 0.015 0.000 0.811 752 L CB 1.819 43.904 42.059 0.044 0.000 1.271 752 L HN -0.029 nan 8.230 nan 0.000 0.443 753 T N -0.234 114.355 114.554 0.058 0.000 2.840 753 T HA 0.282 4.631 4.350 -0.001 0.000 0.317 753 T C -1.428 173.328 174.700 0.093 0.000 1.401 753 T CA -0.597 61.541 62.100 0.064 0.000 1.028 753 T CB 1.394 70.290 68.868 0.047 0.000 1.317 753 T HN 0.620 nan 8.240 nan 0.000 0.495 754 Q N 2.747 122.595 119.800 0.081 0.000 2.314 754 Q HA 0.412 4.752 4.340 -0.001 0.000 0.258 754 Q C -0.665 175.376 176.000 0.069 0.000 0.954 754 Q CA -0.398 55.451 55.803 0.077 0.000 0.890 754 Q CB 0.436 29.209 28.738 0.059 0.000 1.210 754 Q HN 0.511 nan 8.270 nan 0.000 0.410 755 I N 4.252 124.863 120.570 0.070 0.000 2.339 755 I HA 0.408 4.577 4.170 -0.001 0.000 0.290 755 I C 0.868 177.001 176.117 0.026 0.000 0.994 755 I CA 0.527 61.862 61.300 0.059 0.000 1.191 755 I CB 0.183 38.227 38.000 0.073 0.000 1.343 755 I HN 0.985 nan 8.210 nan 0.000 0.458 756 G N 5.037 113.849 108.800 0.021 0.000 2.693 756 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.226 756 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.226 756 G C 0.078 174.979 174.900 0.003 0.000 1.354 756 G CA -0.300 44.806 45.100 0.010 0.000 0.873 756 G HN 0.963 nan 8.290 nan 0.000 0.562 757 G N -1.657 107.140 108.800 -0.005 0.000 2.641 757 G HA2 0.668 4.627 3.960 -0.001 0.000 0.239 757 G HA3 0.668 4.627 3.960 -0.001 0.000 0.239 757 G C -0.418 174.459 174.900 -0.039 0.000 1.402 757 G CA -0.549 44.541 45.100 -0.018 0.000 1.046 757 G HN 0.939 nan 8.290 nan 0.000 0.565 758 L N 0.099 121.287 121.223 -0.059 0.000 2.367 758 L HA 0.325 4.665 4.340 -0.001 0.000 0.275 758 L C 1.457 178.256 176.870 -0.119 0.000 1.129 758 L CA 0.217 54.995 54.840 -0.103 0.000 0.839 758 L CB 1.361 43.351 42.059 -0.114 0.000 1.133 758 L HN 0.424 nan 8.230 nan 0.000 0.453 759 I N 1.493 121.944 120.570 -0.199 0.000 3.030 759 I HA -0.028 4.141 4.170 -0.001 0.000 0.270 759 I C 0.154 176.076 176.117 -0.325 0.000 1.211 759 I CA 0.480 61.630 61.300 -0.249 0.000 1.479 759 I CB 0.052 37.787 38.000 -0.442 0.000 1.105 759 I HN 0.774 nan 8.210 nan 0.000 0.447 760 D N -1.534 118.641 120.400 -0.375 0.000 2.921 760 D HA 0.289 4.929 4.640 -0.001 0.000 0.329 760 D C -0.792 175.360 176.300 -0.246 0.000 1.293 760 D CA -0.581 53.228 54.000 -0.318 0.000 0.964 760 D CB 1.425 41.929 40.800 -0.494 0.000 1.435 760 D HN -0.214 nan 8.370 nan 0.000 0.548 761 S N -1.219 114.356 115.700 -0.208 0.000 2.575 761 S HA 0.674 5.143 4.470 -0.001 0.000 0.278 761 S C -1.401 173.082 174.600 -0.195 0.000 1.139 761 S CA -0.711 57.377 58.200 -0.188 0.000 0.954 761 S CB 0.528 63.645 63.200 -0.139 0.000 1.054 761 S HN 0.751 nan 8.310 nan 0.000 0.483 762 K N 1.923 122.184 120.400 -0.233 0.000 2.571 762 K HA 0.723 5.043 4.320 -0.001 0.000 0.289 762 K C -0.499 175.912 176.600 -0.315 0.000 1.028 762 K CA -1.188 54.952 56.287 -0.246 0.000 0.895 762 K CB 0.898 33.253 32.500 -0.241 0.000 1.534 762 K HN 0.654 nan 8.250 nan 0.000 0.421 763 G N 0.204 108.810 108.800 -0.323 0.000 2.473 763 G HA2 0.563 4.522 3.960 -0.001 0.000 0.321 763 G HA3 0.563 4.522 3.960 -0.001 0.000 0.321 763 G C -1.646 173.014 174.900 -0.400 0.000 1.200 763 G CA -0.594 44.272 45.100 -0.391 0.000 0.963 763 G HN 0.319 nan 8.290 nan 0.000 0.483 764 Y N -0.088 119.919 120.300 -0.488 0.000 2.313 764 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 764 Y C 0.924 176.377 175.900 -0.745 0.000 1.071 764 Y CA -0.921 56.811 58.100 -0.613 0.000 1.169 764 Y CB 1.753 39.711 38.460 -0.837 0.000 1.192 764 Y HN 0.656 nan 8.280 nan 0.000 0.487 765 G N 1.118 109.871 108.800 -0.078 0.000 2.605 765 G HA2 0.532 4.491 3.960 -0.001 0.000 0.296 765 G HA3 0.532 4.491 3.960 -0.001 0.000 0.296 765 G C -1.578 173.634 174.900 0.520 0.000 1.304 765 G CA -0.900 44.324 45.100 0.206 0.000 0.941 765 G HN 0.406 nan 8.290 nan 0.000 0.475 766 V N 0.739 120.947 119.914 0.489 0.000 2.521 766 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 766 V C 1.255 177.414 176.094 0.108 0.000 1.034 766 V CA 0.257 62.720 62.300 0.272 0.000 1.045 766 V CB 0.827 32.741 31.823 0.151 0.000 0.974 766 V HN 0.887 nan 8.190 nan 0.000 0.480 767 G N 3.588 112.343 108.800 -0.074 0.000 2.420 767 G HA2 0.632 4.592 3.960 -0.001 0.000 0.284 767 G HA3 0.632 4.592 3.960 -0.001 0.000 0.284 767 G C -0.080 174.633 174.900 -0.311 0.000 1.177 767 G CA 0.069 44.921 45.100 -0.412 0.000 0.841 767 G HN 0.873 nan 8.290 nan 0.000 0.527 768 T N -0.410 113.932 114.554 -0.352 0.000 2.883 768 T HA 0.707 5.057 4.350 -0.001 0.000 0.296 768 T C -3.132 171.387 174.700 -0.301 0.000 1.117 768 T CA -1.883 60.054 62.100 -0.271 0.000 1.006 768 T CB 2.427 71.192 68.868 -0.171 0.000 1.191 768 T HN 0.248 nan 8.240 nan 0.000 0.508 769 P HA 0.230 nan 4.420 nan 0.000 0.269 769 P C -0.235 176.947 177.300 -0.197 0.000 1.215 769 P CA -0.573 62.341 63.100 -0.310 0.000 0.780 769 P CB 0.217 31.559 31.700 -0.596 0.000 0.898 770 M N 2.507 122.028 119.600 -0.131 0.000 2.260 770 M HA 0.274 4.754 4.480 -0.001 0.000 0.348 770 M C 1.228 177.504 176.300 -0.040 0.000 1.342 770 M CA 1.781 57.032 55.300 -0.082 0.000 1.040 770 M CB -1.286 31.280 32.600 -0.057 0.000 1.810 770 M HN 0.682 nan 8.290 nan 0.000 0.453 771 G N 2.682 111.458 108.800 -0.040 0.000 2.176 771 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 771 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 771 G C 0.288 175.174 174.900 -0.025 0.000 0.979 771 G CA 0.415 45.502 45.100 -0.021 0.000 0.641 771 G HN 1.049 nan 8.290 nan 0.000 0.530 772 S N 1.364 117.038 115.700 -0.043 0.000 2.549 772 S HA 0.429 4.898 4.470 -0.001 0.000 0.286 772 S C 0.192 174.776 174.600 -0.026 0.000 1.314 772 S CA -0.131 58.053 58.200 -0.027 0.000 1.062 772 S CB 1.119 64.299 63.200 -0.033 0.000 0.865 772 S HN 0.233 nan 8.310 nan 0.000 0.498 773 P HA -0.026 nan 4.420 nan 0.000 0.229 773 P C 0.495 177.689 177.300 -0.177 0.000 1.160 773 P CA 0.861 63.881 63.100 -0.134 0.000 0.777 773 P CB -0.061 31.514 31.700 -0.208 0.000 0.814 774 Y N 0.257 120.509 120.300 -0.081 0.000 2.439 774 Y HA -0.021 4.528 4.550 -0.001 0.000 0.292 774 Y C 2.915 178.774 175.900 -0.069 0.000 1.130 774 Y CA 0.735 58.779 58.100 -0.095 0.000 1.254 774 Y CB -0.583 37.772 38.460 -0.175 0.000 1.000 774 Y HN -0.151 nan 8.280 nan 0.000 0.554 775 R N 0.760 121.299 120.500 0.064 0.000 2.080 775 R HA -0.192 4.147 4.340 -0.001 0.000 0.236 775 R C 1.192 177.522 176.300 0.050 0.000 1.137 775 R CA 2.250 58.375 56.100 0.042 0.000 0.943 775 R CB -0.415 29.892 30.300 0.012 0.000 0.846 775 R HN 0.283 nan 8.270 nan 0.000 0.431 776 D N 0.275 120.691 120.400 0.027 0.000 2.183 776 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 776 D C 1.869 178.191 176.300 0.037 0.000 0.969 776 D CA 1.004 55.020 54.000 0.027 0.000 0.842 776 D CB 0.015 40.819 40.800 0.008 0.000 0.957 776 D HN 0.323 nan 8.370 nan 0.000 0.484 777 K N 0.376 120.796 120.400 0.033 0.000 2.057 777 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 777 K C 2.085 178.744 176.600 0.098 0.000 1.050 777 K CA 0.545 56.866 56.287 0.056 0.000 0.935 777 K CB 0.188 32.715 32.500 0.045 0.000 0.715 777 K HN 0.119 nan 8.250 nan 0.000 0.439 778 I N 1.426 122.065 120.570 0.115 0.000 2.226 778 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 778 I C 2.140 178.324 176.117 0.112 0.000 1.100 778 I CA 1.513 62.886 61.300 0.122 0.000 1.374 778 I CB -1.254 36.809 38.000 0.105 0.000 1.057 778 I HN 0.200 nan 8.210 nan 0.000 0.413 779 T N 1.615 116.229 114.554 0.099 0.000 2.684 779 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 779 T C 2.050 176.799 174.700 0.082 0.000 1.036 779 T CA 1.459 63.616 62.100 0.095 0.000 1.148 779 T CB -0.274 68.640 68.868 0.076 0.000 0.863 779 T HN 0.221 nan 8.240 nan 0.000 0.436 780 I N 1.044 121.655 120.570 0.069 0.000 2.226 780 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 780 I C 2.814 178.970 176.117 0.064 0.000 1.100 780 I CA 1.096 62.431 61.300 0.058 0.000 1.374 780 I CB -0.393 37.635 38.000 0.046 0.000 1.057 780 I HN 0.197 nan 8.210 nan 0.000 0.413 781 A N 0.822 123.688 122.820 0.077 0.000 1.898 781 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 781 A C 2.291 179.919 177.584 0.073 0.000 1.181 781 A CA 1.383 53.465 52.037 0.074 0.000 0.620 781 A CB -0.760 18.294 19.000 0.091 0.000 0.819 781 A HN 0.368 nan 8.150 nan 0.000 0.442 782 I N -0.325 120.301 120.570 0.094 0.000 2.226 782 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 782 I C 2.353 178.531 176.117 0.102 0.000 1.100 782 I CA 1.153 62.522 61.300 0.115 0.000 1.374 782 I CB -0.311 37.792 38.000 0.172 0.000 1.057 782 I HN 0.298 nan 8.210 nan 0.000 0.413 783 L N 0.090 121.364 121.223 0.085 0.000 2.083 783 L HA -0.267 4.072 4.340 -0.001 0.000 0.209 783 L C 2.692 179.596 176.870 0.057 0.000 1.083 783 L CA 1.438 56.319 54.840 0.068 0.000 0.752 783 L CB -0.624 41.467 42.059 0.054 0.000 0.899 783 L HN 0.383 nan 8.230 nan 0.000 0.433 784 Q N 0.529 120.361 119.800 0.053 0.000 2.050 784 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 784 Q C 2.373 178.401 176.000 0.047 0.000 0.980 784 Q CA 1.573 57.402 55.803 0.044 0.000 0.840 784 Q CB -0.080 28.681 28.738 0.039 0.000 0.898 784 Q HN 0.510 nan 8.270 nan 0.000 0.424 785 L N 0.749 122.003 121.223 0.053 0.000 2.083 785 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 785 L C 2.898 179.811 176.870 0.072 0.000 1.083 785 L CA 1.103 55.975 54.840 0.054 0.000 0.752 785 L CB -0.581 41.505 42.059 0.046 0.000 0.899 785 L HN 0.375 nan 8.230 nan 0.000 0.433 786 Q N 0.773 120.624 119.800 0.085 0.000 2.020 786 Q HA -0.279 4.060 4.340 -0.001 0.000 0.202 786 Q C 2.012 178.051 176.000 0.065 0.000 0.982 786 Q CA 2.045 57.903 55.803 0.091 0.000 0.838 786 Q CB -0.076 28.716 28.738 0.090 0.000 0.899 786 Q HN 0.566 nan 8.270 nan 0.000 0.423 787 E N -0.022 120.208 120.200 0.050 0.000 2.204 787 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 787 E C 1.388 178.008 176.600 0.034 0.000 0.989 787 E CA 0.892 57.313 56.400 0.035 0.000 0.824 787 E CB 0.119 29.836 29.700 0.029 0.000 0.756 787 E HN 0.438 nan 8.360 nan 0.000 0.477 788 E N -1.064 119.161 120.200 0.041 0.000 2.427 788 E HA -0.001 4.349 4.350 -0.001 0.000 0.196 788 E C 1.052 177.683 176.600 0.051 0.000 1.028 788 E CA 0.391 56.815 56.400 0.039 0.000 0.864 788 E CB 0.267 29.990 29.700 0.037 0.000 0.813 788 E HN 0.465 nan 8.360 nan 0.000 0.514 789 G N 1.452 110.292 108.800 0.067 0.000 2.157 789 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.248 789 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.248 789 G C 0.881 175.858 174.900 0.128 0.000 0.979 789 G CA 0.535 45.694 45.100 0.098 0.000 0.650 789 G HN 0.208 nan 8.290 nan 0.000 0.529 790 K N -0.223 120.235 120.400 0.097 0.000 2.103 790 K HA 0.224 4.543 4.320 -0.001 0.000 0.204 790 K C 2.513 179.174 176.600 0.102 0.000 1.052 790 K CA 1.187 57.523 56.287 0.081 0.000 0.945 790 K CB -0.163 32.365 32.500 0.047 0.000 0.722 790 K HN 0.449 nan 8.250 nan 0.000 0.443 791 L N 0.133 121.436 121.223 0.133 0.000 2.083 791 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 791 L C 2.592 179.621 176.870 0.265 0.000 1.083 791 L CA 1.305 56.263 54.840 0.197 0.000 0.752 791 L CB -0.611 41.595 42.059 0.244 0.000 0.899 791 L HN 0.282 nan 8.230 nan 0.000 0.433 792 H N -0.056 119.092 119.070 0.130 0.000 2.357 792 H HA -0.137 4.419 4.556 -0.001 0.000 0.301 792 H C 2.289 177.690 175.328 0.122 0.000 1.082 792 H CA 1.532 57.644 56.048 0.107 0.000 1.342 792 H CB 0.167 29.966 29.762 0.062 0.000 1.389 792 H HN 0.026 nan 8.280 nan 0.000 0.511 793 M N -0.357 119.272 119.600 0.048 0.000 2.159 793 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 793 M C 2.331 178.657 176.300 0.044 0.000 1.063 793 M CA 1.432 56.728 55.300 -0.008 0.000 1.110 793 M CB -0.785 31.844 32.600 0.048 0.000 1.374 793 M HN 0.443 nan 8.290 nan 0.000 0.411 794 M N -0.426 119.257 119.600 0.137 0.000 2.117 794 M HA -0.212 4.268 4.480 -0.001 0.000 0.262 794 M C 2.182 178.818 176.300 0.560 0.000 1.065 794 M CA 1.551 57.020 55.300 0.280 0.000 1.114 794 M CB -0.422 32.233 32.600 0.092 0.000 1.361 794 M HN 0.048 nan 8.290 nan 0.000 0.408 795 K N 0.888 121.570 120.400 0.470 0.000 2.026 795 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 795 K C 1.588 178.359 176.600 0.285 0.000 1.048 795 K CA 1.671 58.155 56.287 0.329 0.000 0.929 795 K CB -0.103 32.354 32.500 -0.071 0.000 0.713 795 K HN 0.336 nan 8.250 nan 0.000 0.439 796 E N 0.188 120.405 120.200 0.028 0.000 2.118 796 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 796 E C 1.947 178.596 176.600 0.082 0.000 0.992 796 E CA 1.337 57.738 56.400 0.002 0.000 0.804 796 E CB -0.092 29.515 29.700 -0.154 0.000 0.741 796 E HN 0.328 nan 8.360 nan 0.000 0.458 797 K N 0.148 120.577 120.400 0.047 0.000 2.057 797 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 797 K C 1.442 177.910 176.600 -0.220 0.000 1.049 797 K CA 1.425 57.615 56.287 -0.161 0.000 0.931 797 K CB -0.061 32.249 32.500 -0.317 0.000 0.714 797 K HN 0.155 nan 8.250 nan 0.000 0.440 798 W N -1.076 120.392 121.300 0.281 0.000 2.942 798 W HA 0.108 4.768 4.660 -0.001 0.000 0.263 798 W C 1.496 178.093 176.519 0.129 0.000 1.296 798 W CA -0.643 56.809 57.345 0.178 0.000 1.504 798 W CB 0.194 29.738 29.460 0.139 0.000 1.096 798 W HN 0.149 nan 8.180 nan 0.000 0.639 799 W N 0.924 122.374 121.300 0.251 0.000 3.211 799 W HA 0.165 4.825 4.660 -0.000 0.000 0.292 799 W C 0.926 177.536 176.519 0.152 0.000 1.268 799 W CA -0.291 57.200 57.345 0.245 0.000 1.702 799 W CB -0.129 29.430 29.460 0.165 0.000 1.092 799 W HN -0.317 nan 8.180 nan 0.000 0.643 800 R N 0.000 120.650 120.500 0.251 0.000 2.786 800 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 800 R CA 0.000 56.173 56.100 0.122 0.000 0.921 800 R CB 0.000 30.327 30.300 0.045 0.000 0.687 800 R HN 0.000 nan 8.270 nan 0.000 0.535