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 2xxt_1_A 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 HMMKEKWW 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 0.000 174.613 174.600 0.022 0.000 1.055 432 S CA 0.000 58.242 58.200 0.069 0.000 1.107 432 S CB 0.000 63.227 63.200 0.044 0.000 0.593 433 L N 2.959 124.187 121.223 0.009 0.000 2.334 433 L HA 0.536 4.874 4.340 -0.004 0.000 0.277 433 L C -0.391 176.446 176.870 -0.054 0.000 1.075 433 L CA -0.930 53.828 54.840 -0.138 0.000 0.804 433 L CB 0.422 42.216 42.059 -0.441 0.000 1.174 433 L HN 0.505 nan 8.230 nan 0.000 0.438 434 I N 3.409 123.918 120.570 -0.101 0.000 2.325 434 I HA 0.224 4.391 4.170 -0.004 0.000 0.291 434 I C 0.036 176.081 176.117 -0.120 0.000 1.019 434 I CA -0.310 60.948 61.300 -0.069 0.000 1.302 434 I CB 1.397 39.359 38.000 -0.064 0.000 1.401 434 I HN 0.177 nan 8.210 nan 0.000 0.485 435 V N 5.683 125.543 119.914 -0.090 0.000 2.357 435 V HA 0.287 4.405 4.120 -0.004 0.000 0.284 435 V C 0.456 176.455 176.094 -0.159 0.000 1.018 435 V CA -0.558 61.651 62.300 -0.151 0.000 0.841 435 V CB 1.707 33.434 31.823 -0.160 0.000 0.991 435 V HN 0.808 nan 8.190 nan 0.000 0.437 436 T N 3.799 118.247 114.554 -0.177 0.000 2.882 436 T HA 0.611 4.959 4.350 -0.004 0.000 0.287 436 T C -0.140 174.425 174.700 -0.224 0.000 0.992 436 T CA 0.224 62.213 62.100 -0.185 0.000 1.076 436 T CB 1.236 70.008 68.868 -0.160 0.000 0.961 436 T HN 0.948 nan 8.240 nan 0.000 0.490 437 T N 3.386 117.782 114.554 -0.264 0.000 2.648 437 T HA 0.693 5.041 4.350 -0.004 0.000 0.304 437 T C -1.878 172.625 174.700 -0.327 0.000 1.312 437 T CA -0.640 61.278 62.100 -0.302 0.000 1.023 437 T CB 1.017 69.685 68.868 -0.333 0.000 1.612 437 T HN 0.689 nan 8.240 nan 0.000 0.487 438 I N 1.210 121.578 120.570 -0.336 0.000 2.841 438 I HA 0.486 4.653 4.170 -0.004 0.000 0.298 438 I C -1.380 174.603 176.117 -0.224 0.000 1.304 438 I CA -1.199 59.919 61.300 -0.302 0.000 1.019 438 I CB 1.746 39.489 38.000 -0.429 0.000 1.282 438 I HN 0.627 nan 8.210 nan 0.000 0.432 439 L N 5.462 126.585 121.223 -0.167 0.000 2.462 439 L HA 0.305 4.642 4.340 -0.004 0.000 0.272 439 L C -0.558 176.295 176.870 -0.028 0.000 1.166 439 L CA 0.511 55.278 54.840 -0.121 0.000 0.880 439 L CB 0.251 42.248 42.059 -0.103 0.000 1.142 439 L HN 0.479 nan 8.230 nan 0.000 0.473 440 E N 2.916 123.111 120.200 -0.009 0.000 2.428 440 E HA 0.134 4.482 4.350 -0.004 0.000 0.307 440 E C -1.059 175.552 176.600 0.018 0.000 0.902 440 E CA -0.405 56.036 56.400 0.068 0.000 0.799 440 E CB 1.078 30.872 29.700 0.156 0.000 1.351 440 E HN 0.479 nan 8.360 nan 0.000 0.392 441 E N 4.718 124.866 120.200 -0.085 0.000 2.373 441 E HA 0.165 4.513 4.350 -0.004 0.000 0.267 441 E C -1.681 174.465 176.600 -0.757 0.000 1.032 441 E CA -1.666 54.528 56.400 -0.344 0.000 0.889 441 E CB 0.849 30.410 29.700 -0.232 0.000 0.984 441 E HN 0.305 nan 8.360 nan 0.000 0.425 442 P HA 0.064 nan 4.420 nan 0.000 0.259 442 P C -0.247 176.578 177.300 -0.791 0.000 1.530 442 P CA 0.166 62.691 63.100 -0.958 0.000 1.022 442 P CB -0.011 31.018 31.700 -1.119 0.000 1.514 443 Y N -0.129 119.930 120.300 -0.402 0.000 2.184 443 Y HA 0.021 4.568 4.550 -0.004 0.000 0.290 443 Y C 1.326 177.040 175.900 -0.311 0.000 1.129 443 Y CA 0.874 58.831 58.100 -0.238 0.000 1.144 443 Y CB -0.158 38.238 38.460 -0.105 0.000 0.995 443 Y HN -0.243 nan 8.280 nan 0.000 0.513 444 V N 1.540 121.380 119.914 -0.125 0.000 2.711 444 V HA 0.442 4.560 4.120 -0.004 0.000 0.304 444 V C -0.897 175.107 176.094 -0.151 0.000 1.097 444 V CA -1.052 61.143 62.300 -0.175 0.000 0.906 444 V CB 1.953 33.668 31.823 -0.180 0.000 1.015 444 V HN 0.121 nan 8.190 nan 0.000 0.427 445 L N 0.298 121.449 121.223 -0.119 0.000 2.479 445 L HA 0.793 5.130 4.340 -0.004 0.000 0.255 445 L C -1.177 175.690 176.870 -0.005 0.000 1.026 445 L CA -0.832 53.972 54.840 -0.060 0.000 0.842 445 L CB 1.827 43.882 42.059 -0.008 0.000 1.444 445 L HN 0.336 nan 8.230 nan 0.000 0.409 446 F N 1.501 121.496 119.950 0.075 0.000 2.504 446 F HA 0.307 4.836 4.527 0.003 0.000 0.369 446 F C 0.952 176.746 175.800 -0.010 0.000 1.082 446 F CA 0.016 58.011 58.000 -0.009 0.000 1.216 446 F CB 0.762 39.737 39.000 -0.041 0.000 1.108 446 F HN 0.510 nan 8.300 nan 0.000 0.554 447 K N 4.368 124.871 120.400 0.173 0.000 2.448 447 K HA 0.027 4.345 4.320 -0.004 0.000 0.278 447 K C 0.050 176.695 176.600 0.076 0.000 1.009 447 K CA -0.317 56.038 56.287 0.113 0.000 0.995 447 K CB 0.446 32.991 32.500 0.075 0.000 0.917 447 K HN 0.580 nan 8.250 nan 0.000 0.481 448 K N 2.343 122.785 120.400 0.070 0.000 2.276 448 K HA 0.087 4.404 4.320 -0.004 0.000 0.283 448 K C -1.197 175.407 176.600 0.007 0.000 1.044 448 K CA -0.111 56.196 56.287 0.034 0.000 0.944 448 K CB 0.653 33.179 32.500 0.044 0.000 1.012 448 K HN 0.798 nan 8.250 nan 0.000 0.472 449 S N 1.659 117.345 115.700 -0.024 0.000 2.565 449 S HA 0.126 4.594 4.470 -0.004 0.000 0.274 449 S C -0.099 174.472 174.600 -0.049 0.000 1.144 449 S CA -0.788 57.392 58.200 -0.033 0.000 0.849 449 S CB 1.032 64.207 63.200 -0.043 0.000 1.103 449 S HN 0.684 nan 8.310 nan 0.000 0.455 450 D N 1.667 122.044 120.400 -0.038 0.000 2.085 450 D HA 0.004 4.642 4.640 -0.004 0.000 0.199 450 D C 0.159 176.426 176.300 -0.055 0.000 0.981 450 D CA 1.004 54.980 54.000 -0.040 0.000 0.834 450 D CB -0.529 40.256 40.800 -0.025 0.000 0.992 450 D HN 0.660 nan 8.370 nan 0.000 0.457 451 K N 1.554 121.924 120.400 -0.049 0.000 2.448 451 K HA 0.204 4.522 4.320 -0.004 0.000 0.278 451 K C -2.374 174.154 176.600 -0.122 0.000 1.009 451 K CA -1.282 54.970 56.287 -0.058 0.000 0.995 451 K CB 0.321 32.805 32.500 -0.028 0.000 0.917 451 K HN 0.117 nan 8.250 nan 0.000 0.481 452 P HA 0.066 nan 4.420 nan 0.000 0.271 452 P C -0.675 176.281 177.300 -0.573 0.000 1.220 452 P CA 0.104 63.002 63.100 -0.337 0.000 0.768 452 P CB 0.520 32.032 31.700 -0.313 0.000 0.848 453 L N 3.634 124.515 121.223 -0.569 0.000 2.352 453 L HA 0.506 4.844 4.340 -0.004 0.000 0.269 453 L C -0.232 176.206 176.870 -0.719 0.000 1.034 453 L CA -0.797 53.732 54.840 -0.519 0.000 0.806 453 L CB 0.649 42.559 42.059 -0.249 0.000 1.244 453 L HN 0.342 nan 8.230 nan 0.000 0.447 454 Y N -0.534 119.736 120.300 -0.050 0.000 2.536 454 Y HA 0.627 5.171 4.550 -0.009 0.000 0.347 454 Y C 0.873 176.767 175.900 -0.009 0.000 1.000 454 Y CA -0.079 58.003 58.100 -0.030 0.000 1.051 454 Y CB 1.613 40.063 38.460 -0.016 0.000 1.259 454 Y HN 0.796 nan 8.280 nan 0.000 0.468 455 G N 1.827 110.741 108.800 0.190 0.000 2.614 455 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.303 455 G HA3 -0.415 3.543 3.960 -0.004 0.000 0.303 455 G C 0.884 175.898 174.900 0.191 0.000 1.270 455 G CA 0.791 45.995 45.100 0.173 0.000 0.988 455 G HN 0.703 nan 8.290 nan 0.000 0.551 456 N N 1.401 120.218 118.700 0.196 0.000 2.364 456 N HA -0.038 4.699 4.740 -0.004 0.000 0.183 456 N C 1.572 177.208 175.510 0.210 0.000 1.022 456 N CA 1.436 54.656 53.050 0.284 0.000 0.883 456 N CB -0.356 38.237 38.487 0.176 0.000 0.965 456 N HN 0.510 nan 8.380 nan 0.000 0.438 457 D N 0.538 120.991 120.400 0.088 0.000 2.309 457 D HA -0.064 4.573 4.640 -0.004 0.000 0.212 457 D C 1.679 177.946 176.300 -0.055 0.000 0.968 457 D CA 0.456 54.477 54.000 0.036 0.000 0.882 457 D CB -0.016 40.801 40.800 0.028 0.000 0.918 457 D HN 0.318 nan 8.370 nan 0.000 0.503 458 R N -0.661 119.702 120.500 -0.229 0.000 2.189 458 R HA 0.005 4.343 4.340 -0.004 0.000 0.223 458 R C 0.168 176.206 176.300 -0.437 0.000 1.092 458 R CA 0.498 56.331 56.100 -0.444 0.000 0.989 458 R CB 0.093 29.929 30.300 -0.773 0.000 0.876 458 R HN 0.100 nan 8.270 nan 0.000 0.457 459 F N 0.451 120.449 119.950 0.081 0.000 2.492 459 F HA 0.326 4.853 4.527 0.000 0.000 0.327 459 F C 0.255 176.055 175.800 0.001 0.000 1.079 459 F CA -1.168 56.827 58.000 -0.008 0.000 0.967 459 F CB 1.470 40.426 39.000 -0.072 0.000 1.169 459 F HN -0.050 nan 8.300 nan 0.000 0.472 460 E N 0.344 120.625 120.200 0.135 0.000 2.454 460 E HA 0.855 5.203 4.350 -0.004 0.000 0.279 460 E C -0.695 175.732 176.600 -0.289 0.000 1.029 460 E CA -1.390 55.034 56.400 0.039 0.000 0.831 460 E CB 2.379 32.202 29.700 0.205 0.000 1.405 460 E HN 0.963 nan 8.360 nan 0.000 0.463 461 G N -0.491 107.820 108.800 -0.816 0.000 2.353 461 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.424 461 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.424 461 G C -0.552 173.404 174.900 -1.572 0.000 1.320 461 G CA -0.301 43.769 45.100 -1.717 0.000 0.995 461 G HN 0.660 nan 8.290 nan 0.000 0.580 462 Y N -0.107 119.218 120.300 -1.626 0.000 2.114 462 Y HA -0.145 4.402 4.550 -0.004 0.000 0.282 462 Y C 2.973 178.688 175.900 -0.309 0.000 1.165 462 Y CA 3.158 60.833 58.100 -0.709 0.000 1.148 462 Y CB -0.432 37.956 38.460 -0.121 0.000 0.972 462 Y HN 0.572 nan 8.280 nan 0.000 0.504 463 C N -0.056 119.223 119.300 -0.036 0.000 2.446 463 C HA -0.092 4.366 4.460 -0.004 0.000 0.279 463 C C 2.652 177.500 174.990 -0.237 0.000 1.366 463 C CA 0.451 59.406 59.018 -0.104 0.000 1.763 463 C CB -1.295 26.438 27.740 -0.011 0.000 1.929 463 C HN 0.593 nan 8.230 nan 0.000 0.509 464 I N 1.138 121.564 120.570 -0.240 0.000 2.286 464 I HA -0.092 4.076 4.170 -0.004 0.000 0.245 464 I C 2.111 178.149 176.117 -0.132 0.000 1.104 464 I CA 1.600 62.801 61.300 -0.165 0.000 1.397 464 I CB -1.534 36.411 38.000 -0.090 0.000 1.072 464 I HN 0.278 nan 8.210 nan 0.000 0.417 465 D N 0.972 121.287 120.400 -0.140 0.000 2.123 465 D HA -0.190 4.448 4.640 -0.004 0.000 0.196 465 D C 2.185 178.376 176.300 -0.181 0.000 0.992 465 D CA 1.010 54.965 54.000 -0.075 0.000 0.833 465 D CB -0.317 40.514 40.800 0.051 0.000 0.954 465 D HN 0.186 nan 8.370 nan 0.000 0.455 466 L N 0.498 121.524 121.223 -0.328 0.000 2.017 466 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 466 L C 2.093 178.814 176.870 -0.249 0.000 1.073 466 L CA 1.365 55.995 54.840 -0.351 0.000 0.745 466 L CB -0.762 40.981 42.059 -0.527 0.000 0.894 466 L HN 0.045 nan 8.230 nan 0.000 0.432 467 L N -0.250 120.817 121.223 -0.259 0.000 2.042 467 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 467 L C 2.654 179.357 176.870 -0.279 0.000 1.076 467 L CA 1.755 56.425 54.840 -0.283 0.000 0.749 467 L CB -0.665 41.166 42.059 -0.381 0.000 0.893 467 L HN 0.263 nan 8.230 nan 0.000 0.432 468 R N -0.560 119.838 120.500 -0.170 0.000 2.081 468 R HA -0.117 4.221 4.340 -0.004 0.000 0.235 468 R C 2.127 178.367 176.300 -0.100 0.000 1.131 468 R CA 1.422 57.483 56.100 -0.066 0.000 0.960 468 R CB -0.407 29.907 30.300 0.023 0.000 0.856 468 R HN 0.448 nan 8.270 nan 0.000 0.436 469 E N 0.903 121.041 120.200 -0.102 0.000 2.110 469 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 469 E C 2.161 178.702 176.600 -0.098 0.000 0.988 469 E CA 0.965 57.315 56.400 -0.084 0.000 0.804 469 E CB -0.130 29.526 29.700 -0.074 0.000 0.745 469 E HN 0.368 nan 8.360 nan 0.000 0.458 470 L N 0.800 121.957 121.223 -0.110 0.000 2.056 470 L HA -0.156 4.181 4.340 -0.004 0.000 0.207 470 L C 2.744 179.476 176.870 -0.231 0.000 1.078 470 L CA 1.211 56.019 54.840 -0.054 0.000 0.749 470 L CB -0.503 41.593 42.059 0.060 0.000 0.901 470 L HN 0.112 nan 8.230 nan 0.000 0.433 471 S N -0.763 114.616 115.700 -0.535 0.000 2.383 471 S HA -0.206 4.261 4.470 -0.004 0.000 0.229 471 S C 1.964 176.265 174.600 -0.498 0.000 1.030 471 S CA 2.130 59.695 58.200 -1.058 0.000 1.002 471 S CB -0.241 62.602 63.200 -0.596 0.000 0.829 471 S HN 0.439 nan 8.310 nan 0.000 0.467 472 T N 2.145 116.554 114.554 -0.242 0.000 2.812 472 T HA 0.115 4.463 4.350 -0.004 0.000 0.264 472 T C 1.747 176.397 174.700 -0.084 0.000 1.042 472 T CA 1.428 63.453 62.100 -0.125 0.000 1.140 472 T CB -0.330 68.496 68.868 -0.071 0.000 0.870 472 T HN 0.412 nan 8.240 nan 0.000 0.445 473 I N 0.575 121.105 120.570 -0.067 0.000 2.252 473 I HA -0.075 4.093 4.170 -0.004 0.000 0.245 473 I C 1.924 178.051 176.117 0.016 0.000 1.102 473 I CA 1.304 62.597 61.300 -0.013 0.000 1.385 473 I CB -0.187 37.820 38.000 0.011 0.000 1.064 473 I HN 0.184 nan 8.210 nan 0.000 0.414 474 L N -0.099 121.141 121.223 0.028 0.000 2.554 474 L HA 0.260 4.598 4.340 -0.004 0.000 0.225 474 L C 1.346 178.307 176.870 0.150 0.000 1.104 474 L CA 0.397 55.329 54.840 0.153 0.000 0.866 474 L CB -0.089 42.203 42.059 0.389 0.000 1.047 474 L HN 0.446 nan 8.230 nan 0.000 0.468 475 G N 1.390 110.188 108.800 -0.003 0.000 2.198 475 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.257 475 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.257 475 G C -0.003 174.955 174.900 0.097 0.000 1.042 475 G CA 0.347 45.455 45.100 0.013 0.000 0.791 475 G HN 0.347 nan 8.290 nan 0.000 0.502 476 F N 0.178 120.198 119.950 0.118 0.000 2.483 476 F HA 0.904 5.428 4.527 -0.004 0.000 0.329 476 F C 0.468 176.356 175.800 0.147 0.000 1.064 476 F CA -0.926 57.148 58.000 0.123 0.000 0.986 476 F CB 1.002 40.071 39.000 0.115 0.000 1.218 476 F HN 0.310 nan 8.300 nan 0.000 0.484 477 T N -0.250 114.516 114.554 0.352 0.000 2.923 477 T HA 0.779 5.127 4.350 -0.004 0.000 0.281 477 T C -1.189 173.750 174.700 0.397 0.000 0.995 477 T CA -0.552 61.671 62.100 0.204 0.000 0.985 477 T CB 1.677 70.555 68.868 0.017 0.000 1.114 477 T HN 1.018 nan 8.240 nan 0.000 0.548 478 Y N -2.436 117.958 120.300 0.157 0.000 2.677 478 Y HA 0.724 5.272 4.550 -0.004 0.000 0.334 478 Y C -1.122 174.815 175.900 0.062 0.000 1.196 478 Y CA -1.308 56.863 58.100 0.119 0.000 1.059 478 Y CB 1.312 39.887 38.460 0.192 0.000 1.315 478 Y HN 0.883 nan 8.280 nan 0.000 0.455 479 E N 2.259 122.574 120.200 0.190 0.000 2.191 479 E HA 0.535 4.883 4.350 -0.004 0.000 0.263 479 E C -1.511 175.184 176.600 0.158 0.000 0.881 479 E CA -0.813 55.666 56.400 0.131 0.000 0.757 479 E CB 1.336 31.075 29.700 0.065 0.000 1.147 479 E HN 0.723 nan 8.360 nan 0.000 0.414 480 I N 4.409 125.084 120.570 0.174 0.000 2.441 480 I HA 0.269 4.437 4.170 -0.004 0.000 0.287 480 I C 0.298 176.387 176.117 -0.046 0.000 1.049 480 I CA -0.040 61.262 61.300 0.004 0.000 1.381 480 I CB 0.734 38.663 38.000 -0.117 0.000 1.409 480 I HN 0.356 nan 8.210 nan 0.000 0.523 481 R N 6.369 126.794 120.500 -0.125 0.000 2.575 481 R HA 0.543 4.881 4.340 -0.004 0.000 0.293 481 R C -1.268 174.930 176.300 -0.169 0.000 0.983 481 R CA -0.945 55.104 56.100 -0.085 0.000 0.887 481 R CB 1.972 32.250 30.300 -0.037 0.000 1.184 481 R HN 0.508 nan 8.270 nan 0.000 0.445 482 L N 2.789 123.930 121.223 -0.137 0.000 2.410 482 L HA 0.159 4.496 4.340 -0.004 0.000 0.273 482 L C 0.687 177.499 176.870 -0.097 0.000 1.152 482 L CA -0.427 54.320 54.840 -0.155 0.000 0.855 482 L CB 1.092 43.103 42.059 -0.080 0.000 1.129 482 L HN 0.356 nan 8.230 nan 0.000 0.463 483 V N 4.981 124.816 119.914 -0.131 0.000 2.584 483 V HA -0.104 4.014 4.120 -0.004 0.000 0.303 483 V C 1.455 177.519 176.094 -0.049 0.000 1.035 483 V CA 0.533 62.776 62.300 -0.096 0.000 1.172 483 V CB 0.633 32.378 31.823 -0.131 0.000 0.896 483 V HN 0.897 nan 8.190 nan 0.000 0.486 484 E N 3.446 123.633 120.200 -0.022 0.000 2.058 484 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 484 E C 1.389 177.995 176.600 0.009 0.000 0.997 484 E CA 1.805 58.207 56.400 0.003 0.000 0.801 484 E CB 0.031 29.737 29.700 0.010 0.000 0.746 484 E HN 1.074 nan 8.360 nan 0.000 0.450 485 D N -0.940 119.465 120.400 0.008 0.000 2.349 485 D HA -0.009 4.628 4.640 -0.004 0.000 0.224 485 D C 1.110 177.424 176.300 0.023 0.000 1.029 485 D CA 0.823 54.836 54.000 0.022 0.000 0.879 485 D CB -0.135 40.684 40.800 0.032 0.000 0.906 485 D HN 0.225 nan 8.370 nan 0.000 0.528 486 G N 0.280 109.080 108.800 -0.001 0.000 2.225 486 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.267 486 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.267 486 G C 0.048 174.957 174.900 0.015 0.000 1.024 486 G CA 0.568 45.666 45.100 -0.004 0.000 0.784 486 G HN 0.500 nan 8.290 nan 0.000 0.507 487 K N -1.778 118.628 120.400 0.009 0.000 2.295 487 K HA 0.584 4.902 4.320 -0.004 0.000 0.239 487 K C 0.474 177.083 176.600 0.015 0.000 0.991 487 K CA -1.053 55.284 56.287 0.084 0.000 0.845 487 K CB 1.250 33.822 32.500 0.119 0.000 1.197 487 K HN -0.021 nan 8.250 nan 0.000 0.441 488 Y N 0.336 120.668 120.300 0.054 0.000 2.177 488 Y HA 0.110 4.658 4.550 -0.004 0.000 0.291 488 Y C 1.143 177.103 175.900 0.100 0.000 1.117 488 Y CA 1.025 59.157 58.100 0.053 0.000 1.114 488 Y CB 0.505 38.996 38.460 0.052 0.000 1.017 488 Y HN 0.832 nan 8.280 nan 0.000 0.505 489 G N -0.618 108.376 108.800 0.322 0.000 1.968 489 G HA2 0.487 4.445 3.960 -0.004 0.000 0.183 489 G HA3 0.487 4.445 3.960 -0.004 0.000 0.183 489 G C -1.602 173.581 174.900 0.471 0.000 1.665 489 G CA -0.398 44.925 45.100 0.373 0.000 1.015 489 G HN 0.406 nan 8.290 nan 0.000 0.624 490 A N 2.018 125.036 122.820 0.330 0.000 2.469 490 A HA 0.927 5.244 4.320 -0.004 0.000 0.299 490 A C -0.290 177.077 177.584 -0.362 0.000 1.098 490 A CA -0.702 51.362 52.037 0.046 0.000 0.737 490 A CB 2.006 21.026 19.000 0.033 0.000 1.312 490 A HN 0.807 nan 8.150 nan 0.000 0.414 491 Q N 0.813 120.134 119.800 -0.798 0.000 2.257 491 Q HA 0.234 4.571 4.340 -0.004 0.000 0.255 491 Q C -0.877 174.868 176.000 -0.425 0.000 0.920 491 Q CA -0.574 54.643 55.803 -0.975 0.000 0.927 491 Q CB 1.022 29.030 28.738 -1.217 0.000 1.229 491 Q HN 0.776 nan 8.270 nan 0.000 0.433 492 D N 2.426 122.646 120.400 -0.299 0.000 2.425 492 D HA -0.084 4.554 4.640 -0.004 0.000 0.247 492 D C 0.197 176.412 176.300 -0.141 0.000 1.147 492 D CA 0.128 54.036 54.000 -0.153 0.000 0.879 492 D CB 0.991 41.735 40.800 -0.095 0.000 1.179 492 D HN 0.729 nan 8.370 nan 0.000 0.456 493 D N 2.818 123.165 120.400 -0.088 0.000 2.349 493 D HA -0.091 4.547 4.640 -0.004 0.000 0.215 493 D C 1.416 177.692 176.300 -0.039 0.000 1.016 493 D CA 0.157 54.117 54.000 -0.067 0.000 0.870 493 D CB 0.268 41.048 40.800 -0.034 0.000 0.917 493 D HN 0.217 nan 8.370 nan 0.000 0.524 494 V N 1.468 121.362 119.914 -0.033 0.000 2.426 494 V HA -0.080 4.038 4.120 -0.004 0.000 0.242 494 V C 1.772 177.852 176.094 -0.025 0.000 1.036 494 V CA 1.729 64.017 62.300 -0.020 0.000 1.044 494 V CB -0.411 31.406 31.823 -0.010 0.000 0.688 494 V HN 0.354 nan 8.190 nan 0.000 0.462 495 N N -0.217 118.462 118.700 -0.035 0.000 2.184 495 N HA 0.203 4.940 4.740 -0.004 0.000 0.206 495 N C 1.322 176.806 175.510 -0.042 0.000 1.151 495 N CA 0.764 53.797 53.050 -0.028 0.000 0.878 495 N CB 0.767 39.244 38.487 -0.016 0.000 1.014 495 N HN 0.384 nan 8.380 nan 0.000 0.512 496 G N -0.180 108.568 108.800 -0.087 0.000 2.168 496 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.263 496 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.263 496 G C -0.319 174.488 174.900 -0.155 0.000 0.977 496 G CA 0.320 45.340 45.100 -0.134 0.000 0.659 496 G HN 0.410 nan 8.290 nan 0.000 0.533 497 Q N -0.858 118.883 119.800 -0.099 0.000 2.352 497 Q HA 0.404 4.741 4.340 -0.004 0.000 0.260 497 Q C 0.212 176.153 176.000 -0.098 0.000 0.976 497 Q CA 0.033 55.823 55.803 -0.022 0.000 0.881 497 Q CB 0.639 29.386 28.738 0.015 0.000 1.235 497 Q HN 0.480 nan 8.270 nan 0.000 0.419 498 W N 1.987 123.297 121.300 0.015 0.000 2.436 498 W HA 0.231 4.888 4.660 -0.004 0.000 0.347 498 W C 0.753 177.284 176.519 0.019 0.000 1.136 498 W CA -0.193 57.164 57.345 0.019 0.000 1.286 498 W CB 0.757 30.226 29.460 0.014 0.000 1.253 498 W HN 0.669 nan 8.180 nan 0.000 0.617 499 N N 0.243 119.123 118.700 0.301 0.000 3.091 499 N HA 0.763 5.501 4.740 -0.004 0.000 0.329 499 N C 0.402 176.019 175.510 0.179 0.000 1.430 499 N CA -0.002 53.159 53.050 0.185 0.000 0.755 499 N CB 0.165 38.722 38.487 0.117 0.000 1.626 499 N HN 0.744 nan 8.380 nan 0.000 0.614 500 G N -0.351 108.511 108.800 0.103 0.000 2.575 500 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.267 500 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.267 500 G C 0.698 175.604 174.900 0.011 0.000 1.264 500 G CA 0.638 45.772 45.100 0.056 0.000 0.935 500 G HN 0.676 nan 8.290 nan 0.000 0.568 501 M N -0.496 119.079 119.600 -0.042 0.000 2.213 501 M HA -0.073 4.405 4.480 -0.004 0.000 0.263 501 M C 2.756 179.006 176.300 -0.083 0.000 1.062 501 M CA 1.765 57.011 55.300 -0.090 0.000 1.105 501 M CB -0.461 32.051 32.600 -0.147 0.000 1.385 501 M HN 0.350 nan 8.290 nan 0.000 0.417 502 V N 0.228 120.118 119.914 -0.040 0.000 2.343 502 V HA -0.263 3.855 4.120 -0.004 0.000 0.247 502 V C 2.435 178.449 176.094 -0.133 0.000 1.051 502 V CA 1.972 64.191 62.300 -0.135 0.000 1.036 502 V CB -0.719 31.017 31.823 -0.145 0.000 0.654 502 V HN 0.422 nan 8.190 nan 0.000 0.451 503 R N 0.529 121.030 120.500 0.002 0.000 2.096 503 R HA -0.132 4.206 4.340 -0.004 0.000 0.235 503 R C 2.145 178.438 176.300 -0.011 0.000 1.127 503 R CA 1.481 57.602 56.100 0.034 0.000 0.968 503 R CB -0.503 29.869 30.300 0.120 0.000 0.861 503 R HN 0.472 nan 8.270 nan 0.000 0.440 504 E N 0.535 120.717 120.200 -0.031 0.000 2.085 504 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 504 E C 2.048 178.610 176.600 -0.064 0.000 0.994 504 E CA 1.398 57.772 56.400 -0.044 0.000 0.801 504 E CB -0.293 29.368 29.700 -0.065 0.000 0.743 504 E HN 0.407 nan 8.360 nan 0.000 0.453 505 L N 0.315 121.470 121.223 -0.114 0.000 2.027 505 L HA -0.120 4.217 4.340 -0.004 0.000 0.206 505 L C 2.603 179.422 176.870 -0.086 0.000 1.074 505 L CA 0.767 55.513 54.840 -0.156 0.000 0.745 505 L CB -0.415 41.505 42.059 -0.231 0.000 0.898 505 L HN 0.072 nan 8.230 nan 0.000 0.433 506 I N 0.134 120.653 120.570 -0.086 0.000 2.163 506 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 506 I C 1.517 177.698 176.117 0.106 0.000 1.085 506 I CA 1.365 62.647 61.300 -0.029 0.000 1.347 506 I CB -0.325 37.614 38.000 -0.102 0.000 1.044 506 I HN 0.283 nan 8.210 nan 0.000 0.408 507 D N -0.614 119.827 120.400 0.069 0.000 2.340 507 D HA -0.013 4.624 4.640 -0.004 0.000 0.220 507 D C 0.278 176.664 176.300 0.144 0.000 1.039 507 D CA 0.363 54.398 54.000 0.059 0.000 0.866 507 D CB -0.237 40.579 40.800 0.026 0.000 0.913 507 D HN 0.415 nan 8.370 nan 0.000 0.523 508 H N -0.613 118.418 119.070 -0.065 0.000 2.862 508 H HA -0.134 4.420 4.556 -0.004 0.000 0.290 508 H C 0.722 176.016 175.328 -0.057 0.000 1.211 508 H CA 0.276 56.286 56.048 -0.064 0.000 1.140 508 H CB -0.503 29.229 29.762 -0.050 0.000 1.341 508 H HN 0.102 nan 8.280 nan 0.000 0.392 509 K N -0.249 120.171 120.400 0.034 0.000 2.426 509 K HA 0.408 4.726 4.320 -0.004 0.000 0.193 509 K C 0.911 177.486 176.600 -0.043 0.000 1.028 509 K CA 0.850 57.136 56.287 -0.002 0.000 1.047 509 K CB 0.953 33.450 32.500 -0.005 0.000 0.821 509 K HN 0.392 nan 8.250 nan 0.000 0.513 510 A N 0.445 123.217 122.820 -0.081 0.000 2.572 510 A HA 0.409 4.727 4.320 -0.004 0.000 0.295 510 A C -0.342 177.131 177.584 -0.185 0.000 1.072 510 A CA -0.658 51.303 52.037 -0.126 0.000 0.691 510 A CB 1.225 20.145 19.000 -0.134 0.000 1.291 510 A HN -0.076 nan 8.150 nan 0.000 0.404 511 D N 0.000 120.268 120.400 -0.221 0.000 2.262 511 D HA 0.188 4.826 4.640 -0.004 0.000 0.212 511 D C 0.096 176.201 176.300 -0.325 0.000 0.964 511 D CA 1.262 55.086 54.000 -0.293 0.000 0.875 511 D CB 0.321 40.907 40.800 -0.358 0.000 0.996 511 D HN 0.444 nan 8.370 nan 0.000 0.497 512 L N 0.051 121.091 121.223 -0.305 0.000 2.434 512 L HA 0.599 4.937 4.340 -0.004 0.000 0.260 512 L C -0.988 175.746 176.870 -0.227 0.000 0.983 512 L CA -1.089 53.581 54.840 -0.284 0.000 0.820 512 L CB 2.481 44.338 42.059 -0.335 0.000 1.361 512 L HN -0.247 nan 8.230 nan 0.000 0.410 513 A N 2.210 124.912 122.820 -0.198 0.000 2.287 513 A HA 0.771 5.089 4.320 -0.004 0.000 0.317 513 A C -0.814 176.704 177.584 -0.110 0.000 1.220 513 A CA -0.471 51.466 52.037 -0.165 0.000 0.835 513 A CB 1.209 20.111 19.000 -0.162 0.000 1.180 513 A HN 0.376 nan 8.150 nan 0.000 0.500 514 V N 2.013 121.849 119.914 -0.130 0.000 2.349 514 V HA 0.788 4.906 4.120 -0.004 0.000 0.284 514 V C 0.245 176.279 176.094 -0.100 0.000 1.014 514 V CA 0.426 62.668 62.300 -0.097 0.000 0.826 514 V CB 0.451 32.169 31.823 -0.174 0.000 1.009 514 V HN 1.519 nan 8.190 nan 0.000 0.431 515 A N 6.361 129.180 122.820 -0.002 0.000 2.515 515 A HA 0.845 5.163 4.320 -0.004 0.000 0.292 515 A C -3.076 174.462 177.584 -0.077 0.000 1.065 515 A CA -0.951 51.046 52.037 -0.066 0.000 0.641 515 A CB 1.539 20.449 19.000 -0.151 0.000 1.306 515 A HN 0.432 nan 8.150 nan 0.000 0.441 516 P HA 0.308 nan 4.420 nan 0.000 0.226 516 P C -0.776 176.036 177.300 -0.814 0.000 1.783 516 P CA 0.177 62.522 63.100 -1.259 0.000 0.980 516 P CB -0.434 30.213 31.700 -1.756 0.000 1.967 517 L N 1.402 122.484 121.223 -0.234 0.000 2.255 517 L HA 0.579 4.916 4.340 -0.004 0.000 0.289 517 L C 0.098 177.081 176.870 0.189 0.000 1.046 517 L CA -0.850 54.077 54.840 0.144 0.000 0.816 517 L CB 0.669 42.904 42.059 0.294 0.000 1.197 517 L HN 0.120 nan 8.230 nan 0.000 0.427 518 A N 6.002 128.919 122.820 0.163 0.000 2.477 518 A HA 0.346 4.664 4.320 -0.004 0.000 0.246 518 A C 0.156 177.578 177.584 -0.271 0.000 1.078 518 A CA -0.196 51.877 52.037 0.060 0.000 0.770 518 A CB -0.321 18.692 19.000 0.022 0.000 1.011 518 A HN 0.747 nan 8.150 nan 0.000 0.494 519 I N 3.117 123.352 120.570 -0.559 0.000 2.421 519 I HA 0.225 4.392 4.170 -0.004 0.000 0.291 519 I C 0.894 176.719 176.117 -0.487 0.000 1.089 519 I CA 0.423 61.090 61.300 -1.055 0.000 1.354 519 I CB 0.321 37.840 38.000 -0.801 0.000 1.413 519 I HN 0.786 nan 8.210 nan 0.000 0.513 520 T N 1.908 116.262 114.554 -0.333 0.000 2.906 520 T HA 0.260 4.608 4.350 -0.004 0.000 0.295 520 T C 0.669 175.408 174.700 0.064 0.000 1.075 520 T CA -0.666 61.402 62.100 -0.054 0.000 1.005 520 T CB 1.392 70.288 68.868 0.047 0.000 1.136 520 T HN 0.480 nan 8.240 nan 0.000 0.498 521 Y N 2.572 122.873 120.300 0.003 0.000 2.081 521 Y HA -0.173 4.374 4.550 -0.004 0.000 0.280 521 Y C 2.376 178.336 175.900 0.100 0.000 1.163 521 Y CA 2.810 60.933 58.100 0.038 0.000 1.135 521 Y CB -0.833 37.642 38.460 0.025 0.000 0.970 521 Y HN 0.521 nan 8.280 nan 0.000 0.498 522 V N -0.744 119.232 119.914 0.103 0.000 2.407 522 V HA -0.208 3.910 4.120 -0.004 0.000 0.248 522 V C 2.218 178.439 176.094 0.212 0.000 1.055 522 V CA 2.093 64.455 62.300 0.104 0.000 1.049 522 V CB -0.833 31.159 31.823 0.283 0.000 0.662 522 V HN 0.359 nan 8.190 nan 0.000 0.455 523 R N 0.293 120.925 120.500 0.220 0.000 2.090 523 R HA -0.063 4.274 4.340 -0.004 0.000 0.228 523 R C 2.385 178.731 176.300 0.076 0.000 1.110 523 R CA 1.454 57.613 56.100 0.099 0.000 0.973 523 R CB -0.342 30.148 30.300 0.318 0.000 0.869 523 R HN 0.586 nan 8.270 nan 0.000 0.440 524 E N 1.353 121.646 120.200 0.154 0.000 2.204 524 E HA -0.153 4.195 4.350 -0.004 0.000 0.195 524 E C 1.119 177.704 176.600 -0.025 0.000 0.990 524 E CA 1.336 57.818 56.400 0.136 0.000 0.821 524 E CB 0.139 29.902 29.700 0.106 0.000 0.750 524 E HN 0.153 nan 8.360 nan 0.000 0.477 525 K N -0.748 119.587 120.400 -0.109 0.000 2.439 525 K HA -0.032 4.285 4.320 -0.004 0.000 0.197 525 K C 1.644 178.176 176.600 -0.112 0.000 1.041 525 K CA 1.068 57.279 56.287 -0.126 0.000 0.970 525 K CB 0.402 32.793 32.500 -0.183 0.000 0.773 525 K HN 0.216 nan 8.250 nan 0.000 0.479 526 V N -2.242 117.559 119.914 -0.188 0.000 3.473 526 V HA 0.286 4.403 4.120 -0.004 0.000 0.253 526 V C 0.571 176.490 176.094 -0.292 0.000 1.340 526 V CA -0.403 61.732 62.300 -0.276 0.000 1.103 526 V CB -0.253 31.250 31.823 -0.533 0.000 0.881 526 V HN 0.155 nan 8.190 nan 0.000 0.451 527 I N -2.389 118.002 120.570 -0.298 0.000 3.239 527 I HA 0.756 4.924 4.170 -0.004 0.000 0.314 527 I C -1.383 174.585 176.117 -0.249 0.000 1.126 527 I CA -0.831 60.282 61.300 -0.311 0.000 0.973 527 I CB 2.098 39.823 38.000 -0.458 0.000 1.252 527 I HN -0.165 nan 8.210 nan 0.000 0.463 528 D N 1.172 121.410 120.400 -0.270 0.000 2.217 528 D HA 0.577 5.214 4.640 -0.004 0.000 0.248 528 D C -1.372 174.745 176.300 -0.306 0.000 1.008 528 D CA 0.207 54.108 54.000 -0.165 0.000 0.914 528 D CB 2.033 42.779 40.800 -0.090 0.000 1.182 528 D HN 0.320 nan 8.370 nan 0.000 0.451 529 F N 0.194 120.127 119.950 -0.029 0.000 2.551 529 F HA 0.222 4.747 4.527 -0.004 0.000 0.316 529 F C 0.936 176.744 175.800 0.013 0.000 1.089 529 F CA -0.848 57.148 58.000 -0.007 0.000 0.915 529 F CB 1.614 40.608 39.000 -0.010 0.000 1.186 529 F HN 0.139 nan 8.300 nan 0.000 0.456 530 S N 2.357 118.198 115.700 0.234 0.000 2.596 530 S HA 0.286 4.754 4.470 -0.004 0.000 0.260 530 S C 0.048 174.748 174.600 0.167 0.000 1.336 530 S CA -1.007 57.300 58.200 0.178 0.000 0.993 530 S CB 0.502 63.818 63.200 0.193 0.000 0.923 530 S HN 0.430 nan 8.310 nan 0.000 0.567 531 K N 1.422 121.892 120.400 0.117 0.000 2.494 531 K HA 0.162 4.480 4.320 -0.004 0.000 0.273 531 K C -2.472 174.177 176.600 0.081 0.000 0.970 531 K CA -1.173 55.160 56.287 0.077 0.000 0.963 531 K CB -0.649 31.892 32.500 0.067 0.000 0.913 531 K HN 0.494 nan 8.250 nan 0.000 0.502 532 P HA 0.048 nan 4.420 nan 0.000 0.275 532 P C 0.119 177.427 177.300 0.013 0.000 1.227 532 P CA -0.086 62.958 63.100 -0.094 0.000 0.781 532 P CB 0.119 31.724 31.700 -0.159 0.000 0.906 533 F N 0.415 120.447 119.950 0.137 0.000 2.749 533 F HA 0.522 5.047 4.527 -0.003 0.000 0.300 533 F C 0.459 176.365 175.800 0.176 0.000 1.103 533 F CA -0.247 57.856 58.000 0.172 0.000 1.342 533 F CB 0.054 39.197 39.000 0.238 0.000 1.098 533 F HN 0.099 nan 8.300 nan 0.000 0.586 534 M N 0.524 120.064 119.600 -0.099 0.000 2.414 534 M HA 0.456 4.933 4.480 -0.004 0.000 0.287 534 M C -1.665 174.454 176.300 -0.301 0.000 1.181 534 M CA -0.193 55.049 55.300 -0.097 0.000 0.933 534 M CB 2.272 34.877 32.600 0.010 0.000 1.732 534 M HN -0.058 nan 8.290 nan 0.000 0.486 535 T N 5.060 119.465 114.554 -0.249 0.000 2.885 535 T HA 0.891 5.239 4.350 -0.004 0.000 0.285 535 T C -0.854 173.668 174.700 -0.298 0.000 1.019 535 T CA -0.653 61.278 62.100 -0.281 0.000 1.010 535 T CB 1.462 70.221 68.868 -0.182 0.000 1.022 535 T HN 0.684 nan 8.240 nan 0.000 0.466 536 L N -0.590 120.438 121.223 -0.326 0.000 2.947 536 L HA 1.038 5.376 4.340 -0.004 0.000 0.272 536 L C -0.657 176.055 176.870 -0.263 0.000 1.071 536 L CA -1.131 53.533 54.840 -0.293 0.000 0.987 536 L CB 1.202 43.024 42.059 -0.395 0.000 1.577 536 L HN 0.866 nan 8.230 nan 0.000 0.373 537 G N -0.267 108.396 108.800 -0.229 0.000 2.632 537 G HA2 0.587 4.545 3.960 -0.004 0.000 0.292 537 G HA3 0.587 4.545 3.960 -0.004 0.000 0.292 537 G C -1.564 173.199 174.900 -0.228 0.000 1.465 537 G CA -0.902 44.051 45.100 -0.246 0.000 0.824 537 G HN 0.697 nan 8.290 nan 0.000 0.509 538 I N 1.313 121.699 120.570 -0.307 0.000 2.648 538 I HA 0.375 4.542 4.170 -0.004 0.000 0.284 538 I C 0.879 176.876 176.117 -0.200 0.000 1.153 538 I CA 0.659 61.797 61.300 -0.269 0.000 1.426 538 I CB 1.336 39.089 38.000 -0.411 0.000 1.381 538 I HN 0.450 nan 8.210 nan 0.000 0.571 539 S N 5.781 121.409 115.700 -0.119 0.000 2.880 539 S HA 0.686 5.154 4.470 -0.004 0.000 0.308 539 S C -0.936 173.637 174.600 -0.045 0.000 1.195 539 S CA -0.667 57.489 58.200 -0.073 0.000 0.866 539 S CB 1.155 64.330 63.200 -0.042 0.000 1.254 539 S HN 0.385 nan 8.310 nan 0.000 0.571 540 I N 2.196 122.758 120.570 -0.013 0.000 2.406 540 I HA 0.471 4.639 4.170 -0.004 0.000 0.290 540 I C -1.152 175.012 176.117 0.079 0.000 0.999 540 I CA -0.683 60.618 61.300 0.002 0.000 1.124 540 I CB 1.806 39.787 38.000 -0.032 0.000 1.289 540 I HN 0.411 nan 8.210 nan 0.000 0.441 541 L N 8.180 129.488 121.223 0.143 0.000 2.272 541 L HA 0.540 4.878 4.340 -0.004 0.000 0.289 541 L C -1.322 175.737 176.870 0.314 0.000 1.032 541 L CA 0.132 55.107 54.840 0.226 0.000 0.810 541 L CB 0.660 42.898 42.059 0.298 0.000 1.205 541 L HN 0.484 nan 8.230 nan 0.000 0.422 542 Y N 3.951 124.308 120.300 0.096 0.000 2.829 542 Y HA 0.583 5.130 4.550 -0.004 0.000 0.322 542 Y C -0.797 175.148 175.900 0.074 0.000 1.357 542 Y CA -1.409 56.742 58.100 0.085 0.000 1.081 542 Y CB 1.266 39.755 38.460 0.049 0.000 1.339 542 Y HN 0.735 nan 8.280 nan 0.000 0.469 543 R N 2.139 122.302 120.500 -0.562 0.000 2.560 543 R HA 0.484 4.822 4.340 -0.004 0.000 0.270 543 R C -0.753 175.376 176.300 -0.285 0.000 1.074 543 R CA -0.810 55.043 56.100 -0.413 0.000 1.140 543 R CB 1.011 31.005 30.300 -0.510 0.000 1.073 543 R HN 0.513 nan 8.270 nan 0.000 0.527 668 I N 1.821 122.440 120.570 0.083 0.000 2.587 668 I HA 0.072 4.240 4.170 -0.004 0.000 0.284 668 I C 0.742 176.881 176.117 0.038 0.000 1.134 668 I CA 0.810 62.132 61.300 0.037 0.000 1.410 668 I CB 0.821 38.820 38.000 -0.001 0.000 1.392 668 I HN 0.091 nan 8.210 nan 0.000 0.545 669 D N 3.262 123.664 120.400 0.003 0.000 2.514 669 D HA 0.083 4.721 4.640 -0.004 0.000 0.225 669 D C 0.096 176.393 176.300 -0.005 0.000 1.159 669 D CA 0.309 54.315 54.000 0.010 0.000 0.823 669 D CB 0.815 41.621 40.800 0.010 0.000 1.097 669 D HN 0.614 nan 8.370 nan 0.000 0.519 670 S N -1.810 113.873 115.700 -0.029 0.000 2.611 670 S HA 0.623 5.091 4.470 -0.004 0.000 0.268 670 S C 0.964 175.530 174.600 -0.058 0.000 1.156 670 S CA -0.241 57.944 58.200 -0.025 0.000 0.817 670 S CB 0.977 64.170 63.200 -0.012 0.000 1.122 670 S HN -0.085 nan 8.310 nan 0.000 0.466 671 A N 0.716 123.528 122.820 -0.014 0.000 1.940 671 A HA -0.087 4.230 4.320 -0.004 0.000 0.219 671 A C 1.652 179.197 177.584 -0.066 0.000 1.176 671 A CA 2.413 54.438 52.037 -0.020 0.000 0.631 671 A CB -1.451 17.675 19.000 0.210 0.000 0.814 671 A HN 0.973 nan 8.150 nan 0.000 0.446 672 D N -0.354 120.029 120.400 -0.029 0.000 2.178 672 D HA -0.145 4.492 4.640 -0.004 0.000 0.201 672 D C 1.216 177.464 176.300 -0.086 0.000 0.980 672 D CA 1.371 55.337 54.000 -0.057 0.000 0.842 672 D CB -0.129 40.642 40.800 -0.049 0.000 0.948 672 D HN 0.363 nan 8.370 nan 0.000 0.472 673 D N -0.369 119.976 120.400 -0.091 0.000 2.144 673 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 673 D C 2.138 178.344 176.300 -0.156 0.000 0.984 673 D CA 0.574 54.515 54.000 -0.098 0.000 0.834 673 D CB -0.119 40.633 40.800 -0.080 0.000 0.955 673 D HN 0.344 nan 8.370 nan 0.000 0.465 674 L N 0.361 121.430 121.223 -0.257 0.000 2.095 674 L HA -0.036 4.302 4.340 -0.004 0.000 0.204 674 L C 2.504 179.149 176.870 -0.374 0.000 1.080 674 L CA 0.886 55.477 54.840 -0.414 0.000 0.759 674 L CB -0.362 41.242 42.059 -0.758 0.000 0.914 674 L HN -0.043 nan 8.230 nan 0.000 0.439 675 A N 1.138 123.770 122.820 -0.314 0.000 1.972 675 A HA -0.215 4.102 4.320 -0.004 0.000 0.219 675 A C 2.096 179.646 177.584 -0.057 0.000 1.169 675 A CA 1.839 53.783 52.037 -0.154 0.000 0.635 675 A CB -0.455 18.506 19.000 -0.065 0.000 0.810 675 A HN 0.543 nan 8.150 nan 0.000 0.446 676 K N -0.430 119.931 120.400 -0.065 0.000 2.458 676 K HA 0.106 4.424 4.320 -0.004 0.000 0.194 676 K C 0.118 176.707 176.600 -0.017 0.000 1.024 676 K CA 0.287 56.558 56.287 -0.028 0.000 1.108 676 K CB -0.094 32.389 32.500 -0.029 0.000 0.846 676 K HN 0.645 nan 8.250 nan 0.000 0.518 677 Q N -0.748 119.035 119.800 -0.029 0.000 2.615 677 Q HA 0.319 4.657 4.340 -0.004 0.000 0.298 677 Q C 0.128 176.130 176.000 0.004 0.000 1.023 677 Q CA -0.771 55.028 55.803 -0.006 0.000 0.768 677 Q CB 1.476 30.204 28.738 -0.016 0.000 1.500 677 Q HN 0.044 nan 8.270 nan 0.000 0.441 678 T N -4.268 110.313 114.554 0.045 0.000 3.041 678 T HA 0.221 4.569 4.350 -0.004 0.000 0.276 678 T C 1.101 175.872 174.700 0.118 0.000 0.948 678 T CA 0.184 62.348 62.100 0.107 0.000 0.885 678 T CB 0.040 69.027 68.868 0.198 0.000 1.175 678 T HN 0.596 nan 8.240 nan 0.000 0.529 679 K N 1.477 121.924 120.400 0.079 0.000 2.002 679 K HA 0.106 4.423 4.320 -0.004 0.000 0.209 679 K C 0.358 177.021 176.600 0.104 0.000 1.048 679 K CA 0.884 57.223 56.287 0.087 0.000 0.930 679 K CB -0.343 32.199 32.500 0.069 0.000 0.714 679 K HN 0.456 nan 8.250 nan 0.000 0.438 680 I N 2.881 123.499 120.570 0.080 0.000 2.436 680 I HA 0.015 4.182 4.170 -0.004 0.000 0.289 680 I C 0.080 176.248 176.117 0.086 0.000 1.083 680 I CA -0.099 61.253 61.300 0.088 0.000 1.372 680 I CB 0.977 38.973 38.000 -0.007 0.000 1.408 680 I HN 0.219 nan 8.210 nan 0.000 0.516 681 E N 6.150 126.450 120.200 0.165 0.000 2.371 681 E HA 0.395 4.743 4.350 -0.004 0.000 0.257 681 E C -1.301 175.291 176.600 -0.013 0.000 1.134 681 E CA -0.318 56.191 56.400 0.182 0.000 0.919 681 E CB 1.172 31.097 29.700 0.375 0.000 1.025 681 E HN 0.525 nan 8.360 nan 0.000 0.438 682 Y N -2.331 117.882 120.300 -0.144 0.000 2.624 682 Y HA 0.714 5.261 4.550 -0.004 0.000 0.334 682 Y C -0.263 175.552 175.900 -0.142 0.000 1.155 682 Y CA -0.899 56.895 58.100 -0.510 0.000 1.046 682 Y CB 1.310 39.496 38.460 -0.457 0.000 1.316 682 Y HN 0.611 nan 8.280 nan 0.000 0.457 683 G N 0.073 108.873 108.800 -0.001 0.000 2.570 683 G HA2 0.844 4.802 3.960 -0.004 0.000 0.310 683 G HA3 0.844 4.802 3.960 -0.004 0.000 0.310 683 G C -1.926 173.149 174.900 0.293 0.000 1.266 683 G CA -0.389 44.865 45.100 0.257 0.000 0.825 683 G HN 1.561 nan 8.290 nan 0.000 0.483 684 A N -1.618 121.423 122.820 0.368 0.000 2.581 684 A HA 0.733 5.050 4.320 -0.004 0.000 0.290 684 A C -0.919 176.905 177.584 0.400 0.000 1.119 684 A CA -0.363 51.796 52.037 0.204 0.000 0.670 684 A CB 0.891 19.930 19.000 0.064 0.000 1.280 684 A HN 1.623 nan 8.150 nan 0.000 0.425 685 V N 1.611 121.717 119.914 0.319 0.000 2.529 685 V HA 0.123 4.241 4.120 -0.004 0.000 0.292 685 V C 0.844 177.061 176.094 0.205 0.000 1.028 685 V CA 0.353 62.826 62.300 0.290 0.000 1.074 685 V CB 0.618 32.572 31.823 0.217 0.000 0.958 685 V HN 0.913 nan 8.190 nan 0.000 0.481 686 E N 4.460 124.776 120.200 0.193 0.000 2.417 686 E HA -0.012 4.336 4.350 -0.004 0.000 0.261 686 E C 0.325 177.011 176.600 0.143 0.000 1.000 686 E CA 0.206 56.708 56.400 0.170 0.000 0.919 686 E CB 0.133 29.919 29.700 0.144 0.000 0.955 686 E HN 0.771 nan 8.360 nan 0.000 0.455 687 D N 1.641 122.124 120.400 0.138 0.000 3.028 687 D HA -0.146 4.492 4.640 -0.004 0.000 0.207 687 D C 0.191 176.546 176.300 0.092 0.000 1.100 687 D CA 1.254 55.315 54.000 0.102 0.000 0.995 687 D CB -1.476 39.380 40.800 0.093 0.000 1.108 687 D HN 0.541 nan 8.370 nan 0.000 0.421 688 G N -0.594 108.258 108.800 0.087 0.000 2.557 688 G HA2 0.528 4.486 3.960 -0.004 0.000 0.292 688 G HA3 0.528 4.486 3.960 -0.004 0.000 0.292 688 G C 1.286 176.214 174.900 0.046 0.000 1.237 688 G CA 0.232 45.359 45.100 0.045 0.000 0.978 688 G HN 0.189 nan 8.290 nan 0.000 0.498 689 A N -0.949 121.882 122.820 0.018 0.000 1.972 689 A HA -0.018 4.299 4.320 -0.004 0.000 0.219 689 A C 2.424 180.032 177.584 0.039 0.000 1.169 689 A CA 2.463 54.517 52.037 0.028 0.000 0.635 689 A CB -0.847 18.152 19.000 -0.001 0.000 0.810 689 A HN 0.567 nan 8.150 nan 0.000 0.446 690 T N -0.509 114.065 114.554 0.034 0.000 2.701 690 T HA -0.138 4.209 4.350 -0.004 0.000 0.263 690 T C 1.968 176.826 174.700 0.263 0.000 1.040 690 T CA 1.515 63.668 62.100 0.088 0.000 1.147 690 T CB -0.266 68.625 68.868 0.039 0.000 0.865 690 T HN 0.460 nan 8.240 nan 0.000 0.426 691 M N 0.900 120.624 119.600 0.207 0.000 2.117 691 M HA -0.151 4.327 4.480 -0.004 0.000 0.262 691 M C 2.176 178.511 176.300 0.059 0.000 1.065 691 M CA 1.565 57.002 55.300 0.229 0.000 1.114 691 M CB -0.532 32.186 32.600 0.196 0.000 1.361 691 M HN 0.231 nan 8.290 nan 0.000 0.408 692 T N 0.429 114.992 114.554 0.016 0.000 2.821 692 T HA -0.164 4.184 4.350 -0.004 0.000 0.267 692 T C 1.292 175.925 174.700 -0.110 0.000 1.046 692 T CA 1.452 63.499 62.100 -0.088 0.000 1.139 692 T CB -0.532 68.326 68.868 -0.016 0.000 0.871 692 T HN 0.488 nan 8.240 nan 0.000 0.454 693 F N 1.475 121.325 119.950 -0.166 0.000 2.065 693 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 693 F C 1.701 177.304 175.800 -0.328 0.000 1.112 693 F CA 1.360 59.197 58.000 -0.271 0.000 1.212 693 F CB -0.614 38.161 39.000 -0.375 0.000 0.975 693 F HN 0.109 nan 8.300 nan 0.000 0.476 694 F N 0.911 120.731 119.950 -0.215 0.000 2.171 694 F HA -0.142 4.382 4.527 -0.004 0.000 0.300 694 F C 2.555 178.030 175.800 -0.542 0.000 1.090 694 F CA 1.908 59.751 58.000 -0.262 0.000 1.293 694 F CB -0.848 38.226 39.000 0.123 0.000 1.013 694 F HN -0.040 nan 8.300 nan 0.000 0.486 695 K N 0.386 120.304 120.400 -0.803 0.000 2.147 695 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 695 K C 1.668 177.841 176.600 -0.711 0.000 1.049 695 K CA 1.211 56.582 56.287 -1.527 0.000 0.936 695 K CB 0.085 31.729 32.500 -1.427 0.000 0.722 695 K HN 0.040 nan 8.250 nan 0.000 0.446 696 K N 0.376 120.487 120.400 -0.483 0.000 2.352 696 K HA 0.072 4.390 4.320 -0.004 0.000 0.194 696 K C 0.647 177.060 176.600 -0.310 0.000 1.038 696 K CA 0.065 56.160 56.287 -0.320 0.000 1.023 696 K CB 0.555 32.907 32.500 -0.247 0.000 0.840 696 K HN -0.011 nan 8.250 nan 0.000 0.519 697 S N 1.308 116.755 115.700 -0.421 0.000 2.549 697 S HA 0.080 4.548 4.470 -0.004 0.000 0.283 697 S C 0.787 175.293 174.600 -0.156 0.000 1.320 697 S CA -0.018 57.955 58.200 -0.378 0.000 1.058 697 S CB 0.677 63.547 63.200 -0.550 0.000 0.882 697 S HN 0.125 nan 8.310 nan 0.000 0.498 698 K N 3.143 123.471 120.400 -0.120 0.000 2.353 698 K HA 0.232 4.550 4.320 -0.004 0.000 0.195 698 K C -0.036 176.532 176.600 -0.053 0.000 1.031 698 K CA -0.167 56.083 56.287 -0.063 0.000 1.079 698 K CB 0.175 32.639 32.500 -0.061 0.000 0.857 698 K HN 0.518 nan 8.250 nan 0.000 0.535 699 I N 1.775 122.305 120.570 -0.067 0.000 2.668 699 I HA -0.100 4.067 4.170 -0.004 0.000 0.285 699 I C 1.855 177.899 176.117 -0.123 0.000 1.168 699 I CA 0.569 61.799 61.300 -0.117 0.000 1.424 699 I CB 0.949 38.837 38.000 -0.185 0.000 1.377 699 I HN 0.099 nan 8.210 nan 0.000 0.560 700 S N 4.643 120.270 115.700 -0.122 0.000 2.359 700 S HA -0.211 4.257 4.470 -0.004 0.000 0.223 700 S C 1.841 176.400 174.600 -0.069 0.000 1.039 700 S CA 2.501 60.658 58.200 -0.073 0.000 1.042 700 S CB 0.022 63.181 63.200 -0.069 0.000 0.915 700 S HN 0.822 nan 8.310 nan 0.000 0.439 701 T N 0.739 115.177 114.554 -0.194 0.000 2.720 701 T HA -0.084 4.264 4.350 -0.004 0.000 0.268 701 T C 1.502 176.252 174.700 0.083 0.000 1.037 701 T CA 1.729 63.743 62.100 -0.143 0.000 1.144 701 T CB -0.484 68.203 68.868 -0.302 0.000 0.864 701 T HN 0.531 nan 8.240 nan 0.000 0.444 702 Y N 1.376 121.767 120.300 0.152 0.000 2.263 702 Y HA 0.056 4.604 4.550 -0.003 0.000 0.292 702 Y C 2.373 178.468 175.900 0.325 0.000 1.130 702 Y CA -0.165 58.112 58.100 0.294 0.000 1.179 702 Y CB -1.113 37.378 38.460 0.052 0.000 0.998 702 Y HN 0.243 nan 8.280 nan 0.000 0.532 703 D N 0.505 121.084 120.400 0.300 0.000 2.123 703 D HA -0.196 4.442 4.640 -0.004 0.000 0.196 703 D C 2.150 178.631 176.300 0.302 0.000 0.992 703 D CA 1.537 55.703 54.000 0.278 0.000 0.833 703 D CB -0.056 40.832 40.800 0.147 0.000 0.954 703 D HN 0.238 nan 8.370 nan 0.000 0.455 704 K N -0.690 119.846 120.400 0.228 0.000 2.057 704 K HA -0.106 4.212 4.320 -0.004 0.000 0.206 704 K C 2.265 179.029 176.600 0.274 0.000 1.050 704 K CA 1.066 57.472 56.287 0.198 0.000 0.935 704 K CB -0.081 32.497 32.500 0.130 0.000 0.715 704 K HN 0.206 nan 8.250 nan 0.000 0.439 705 M N -0.387 119.419 119.600 0.343 0.000 2.159 705 M HA -0.196 4.282 4.480 -0.004 0.000 0.263 705 M C 2.064 178.608 176.300 0.407 0.000 1.063 705 M CA 1.510 57.049 55.300 0.398 0.000 1.110 705 M CB -0.451 32.323 32.600 0.289 0.000 1.374 705 M HN 0.419 nan 8.290 nan 0.000 0.411 706 W N 1.348 122.793 121.300 0.243 0.000 2.358 706 W HA -0.207 4.451 4.660 -0.004 0.000 0.303 706 W C 2.196 178.797 176.519 0.137 0.000 1.208 706 W CA 1.518 58.972 57.345 0.182 0.000 1.274 706 W CB -0.126 29.457 29.460 0.206 0.000 1.138 706 W HN 0.235 nan 8.180 nan 0.000 0.515 707 A N 0.657 123.465 122.820 -0.020 0.000 1.883 707 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 707 A C 1.858 179.336 177.584 -0.178 0.000 1.186 707 A CA 1.781 53.717 52.037 -0.168 0.000 0.624 707 A CB -1.626 17.378 19.000 0.006 0.000 0.822 707 A HN 0.473 nan 8.150 nan 0.000 0.444 708 F N 0.155 120.011 119.950 -0.156 0.000 2.069 708 F HA -0.201 4.324 4.527 -0.004 0.000 0.298 708 F C 2.369 177.985 175.800 -0.308 0.000 1.113 708 F CA 2.319 60.200 58.000 -0.199 0.000 1.214 708 F CB -0.277 38.627 39.000 -0.159 0.000 0.978 708 F HN 0.161 nan 8.300 nan 0.000 0.474 709 M N 0.021 119.560 119.600 -0.101 0.000 2.132 709 M HA -0.176 4.302 4.480 -0.004 0.000 0.263 709 M C 2.438 178.483 176.300 -0.423 0.000 1.065 709 M CA 1.913 57.091 55.300 -0.203 0.000 1.122 709 M CB -0.587 32.025 32.600 0.020 0.000 1.365 709 M HN 0.383 nan 8.290 nan 0.000 0.411 710 S N 0.035 115.270 115.700 -0.775 0.000 2.383 710 S HA -0.110 4.358 4.470 -0.004 0.000 0.227 710 S C 1.932 176.243 174.600 -0.481 0.000 1.026 710 S CA 1.377 59.064 58.200 -0.855 0.000 0.981 710 S CB -0.858 61.443 63.200 -1.498 0.000 0.818 710 S HN 0.560 nan 8.310 nan 0.000 0.472 711 S N 1.657 117.086 115.700 -0.452 0.000 2.453 711 S HA 0.089 4.557 4.470 -0.004 0.000 0.231 711 S C 1.542 175.946 174.600 -0.326 0.000 1.005 711 S CA 0.187 58.188 58.200 -0.331 0.000 0.949 711 S CB -0.367 62.655 63.200 -0.296 0.000 0.774 711 S HN 0.562 nan 8.310 nan 0.000 0.510 712 R N 0.488 120.742 120.500 -0.409 0.000 2.633 712 R HA 0.375 4.712 4.340 -0.004 0.000 0.348 712 R C 1.808 177.970 176.300 -0.230 0.000 1.100 712 R CA -0.263 55.619 56.100 -0.364 0.000 1.068 712 R CB 0.014 29.964 30.300 -0.583 0.000 1.351 712 R HN 0.400 nan 8.270 nan 0.000 0.575 713 R N 1.065 121.448 120.500 -0.195 0.000 2.134 713 R HA -0.245 4.093 4.340 -0.004 0.000 0.248 713 R C 1.271 177.539 176.300 -0.052 0.000 1.143 713 R CA 1.795 57.832 56.100 -0.104 0.000 0.957 713 R CB 0.141 30.387 30.300 -0.091 0.000 0.867 713 R HN 0.210 nan 8.270 nan 0.000 0.441 714 Q N -0.438 119.323 119.800 -0.066 0.000 2.297 714 Q HA -0.061 4.277 4.340 -0.004 0.000 0.204 714 Q C 1.953 177.930 176.000 -0.038 0.000 0.962 714 Q CA 1.730 57.509 55.803 -0.041 0.000 0.879 714 Q CB 0.397 29.108 28.738 -0.046 0.000 0.947 714 Q HN 0.550 nan 8.270 nan 0.000 0.462 715 S N -1.124 114.544 115.700 -0.054 0.000 2.524 715 S HA 0.036 4.503 4.470 -0.004 0.000 0.222 715 S C 1.636 176.233 174.600 -0.004 0.000 1.040 715 S CA 0.375 58.549 58.200 -0.043 0.000 0.915 715 S CB 0.126 63.291 63.200 -0.059 0.000 0.831 715 S HN 0.170 nan 8.310 nan 0.000 0.492 716 V N -1.081 118.850 119.914 0.029 0.000 3.604 716 V HA 0.536 4.654 4.120 -0.004 0.000 0.277 716 V C 0.169 176.416 176.094 0.255 0.000 1.399 716 V CA -0.377 62.039 62.300 0.194 0.000 1.034 716 V CB -0.364 31.582 31.823 0.206 0.000 0.824 716 V HN 0.353 nan 8.190 nan 0.000 0.439 717 L N 2.475 123.787 121.223 0.148 0.000 2.325 717 L HA 0.735 5.072 4.340 -0.004 0.000 0.279 717 L C -0.056 176.908 176.870 0.157 0.000 1.054 717 L CA -0.697 54.261 54.840 0.196 0.000 0.804 717 L CB 1.715 43.867 42.059 0.155 0.000 1.200 717 L HN 0.272 nan 8.230 nan 0.000 0.436 718 V N -0.065 119.973 119.914 0.206 0.000 3.158 718 V HA 0.468 4.585 4.120 -0.004 0.000 0.315 718 V C 0.301 176.479 176.094 0.140 0.000 1.148 718 V CA -0.863 61.512 62.300 0.124 0.000 1.042 718 V CB 1.966 33.823 31.823 0.057 0.000 1.101 718 V HN 0.726 nan 8.190 nan 0.000 0.448 719 K N 0.810 121.267 120.400 0.096 0.000 2.379 719 K HA 0.325 4.643 4.320 -0.004 0.000 0.194 719 K C 0.369 177.045 176.600 0.127 0.000 1.031 719 K CA 0.917 57.268 56.287 0.106 0.000 1.037 719 K CB 0.430 32.975 32.500 0.076 0.000 0.824 719 K HN 0.955 nan 8.250 nan 0.000 0.516 720 S N -1.223 114.556 115.700 0.130 0.000 2.587 720 S HA 0.252 4.720 4.470 -0.004 0.000 0.269 720 S C 0.048 174.752 174.600 0.174 0.000 1.154 720 S CA -0.985 57.305 58.200 0.149 0.000 0.824 720 S CB 1.047 64.314 63.200 0.111 0.000 1.118 720 S HN -0.148 nan 8.310 nan 0.000 0.462 721 N N 1.303 120.139 118.700 0.227 0.000 2.149 721 N HA -0.140 4.598 4.740 -0.004 0.000 0.188 721 N C 1.522 177.097 175.510 0.109 0.000 1.019 721 N CA 1.764 54.996 53.050 0.304 0.000 0.857 721 N CB -0.450 38.218 38.487 0.302 0.000 0.997 721 N HN 0.865 nan 8.380 nan 0.000 0.426 722 E N 1.046 121.295 120.200 0.083 0.000 2.051 722 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 722 E C 1.771 178.341 176.600 -0.050 0.000 0.991 722 E CA 1.082 57.504 56.400 0.037 0.000 0.799 722 E CB -0.024 29.709 29.700 0.055 0.000 0.748 722 E HN 0.403 nan 8.360 nan 0.000 0.449 723 E N -0.545 119.612 120.200 -0.072 0.000 2.077 723 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 723 E C 2.011 178.424 176.600 -0.312 0.000 0.989 723 E CA 1.243 57.560 56.400 -0.138 0.000 0.800 723 E CB -0.324 29.324 29.700 -0.087 0.000 0.746 723 E HN 0.365 nan 8.360 nan 0.000 0.452 724 G N 1.202 109.662 108.800 -0.566 0.000 2.421 724 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.216 724 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.216 724 G C 1.585 176.058 174.900 -0.711 0.000 1.171 724 G CA 0.972 45.300 45.100 -1.287 0.000 0.775 724 G HN 0.266 nan 8.290 nan 0.000 0.543 725 I N 0.368 120.716 120.570 -0.370 0.000 2.208 725 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 725 I C 2.929 179.016 176.117 -0.050 0.000 1.097 725 I CA 0.956 62.219 61.300 -0.062 0.000 1.363 725 I CB -0.130 37.898 38.000 0.046 0.000 1.051 725 I HN 0.103 nan 8.210 nan 0.000 0.413 726 Q N 0.269 120.012 119.800 -0.095 0.000 2.167 726 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 726 Q C 2.257 178.199 176.000 -0.096 0.000 0.970 726 Q CA 1.198 56.957 55.803 -0.072 0.000 0.855 726 Q CB -0.385 28.310 28.738 -0.072 0.000 0.911 726 Q HN 0.345 nan 8.270 nan 0.000 0.438 727 R N 0.447 120.833 120.500 -0.190 0.000 2.073 727 R HA -0.090 4.248 4.340 -0.004 0.000 0.234 727 R C 2.176 178.457 176.300 -0.032 0.000 1.134 727 R CA 1.203 57.139 56.100 -0.274 0.000 0.952 727 R CB -0.664 29.185 30.300 -0.751 0.000 0.850 727 R HN 0.082 nan 8.270 nan 0.000 0.433 728 V N 0.721 120.712 119.914 0.127 0.000 2.392 728 V HA -0.230 3.888 4.120 -0.004 0.000 0.249 728 V C 2.212 178.380 176.094 0.123 0.000 1.059 728 V CA 1.831 64.285 62.300 0.256 0.000 1.051 728 V CB -0.463 31.529 31.823 0.282 0.000 0.658 728 V HN 0.305 nan 8.190 nan 0.000 0.455 729 L N 0.393 121.650 121.223 0.057 0.000 2.313 729 L HA -0.054 4.284 4.340 -0.004 0.000 0.214 729 L C 2.190 179.069 176.870 0.015 0.000 1.119 729 L CA 1.739 56.594 54.840 0.025 0.000 0.809 729 L CB -0.486 41.580 42.059 0.012 0.000 0.933 729 L HN 0.602 nan 8.230 nan 0.000 0.449 730 T N -5.368 109.192 114.554 0.011 0.000 3.043 730 T HA 0.237 4.585 4.350 -0.004 0.000 0.272 730 T C 0.419 175.127 174.700 0.014 0.000 0.990 730 T CA 0.188 62.288 62.100 0.001 0.000 0.897 730 T CB 0.316 69.172 68.868 -0.020 0.000 1.111 730 T HN 0.244 nan 8.240 nan 0.000 0.529 731 S N -0.165 115.563 115.700 0.047 0.000 2.672 731 S HA 0.516 4.984 4.470 -0.004 0.000 0.271 731 S C -1.933 172.765 174.600 0.162 0.000 1.171 731 S CA -0.808 57.440 58.200 0.080 0.000 0.817 731 S CB 1.238 64.470 63.200 0.053 0.000 1.150 731 S HN -0.043 nan 8.310 nan 0.000 0.478 732 D N 1.041 121.555 120.400 0.190 0.000 2.483 732 D HA 0.424 5.062 4.640 -0.004 0.000 0.220 732 D C -1.360 175.169 176.300 0.382 0.000 1.173 732 D CA 0.314 54.476 54.000 0.270 0.000 0.964 732 D CB -0.654 40.270 40.800 0.207 0.000 1.046 732 D HN 0.502 nan 8.370 nan 0.000 0.517 733 Y N 1.231 121.710 120.300 0.298 0.000 2.479 733 Y HA 0.543 5.091 4.550 -0.003 0.000 0.338 733 Y C -1.601 174.502 175.900 0.339 0.000 1.055 733 Y CA -1.014 57.236 58.100 0.250 0.000 1.023 733 Y CB 1.492 40.057 38.460 0.175 0.000 1.287 733 Y HN 0.236 nan 8.280 nan 0.000 0.447 734 A N 5.405 128.113 122.820 -0.186 0.000 2.330 734 A HA 0.670 4.988 4.320 -0.004 0.000 0.327 734 A C -2.148 175.299 177.584 -0.229 0.000 1.155 734 A CA -0.468 51.496 52.037 -0.122 0.000 0.803 734 A CB 0.549 19.297 19.000 -0.420 0.000 1.208 734 A HN 0.603 nan 8.150 nan 0.000 0.477 735 F N 3.771 123.676 119.950 -0.076 0.000 2.411 735 F HA 0.490 5.015 4.527 -0.003 0.000 0.352 735 F C -0.564 175.259 175.800 0.038 0.000 1.123 735 F CA -1.582 56.433 58.000 0.024 0.000 1.044 735 F CB 1.163 40.317 39.000 0.258 0.000 1.135 735 F HN 0.345 nan 8.300 nan 0.000 0.461 736 L N 8.276 129.297 121.223 -0.338 0.000 2.278 736 L HA 0.383 4.721 4.340 -0.004 0.000 0.287 736 L C -0.101 176.410 176.870 -0.599 0.000 1.072 736 L CA 0.048 54.698 54.840 -0.316 0.000 0.819 736 L CB 0.261 42.235 42.059 -0.143 0.000 1.176 736 L HN 0.855 nan 8.230 nan 0.000 0.435 737 M N 1.613 120.995 119.600 -0.364 0.000 2.880 737 M HA 0.529 5.007 4.480 -0.004 0.000 0.269 737 M C -1.171 175.069 176.300 -0.100 0.000 1.248 737 M CA -0.928 54.188 55.300 -0.307 0.000 0.821 737 M CB 2.411 34.835 32.600 -0.292 0.000 1.650 737 M HN 0.252 nan 8.290 nan 0.000 0.479 738 E N 1.287 121.473 120.200 -0.023 0.000 2.338 738 E HA 0.186 4.534 4.350 -0.004 0.000 0.272 738 E C 0.696 177.335 176.600 0.065 0.000 1.029 738 E CA 0.182 56.585 56.400 0.004 0.000 0.872 738 E CB 1.341 31.076 29.700 0.059 0.000 1.015 738 E HN 0.790 nan 8.360 nan 0.000 0.417 739 S N 1.709 117.415 115.700 0.010 0.000 2.400 739 S HA -0.222 4.246 4.470 -0.004 0.000 0.232 739 S C 1.875 176.550 174.600 0.126 0.000 1.025 739 S CA 1.739 59.964 58.200 0.041 0.000 0.993 739 S CB -0.637 62.547 63.200 -0.027 0.000 0.808 739 S HN 0.679 nan 8.310 nan 0.000 0.478 740 T N -0.102 114.544 114.554 0.154 0.000 2.777 740 T HA -0.092 4.256 4.350 -0.004 0.000 0.266 740 T C 1.905 176.953 174.700 0.579 0.000 1.040 740 T CA 1.781 64.061 62.100 0.300 0.000 1.141 740 T CB -1.393 67.669 68.868 0.324 0.000 0.868 740 T HN 0.456 nan 8.240 nan 0.000 0.444 741 T N 2.226 117.068 114.554 0.480 0.000 2.812 741 T HA 0.163 4.510 4.350 -0.004 0.000 0.264 741 T C 1.988 176.926 174.700 0.397 0.000 1.042 741 T CA 0.933 63.304 62.100 0.453 0.000 1.140 741 T CB -0.470 68.622 68.868 0.373 0.000 0.870 741 T HN 0.356 nan 8.240 nan 0.000 0.445 742 I N 1.265 122.015 120.570 0.300 0.000 2.151 742 I HA -0.254 3.914 4.170 -0.004 0.000 0.243 742 I C 2.779 179.049 176.117 0.256 0.000 1.080 742 I CA 1.639 63.085 61.300 0.244 0.000 1.339 742 I CB -0.418 37.684 38.000 0.169 0.000 1.039 742 I HN 0.364 nan 8.210 nan 0.000 0.409 743 E N 0.850 121.234 120.200 0.306 0.000 2.085 743 E HA -0.285 4.063 4.350 -0.004 0.000 0.194 743 E C 2.223 179.062 176.600 0.398 0.000 0.994 743 E CA 1.413 58.006 56.400 0.322 0.000 0.801 743 E CB -0.160 29.731 29.700 0.318 0.000 0.743 743 E HN 0.433 nan 8.360 nan 0.000 0.453 744 F N 0.753 120.898 119.950 0.325 0.000 2.134 744 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 744 F C 2.006 177.829 175.800 0.038 0.000 1.097 744 F CA 1.294 59.311 58.000 0.029 0.000 1.264 744 F CB -0.324 38.502 39.000 -0.291 0.000 1.001 744 F HN -0.114 nan 8.300 nan 0.000 0.479 745 V N 0.274 120.247 119.914 0.098 0.000 2.323 745 V HA -0.280 3.837 4.120 -0.004 0.000 0.244 745 V C 2.600 178.678 176.094 -0.027 0.000 1.041 745 V CA 2.316 64.620 62.300 0.008 0.000 1.025 745 V CB -1.224 30.695 31.823 0.159 0.000 0.656 745 V HN 0.607 nan 8.190 nan 0.000 0.451 746 T N -1.965 112.615 114.554 0.043 0.000 2.915 746 T HA -0.248 4.099 4.350 -0.004 0.000 0.269 746 T C 1.698 176.395 174.700 -0.005 0.000 1.071 746 T CA 1.325 63.445 62.100 0.033 0.000 1.132 746 T CB -0.384 68.524 68.868 0.067 0.000 0.878 746 T HN 0.519 nan 8.240 nan 0.000 0.479 747 Q N 0.421 120.207 119.800 -0.024 0.000 2.364 747 Q HA 0.084 4.422 4.340 -0.004 0.000 0.207 747 Q C 2.163 178.098 176.000 -0.108 0.000 0.970 747 Q CA 0.822 56.597 55.803 -0.046 0.000 0.888 747 Q CB 0.008 28.732 28.738 -0.023 0.000 0.951 747 Q HN 0.577 nan 8.270 nan 0.000 0.469 748 R N -0.741 119.662 120.500 -0.162 0.000 2.394 748 R HA 0.178 4.516 4.340 -0.004 0.000 0.220 748 R C -0.099 176.142 176.300 -0.098 0.000 0.887 748 R CA 0.011 56.008 56.100 -0.172 0.000 1.034 748 R CB 0.788 30.898 30.300 -0.316 0.000 1.179 748 R HN 0.059 nan 8.270 nan 0.000 0.561 749 N N 0.444 119.104 118.700 -0.066 0.000 2.569 749 N HA 0.123 4.861 4.740 -0.004 0.000 0.254 749 N C -0.280 175.220 175.510 -0.017 0.000 1.004 749 N CA -0.209 52.822 53.050 -0.032 0.000 0.904 749 N CB 1.876 40.355 38.487 -0.013 0.000 1.165 749 N HN 0.045 nan 8.380 nan 0.000 0.513 750 C N 0.814 120.104 119.300 -0.017 0.000 2.472 750 C HA -0.052 4.405 4.460 -0.004 0.000 0.278 750 C C 2.050 177.035 174.990 -0.009 0.000 1.447 750 C CA 0.140 59.152 59.018 -0.010 0.000 1.773 750 C CB -1.213 26.520 27.740 -0.011 0.000 1.793 750 C HN 0.708 nan 8.230 nan 0.000 0.544 751 N N 0.737 119.430 118.700 -0.012 0.000 2.412 751 N HA 0.052 4.790 4.740 -0.004 0.000 0.184 751 N C 0.227 175.724 175.510 -0.021 0.000 1.101 751 N CA 0.499 53.538 53.050 -0.020 0.000 0.881 751 N CB -0.244 38.228 38.487 -0.024 0.000 0.969 751 N HN 0.416 nan 8.380 nan 0.000 0.459 752 L N -0.805 120.418 121.223 -0.001 0.000 2.334 752 L HA 0.587 4.925 4.340 -0.004 0.000 0.270 752 L C 0.094 176.986 176.870 0.037 0.000 1.018 752 L CA -0.633 54.218 54.840 0.020 0.000 0.811 752 L CB 1.912 44.000 42.059 0.049 0.000 1.271 752 L HN -0.036 nan 8.230 nan 0.000 0.443 753 T N -0.087 114.504 114.554 0.062 0.000 2.821 753 T HA 0.176 4.524 4.350 -0.004 0.000 0.306 753 T C -1.380 173.380 174.700 0.100 0.000 1.313 753 T CA -0.526 61.616 62.100 0.070 0.000 1.012 753 T CB 1.960 70.860 68.868 0.054 0.000 1.298 753 T HN 0.626 nan 8.240 nan 0.000 0.502 754 Q N 2.726 122.578 119.800 0.086 0.000 2.286 754 Q HA 0.447 4.785 4.340 -0.004 0.000 0.257 754 Q C -0.731 175.313 176.000 0.074 0.000 0.941 754 Q CA -0.539 55.313 55.803 0.082 0.000 0.912 754 Q CB 0.465 29.241 28.738 0.064 0.000 1.192 754 Q HN 0.487 nan 8.270 nan 0.000 0.410 755 I N 4.357 124.971 120.570 0.074 0.000 2.321 755 I HA 0.426 4.593 4.170 -0.004 0.000 0.291 755 I C 0.928 177.060 176.117 0.024 0.000 0.998 755 I CA 0.699 62.034 61.300 0.059 0.000 1.227 755 I CB 0.077 38.116 38.000 0.065 0.000 1.368 755 I HN 0.985 nan 8.210 nan 0.000 0.466 756 G N 5.135 113.946 108.800 0.020 0.000 2.642 756 G HA2 -0.048 3.910 3.960 -0.004 0.000 0.231 756 G HA3 -0.048 3.910 3.960 -0.004 0.000 0.231 756 G C 0.008 174.909 174.900 0.002 0.000 1.338 756 G CA -0.293 44.812 45.100 0.008 0.000 0.883 756 G HN 0.974 nan 8.290 nan 0.000 0.570 757 G N -1.785 107.011 108.800 -0.008 0.000 2.857 757 G HA2 0.697 4.655 3.960 -0.004 0.000 0.217 757 G HA3 0.697 4.655 3.960 -0.004 0.000 0.217 757 G C -0.574 174.300 174.900 -0.043 0.000 1.357 757 G CA -0.593 44.495 45.100 -0.021 0.000 1.033 757 G HN 0.936 nan 8.290 nan 0.000 0.571 758 L N 0.360 121.544 121.223 -0.065 0.000 2.380 758 L HA 0.321 4.659 4.340 -0.004 0.000 0.273 758 L C 1.490 178.282 176.870 -0.129 0.000 1.138 758 L CA 0.218 54.991 54.840 -0.111 0.000 0.832 758 L CB 1.208 43.192 42.059 -0.125 0.000 1.124 758 L HN 0.422 nan 8.230 nan 0.000 0.454 759 I N 1.288 121.732 120.570 -0.210 0.000 3.030 759 I HA -0.024 4.144 4.170 -0.004 0.000 0.270 759 I C 0.227 176.112 176.117 -0.388 0.000 1.211 759 I CA 0.432 61.570 61.300 -0.269 0.000 1.479 759 I CB 0.066 37.813 38.000 -0.423 0.000 1.105 759 I HN 0.762 nan 8.210 nan 0.000 0.447 760 D N -1.347 118.783 120.400 -0.451 0.000 2.895 760 D HA 0.299 4.937 4.640 -0.004 0.000 0.320 760 D C -0.746 175.376 176.300 -0.297 0.000 1.249 760 D CA -0.569 53.180 54.000 -0.419 0.000 0.997 760 D CB 1.492 41.860 40.800 -0.720 0.000 1.430 760 D HN -0.217 nan 8.370 nan 0.000 0.558 761 S N -1.275 114.272 115.700 -0.255 0.000 2.575 761 S HA 0.658 5.125 4.470 -0.004 0.000 0.278 761 S C -1.425 173.044 174.600 -0.219 0.000 1.139 761 S CA -0.752 57.320 58.200 -0.214 0.000 0.954 761 S CB 0.492 63.597 63.200 -0.158 0.000 1.054 761 S HN 0.720 nan 8.310 nan 0.000 0.483 762 K N 1.957 122.208 120.400 -0.248 0.000 2.578 762 K HA 0.745 5.062 4.320 -0.004 0.000 0.287 762 K C -0.410 175.996 176.600 -0.324 0.000 1.010 762 K CA -1.182 54.950 56.287 -0.258 0.000 0.889 762 K CB 0.990 33.337 32.500 -0.254 0.000 1.514 762 K HN 0.633 nan 8.250 nan 0.000 0.424 763 G N 0.106 108.708 108.800 -0.330 0.000 2.511 763 G HA2 0.588 4.546 3.960 -0.004 0.000 0.318 763 G HA3 0.588 4.546 3.960 -0.004 0.000 0.318 763 G C -1.705 172.950 174.900 -0.408 0.000 1.210 763 G CA -0.575 44.288 45.100 -0.395 0.000 0.969 763 G HN 0.325 nan 8.290 nan 0.000 0.484 764 Y N -0.509 119.500 120.300 -0.486 0.000 2.361 764 Y HA 0.689 5.237 4.550 -0.003 0.000 0.332 764 Y C 0.826 176.259 175.900 -0.778 0.000 1.101 764 Y CA -1.104 56.637 58.100 -0.599 0.000 1.137 764 Y CB 2.074 40.069 38.460 -0.775 0.000 1.207 764 Y HN 0.719 nan 8.280 nan 0.000 0.463 765 G N 0.781 109.517 108.800 -0.106 0.000 2.642 765 G HA2 0.534 4.492 3.960 -0.004 0.000 0.293 765 G HA3 0.534 4.492 3.960 -0.004 0.000 0.293 765 G C -1.692 173.530 174.900 0.537 0.000 1.341 765 G CA -0.875 44.341 45.100 0.192 0.000 0.916 765 G HN 0.404 nan 8.290 nan 0.000 0.474 766 V N 0.590 120.805 119.914 0.501 0.000 2.521 766 V HA 0.494 4.612 4.120 -0.004 0.000 0.286 766 V C 1.236 177.377 176.094 0.079 0.000 1.034 766 V CA 0.293 62.760 62.300 0.278 0.000 1.045 766 V CB 0.953 32.876 31.823 0.167 0.000 0.974 766 V HN 0.906 nan 8.190 nan 0.000 0.480 767 G N 3.442 112.177 108.800 -0.108 0.000 2.377 767 G HA2 0.646 4.604 3.960 -0.004 0.000 0.299 767 G HA3 0.646 4.604 3.960 -0.004 0.000 0.299 767 G C -0.132 174.586 174.900 -0.303 0.000 1.150 767 G CA -0.018 44.834 45.100 -0.413 0.000 0.847 767 G HN 0.870 nan 8.290 nan 0.000 0.501 768 T N -0.294 114.065 114.554 -0.325 0.000 2.896 768 T HA 0.694 5.042 4.350 -0.004 0.000 0.297 768 T C -3.157 171.380 174.700 -0.271 0.000 1.108 768 T CA -1.935 60.013 62.100 -0.254 0.000 1.004 768 T CB 2.434 71.205 68.868 -0.162 0.000 1.159 768 T HN 0.244 nan 8.240 nan 0.000 0.499 769 P HA 0.161 nan 4.420 nan 0.000 0.267 769 P C 0.013 177.207 177.300 -0.176 0.000 1.200 769 P CA -0.457 62.486 63.100 -0.262 0.000 0.772 769 P CB 0.261 31.675 31.700 -0.477 0.000 0.855 770 M N 2.431 121.958 119.600 -0.122 0.000 2.245 770 M HA 0.192 4.669 4.480 -0.004 0.000 0.335 770 M C 1.351 177.625 176.300 -0.043 0.000 1.155 770 M CA 2.004 57.257 55.300 -0.080 0.000 1.055 770 M CB -0.689 31.873 32.600 -0.062 0.000 1.670 770 M HN 0.747 nan 8.290 nan 0.000 0.447 771 G N 2.162 110.941 108.800 -0.036 0.000 2.184 771 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.264 771 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.264 771 G C 0.270 175.154 174.900 -0.026 0.000 0.975 771 G CA 0.515 45.603 45.100 -0.019 0.000 0.642 771 G HN 0.957 nan 8.290 nan 0.000 0.536 772 S N 1.543 117.214 115.700 -0.048 0.000 2.537 772 S HA 0.415 4.883 4.470 -0.004 0.000 0.286 772 S C 0.289 174.877 174.600 -0.021 0.000 1.299 772 S CA -0.105 58.072 58.200 -0.038 0.000 1.067 772 S CB 1.200 64.365 63.200 -0.058 0.000 0.864 772 S HN 0.251 nan 8.310 nan 0.000 0.494 773 P HA -0.067 nan 4.420 nan 0.000 0.221 773 P C 0.655 177.874 177.300 -0.135 0.000 1.150 773 P CA 1.035 64.075 63.100 -0.100 0.000 0.800 773 P CB -0.093 31.510 31.700 -0.162 0.000 0.787 774 Y N 0.250 120.505 120.300 -0.075 0.000 2.497 774 Y HA -0.060 4.489 4.550 -0.003 0.000 0.292 774 Y C 2.917 178.784 175.900 -0.055 0.000 1.137 774 Y CA 0.790 58.843 58.100 -0.078 0.000 1.285 774 Y CB -0.560 37.814 38.460 -0.143 0.000 0.991 774 Y HN -0.153 nan 8.280 nan 0.000 0.556 775 R N 0.761 121.300 120.500 0.066 0.000 2.080 775 R HA -0.182 4.156 4.340 -0.004 0.000 0.236 775 R C 1.276 177.604 176.300 0.048 0.000 1.137 775 R CA 2.197 58.322 56.100 0.042 0.000 0.943 775 R CB -0.455 29.851 30.300 0.010 0.000 0.846 775 R HN 0.312 nan 8.270 nan 0.000 0.431 776 D N 0.345 120.758 120.400 0.023 0.000 2.178 776 D HA -0.105 4.533 4.640 -0.004 0.000 0.202 776 D C 1.887 178.206 176.300 0.032 0.000 0.974 776 D CA 1.074 55.088 54.000 0.023 0.000 0.841 776 D CB -0.032 40.770 40.800 0.003 0.000 0.953 776 D HN 0.301 nan 8.370 nan 0.000 0.478 777 K N 0.311 120.726 120.400 0.026 0.000 2.057 777 K HA 0.005 4.323 4.320 -0.004 0.000 0.206 777 K C 2.280 178.940 176.600 0.100 0.000 1.050 777 K CA 0.527 56.841 56.287 0.046 0.000 0.935 777 K CB 0.088 32.596 32.500 0.013 0.000 0.715 777 K HN 0.149 nan 8.250 nan 0.000 0.439 778 I N 0.759 121.406 120.570 0.128 0.000 2.252 778 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 778 I C 2.186 178.373 176.117 0.117 0.000 1.102 778 I CA 1.200 62.583 61.300 0.138 0.000 1.385 778 I CB -0.459 37.617 38.000 0.128 0.000 1.064 778 I HN 0.193 nan 8.210 nan 0.000 0.414 779 T N 1.276 115.890 114.554 0.100 0.000 2.684 779 T HA -0.149 4.198 4.350 -0.004 0.000 0.267 779 T C 1.913 176.661 174.700 0.081 0.000 1.036 779 T CA 1.450 63.606 62.100 0.094 0.000 1.148 779 T CB -0.223 68.691 68.868 0.075 0.000 0.863 779 T HN 0.225 nan 8.240 nan 0.000 0.436 780 I N 1.030 121.640 120.570 0.067 0.000 2.226 780 I HA -0.173 3.994 4.170 -0.004 0.000 0.245 780 I C 2.805 178.960 176.117 0.062 0.000 1.100 780 I CA 1.045 62.378 61.300 0.056 0.000 1.374 780 I CB -0.389 37.637 38.000 0.043 0.000 1.057 780 I HN 0.190 nan 8.210 nan 0.000 0.413 781 A N 1.002 123.867 122.820 0.075 0.000 1.933 781 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 781 A C 2.248 179.877 177.584 0.075 0.000 1.175 781 A CA 1.282 53.362 52.037 0.073 0.000 0.628 781 A CB -0.553 18.501 19.000 0.090 0.000 0.814 781 A HN 0.306 nan 8.150 nan 0.000 0.444 782 I N -0.050 120.577 120.570 0.096 0.000 2.226 782 I HA -0.219 3.948 4.170 -0.004 0.000 0.245 782 I C 2.446 178.624 176.117 0.102 0.000 1.100 782 I CA 1.218 62.589 61.300 0.118 0.000 1.374 782 I CB -1.261 36.841 38.000 0.170 0.000 1.057 782 I HN 0.309 nan 8.210 nan 0.000 0.413 783 L N 0.095 121.368 121.223 0.083 0.000 2.083 783 L HA -0.245 4.093 4.340 -0.004 0.000 0.209 783 L C 2.699 179.603 176.870 0.056 0.000 1.083 783 L CA 1.320 56.200 54.840 0.066 0.000 0.752 783 L CB -0.609 41.481 42.059 0.052 0.000 0.899 783 L HN 0.360 nan 8.230 nan 0.000 0.433 784 Q N 0.629 120.461 119.800 0.052 0.000 2.050 784 Q HA -0.214 4.124 4.340 -0.004 0.000 0.202 784 Q C 2.383 178.410 176.000 0.045 0.000 0.980 784 Q CA 1.577 57.406 55.803 0.043 0.000 0.840 784 Q CB -0.084 28.677 28.738 0.038 0.000 0.898 784 Q HN 0.499 nan 8.270 nan 0.000 0.424 785 L N 0.744 121.998 121.223 0.051 0.000 2.083 785 L HA -0.254 4.084 4.340 -0.004 0.000 0.209 785 L C 2.873 179.786 176.870 0.071 0.000 1.083 785 L CA 1.851 56.722 54.840 0.053 0.000 0.752 785 L CB -0.686 41.401 42.059 0.047 0.000 0.899 785 L HN 0.463 nan 8.230 nan 0.000 0.433 786 Q N 0.485 120.334 119.800 0.082 0.000 2.046 786 Q HA -0.233 4.104 4.340 -0.004 0.000 0.200 786 Q C 1.786 177.823 176.000 0.062 0.000 0.975 786 Q CA 1.782 57.637 55.803 0.087 0.000 0.836 786 Q CB -0.306 28.486 28.738 0.089 0.000 0.896 786 Q HN 0.500 nan 8.270 nan 0.000 0.428 787 E N 1.013 121.242 120.200 0.048 0.000 2.208 787 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 787 E C 1.459 178.079 176.600 0.033 0.000 0.988 787 E CA 1.170 57.590 56.400 0.034 0.000 0.828 787 E CB 0.112 29.828 29.700 0.028 0.000 0.763 787 E HN 0.707 nan 8.360 nan 0.000 0.478 788 E N -0.220 120.004 120.200 0.039 0.000 2.465 788 E HA 0.081 4.429 4.350 -0.004 0.000 0.191 788 E C 1.021 177.650 176.600 0.049 0.000 1.053 788 E CA 0.484 56.907 56.400 0.037 0.000 0.869 788 E CB 0.422 30.141 29.700 0.032 0.000 0.977 788 E HN 0.182 nan 8.360 nan 0.000 0.483 789 G N 1.897 110.735 108.800 0.063 0.000 2.179 789 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.260 789 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.260 789 G C 0.956 175.929 174.900 0.123 0.000 0.977 789 G CA 0.511 45.667 45.100 0.093 0.000 0.641 789 G HN 0.282 nan 8.290 nan 0.000 0.533 790 K N -0.215 120.240 120.400 0.091 0.000 2.057 790 K HA 0.163 4.481 4.320 -0.004 0.000 0.206 790 K C 2.590 179.250 176.600 0.099 0.000 1.050 790 K CA 1.271 57.605 56.287 0.078 0.000 0.935 790 K CB -0.220 32.306 32.500 0.043 0.000 0.715 790 K HN 0.471 nan 8.250 nan 0.000 0.439 791 L N 0.051 121.350 121.223 0.127 0.000 2.079 791 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 791 L C 2.593 179.609 176.870 0.243 0.000 1.081 791 L CA 1.443 56.393 54.840 0.183 0.000 0.752 791 L CB -0.641 41.553 42.059 0.226 0.000 0.896 791 L HN 0.296 nan 8.230 nan 0.000 0.433 792 H N 0.145 119.285 119.070 0.117 0.000 2.357 792 H HA -0.135 4.419 4.556 -0.003 0.000 0.301 792 H C 2.286 177.683 175.328 0.114 0.000 1.082 792 H CA 1.685 57.792 56.048 0.098 0.000 1.342 792 H CB 0.033 29.830 29.762 0.058 0.000 1.389 792 H HN 0.149 nan 8.280 nan 0.000 0.511 793 M N -0.774 118.858 119.600 0.054 0.000 2.175 793 M HA -0.148 4.330 4.480 -0.004 0.000 0.264 793 M C 2.289 178.622 176.300 0.055 0.000 1.063 793 M CA 1.618 56.919 55.300 0.003 0.000 1.119 793 M CB -0.156 32.474 32.600 0.050 0.000 1.377 793 M HN 0.331 nan 8.290 nan 0.000 0.415 794 M N -0.076 119.604 119.600 0.134 0.000 2.117 794 M HA -0.206 4.271 4.480 -0.004 0.000 0.262 794 M C 2.251 178.881 176.300 0.549 0.000 1.065 794 M CA 1.682 57.140 55.300 0.262 0.000 1.114 794 M CB -0.441 32.173 32.600 0.024 0.000 1.361 794 M HN 0.130 nan 8.290 nan 0.000 0.408 795 K N 0.427 121.099 120.400 0.453 0.000 2.025 795 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 795 K C 1.897 178.668 176.600 0.286 0.000 1.049 795 K CA 1.265 57.749 56.287 0.328 0.000 0.933 795 K CB 0.054 32.496 32.500 -0.095 0.000 0.714 795 K HN 0.156 nan 8.250 nan 0.000 0.438 796 E N 1.017 121.238 120.200 0.035 0.000 2.085 796 E HA -0.246 4.102 4.350 -0.004 0.000 0.194 796 E C 1.916 178.574 176.600 0.098 0.000 0.994 796 E CA 1.248 57.657 56.400 0.015 0.000 0.801 796 E CB -0.136 29.475 29.700 -0.148 0.000 0.743 796 E HN 0.388 nan 8.360 nan 0.000 0.453 797 K N -0.187 120.247 120.400 0.057 0.000 2.032 797 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 797 K C 1.816 178.298 176.600 -0.197 0.000 1.048 797 K CA 1.739 57.939 56.287 -0.145 0.000 0.927 797 K CB -0.192 32.140 32.500 -0.280 0.000 0.712 797 K HN 0.110 nan 8.250 nan 0.000 0.441 798 W N -0.462 121.018 121.300 0.300 0.000 2.942 798 W HA 0.154 4.811 4.660 -0.005 0.000 0.263 798 W C 0.857 177.491 176.519 0.190 0.000 1.296 798 W CA -0.772 56.707 57.345 0.223 0.000 1.504 798 W CB 0.232 29.818 29.460 0.210 0.000 1.096 798 W HN 0.074 nan 8.180 nan 0.000 0.639 799 W N 0.000 121.458 121.300 0.263 0.000 2.388 799 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 799 W CA 0.000 57.502 57.345 0.262 0.000 1.226 799 W CB 0.000 29.570 29.460 0.183 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535