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_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 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 0.000 174.624 174.600 0.039 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 2.933 124.170 121.223 0.025 0.000 2.397 433 L HA 0.415 4.754 4.340 -0.001 0.000 0.271 433 L C -0.242 176.605 176.870 -0.038 0.000 1.148 433 L CA -0.642 54.132 54.840 -0.110 0.000 0.825 433 L CB 0.191 42.023 42.059 -0.379 0.000 1.117 433 L HN 0.505 nan 8.230 nan 0.000 0.456 434 I N 3.629 124.152 120.570 -0.079 0.000 2.352 434 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 434 I C 0.095 176.150 176.117 -0.103 0.000 1.036 434 I CA -0.222 61.046 61.300 -0.054 0.000 1.336 434 I CB 1.220 39.189 38.000 -0.052 0.000 1.407 434 I HN 0.171 nan 8.210 nan 0.000 0.497 435 V N 5.779 125.648 119.914 -0.076 0.000 2.357 435 V HA 0.268 4.387 4.120 -0.001 0.000 0.284 435 V C 0.504 176.508 176.094 -0.150 0.000 1.018 435 V CA -0.562 61.655 62.300 -0.139 0.000 0.841 435 V CB 1.629 33.361 31.823 -0.151 0.000 0.991 435 V HN 0.821 nan 8.190 nan 0.000 0.437 436 T N 3.819 118.274 114.554 -0.165 0.000 2.889 436 T HA 0.603 4.952 4.350 -0.001 0.000 0.291 436 T C -0.145 174.430 174.700 -0.209 0.000 0.995 436 T CA 0.232 62.229 62.100 -0.171 0.000 1.092 436 T CB 1.243 70.021 68.868 -0.149 0.000 0.954 436 T HN 0.929 nan 8.240 nan 0.000 0.506 437 T N 3.225 117.634 114.554 -0.240 0.000 2.665 437 T HA 0.664 5.013 4.350 -0.001 0.000 0.303 437 T C -1.895 172.630 174.700 -0.292 0.000 1.334 437 T CA -0.640 61.294 62.100 -0.276 0.000 1.011 437 T CB 1.044 69.727 68.868 -0.309 0.000 1.573 437 T HN 0.707 nan 8.240 nan 0.000 0.492 438 I N 1.285 121.672 120.570 -0.305 0.000 2.827 438 I HA 0.527 4.696 4.170 -0.001 0.000 0.298 438 I C -1.265 174.726 176.117 -0.209 0.000 1.235 438 I CA -1.237 59.896 61.300 -0.278 0.000 1.021 438 I CB 1.708 39.454 38.000 -0.424 0.000 1.259 438 I HN 0.633 nan 8.210 nan 0.000 0.427 439 L N 5.464 126.589 121.223 -0.163 0.000 2.462 439 L HA 0.300 4.639 4.340 -0.001 0.000 0.272 439 L C -0.540 176.303 176.870 -0.044 0.000 1.166 439 L CA 0.540 55.297 54.840 -0.138 0.000 0.880 439 L CB 0.182 42.152 42.059 -0.149 0.000 1.142 439 L HN 0.506 nan 8.230 nan 0.000 0.473 440 E N 2.814 122.998 120.200 -0.026 0.000 2.670 440 E HA 0.146 4.495 4.350 -0.001 0.000 0.349 440 E C -1.224 175.374 176.600 -0.003 0.000 0.918 440 E CA -0.366 56.068 56.400 0.056 0.000 0.774 440 E CB 0.945 30.740 29.700 0.158 0.000 1.409 440 E HN 0.477 nan 8.360 nan 0.000 0.397 441 E N 4.904 125.037 120.200 -0.113 0.000 2.384 441 E HA 0.146 4.495 4.350 -0.001 0.000 0.266 441 E C -1.772 174.342 176.600 -0.810 0.000 1.012 441 E CA -1.470 54.692 56.400 -0.396 0.000 0.901 441 E CB 0.895 30.420 29.700 -0.291 0.000 0.967 441 E HN 0.306 nan 8.360 nan 0.000 0.435 442 P HA 0.100 nan 4.420 nan 0.000 0.266 442 P C -0.232 176.542 177.300 -0.877 0.000 1.561 442 P CA 0.095 62.561 63.100 -1.057 0.000 1.089 442 P CB 0.074 31.030 31.700 -1.239 0.000 1.534 443 Y N -0.181 119.856 120.300 -0.438 0.000 2.184 443 Y HA 0.040 4.590 4.550 -0.001 0.000 0.290 443 Y C 1.268 176.973 175.900 -0.326 0.000 1.129 443 Y CA 0.956 58.902 58.100 -0.257 0.000 1.144 443 Y CB -0.097 38.293 38.460 -0.116 0.000 0.995 443 Y HN -0.252 nan 8.280 nan 0.000 0.513 444 V N 2.938 122.769 119.914 -0.139 0.000 2.668 444 V HA 0.388 4.507 4.120 -0.001 0.000 0.304 444 V C -0.906 175.078 176.094 -0.183 0.000 1.071 444 V CA -0.893 61.297 62.300 -0.184 0.000 0.894 444 V CB 2.046 33.765 31.823 -0.173 0.000 1.008 444 V HN 0.051 nan 8.190 nan 0.000 0.425 445 L N 0.829 121.954 121.223 -0.163 0.000 2.397 445 L HA 0.746 5.085 4.340 -0.001 0.000 0.251 445 L C -1.151 175.673 176.870 -0.076 0.000 1.064 445 L CA -0.776 53.983 54.840 -0.135 0.000 0.859 445 L CB 1.479 43.500 42.059 -0.063 0.000 1.468 445 L HN 0.405 nan 8.230 nan 0.000 0.411 446 F N 1.571 121.548 119.950 0.044 0.000 2.467 446 F HA 0.387 4.913 4.527 -0.001 0.000 0.362 446 F C 1.167 176.953 175.800 -0.025 0.000 1.090 446 F CA -0.039 57.940 58.000 -0.036 0.000 1.202 446 F CB 0.595 39.555 39.000 -0.067 0.000 1.113 446 F HN 0.506 nan 8.300 nan 0.000 0.541 447 K N 4.070 124.567 120.400 0.162 0.000 2.436 447 K HA 0.104 4.424 4.320 -0.001 0.000 0.275 447 K C -0.402 176.236 176.600 0.065 0.000 0.999 447 K CA -0.256 56.095 56.287 0.107 0.000 0.980 447 K CB 0.488 33.032 32.500 0.072 0.000 0.919 447 K HN 0.576 nan 8.250 nan 0.000 0.484 448 K N 1.836 122.272 120.400 0.060 0.000 2.183 448 K HA 0.214 4.533 4.320 -0.001 0.000 0.274 448 K C -0.740 175.861 176.600 0.001 0.000 1.009 448 K CA -0.481 55.821 56.287 0.025 0.000 0.888 448 K CB 1.763 34.286 32.500 0.039 0.000 1.078 448 K HN 0.473 nan 8.250 nan 0.000 0.459 449 S N 1.134 116.816 115.700 -0.029 0.000 2.550 449 S HA 0.168 4.637 4.470 -0.001 0.000 0.270 449 S C -0.450 174.124 174.600 -0.044 0.000 1.145 449 S CA -0.724 57.455 58.200 -0.036 0.000 0.852 449 S CB 1.239 64.406 63.200 -0.055 0.000 1.119 449 S HN 0.577 nan 8.310 nan 0.000 0.465 450 D N 1.402 121.782 120.400 -0.033 0.000 2.312 450 D HA 0.148 4.787 4.640 -0.001 0.000 0.211 450 D C 0.185 176.458 176.300 -0.044 0.000 0.964 450 D CA 1.131 55.112 54.000 -0.033 0.000 0.877 450 D CB 0.236 41.024 40.800 -0.020 0.000 0.924 450 D HN 0.235 nan 8.370 nan 0.000 0.515 451 K N 0.414 120.782 120.400 -0.054 0.000 2.295 451 K HA 0.481 4.800 4.320 -0.001 0.000 0.239 451 K C -2.503 174.022 176.600 -0.126 0.000 0.991 451 K CA -2.164 54.085 56.287 -0.063 0.000 0.845 451 K CB 0.527 33.007 32.500 -0.034 0.000 1.197 451 K HN -0.219 nan 8.250 nan 0.000 0.441 452 P HA 0.197 nan 4.420 nan 0.000 0.268 452 P C -0.580 176.383 177.300 -0.563 0.000 1.205 452 P CA 0.021 62.911 63.100 -0.350 0.000 0.771 452 P CB 0.446 31.966 31.700 -0.300 0.000 0.858 453 L N 3.130 123.954 121.223 -0.665 0.000 2.342 453 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 453 L C -0.544 175.855 176.870 -0.785 0.000 1.008 453 L CA -0.813 53.680 54.840 -0.577 0.000 0.818 453 L CB 1.112 42.993 42.059 -0.296 0.000 1.296 453 L HN 0.362 nan 8.230 nan 0.000 0.427 454 Y N -0.249 120.021 120.300 -0.050 0.000 2.576 454 Y HA 0.692 5.242 4.550 -0.001 0.000 0.346 454 Y C 0.829 176.724 175.900 -0.009 0.000 1.018 454 Y CA -0.148 57.931 58.100 -0.034 0.000 1.050 454 Y CB 1.653 40.100 38.460 -0.020 0.000 1.280 454 Y HN 0.782 nan 8.280 nan 0.000 0.474 455 G N 1.580 110.493 108.800 0.188 0.000 2.582 455 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.288 455 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.288 455 G C 0.741 175.768 174.900 0.212 0.000 1.247 455 G CA 0.633 45.834 45.100 0.169 0.000 0.972 455 G HN 0.698 nan 8.290 nan 0.000 0.557 456 N N 0.801 119.627 118.700 0.210 0.000 2.364 456 N HA -0.052 4.687 4.740 -0.001 0.000 0.183 456 N C 1.635 177.310 175.510 0.275 0.000 1.022 456 N CA 1.435 54.676 53.050 0.318 0.000 0.883 456 N CB -0.390 38.199 38.487 0.170 0.000 0.965 456 N HN 0.590 nan 8.380 nan 0.000 0.438 457 D N 0.721 121.199 120.400 0.131 0.000 2.350 457 D HA -0.023 4.616 4.640 -0.001 0.000 0.216 457 D C 1.565 177.860 176.300 -0.007 0.000 0.968 457 D CA 0.470 54.513 54.000 0.071 0.000 0.894 457 D CB 0.136 40.964 40.800 0.047 0.000 0.909 457 D HN 0.183 nan 8.370 nan 0.000 0.520 458 R N -1.165 119.254 120.500 -0.134 0.000 2.189 458 R HA 0.037 4.376 4.340 -0.001 0.000 0.218 458 R C 0.061 176.141 176.300 -0.367 0.000 1.074 458 R CA 0.413 56.294 56.100 -0.364 0.000 0.991 458 R CB 0.080 29.978 30.300 -0.670 0.000 0.883 458 R HN 0.145 nan 8.270 nan 0.000 0.457 459 F N 0.461 120.482 119.950 0.117 0.000 2.470 459 F HA 0.310 4.836 4.527 -0.001 0.000 0.329 459 F C 0.334 176.152 175.800 0.030 0.000 1.072 459 F CA -1.064 56.963 58.000 0.046 0.000 0.989 459 F CB 1.371 40.363 39.000 -0.013 0.000 1.193 459 F HN -0.051 nan 8.300 nan 0.000 0.481 460 E N 0.046 120.341 120.200 0.159 0.000 2.454 460 E HA 0.834 5.183 4.350 -0.001 0.000 0.279 460 E C -0.686 175.746 176.600 -0.280 0.000 1.029 460 E CA -1.364 55.072 56.400 0.060 0.000 0.831 460 E CB 2.282 32.111 29.700 0.215 0.000 1.405 460 E HN 0.957 nan 8.360 nan 0.000 0.463 461 G N -0.471 107.874 108.800 -0.758 0.000 2.353 461 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.424 461 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.424 461 G C -0.547 173.523 174.900 -1.383 0.000 1.320 461 G CA -0.287 43.765 45.100 -1.747 0.000 0.995 461 G HN 0.665 nan 8.290 nan 0.000 0.580 462 Y N -0.064 119.361 120.300 -1.458 0.000 2.128 462 Y HA -0.105 4.444 4.550 -0.001 0.000 0.284 462 Y C 3.008 178.776 175.900 -0.220 0.000 1.154 462 Y CA 3.131 60.891 58.100 -0.566 0.000 1.149 462 Y CB -0.435 37.993 38.460 -0.053 0.000 0.976 462 Y HN 0.576 nan 8.280 nan 0.000 0.505 463 C N 0.042 119.345 119.300 0.005 0.000 2.446 463 C HA -0.097 4.362 4.460 -0.001 0.000 0.279 463 C C 2.648 177.505 174.990 -0.222 0.000 1.366 463 C CA 0.390 59.347 59.018 -0.101 0.000 1.763 463 C CB -1.320 26.407 27.740 -0.023 0.000 1.929 463 C HN 0.587 nan 8.230 nan 0.000 0.509 464 I N 1.222 121.668 120.570 -0.206 0.000 2.286 464 I HA -0.093 4.076 4.170 -0.001 0.000 0.245 464 I C 2.115 178.175 176.117 -0.095 0.000 1.104 464 I CA 1.648 62.870 61.300 -0.130 0.000 1.397 464 I CB -1.493 36.472 38.000 -0.058 0.000 1.072 464 I HN 0.280 nan 8.210 nan 0.000 0.417 465 D N 0.911 121.255 120.400 -0.094 0.000 2.117 465 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 465 D C 2.177 178.380 176.300 -0.162 0.000 0.987 465 D CA 0.918 54.891 54.000 -0.044 0.000 0.829 465 D CB -0.332 40.512 40.800 0.074 0.000 0.961 465 D HN 0.166 nan 8.370 nan 0.000 0.460 466 L N 0.554 121.585 121.223 -0.320 0.000 2.012 466 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 466 L C 2.085 178.807 176.870 -0.247 0.000 1.073 466 L CA 1.413 56.042 54.840 -0.352 0.000 0.748 466 L CB -0.802 40.934 42.059 -0.537 0.000 0.891 466 L HN 0.035 nan 8.230 nan 0.000 0.431 467 L N -0.091 120.977 121.223 -0.259 0.000 2.046 467 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 467 L C 2.765 179.465 176.870 -0.283 0.000 1.077 467 L CA 2.121 56.780 54.840 -0.302 0.000 0.747 467 L CB -0.828 40.984 42.059 -0.412 0.000 0.896 467 L HN 0.417 nan 8.230 nan 0.000 0.432 468 R N -0.764 119.653 120.500 -0.138 0.000 2.091 468 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 468 R C 2.110 178.363 176.300 -0.078 0.000 1.136 468 R CA 1.592 57.679 56.100 -0.021 0.000 0.959 468 R CB -0.167 30.163 30.300 0.050 0.000 0.856 468 R HN 0.414 nan 8.270 nan 0.000 0.437 469 E N 0.732 120.879 120.200 -0.088 0.000 2.077 469 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 469 E C 2.135 178.685 176.600 -0.085 0.000 0.989 469 E CA 1.103 57.459 56.400 -0.073 0.000 0.800 469 E CB -0.188 29.472 29.700 -0.066 0.000 0.746 469 E HN 0.431 nan 8.360 nan 0.000 0.452 470 L N 0.673 121.840 121.223 -0.094 0.000 2.083 470 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 470 L C 2.713 179.463 176.870 -0.200 0.000 1.083 470 L CA 1.140 55.961 54.840 -0.032 0.000 0.752 470 L CB -0.502 41.606 42.059 0.082 0.000 0.899 470 L HN 0.089 nan 8.230 nan 0.000 0.433 471 S N -0.737 114.673 115.700 -0.483 0.000 2.368 471 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 471 S C 2.022 176.387 174.600 -0.391 0.000 1.030 471 S CA 2.085 59.767 58.200 -0.864 0.000 0.999 471 S CB -0.222 62.689 63.200 -0.481 0.000 0.844 471 S HN 0.416 nan 8.310 nan 0.000 0.459 472 T N 2.062 116.499 114.554 -0.195 0.000 2.759 472 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 472 T C 1.667 176.325 174.700 -0.069 0.000 1.042 472 T CA 1.554 63.594 62.100 -0.100 0.000 1.140 472 T CB -0.282 68.552 68.868 -0.057 0.000 0.864 472 T HN 0.412 nan 8.240 nan 0.000 0.455 473 I N 0.009 120.544 120.570 -0.058 0.000 2.333 473 I HA 0.014 4.183 4.170 -0.001 0.000 0.246 473 I C 1.930 178.059 176.117 0.019 0.000 1.106 473 I CA 1.081 62.377 61.300 -0.006 0.000 1.411 473 I CB -0.086 37.926 38.000 0.019 0.000 1.082 473 I HN 0.177 nan 8.210 nan 0.000 0.420 474 L N -0.080 121.161 121.223 0.029 0.000 2.477 474 L HA 0.241 4.580 4.340 -0.001 0.000 0.220 474 L C 1.519 178.470 176.870 0.136 0.000 1.106 474 L CA 0.646 55.574 54.840 0.146 0.000 0.851 474 L CB -0.139 42.145 42.059 0.376 0.000 0.994 474 L HN 0.471 nan 8.230 nan 0.000 0.462 475 G N 0.905 109.696 108.800 -0.014 0.000 2.143 475 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.249 475 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.249 475 G C 0.175 175.121 174.900 0.077 0.000 0.981 475 G CA 0.233 45.338 45.100 0.009 0.000 0.665 475 G HN 0.323 nan 8.290 nan 0.000 0.528 476 F N 1.208 121.229 119.950 0.117 0.000 2.378 476 F HA 0.853 5.380 4.527 -0.001 0.000 0.325 476 F C 0.589 176.475 175.800 0.144 0.000 1.097 476 F CA -0.675 57.399 58.000 0.124 0.000 1.079 476 F CB 0.711 39.781 39.000 0.117 0.000 1.240 476 F HN 0.299 nan 8.300 nan 0.000 0.519 477 T N -0.137 114.627 114.554 0.350 0.000 2.952 477 T HA 0.750 5.099 4.350 -0.001 0.000 0.286 477 T C -1.201 173.733 174.700 0.391 0.000 1.024 477 T CA -0.580 61.645 62.100 0.208 0.000 1.029 477 T CB 1.644 70.534 68.868 0.037 0.000 1.094 477 T HN 1.022 nan 8.240 nan 0.000 0.515 478 Y N -2.146 118.247 120.300 0.156 0.000 2.624 478 Y HA 0.732 5.281 4.550 -0.001 0.000 0.334 478 Y C -1.180 174.757 175.900 0.062 0.000 1.155 478 Y CA -1.262 56.911 58.100 0.121 0.000 1.046 478 Y CB 1.407 39.989 38.460 0.203 0.000 1.316 478 Y HN 0.865 nan 8.280 nan 0.000 0.457 479 E N 2.665 122.979 120.200 0.191 0.000 2.218 479 E HA 0.501 4.851 4.350 -0.001 0.000 0.263 479 E C -1.465 175.219 176.600 0.140 0.000 0.879 479 E CA -0.777 55.695 56.400 0.119 0.000 0.762 479 E CB 1.324 31.062 29.700 0.063 0.000 1.166 479 E HN 0.745 nan 8.360 nan 0.000 0.415 480 I N 4.597 125.253 120.570 0.143 0.000 2.416 480 I HA 0.249 4.418 4.170 -0.001 0.000 0.288 480 I C 0.265 176.341 176.117 -0.069 0.000 1.051 480 I CA 0.023 61.301 61.300 -0.037 0.000 1.375 480 I CB 0.616 38.485 38.000 -0.218 0.000 1.407 480 I HN 0.345 nan 8.210 nan 0.000 0.516 481 R N 6.520 126.944 120.500 -0.126 0.000 2.575 481 R HA 0.544 4.883 4.340 -0.001 0.000 0.293 481 R C -1.225 174.997 176.300 -0.131 0.000 0.983 481 R CA -0.975 55.087 56.100 -0.063 0.000 0.887 481 R CB 2.075 32.364 30.300 -0.018 0.000 1.184 481 R HN 0.511 nan 8.270 nan 0.000 0.445 482 L N 2.628 123.808 121.223 -0.071 0.000 2.410 482 L HA 0.154 4.493 4.340 -0.001 0.000 0.273 482 L C 0.713 177.545 176.870 -0.063 0.000 1.152 482 L CA -0.435 54.351 54.840 -0.090 0.000 0.855 482 L CB 1.058 43.121 42.059 0.006 0.000 1.129 482 L HN 0.359 nan 8.230 nan 0.000 0.463 483 V N 4.576 124.428 119.914 -0.104 0.000 2.557 483 V HA -0.112 4.007 4.120 -0.001 0.000 0.301 483 V C 1.434 177.506 176.094 -0.037 0.000 1.026 483 V CA 0.618 62.869 62.300 -0.082 0.000 1.137 483 V CB 0.863 32.613 31.823 -0.122 0.000 0.917 483 V HN 0.982 nan 8.190 nan 0.000 0.484 484 E N 3.624 123.815 120.200 -0.015 0.000 2.058 484 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 484 E C 1.340 177.948 176.600 0.013 0.000 0.997 484 E CA 1.861 58.265 56.400 0.008 0.000 0.801 484 E CB 0.051 29.759 29.700 0.013 0.000 0.746 484 E HN 1.047 nan 8.360 nan 0.000 0.450 485 D N -1.196 119.209 120.400 0.009 0.000 2.340 485 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 485 D C 1.066 177.379 176.300 0.021 0.000 1.039 485 D CA 0.767 54.779 54.000 0.021 0.000 0.866 485 D CB 0.007 40.825 40.800 0.030 0.000 0.913 485 D HN 0.307 nan 8.370 nan 0.000 0.523 486 G N 0.396 109.195 108.800 -0.001 0.000 2.249 486 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.273 486 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.273 486 G C -0.051 174.856 174.900 0.012 0.000 1.036 486 G CA 0.522 45.619 45.100 -0.005 0.000 0.824 486 G HN 0.509 nan 8.290 nan 0.000 0.504 487 K N -1.866 118.534 120.400 -0.000 0.000 2.328 487 K HA 0.596 4.916 4.320 -0.001 0.000 0.246 487 K C 0.484 177.091 176.600 0.013 0.000 0.955 487 K CA -1.133 55.199 56.287 0.074 0.000 0.817 487 K CB 1.297 33.862 32.500 0.107 0.000 1.208 487 K HN -0.026 nan 8.250 nan 0.000 0.432 488 Y N 0.470 120.803 120.300 0.057 0.000 2.176 488 Y HA 0.113 4.663 4.550 -0.001 0.000 0.291 488 Y C 1.103 177.065 175.900 0.104 0.000 1.122 488 Y CA 1.084 59.219 58.100 0.059 0.000 1.128 488 Y CB 0.569 39.064 38.460 0.059 0.000 1.005 488 Y HN 0.788 nan 8.280 nan 0.000 0.509 489 G N -0.629 108.361 108.800 0.316 0.000 2.141 489 G HA2 0.482 4.442 3.960 -0.001 0.000 0.177 489 G HA3 0.482 4.442 3.960 -0.001 0.000 0.177 489 G C -1.515 173.656 174.900 0.452 0.000 1.510 489 G CA -0.455 44.863 45.100 0.364 0.000 1.082 489 G HN 0.434 nan 8.290 nan 0.000 0.622 490 A N 1.932 124.941 122.820 0.315 0.000 2.566 490 A HA 0.940 5.259 4.320 -0.001 0.000 0.292 490 A C -0.438 176.885 177.584 -0.436 0.000 1.112 490 A CA -0.670 51.373 52.037 0.010 0.000 0.707 490 A CB 1.992 20.999 19.000 0.011 0.000 1.302 490 A HN 0.963 nan 8.150 nan 0.000 0.409 491 Q N 0.444 119.731 119.800 -0.855 0.000 2.256 491 Q HA 0.409 4.748 4.340 -0.001 0.000 0.257 491 Q C -0.875 174.874 176.000 -0.418 0.000 0.936 491 Q CA -0.497 54.729 55.803 -0.961 0.000 0.903 491 Q CB 1.191 29.160 28.738 -1.281 0.000 1.263 491 Q HN 0.776 nan 8.270 nan 0.000 0.440 492 D N 1.918 122.148 120.400 -0.284 0.000 2.443 492 D HA -0.093 4.546 4.640 -0.001 0.000 0.239 492 D C 0.539 176.765 176.300 -0.123 0.000 1.136 492 D CA 0.231 54.145 54.000 -0.143 0.000 0.879 492 D CB 0.857 41.605 40.800 -0.086 0.000 1.195 492 D HN 0.538 nan 8.370 nan 0.000 0.443 493 D N 2.031 122.389 120.400 -0.069 0.000 2.123 493 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 493 D C 1.685 177.964 176.300 -0.035 0.000 0.992 493 D CA 0.957 54.931 54.000 -0.043 0.000 0.833 493 D CB 0.318 41.114 40.800 -0.007 0.000 0.954 493 D HN 0.238 nan 8.370 nan 0.000 0.455 494 V N 1.664 121.560 119.914 -0.029 0.000 2.339 494 V HA -0.168 3.951 4.120 -0.001 0.000 0.234 494 V C 1.959 178.040 176.094 -0.021 0.000 1.053 494 V CA 1.712 64.002 62.300 -0.017 0.000 1.042 494 V CB -0.664 31.154 31.823 -0.009 0.000 0.678 494 V HN 0.186 nan 8.190 nan 0.000 0.475 495 N N 1.284 119.969 118.700 -0.023 0.000 2.409 495 N HA 0.097 4.836 4.740 -0.001 0.000 0.179 495 N C 1.370 176.863 175.510 -0.028 0.000 1.032 495 N CA 1.144 54.184 53.050 -0.017 0.000 0.898 495 N CB -0.380 38.102 38.487 -0.007 0.000 0.971 495 N HN 0.664 nan 8.380 nan 0.000 0.441 496 G N -0.773 107.985 108.800 -0.069 0.000 2.182 496 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 496 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 496 G C -0.663 174.163 174.900 -0.123 0.000 1.042 496 G CA -0.193 44.836 45.100 -0.119 0.000 0.775 496 G HN 0.356 nan 8.290 nan 0.000 0.501 497 Q N -1.069 118.675 119.800 -0.094 0.000 2.288 497 Q HA 0.425 4.765 4.340 -0.001 0.000 0.254 497 Q C 0.155 176.111 176.000 -0.074 0.000 0.932 497 Q CA -0.154 55.638 55.803 -0.018 0.000 0.902 497 Q CB 0.882 29.630 28.738 0.016 0.000 1.203 497 Q HN 0.454 nan 8.270 nan 0.000 0.415 498 W N 2.580 123.894 121.300 0.022 0.000 2.381 498 W HA 0.180 4.839 4.660 -0.001 0.000 0.329 498 W C 0.784 177.316 176.519 0.021 0.000 1.157 498 W CA -0.073 57.286 57.345 0.024 0.000 1.240 498 W CB 0.731 30.201 29.460 0.016 0.000 1.199 498 W HN 0.646 nan 8.180 nan 0.000 0.579 499 N N 0.698 119.573 118.700 0.292 0.000 3.167 499 N HA 0.776 5.515 4.740 -0.001 0.000 0.323 499 N C 0.313 175.928 175.510 0.176 0.000 1.478 499 N CA -0.037 53.120 53.050 0.178 0.000 0.753 499 N CB 0.371 38.924 38.487 0.110 0.000 1.721 499 N HN 0.748 nan 8.380 nan 0.000 0.618 500 G N -0.498 108.363 108.800 0.102 0.000 2.598 500 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 500 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 500 G C 0.615 175.522 174.900 0.012 0.000 1.302 500 G CA 0.447 45.583 45.100 0.060 0.000 0.903 500 G HN 0.667 nan 8.290 nan 0.000 0.575 501 M N -0.451 119.126 119.600 -0.039 0.000 2.229 501 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 501 M C 2.754 179.005 176.300 -0.080 0.000 1.063 501 M CA 1.756 57.004 55.300 -0.087 0.000 1.114 501 M CB -0.434 32.082 32.600 -0.140 0.000 1.387 501 M HN 0.364 nan 8.290 nan 0.000 0.420 502 V N 0.211 120.107 119.914 -0.031 0.000 2.343 502 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 502 V C 2.431 178.452 176.094 -0.122 0.000 1.051 502 V CA 1.966 64.200 62.300 -0.109 0.000 1.036 502 V CB -0.700 31.083 31.823 -0.067 0.000 0.654 502 V HN 0.421 nan 8.190 nan 0.000 0.451 503 R N 0.593 121.097 120.500 0.007 0.000 2.096 503 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 503 R C 2.111 178.396 176.300 -0.025 0.000 1.127 503 R CA 1.685 57.803 56.100 0.030 0.000 0.968 503 R CB -0.485 29.886 30.300 0.119 0.000 0.861 503 R HN 0.628 nan 8.270 nan 0.000 0.440 504 E N 0.031 120.205 120.200 -0.044 0.000 2.077 504 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 504 E C 1.984 178.519 176.600 -0.109 0.000 0.989 504 E CA 1.589 57.952 56.400 -0.062 0.000 0.800 504 E CB -0.190 29.465 29.700 -0.075 0.000 0.746 504 E HN 0.341 nan 8.360 nan 0.000 0.452 505 L N 0.659 121.782 121.223 -0.167 0.000 2.027 505 L HA -0.175 4.165 4.340 -0.001 0.000 0.206 505 L C 2.531 179.238 176.870 -0.271 0.000 1.074 505 L CA 0.853 55.541 54.840 -0.253 0.000 0.745 505 L CB -0.387 41.496 42.059 -0.294 0.000 0.898 505 L HN 0.136 nan 8.230 nan 0.000 0.433 506 I N 0.171 120.621 120.570 -0.200 0.000 2.194 506 I HA -0.323 3.847 4.170 -0.001 0.000 0.246 506 I C 1.503 177.638 176.117 0.030 0.000 1.093 506 I CA 1.378 62.600 61.300 -0.130 0.000 1.355 506 I CB -0.302 37.614 38.000 -0.141 0.000 1.046 506 I HN 0.295 nan 8.210 nan 0.000 0.413 507 D N -0.914 119.506 120.400 0.034 0.000 2.340 507 D HA -0.010 4.630 4.640 -0.001 0.000 0.220 507 D C 0.096 176.511 176.300 0.191 0.000 1.039 507 D CA 0.327 54.391 54.000 0.107 0.000 0.866 507 D CB -0.145 40.685 40.800 0.051 0.000 0.913 507 D HN 0.323 nan 8.370 nan 0.000 0.523 508 H N -1.006 118.029 119.070 -0.059 0.000 2.903 508 H HA -0.142 4.413 4.556 -0.001 0.000 0.285 508 H C 0.800 176.098 175.328 -0.050 0.000 1.231 508 H CA 0.664 56.678 56.048 -0.057 0.000 1.135 508 H CB -1.803 27.932 29.762 -0.045 0.000 1.328 508 H HN 0.189 nan 8.280 nan 0.000 0.388 509 K N -0.656 119.750 120.400 0.010 0.000 2.393 509 K HA 0.544 4.863 4.320 -0.001 0.000 0.193 509 K C 0.760 177.334 176.600 -0.045 0.000 1.026 509 K CA 0.766 57.049 56.287 -0.007 0.000 1.064 509 K CB 0.918 33.414 32.500 -0.007 0.000 0.833 509 K HN 0.334 nan 8.250 nan 0.000 0.521 510 A N 0.437 123.203 122.820 -0.089 0.000 2.556 510 A HA 0.307 4.627 4.320 -0.001 0.000 0.294 510 A C -0.684 176.796 177.584 -0.174 0.000 1.091 510 A CA -0.770 51.193 52.037 -0.122 0.000 0.704 510 A CB 1.305 20.224 19.000 -0.135 0.000 1.300 510 A HN -0.059 nan 8.150 nan 0.000 0.406 511 D N -0.117 120.165 120.400 -0.196 0.000 2.262 511 D HA 0.192 4.831 4.640 -0.001 0.000 0.212 511 D C 0.112 176.233 176.300 -0.298 0.000 0.964 511 D CA 1.226 55.074 54.000 -0.254 0.000 0.875 511 D CB 0.317 40.926 40.800 -0.318 0.000 0.996 511 D HN 0.434 nan 8.370 nan 0.000 0.497 512 L N 0.091 121.142 121.223 -0.287 0.000 2.409 512 L HA 0.624 4.964 4.340 -0.001 0.000 0.262 512 L C -0.961 175.777 176.870 -0.220 0.000 0.992 512 L CA -1.105 53.572 54.840 -0.271 0.000 0.817 512 L CB 2.474 44.338 42.059 -0.325 0.000 1.350 512 L HN -0.241 nan 8.230 nan 0.000 0.411 513 A N 2.118 124.823 122.820 -0.191 0.000 2.304 513 A HA 0.775 5.094 4.320 -0.001 0.000 0.314 513 A C -0.844 176.679 177.584 -0.102 0.000 1.187 513 A CA -0.476 51.467 52.037 -0.158 0.000 0.810 513 A CB 1.338 20.245 19.000 -0.154 0.000 1.183 513 A HN 0.377 nan 8.150 nan 0.000 0.487 514 V N 2.004 121.843 119.914 -0.124 0.000 2.325 514 V HA 0.769 4.889 4.120 -0.001 0.000 0.280 514 V C 0.227 176.263 176.094 -0.097 0.000 1.016 514 V CA 0.394 62.635 62.300 -0.097 0.000 0.818 514 V CB 0.403 32.117 31.823 -0.182 0.000 1.019 514 V HN 1.495 nan 8.190 nan 0.000 0.434 515 A N 6.272 129.092 122.820 0.001 0.000 2.566 515 A HA 0.862 5.181 4.320 -0.001 0.000 0.290 515 A C -3.056 174.472 177.584 -0.094 0.000 1.071 515 A CA -1.057 50.939 52.037 -0.068 0.000 0.658 515 A CB 1.650 20.564 19.000 -0.143 0.000 1.285 515 A HN 0.421 nan 8.150 nan 0.000 0.427 516 P HA 0.268 nan 4.420 nan 0.000 0.235 516 P C -0.750 176.074 177.300 -0.794 0.000 1.765 516 P CA 0.220 62.509 63.100 -1.352 0.000 1.034 516 P CB -0.448 30.172 31.700 -1.800 0.000 1.984 517 L N 1.701 122.786 121.223 -0.229 0.000 2.255 517 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 517 L C 0.145 177.123 176.870 0.179 0.000 1.046 517 L CA -0.840 54.089 54.840 0.149 0.000 0.816 517 L CB 0.627 42.874 42.059 0.314 0.000 1.197 517 L HN 0.138 nan 8.230 nan 0.000 0.427 518 A N 6.076 128.987 122.820 0.151 0.000 2.520 518 A HA 0.310 4.629 4.320 -0.001 0.000 0.245 518 A C 0.197 177.615 177.584 -0.277 0.000 1.072 518 A CA -0.151 51.905 52.037 0.032 0.000 0.761 518 A CB -0.379 18.620 19.000 -0.000 0.000 1.004 518 A HN 0.741 nan 8.150 nan 0.000 0.499 519 I N 3.355 123.580 120.570 -0.575 0.000 2.421 519 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 519 I C 0.894 176.729 176.117 -0.470 0.000 1.089 519 I CA 0.401 61.071 61.300 -1.050 0.000 1.354 519 I CB 0.165 37.672 38.000 -0.822 0.000 1.413 519 I HN 0.791 nan 8.210 nan 0.000 0.513 520 T N 1.689 116.066 114.554 -0.294 0.000 2.916 520 T HA 0.260 4.609 4.350 -0.001 0.000 0.292 520 T C 0.687 175.435 174.700 0.081 0.000 1.064 520 T CA -0.656 61.423 62.100 -0.035 0.000 1.011 520 T CB 1.408 70.312 68.868 0.060 0.000 1.152 520 T HN 0.475 nan 8.240 nan 0.000 0.510 521 Y N 2.102 122.408 120.300 0.009 0.000 2.081 521 Y HA -0.175 4.374 4.550 -0.001 0.000 0.280 521 Y C 2.380 178.339 175.900 0.098 0.000 1.163 521 Y CA 2.778 60.902 58.100 0.040 0.000 1.135 521 Y CB -0.671 37.803 38.460 0.023 0.000 0.970 521 Y HN 0.512 nan 8.280 nan 0.000 0.498 522 V N -1.124 118.975 119.914 0.307 0.000 2.515 522 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 522 V C 2.188 178.455 176.094 0.288 0.000 1.058 522 V CA 1.962 64.444 62.300 0.302 0.000 1.064 522 V CB -0.810 31.250 31.823 0.396 0.000 0.675 522 V HN 0.313 nan 8.190 nan 0.000 0.461 523 R N 0.383 121.042 120.500 0.264 0.000 2.090 523 R HA -0.069 4.270 4.340 -0.001 0.000 0.228 523 R C 2.391 178.742 176.300 0.085 0.000 1.110 523 R CA 1.495 57.684 56.100 0.149 0.000 0.973 523 R CB -0.349 30.174 30.300 0.371 0.000 0.869 523 R HN 0.574 nan 8.270 nan 0.000 0.440 524 E N 1.228 121.523 120.200 0.159 0.000 2.265 524 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 524 E C 1.117 177.677 176.600 -0.066 0.000 0.996 524 E CA 1.317 57.782 56.400 0.108 0.000 0.832 524 E CB 0.137 29.880 29.700 0.072 0.000 0.756 524 E HN 0.148 nan 8.360 nan 0.000 0.491 525 K N -0.803 119.517 120.400 -0.134 0.000 2.366 525 K HA -0.021 4.299 4.320 -0.001 0.000 0.198 525 K C 1.606 178.120 176.600 -0.142 0.000 1.044 525 K CA 1.064 57.261 56.287 -0.151 0.000 0.973 525 K CB 0.451 32.852 32.500 -0.165 0.000 0.767 525 K HN 0.210 nan 8.250 nan 0.000 0.475 526 V N -2.152 117.622 119.914 -0.233 0.000 3.539 526 V HA 0.291 4.410 4.120 -0.001 0.000 0.262 526 V C 0.528 176.412 176.094 -0.350 0.000 1.381 526 V CA -0.424 61.673 62.300 -0.338 0.000 1.060 526 V CB -0.302 31.131 31.823 -0.651 0.000 0.842 526 V HN 0.148 nan 8.190 nan 0.000 0.445 527 I N -2.677 117.687 120.570 -0.345 0.000 3.322 527 I HA 0.782 4.951 4.170 -0.001 0.000 0.313 527 I C -1.447 174.492 176.117 -0.296 0.000 1.129 527 I CA -0.847 60.240 61.300 -0.355 0.000 0.963 527 I CB 2.056 39.762 38.000 -0.490 0.000 1.273 527 I HN -0.188 nan 8.210 nan 0.000 0.473 528 D N 1.037 121.248 120.400 -0.315 0.000 2.228 528 D HA 0.587 5.227 4.640 -0.001 0.000 0.247 528 D C -1.387 174.714 176.300 -0.331 0.000 0.995 528 D CA 0.189 54.068 54.000 -0.202 0.000 0.903 528 D CB 1.996 42.728 40.800 -0.113 0.000 1.205 528 D HN 0.322 nan 8.370 nan 0.000 0.459 529 F N 0.227 120.153 119.950 -0.040 0.000 2.551 529 F HA 0.250 4.777 4.527 -0.001 0.000 0.316 529 F C 0.986 176.789 175.800 0.005 0.000 1.089 529 F CA -0.850 57.142 58.000 -0.015 0.000 0.915 529 F CB 1.591 40.582 39.000 -0.016 0.000 1.186 529 F HN 0.149 nan 8.300 nan 0.000 0.456 530 S N 2.241 118.082 115.700 0.235 0.000 2.596 530 S HA 0.278 4.747 4.470 -0.001 0.000 0.260 530 S C -0.012 174.685 174.600 0.162 0.000 1.336 530 S CA -0.956 57.349 58.200 0.176 0.000 0.993 530 S CB 0.472 63.786 63.200 0.190 0.000 0.923 530 S HN 0.509 nan 8.310 nan 0.000 0.567 531 K N 1.353 121.821 120.400 0.114 0.000 2.440 531 K HA 0.150 4.469 4.320 -0.001 0.000 0.270 531 K C -2.463 174.186 176.600 0.083 0.000 0.980 531 K CA -1.022 55.309 56.287 0.074 0.000 0.953 531 K CB -0.485 32.052 32.500 0.062 0.000 0.925 531 K HN 0.483 nan 8.250 nan 0.000 0.497 532 P HA -0.013 nan 4.420 nan 0.000 0.271 532 P C 0.023 177.338 177.300 0.025 0.000 1.216 532 P CA 0.042 63.092 63.100 -0.084 0.000 0.771 532 P CB 0.126 31.733 31.700 -0.155 0.000 0.864 533 F N 0.619 120.645 119.950 0.128 0.000 2.749 533 F HA 0.499 5.026 4.527 -0.001 0.000 0.300 533 F C 0.482 176.382 175.800 0.166 0.000 1.103 533 F CA -0.118 57.984 58.000 0.169 0.000 1.342 533 F CB 0.061 39.203 39.000 0.237 0.000 1.098 533 F HN 0.094 nan 8.300 nan 0.000 0.586 534 M N 0.368 119.878 119.600 -0.150 0.000 2.465 534 M HA 0.445 4.924 4.480 -0.001 0.000 0.284 534 M C -1.497 174.615 176.300 -0.313 0.000 1.212 534 M CA -0.275 54.944 55.300 -0.135 0.000 0.910 534 M CB 2.491 35.061 32.600 -0.049 0.000 1.725 534 M HN -0.078 nan 8.290 nan 0.000 0.477 535 T N 4.569 118.967 114.554 -0.259 0.000 2.885 535 T HA 0.895 5.244 4.350 -0.001 0.000 0.285 535 T C -0.934 173.582 174.700 -0.307 0.000 1.019 535 T CA -0.640 61.288 62.100 -0.287 0.000 1.010 535 T CB 1.437 70.192 68.868 -0.188 0.000 1.022 535 T HN 0.652 nan 8.240 nan 0.000 0.466 536 L N -0.556 120.468 121.223 -0.333 0.000 2.947 536 L HA 1.035 5.375 4.340 -0.001 0.000 0.272 536 L C -0.644 176.064 176.870 -0.270 0.000 1.071 536 L CA -1.090 53.567 54.840 -0.305 0.000 0.987 536 L CB 1.225 43.033 42.059 -0.417 0.000 1.577 536 L HN 0.855 nan 8.230 nan 0.000 0.373 537 G N -0.312 108.345 108.800 -0.238 0.000 2.646 537 G HA2 0.596 4.555 3.960 -0.001 0.000 0.291 537 G HA3 0.596 4.555 3.960 -0.001 0.000 0.291 537 G C -1.539 173.217 174.900 -0.240 0.000 1.445 537 G CA -0.932 44.016 45.100 -0.254 0.000 0.814 537 G HN 0.707 nan 8.290 nan 0.000 0.495 538 I N 1.186 121.562 120.570 -0.323 0.000 2.648 538 I HA 0.402 4.571 4.170 -0.001 0.000 0.284 538 I C 0.847 176.833 176.117 -0.219 0.000 1.153 538 I CA 0.495 61.621 61.300 -0.290 0.000 1.426 538 I CB 1.357 39.089 38.000 -0.446 0.000 1.381 538 I HN 0.449 nan 8.210 nan 0.000 0.571 539 S N 5.642 121.261 115.700 -0.136 0.000 2.880 539 S HA 0.677 5.146 4.470 -0.001 0.000 0.308 539 S C -0.944 173.621 174.600 -0.058 0.000 1.195 539 S CA -0.671 57.477 58.200 -0.086 0.000 0.866 539 S CB 1.178 64.345 63.200 -0.054 0.000 1.254 539 S HN 0.390 nan 8.310 nan 0.000 0.571 540 I N 2.337 122.893 120.570 -0.023 0.000 2.406 540 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 540 I C -1.035 175.123 176.117 0.068 0.000 0.999 540 I CA -0.660 60.636 61.300 -0.007 0.000 1.124 540 I CB 1.723 39.705 38.000 -0.029 0.000 1.289 540 I HN 0.400 nan 8.210 nan 0.000 0.441 541 L N 8.366 129.663 121.223 0.123 0.000 2.264 541 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 541 L C -1.214 175.841 176.870 0.308 0.000 1.044 541 L CA 0.285 55.254 54.840 0.214 0.000 0.807 541 L CB 0.480 42.711 42.059 0.287 0.000 1.192 541 L HN 0.501 nan 8.230 nan 0.000 0.425 542 Y N 3.982 124.336 120.300 0.090 0.000 2.900 542 Y HA 0.576 5.125 4.550 -0.001 0.000 0.318 542 Y C -0.743 175.198 175.900 0.067 0.000 1.457 542 Y CA -1.413 56.733 58.100 0.077 0.000 1.082 542 Y CB 1.287 39.770 38.460 0.039 0.000 1.419 542 Y HN 0.565 nan 8.280 nan 0.000 0.459 543 R N 1.920 122.063 120.500 -0.596 0.000 2.500 543 R HA 0.444 4.783 4.340 -0.001 0.000 0.277 543 R C -0.542 175.605 176.300 -0.255 0.000 1.026 543 R CA -0.965 54.895 56.100 -0.399 0.000 1.058 543 R CB 1.159 31.169 30.300 -0.484 0.000 1.078 543 R HN 0.501 nan 8.270 nan 0.000 0.509 668 I N 1.627 122.252 120.570 0.093 0.000 2.452 668 I HA 0.163 4.333 4.170 -0.001 0.000 0.287 668 I C 0.533 176.680 176.117 0.051 0.000 1.079 668 I CA 0.547 61.877 61.300 0.051 0.000 1.387 668 I CB 1.092 39.110 38.000 0.030 0.000 1.404 668 I HN 0.055 nan 8.210 nan 0.000 0.522 669 D N 3.161 123.567 120.400 0.010 0.000 2.525 669 D HA 0.109 4.748 4.640 -0.001 0.000 0.231 669 D C -0.043 176.256 176.300 -0.002 0.000 1.216 669 D CA 0.207 54.216 54.000 0.015 0.000 0.813 669 D CB 0.763 41.571 40.800 0.013 0.000 1.108 669 D HN 0.624 nan 8.370 nan 0.000 0.524 670 S N -1.930 113.754 115.700 -0.026 0.000 2.615 670 S HA 0.569 5.039 4.470 -0.001 0.000 0.268 670 S C 0.879 175.446 174.600 -0.056 0.000 1.146 670 S CA -0.254 57.932 58.200 -0.024 0.000 0.818 670 S CB 0.753 63.945 63.200 -0.013 0.000 1.111 670 S HN -0.077 nan 8.310 nan 0.000 0.465 671 A N 0.671 123.485 122.820 -0.010 0.000 1.972 671 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 671 A C 1.653 179.192 177.584 -0.075 0.000 1.169 671 A CA 2.364 54.392 52.037 -0.015 0.000 0.635 671 A CB -1.421 17.717 19.000 0.230 0.000 0.810 671 A HN 0.955 nan 8.150 nan 0.000 0.446 672 D N -0.090 120.280 120.400 -0.050 0.000 2.117 672 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 672 D C 1.251 177.491 176.300 -0.099 0.000 0.987 672 D CA 1.508 55.462 54.000 -0.076 0.000 0.829 672 D CB -0.140 40.622 40.800 -0.064 0.000 0.961 672 D HN 0.366 nan 8.370 nan 0.000 0.460 673 D N -0.182 120.160 120.400 -0.098 0.000 2.133 673 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 673 D C 2.226 178.425 176.300 -0.168 0.000 0.997 673 D CA 0.676 54.613 54.000 -0.105 0.000 0.840 673 D CB -0.308 40.442 40.800 -0.083 0.000 0.947 673 D HN 0.339 nan 8.370 nan 0.000 0.452 674 L N 0.450 121.509 121.223 -0.274 0.000 2.056 674 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 674 L C 2.527 179.148 176.870 -0.414 0.000 1.078 674 L CA 1.048 55.614 54.840 -0.458 0.000 0.749 674 L CB -0.455 41.108 42.059 -0.827 0.000 0.901 674 L HN -0.022 nan 8.230 nan 0.000 0.433 675 A N 1.050 123.677 122.820 -0.322 0.000 1.972 675 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 675 A C 2.151 179.699 177.584 -0.059 0.000 1.169 675 A CA 1.799 53.745 52.037 -0.152 0.000 0.635 675 A CB -0.421 18.539 19.000 -0.065 0.000 0.810 675 A HN 0.556 nan 8.150 nan 0.000 0.446 676 K N -0.519 119.837 120.400 -0.072 0.000 2.404 676 K HA 0.108 4.427 4.320 -0.001 0.000 0.194 676 K C 0.200 176.786 176.600 -0.023 0.000 1.023 676 K CA 0.234 56.501 56.287 -0.033 0.000 1.094 676 K CB -0.020 32.460 32.500 -0.034 0.000 0.841 676 K HN 0.627 nan 8.250 nan 0.000 0.523 677 Q N -0.350 119.426 119.800 -0.041 0.000 2.587 677 Q HA 0.346 4.685 4.340 -0.001 0.000 0.293 677 Q C 0.234 176.220 176.000 -0.022 0.000 1.083 677 Q CA -0.730 55.061 55.803 -0.020 0.000 0.792 677 Q CB 1.534 30.255 28.738 -0.028 0.000 1.484 677 Q HN 0.040 nan 8.270 nan 0.000 0.446 678 T N -4.493 110.073 114.554 0.021 0.000 3.080 678 T HA 0.209 4.558 4.350 -0.001 0.000 0.280 678 T C 1.080 175.842 174.700 0.102 0.000 0.926 678 T CA 0.118 62.264 62.100 0.077 0.000 0.883 678 T CB -0.000 68.996 68.868 0.213 0.000 1.194 678 T HN 0.594 nan 8.240 nan 0.000 0.541 679 K N 1.457 121.896 120.400 0.066 0.000 2.026 679 K HA 0.083 4.402 4.320 -0.001 0.000 0.208 679 K C 0.306 176.960 176.600 0.091 0.000 1.048 679 K CA 0.941 57.274 56.287 0.076 0.000 0.929 679 K CB -0.278 32.258 32.500 0.060 0.000 0.713 679 K HN 0.481 nan 8.250 nan 0.000 0.439 680 I N 2.895 123.502 120.570 0.062 0.000 2.322 680 I HA 0.051 4.221 4.170 -0.001 0.000 0.292 680 I C -0.079 176.076 176.117 0.064 0.000 1.060 680 I CA -0.287 61.055 61.300 0.069 0.000 1.309 680 I CB 1.195 39.185 38.000 -0.017 0.000 1.415 680 I HN 0.177 nan 8.210 nan 0.000 0.492 681 E N 6.233 126.522 120.200 0.149 0.000 2.392 681 E HA 0.341 4.691 4.350 -0.001 0.000 0.259 681 E C -1.309 175.283 176.600 -0.014 0.000 1.108 681 E CA -0.209 56.293 56.400 0.170 0.000 0.916 681 E CB 1.056 30.973 29.700 0.361 0.000 0.989 681 E HN 0.518 nan 8.360 nan 0.000 0.432 682 Y N -2.019 118.204 120.300 -0.129 0.000 2.581 682 Y HA 0.716 5.266 4.550 -0.001 0.000 0.337 682 Y C -0.261 175.578 175.900 -0.101 0.000 1.108 682 Y CA -0.886 56.931 58.100 -0.473 0.000 1.033 682 Y CB 1.339 39.536 38.460 -0.438 0.000 1.318 682 Y HN 0.607 nan 8.280 nan 0.000 0.459 683 G N 0.124 108.951 108.800 0.045 0.000 2.570 683 G HA2 0.836 4.795 3.960 -0.001 0.000 0.310 683 G HA3 0.836 4.795 3.960 -0.001 0.000 0.310 683 G C -1.939 173.153 174.900 0.321 0.000 1.266 683 G CA -0.395 44.864 45.100 0.265 0.000 0.825 683 G HN 1.521 nan 8.290 nan 0.000 0.483 684 A N -1.576 121.477 122.820 0.388 0.000 2.588 684 A HA 0.761 5.080 4.320 -0.001 0.000 0.290 684 A C -0.895 176.955 177.584 0.444 0.000 1.136 684 A CA -0.387 51.829 52.037 0.299 0.000 0.681 684 A CB 0.959 20.038 19.000 0.131 0.000 1.282 684 A HN 1.585 nan 8.150 nan 0.000 0.421 685 V N 1.702 121.836 119.914 0.367 0.000 2.585 685 V HA 0.134 4.254 4.120 -0.001 0.000 0.296 685 V C 0.867 177.091 176.094 0.217 0.000 1.035 685 V CA 0.120 62.603 62.300 0.305 0.000 1.084 685 V CB 0.798 32.764 31.823 0.240 0.000 0.953 685 V HN 0.884 nan 8.190 nan 0.000 0.483 686 E N 4.065 124.383 120.200 0.196 0.000 2.384 686 E HA -0.002 4.347 4.350 -0.001 0.000 0.266 686 E C 0.104 176.791 176.600 0.145 0.000 1.012 686 E CA -0.094 56.411 56.400 0.175 0.000 0.901 686 E CB 0.240 30.027 29.700 0.145 0.000 0.967 686 E HN 0.792 nan 8.360 nan 0.000 0.435 687 D N 1.666 122.148 120.400 0.138 0.000 3.076 687 D HA -0.150 4.489 4.640 -0.001 0.000 0.218 687 D C 0.076 176.429 176.300 0.089 0.000 1.156 687 D CA 1.274 55.334 54.000 0.099 0.000 0.921 687 D CB -1.438 39.415 40.800 0.088 0.000 1.113 687 D HN 0.557 nan 8.370 nan 0.000 0.418 688 G N -0.848 108.003 108.800 0.085 0.000 2.557 688 G HA2 0.569 4.528 3.960 -0.001 0.000 0.302 688 G HA3 0.569 4.528 3.960 -0.001 0.000 0.302 688 G C 1.237 176.163 174.900 0.044 0.000 1.311 688 G CA 0.151 45.279 45.100 0.045 0.000 1.030 688 G HN 0.178 nan 8.290 nan 0.000 0.509 689 A N -1.150 121.680 122.820 0.016 0.000 1.972 689 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 689 A C 2.400 180.004 177.584 0.034 0.000 1.169 689 A CA 2.475 54.525 52.037 0.022 0.000 0.635 689 A CB -0.854 18.142 19.000 -0.008 0.000 0.810 689 A HN 0.550 nan 8.150 nan 0.000 0.446 690 T N -0.523 114.053 114.554 0.036 0.000 2.737 690 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 690 T C 1.964 176.834 174.700 0.284 0.000 1.038 690 T CA 1.479 63.639 62.100 0.101 0.000 1.144 690 T CB -0.254 68.648 68.868 0.056 0.000 0.866 690 T HN 0.461 nan 8.240 nan 0.000 0.434 691 M N 0.912 120.639 119.600 0.212 0.000 2.117 691 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 691 M C 2.208 178.524 176.300 0.027 0.000 1.065 691 M CA 1.519 56.951 55.300 0.220 0.000 1.114 691 M CB -0.520 32.195 32.600 0.192 0.000 1.361 691 M HN 0.215 nan 8.290 nan 0.000 0.408 692 T N 0.522 115.073 114.554 -0.005 0.000 2.788 692 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 692 T C 1.296 175.915 174.700 -0.137 0.000 1.044 692 T CA 1.588 63.623 62.100 -0.108 0.000 1.139 692 T CB -0.555 68.293 68.868 -0.032 0.000 0.867 692 T HN 0.505 nan 8.240 nan 0.000 0.454 693 F N 1.283 121.117 119.950 -0.193 0.000 2.091 693 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 693 F C 1.680 177.253 175.800 -0.378 0.000 1.103 693 F CA 1.373 59.185 58.000 -0.313 0.000 1.228 693 F CB -0.540 38.201 39.000 -0.431 0.000 0.984 693 F HN 0.117 nan 8.300 nan 0.000 0.477 694 F N 0.801 120.638 119.950 -0.188 0.000 2.186 694 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 694 F C 2.529 178.003 175.800 -0.543 0.000 1.090 694 F CA 1.734 59.595 58.000 -0.231 0.000 1.307 694 F CB -0.815 38.282 39.000 0.161 0.000 1.019 694 F HN -0.085 nan 8.300 nan 0.000 0.489 695 K N 0.342 120.237 120.400 -0.841 0.000 2.147 695 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 695 K C 1.641 177.842 176.600 -0.665 0.000 1.049 695 K CA 1.187 56.592 56.287 -1.470 0.000 0.936 695 K CB 0.093 31.785 32.500 -1.348 0.000 0.722 695 K HN 0.035 nan 8.250 nan 0.000 0.446 696 K N 0.352 120.466 120.400 -0.477 0.000 2.361 696 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 696 K C 0.558 176.963 176.600 -0.326 0.000 1.032 696 K CA 0.027 56.115 56.287 -0.331 0.000 1.048 696 K CB 0.660 32.990 32.500 -0.284 0.000 0.842 696 K HN -0.015 nan 8.250 nan 0.000 0.526 697 S N 1.318 116.760 115.700 -0.431 0.000 2.560 697 S HA 0.050 4.520 4.470 -0.001 0.000 0.284 697 S C 0.686 175.186 174.600 -0.168 0.000 1.327 697 S CA 0.185 58.150 58.200 -0.391 0.000 1.055 697 S CB 0.536 63.442 63.200 -0.491 0.000 0.868 697 S HN 0.139 nan 8.310 nan 0.000 0.506 698 K N 3.052 123.375 120.400 -0.128 0.000 2.387 698 K HA 0.268 4.587 4.320 -0.001 0.000 0.203 698 K C -0.415 176.154 176.600 -0.051 0.000 1.030 698 K CA -0.266 55.980 56.287 -0.067 0.000 1.099 698 K CB 0.328 32.788 32.500 -0.067 0.000 0.863 698 K HN 0.490 nan 8.250 nan 0.000 0.529 699 I N 1.370 121.909 120.570 -0.053 0.000 2.416 699 I HA -0.011 4.158 4.170 -0.001 0.000 0.288 699 I C 1.882 177.942 176.117 -0.095 0.000 1.051 699 I CA 0.357 61.608 61.300 -0.081 0.000 1.375 699 I CB 1.178 39.115 38.000 -0.104 0.000 1.407 699 I HN 0.068 nan 8.210 nan 0.000 0.516 700 S N 4.704 120.345 115.700 -0.099 0.000 2.380 700 S HA -0.247 4.223 4.470 -0.001 0.000 0.229 700 S C 1.855 176.411 174.600 -0.074 0.000 1.050 700 S CA 2.716 60.876 58.200 -0.067 0.000 1.100 700 S CB -0.024 63.135 63.200 -0.068 0.000 0.984 700 S HN 0.816 nan 8.310 nan 0.000 0.434 701 T N 0.582 115.016 114.554 -0.201 0.000 2.684 701 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 701 T C 1.525 176.224 174.700 -0.002 0.000 1.036 701 T CA 1.906 63.886 62.100 -0.200 0.000 1.148 701 T CB -0.522 68.098 68.868 -0.412 0.000 0.863 701 T HN 0.577 nan 8.240 nan 0.000 0.436 702 Y N 1.215 121.606 120.300 0.153 0.000 2.395 702 Y HA 0.082 4.631 4.550 -0.001 0.000 0.293 702 Y C 2.403 178.490 175.900 0.311 0.000 1.123 702 Y CA -0.553 57.728 58.100 0.301 0.000 1.227 702 Y CB -0.755 37.765 38.460 0.100 0.000 1.012 702 Y HN 0.200 nan 8.280 nan 0.000 0.552 703 D N 0.728 121.292 120.400 0.273 0.000 2.097 703 D HA -0.183 4.457 4.640 -0.001 0.000 0.195 703 D C 1.925 178.389 176.300 0.273 0.000 0.989 703 D CA 1.237 55.381 54.000 0.240 0.000 0.827 703 D CB 0.112 40.983 40.800 0.117 0.000 0.966 703 D HN 0.269 nan 8.370 nan 0.000 0.456 704 K N -0.497 120.028 120.400 0.208 0.000 2.057 704 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 704 K C 2.421 179.190 176.600 0.281 0.000 1.049 704 K CA 0.979 57.380 56.287 0.191 0.000 0.931 704 K CB -0.006 32.567 32.500 0.121 0.000 0.714 704 K HN 0.186 nan 8.250 nan 0.000 0.440 705 M N -0.668 119.146 119.600 0.357 0.000 2.175 705 M HA -0.200 4.279 4.480 -0.001 0.000 0.264 705 M C 2.017 178.591 176.300 0.457 0.000 1.063 705 M CA 1.382 56.947 55.300 0.441 0.000 1.119 705 M CB -0.343 32.474 32.600 0.362 0.000 1.377 705 M HN 0.412 nan 8.290 nan 0.000 0.415 706 W N 1.177 122.643 121.300 0.278 0.000 2.388 706 W HA -0.170 4.490 4.660 -0.001 0.000 0.294 706 W C 2.149 178.756 176.519 0.147 0.000 1.212 706 W CA 1.403 58.871 57.345 0.205 0.000 1.271 706 W CB -0.052 29.537 29.460 0.215 0.000 1.126 706 W HN 0.224 nan 8.180 nan 0.000 0.535 707 A N 0.529 123.374 122.820 0.043 0.000 1.902 707 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 707 A C 1.825 179.328 177.584 -0.136 0.000 1.181 707 A CA 1.673 53.644 52.037 -0.111 0.000 0.623 707 A CB -1.544 17.478 19.000 0.036 0.000 0.818 707 A HN 0.460 nan 8.150 nan 0.000 0.443 708 F N 0.212 120.086 119.950 -0.127 0.000 2.075 708 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 708 F C 2.330 177.951 175.800 -0.299 0.000 1.113 708 F CA 2.155 60.047 58.000 -0.181 0.000 1.218 708 F CB -0.283 38.634 39.000 -0.138 0.000 0.984 708 F HN 0.151 nan 8.300 nan 0.000 0.472 709 M N 0.174 119.697 119.600 -0.129 0.000 2.067 709 M HA -0.204 4.275 4.480 -0.001 0.000 0.260 709 M C 2.456 178.459 176.300 -0.494 0.000 1.069 709 M CA 2.124 57.269 55.300 -0.259 0.000 1.117 709 M CB -0.744 31.838 32.600 -0.029 0.000 1.334 709 M HN 0.377 nan 8.290 nan 0.000 0.407 710 S N -0.163 115.031 115.700 -0.843 0.000 2.423 710 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 710 S C 1.836 176.143 174.600 -0.489 0.000 1.014 710 S CA 1.307 58.983 58.200 -0.873 0.000 0.965 710 S CB -0.784 61.585 63.200 -1.385 0.000 0.785 710 S HN 0.562 nan 8.310 nan 0.000 0.495 711 S N 1.002 116.431 115.700 -0.452 0.000 2.562 711 S HA 0.206 4.675 4.470 -0.001 0.000 0.221 711 S C 1.216 175.611 174.600 -0.342 0.000 0.975 711 S CA -0.367 57.630 58.200 -0.337 0.000 0.918 711 S CB -0.231 62.789 63.200 -0.300 0.000 0.772 711 S HN 0.585 nan 8.310 nan 0.000 0.531 712 R N 0.003 120.259 120.500 -0.406 0.000 2.668 712 R HA 0.384 4.723 4.340 -0.001 0.000 0.435 712 R C 1.269 177.427 176.300 -0.237 0.000 1.059 712 R CA -0.345 55.541 56.100 -0.356 0.000 1.073 712 R CB 0.258 30.230 30.300 -0.546 0.000 1.401 712 R HN 0.243 nan 8.270 nan 0.000 0.590 713 R N 0.856 121.236 120.500 -0.199 0.000 2.112 713 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 713 R C 1.575 177.840 176.300 -0.058 0.000 1.137 713 R CA 1.559 57.594 56.100 -0.109 0.000 0.944 713 R CB -0.081 30.171 30.300 -0.081 0.000 0.857 713 R HN 0.201 nan 8.270 nan 0.000 0.435 714 Q N 0.097 119.858 119.800 -0.065 0.000 2.234 714 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 714 Q C 2.073 178.046 176.000 -0.044 0.000 0.980 714 Q CA 2.018 57.795 55.803 -0.043 0.000 0.869 714 Q CB -0.111 28.599 28.738 -0.047 0.000 0.912 714 Q HN 0.465 nan 8.270 nan 0.000 0.436 715 S N -0.798 114.863 115.700 -0.065 0.000 2.483 715 S HA 0.037 4.506 4.470 -0.001 0.000 0.221 715 S C 1.784 176.372 174.600 -0.021 0.000 1.030 715 S CA 0.500 58.666 58.200 -0.056 0.000 0.925 715 S CB 0.093 63.246 63.200 -0.078 0.000 0.795 715 S HN 0.233 nan 8.310 nan 0.000 0.511 716 V N -1.736 118.181 119.914 0.006 0.000 3.562 716 V HA 0.519 4.638 4.120 -0.001 0.000 0.270 716 V C 0.162 176.386 176.094 0.217 0.000 1.418 716 V CA -0.436 61.955 62.300 0.153 0.000 1.033 716 V CB -0.381 31.548 31.823 0.176 0.000 0.820 716 V HN 0.334 nan 8.190 nan 0.000 0.441 717 L N 2.809 124.108 121.223 0.127 0.000 2.312 717 L HA 0.686 5.026 4.340 -0.001 0.000 0.281 717 L C 0.020 176.972 176.870 0.137 0.000 1.070 717 L CA -0.544 54.403 54.840 0.177 0.000 0.805 717 L CB 1.650 43.798 42.059 0.149 0.000 1.174 717 L HN 0.317 nan 8.230 nan 0.000 0.434 718 V N 0.427 120.450 119.914 0.181 0.000 3.166 718 V HA 0.464 4.584 4.120 -0.001 0.000 0.317 718 V C 0.321 176.489 176.094 0.123 0.000 1.136 718 V CA -0.834 61.525 62.300 0.098 0.000 1.035 718 V CB 1.957 33.788 31.823 0.012 0.000 1.110 718 V HN 0.723 nan 8.190 nan 0.000 0.450 719 K N 0.702 121.151 120.400 0.082 0.000 2.361 719 K HA 0.336 4.655 4.320 -0.001 0.000 0.194 719 K C 0.343 177.016 176.600 0.121 0.000 1.032 719 K CA 0.862 57.208 56.287 0.098 0.000 1.048 719 K CB 0.529 33.071 32.500 0.070 0.000 0.842 719 K HN 0.959 nan 8.250 nan 0.000 0.526 720 S N -1.259 114.513 115.700 0.120 0.000 2.565 720 S HA 0.258 4.728 4.470 -0.001 0.000 0.269 720 S C 0.072 174.775 174.600 0.173 0.000 1.153 720 S CA -0.978 57.309 58.200 0.145 0.000 0.835 720 S CB 1.126 64.391 63.200 0.108 0.000 1.122 720 S HN -0.143 nan 8.310 nan 0.000 0.462 721 N N 1.218 120.062 118.700 0.241 0.000 2.094 721 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 721 N C 1.514 177.107 175.510 0.138 0.000 1.023 721 N CA 1.971 55.218 53.050 0.328 0.000 0.857 721 N CB -0.589 38.092 38.487 0.322 0.000 1.013 721 N HN 0.845 nan 8.380 nan 0.000 0.426 722 E N 1.384 121.643 120.200 0.098 0.000 2.085 722 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 722 E C 1.803 178.377 176.600 -0.044 0.000 0.994 722 E CA 1.346 57.775 56.400 0.048 0.000 0.801 722 E CB -0.248 29.488 29.700 0.059 0.000 0.743 722 E HN 0.460 nan 8.360 nan 0.000 0.453 723 E N -0.908 119.248 120.200 -0.073 0.000 2.051 723 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 723 E C 2.053 178.462 176.600 -0.318 0.000 0.991 723 E CA 1.251 57.564 56.400 -0.145 0.000 0.799 723 E CB -0.585 29.055 29.700 -0.100 0.000 0.748 723 E HN 0.387 nan 8.360 nan 0.000 0.449 724 G N 1.285 109.737 108.800 -0.579 0.000 2.446 724 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 724 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 724 G C 1.597 176.089 174.900 -0.680 0.000 1.168 724 G CA 1.128 45.467 45.100 -1.269 0.000 0.771 724 G HN 0.271 nan 8.290 nan 0.000 0.551 725 I N 0.241 120.602 120.570 -0.349 0.000 2.163 725 I HA -0.218 3.951 4.170 -0.001 0.000 0.243 725 I C 3.041 179.135 176.117 -0.040 0.000 1.085 725 I CA 1.114 62.391 61.300 -0.038 0.000 1.347 725 I CB -0.174 37.866 38.000 0.067 0.000 1.044 725 I HN 0.119 nan 8.210 nan 0.000 0.408 726 Q N 0.258 120.007 119.800 -0.086 0.000 2.084 726 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 726 Q C 2.281 178.227 176.000 -0.090 0.000 0.978 726 Q CA 1.490 57.252 55.803 -0.068 0.000 0.844 726 Q CB -0.486 28.209 28.738 -0.071 0.000 0.898 726 Q HN 0.384 nan 8.270 nan 0.000 0.426 727 R N 0.291 120.679 120.500 -0.187 0.000 2.096 727 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 727 R C 2.155 178.434 176.300 -0.036 0.000 1.127 727 R CA 1.077 57.021 56.100 -0.261 0.000 0.968 727 R CB -0.414 29.463 30.300 -0.705 0.000 0.861 727 R HN 0.073 nan 8.270 nan 0.000 0.440 728 V N 0.661 120.650 119.914 0.125 0.000 2.407 728 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 728 V C 2.129 178.300 176.094 0.128 0.000 1.055 728 V CA 1.736 64.192 62.300 0.260 0.000 1.049 728 V CB -0.397 31.594 31.823 0.280 0.000 0.662 728 V HN 0.339 nan 8.190 nan 0.000 0.455 729 L N 0.265 121.524 121.223 0.060 0.000 2.418 729 L HA -0.019 4.320 4.340 -0.001 0.000 0.218 729 L C 2.093 178.974 176.870 0.017 0.000 1.125 729 L CA 1.622 56.480 54.840 0.030 0.000 0.835 729 L CB -0.346 41.721 42.059 0.014 0.000 0.953 729 L HN 0.600 nan 8.230 nan 0.000 0.454 730 T N -5.508 109.054 114.554 0.013 0.000 3.058 730 T HA 0.216 4.565 4.350 -0.001 0.000 0.278 730 T C 0.412 175.120 174.700 0.014 0.000 0.974 730 T CA 0.174 62.275 62.100 0.002 0.000 0.893 730 T CB 0.328 69.185 68.868 -0.019 0.000 1.138 730 T HN 0.204 nan 8.240 nan 0.000 0.529 731 S N -0.066 115.661 115.700 0.045 0.000 2.705 731 S HA 0.567 5.037 4.470 -0.001 0.000 0.280 731 S C -1.842 172.854 174.600 0.160 0.000 1.174 731 S CA -0.747 57.500 58.200 0.078 0.000 0.823 731 S CB 1.505 64.735 63.200 0.049 0.000 1.162 731 S HN -0.031 nan 8.310 nan 0.000 0.487 732 D N 1.017 121.529 120.400 0.187 0.000 2.483 732 D HA 0.398 5.038 4.640 -0.001 0.000 0.220 732 D C -1.436 175.091 176.300 0.378 0.000 1.173 732 D CA 0.233 54.392 54.000 0.264 0.000 0.964 732 D CB -0.582 40.340 40.800 0.203 0.000 1.046 732 D HN 0.508 nan 8.370 nan 0.000 0.517 733 Y N 1.462 121.938 120.300 0.293 0.000 2.479 733 Y HA 0.540 5.089 4.550 -0.001 0.000 0.338 733 Y C -1.539 174.555 175.900 0.324 0.000 1.055 733 Y CA -1.010 57.233 58.100 0.238 0.000 1.023 733 Y CB 1.509 40.066 38.460 0.162 0.000 1.287 733 Y HN 0.266 nan 8.280 nan 0.000 0.447 734 A N 5.496 128.160 122.820 -0.261 0.000 2.317 734 A HA 0.667 4.986 4.320 -0.001 0.000 0.327 734 A C -2.107 175.299 177.584 -0.297 0.000 1.178 734 A CA -0.452 51.467 52.037 -0.197 0.000 0.817 734 A CB 0.481 19.194 19.000 -0.479 0.000 1.189 734 A HN 0.607 nan 8.150 nan 0.000 0.489 735 F N 3.945 123.823 119.950 -0.119 0.000 2.426 735 F HA 0.471 4.998 4.527 -0.001 0.000 0.348 735 F C -0.662 175.154 175.800 0.026 0.000 1.124 735 F CA -1.670 56.331 58.000 0.001 0.000 1.008 735 F CB 1.176 40.328 39.000 0.253 0.000 1.139 735 F HN 0.336 nan 8.300 nan 0.000 0.452 736 L N 8.313 129.359 121.223 -0.294 0.000 2.325 736 L HA 0.335 4.674 4.340 -0.001 0.000 0.284 736 L C -0.138 176.376 176.870 -0.592 0.000 1.089 736 L CA 0.203 54.862 54.840 -0.302 0.000 0.836 736 L CB -0.027 41.938 42.059 -0.157 0.000 1.184 736 L HN 0.844 nan 8.230 nan 0.000 0.444 737 M N 1.500 120.853 119.600 -0.411 0.000 2.721 737 M HA 0.546 5.025 4.480 -0.001 0.000 0.271 737 M C -0.904 175.310 176.300 -0.143 0.000 1.259 737 M CA -0.933 54.136 55.300 -0.384 0.000 0.835 737 M CB 2.282 34.602 32.600 -0.466 0.000 1.689 737 M HN 0.207 nan 8.290 nan 0.000 0.470 738 E N 1.289 121.454 120.200 -0.058 0.000 2.338 738 E HA 0.162 4.511 4.350 -0.001 0.000 0.272 738 E C 0.683 177.312 176.600 0.049 0.000 1.029 738 E CA 0.170 56.562 56.400 -0.015 0.000 0.872 738 E CB 1.264 30.994 29.700 0.049 0.000 1.015 738 E HN 0.805 nan 8.360 nan 0.000 0.417 739 S N 1.867 117.565 115.700 -0.003 0.000 2.383 739 S HA -0.243 4.226 4.470 -0.001 0.000 0.229 739 S C 1.937 176.610 174.600 0.121 0.000 1.030 739 S CA 1.798 60.017 58.200 0.031 0.000 1.002 739 S CB -0.731 62.448 63.200 -0.036 0.000 0.829 739 S HN 0.698 nan 8.310 nan 0.000 0.467 740 T N 0.216 114.856 114.554 0.143 0.000 2.684 740 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 740 T C 1.912 176.962 174.700 0.583 0.000 1.036 740 T CA 2.000 64.282 62.100 0.305 0.000 1.148 740 T CB -1.582 67.506 68.868 0.367 0.000 0.863 740 T HN 0.485 nan 8.240 nan 0.000 0.436 741 T N 1.934 116.775 114.554 0.478 0.000 2.904 741 T HA 0.215 4.564 4.350 -0.001 0.000 0.267 741 T C 1.984 176.919 174.700 0.392 0.000 1.059 741 T CA 0.754 63.125 62.100 0.452 0.000 1.137 741 T CB -0.421 68.672 68.868 0.376 0.000 0.879 741 T HN 0.370 nan 8.240 nan 0.000 0.467 742 I N 1.255 122.001 120.570 0.293 0.000 2.208 742 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 742 I C 2.776 179.043 176.117 0.250 0.000 1.097 742 I CA 1.482 62.924 61.300 0.236 0.000 1.363 742 I CB -0.358 37.736 38.000 0.157 0.000 1.051 742 I HN 0.340 nan 8.210 nan 0.000 0.413 743 E N 0.940 121.324 120.200 0.306 0.000 2.110 743 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 743 E C 2.221 179.063 176.600 0.403 0.000 0.988 743 E CA 1.327 57.923 56.400 0.327 0.000 0.804 743 E CB -0.146 29.755 29.700 0.335 0.000 0.745 743 E HN 0.421 nan 8.360 nan 0.000 0.458 744 F N 0.897 121.032 119.950 0.308 0.000 2.095 744 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 744 F C 1.992 177.806 175.800 0.022 0.000 1.104 744 F CA 1.386 59.381 58.000 -0.009 0.000 1.232 744 F CB -0.417 38.386 39.000 -0.328 0.000 0.987 744 F HN -0.114 nan 8.300 nan 0.000 0.475 745 V N 0.388 120.318 119.914 0.026 0.000 2.307 745 V HA -0.305 3.814 4.120 -0.001 0.000 0.245 745 V C 2.615 178.667 176.094 -0.070 0.000 1.045 745 V CA 2.407 64.666 62.300 -0.069 0.000 1.024 745 V CB -1.435 30.457 31.823 0.116 0.000 0.651 745 V HN 0.614 nan 8.190 nan 0.000 0.449 746 T N -2.073 112.494 114.554 0.022 0.000 2.962 746 T HA -0.232 4.118 4.350 -0.001 0.000 0.270 746 T C 1.682 176.376 174.700 -0.011 0.000 1.088 746 T CA 1.312 63.425 62.100 0.022 0.000 1.127 746 T CB -0.350 68.555 68.868 0.061 0.000 0.883 746 T HN 0.529 nan 8.240 nan 0.000 0.493 747 Q N 0.310 120.090 119.800 -0.033 0.000 2.369 747 Q HA 0.115 4.454 4.340 -0.001 0.000 0.206 747 Q C 2.099 178.036 176.000 -0.105 0.000 0.963 747 Q CA 0.816 56.593 55.803 -0.044 0.000 0.894 747 Q CB 0.053 28.784 28.738 -0.013 0.000 0.965 747 Q HN 0.526 nan 8.270 nan 0.000 0.475 748 R N -0.647 119.751 120.500 -0.170 0.000 2.419 748 R HA 0.178 4.517 4.340 -0.001 0.000 0.235 748 R C -0.253 175.985 176.300 -0.104 0.000 0.899 748 R CA 0.038 56.035 56.100 -0.172 0.000 1.048 748 R CB 0.853 30.972 30.300 -0.301 0.000 1.182 748 R HN 0.040 nan 8.270 nan 0.000 0.544 749 N N 0.215 118.870 118.700 -0.075 0.000 2.623 749 N HA 0.108 4.847 4.740 -0.001 0.000 0.256 749 N C -0.295 175.201 175.510 -0.023 0.000 1.045 749 N CA -0.214 52.813 53.050 -0.039 0.000 0.863 749 N CB 1.774 40.247 38.487 -0.024 0.000 1.182 749 N HN 0.062 nan 8.380 nan 0.000 0.523 750 C N 0.585 119.872 119.300 -0.022 0.000 2.437 750 C HA -0.072 4.387 4.460 -0.001 0.000 0.283 750 C C 2.152 177.134 174.990 -0.013 0.000 1.424 750 C CA 0.193 59.202 59.018 -0.014 0.000 1.782 750 C CB -1.122 26.609 27.740 -0.014 0.000 1.833 750 C HN 0.713 nan 8.230 nan 0.000 0.532 751 N N 0.885 119.575 118.700 -0.017 0.000 2.412 751 N HA 0.046 4.786 4.740 -0.001 0.000 0.184 751 N C 0.288 175.781 175.510 -0.028 0.000 1.101 751 N CA 0.492 53.527 53.050 -0.025 0.000 0.881 751 N CB -0.161 38.309 38.487 -0.030 0.000 0.969 751 N HN 0.437 nan 8.380 nan 0.000 0.459 752 L N -0.405 120.813 121.223 -0.008 0.000 2.352 752 L HA 0.547 4.886 4.340 -0.001 0.000 0.269 752 L C 0.121 177.007 176.870 0.028 0.000 1.034 752 L CA -0.545 54.302 54.840 0.011 0.000 0.806 752 L CB 1.879 43.962 42.059 0.039 0.000 1.244 752 L HN -0.025 nan 8.230 nan 0.000 0.447 753 T N 0.139 114.723 114.554 0.051 0.000 2.840 753 T HA 0.172 4.522 4.350 -0.001 0.000 0.317 753 T C -1.349 173.405 174.700 0.089 0.000 1.401 753 T CA -0.534 61.602 62.100 0.060 0.000 1.028 753 T CB 1.966 70.860 68.868 0.043 0.000 1.317 753 T HN 0.639 nan 8.240 nan 0.000 0.495 754 Q N 2.708 122.554 119.800 0.077 0.000 2.288 754 Q HA 0.474 4.813 4.340 -0.001 0.000 0.254 754 Q C -0.755 175.286 176.000 0.067 0.000 0.932 754 Q CA -0.574 55.274 55.803 0.074 0.000 0.902 754 Q CB 0.512 29.284 28.738 0.057 0.000 1.203 754 Q HN 0.515 nan 8.270 nan 0.000 0.415 755 I N 4.150 124.760 120.570 0.067 0.000 2.339 755 I HA 0.421 4.591 4.170 -0.001 0.000 0.290 755 I C 0.853 176.985 176.117 0.025 0.000 0.994 755 I CA 0.539 61.873 61.300 0.058 0.000 1.191 755 I CB 0.093 38.136 38.000 0.071 0.000 1.343 755 I HN 0.980 nan 8.210 nan 0.000 0.458 756 G N 5.056 113.867 108.800 0.020 0.000 2.693 756 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.226 756 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.226 756 G C 0.045 174.946 174.900 0.000 0.000 1.354 756 G CA -0.292 44.813 45.100 0.008 0.000 0.873 756 G HN 0.964 nan 8.290 nan 0.000 0.562 757 G N -1.734 107.060 108.800 -0.009 0.000 2.736 757 G HA2 0.681 4.640 3.960 -0.001 0.000 0.229 757 G HA3 0.681 4.640 3.960 -0.001 0.000 0.229 757 G C -0.511 174.361 174.900 -0.047 0.000 1.380 757 G CA -0.564 44.522 45.100 -0.023 0.000 1.040 757 G HN 0.919 nan 8.290 nan 0.000 0.568 758 L N 0.284 121.466 121.223 -0.070 0.000 2.380 758 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 758 L C 1.496 178.282 176.870 -0.139 0.000 1.138 758 L CA 0.105 54.874 54.840 -0.118 0.000 0.832 758 L CB 1.305 43.286 42.059 -0.131 0.000 1.124 758 L HN 0.422 nan 8.230 nan 0.000 0.454 759 I N 1.352 121.784 120.570 -0.230 0.000 2.876 759 I HA -0.041 4.128 4.170 -0.001 0.000 0.264 759 I C 0.197 176.072 176.117 -0.404 0.000 1.204 759 I CA 0.504 61.620 61.300 -0.307 0.000 1.485 759 I CB 0.050 37.737 38.000 -0.521 0.000 1.103 759 I HN 0.763 nan 8.210 nan 0.000 0.446 760 D N -1.469 118.668 120.400 -0.440 0.000 2.825 760 D HA 0.299 4.938 4.640 -0.001 0.000 0.327 760 D C -0.800 175.333 176.300 -0.278 0.000 1.277 760 D CA -0.581 53.190 54.000 -0.382 0.000 0.950 760 D CB 1.482 41.910 40.800 -0.620 0.000 1.438 760 D HN -0.208 nan 8.370 nan 0.000 0.526 761 S N -1.273 114.290 115.700 -0.229 0.000 2.547 761 S HA 0.697 5.167 4.470 -0.001 0.000 0.281 761 S C -1.433 173.043 174.600 -0.208 0.000 1.118 761 S CA -0.708 57.370 58.200 -0.203 0.000 0.947 761 S CB 0.682 63.792 63.200 -0.151 0.000 1.053 761 S HN 0.762 nan 8.310 nan 0.000 0.482 762 K N 1.734 121.988 120.400 -0.243 0.000 2.578 762 K HA 0.700 5.020 4.320 -0.001 0.000 0.287 762 K C -0.548 175.855 176.600 -0.328 0.000 1.010 762 K CA -1.160 54.973 56.287 -0.257 0.000 0.889 762 K CB 0.909 33.257 32.500 -0.252 0.000 1.514 762 K HN 0.682 nan 8.250 nan 0.000 0.424 763 G N 0.221 108.818 108.800 -0.338 0.000 2.537 763 G HA2 0.581 4.540 3.960 -0.001 0.000 0.308 763 G HA3 0.581 4.540 3.960 -0.001 0.000 0.308 763 G C -1.705 172.938 174.900 -0.429 0.000 1.237 763 G CA -0.591 44.268 45.100 -0.402 0.000 0.968 763 G HN 0.320 nan 8.290 nan 0.000 0.481 764 Y N -0.245 119.752 120.300 -0.505 0.000 2.323 764 Y HA 0.644 5.193 4.550 -0.001 0.000 0.331 764 Y C 0.877 176.307 175.900 -0.784 0.000 1.092 764 Y CA -1.001 56.709 58.100 -0.650 0.000 1.150 764 Y CB 1.918 39.849 38.460 -0.881 0.000 1.200 764 Y HN 0.680 nan 8.280 nan 0.000 0.472 765 G N 1.067 109.796 108.800 -0.118 0.000 2.574 765 G HA2 0.537 4.496 3.960 -0.001 0.000 0.299 765 G HA3 0.537 4.496 3.960 -0.001 0.000 0.299 765 G C -1.639 173.586 174.900 0.541 0.000 1.298 765 G CA -0.878 44.346 45.100 0.205 0.000 0.952 765 G HN 0.410 nan 8.290 nan 0.000 0.477 766 V N 0.669 120.879 119.914 0.493 0.000 2.508 766 V HA 0.498 4.617 4.120 -0.001 0.000 0.281 766 V C 1.233 177.388 176.094 0.102 0.000 1.041 766 V CA 0.211 62.679 62.300 0.281 0.000 1.016 766 V CB 0.954 32.871 31.823 0.157 0.000 0.984 766 V HN 0.897 nan 8.190 nan 0.000 0.478 767 G N 3.423 112.172 108.800 -0.085 0.000 2.377 767 G HA2 0.636 4.596 3.960 -0.001 0.000 0.299 767 G HA3 0.636 4.596 3.960 -0.001 0.000 0.299 767 G C -0.104 174.617 174.900 -0.298 0.000 1.150 767 G CA 0.034 44.893 45.100 -0.401 0.000 0.847 767 G HN 0.881 nan 8.290 nan 0.000 0.501 768 T N -0.246 114.111 114.554 -0.328 0.000 2.896 768 T HA 0.712 5.061 4.350 -0.001 0.000 0.297 768 T C -3.146 171.375 174.700 -0.298 0.000 1.108 768 T CA -1.907 60.037 62.100 -0.260 0.000 1.004 768 T CB 2.457 71.230 68.868 -0.159 0.000 1.159 768 T HN 0.248 nan 8.240 nan 0.000 0.499 769 P HA 0.187 nan 4.420 nan 0.000 0.269 769 P C -0.134 177.033 177.300 -0.221 0.000 1.215 769 P CA -0.518 62.368 63.100 -0.356 0.000 0.780 769 P CB 0.294 31.604 31.700 -0.650 0.000 0.898 770 M N 2.010 121.506 119.600 -0.173 0.000 2.249 770 M HA 0.259 4.738 4.480 -0.001 0.000 0.340 770 M C 1.248 177.519 176.300 -0.047 0.000 1.166 770 M CA 1.681 56.916 55.300 -0.107 0.000 1.115 770 M CB -0.617 31.925 32.600 -0.096 0.000 1.606 770 M HN 0.743 nan 8.290 nan 0.000 0.448 771 G N 2.209 110.986 108.800 -0.038 0.000 2.179 771 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 771 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 771 G C 0.224 175.120 174.900 -0.007 0.000 0.977 771 G CA 0.456 45.548 45.100 -0.013 0.000 0.641 771 G HN 0.878 nan 8.290 nan 0.000 0.533 772 S N 0.946 116.634 115.700 -0.020 0.000 2.549 772 S HA 0.456 4.925 4.470 -0.001 0.000 0.283 772 S C -0.075 174.521 174.600 -0.007 0.000 1.320 772 S CA -0.131 58.070 58.200 0.001 0.000 1.058 772 S CB 1.111 64.305 63.200 -0.011 0.000 0.882 772 S HN 0.125 nan 8.310 nan 0.000 0.498 773 P HA 0.049 nan 4.420 nan 0.000 0.229 773 P C 0.305 177.500 177.300 -0.176 0.000 1.160 773 P CA 0.816 63.840 63.100 -0.127 0.000 0.777 773 P CB -0.018 31.555 31.700 -0.212 0.000 0.814 774 Y N -0.463 119.797 120.300 -0.067 0.000 2.516 774 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 774 Y C 2.662 178.527 175.900 -0.059 0.000 1.131 774 Y CA 0.597 58.649 58.100 -0.079 0.000 1.281 774 Y CB -0.350 38.020 38.460 -0.150 0.000 1.013 774 Y HN -0.172 nan 8.280 nan 0.000 0.554 775 R N 0.822 121.364 120.500 0.069 0.000 2.080 775 R HA -0.187 4.152 4.340 -0.001 0.000 0.236 775 R C 1.175 177.502 176.300 0.046 0.000 1.137 775 R CA 2.226 58.351 56.100 0.041 0.000 0.943 775 R CB -0.402 29.903 30.300 0.007 0.000 0.846 775 R HN 0.308 nan 8.270 nan 0.000 0.431 776 D N 0.355 120.769 120.400 0.023 0.000 2.144 776 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 776 D C 1.935 178.256 176.300 0.036 0.000 0.978 776 D CA 1.092 55.105 54.000 0.023 0.000 0.833 776 D CB -0.074 40.728 40.800 0.002 0.000 0.961 776 D HN 0.301 nan 8.370 nan 0.000 0.470 777 K N 0.360 120.779 120.400 0.032 0.000 2.032 777 K HA -0.089 4.231 4.320 -0.001 0.000 0.209 777 K C 2.312 178.977 176.600 0.109 0.000 1.048 777 K CA 0.780 57.105 56.287 0.063 0.000 0.927 777 K CB -0.141 32.394 32.500 0.059 0.000 0.712 777 K HN 0.155 nan 8.250 nan 0.000 0.441 778 I N 0.893 121.539 120.570 0.127 0.000 2.226 778 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 778 I C 2.325 178.510 176.117 0.114 0.000 1.100 778 I CA 1.194 62.571 61.300 0.129 0.000 1.374 778 I CB -0.373 37.691 38.000 0.108 0.000 1.057 778 I HN 0.181 nan 8.210 nan 0.000 0.413 779 T N 1.046 115.659 114.554 0.098 0.000 2.684 779 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 779 T C 1.910 176.659 174.700 0.081 0.000 1.036 779 T CA 1.605 63.760 62.100 0.092 0.000 1.148 779 T CB -0.284 68.628 68.868 0.073 0.000 0.863 779 T HN 0.235 nan 8.240 nan 0.000 0.436 780 I N 1.036 121.648 120.570 0.069 0.000 2.226 780 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 780 I C 2.807 178.964 176.117 0.066 0.000 1.100 780 I CA 1.135 62.471 61.300 0.059 0.000 1.374 780 I CB -0.400 37.628 38.000 0.048 0.000 1.057 780 I HN 0.199 nan 8.210 nan 0.000 0.413 781 A N 0.857 123.725 122.820 0.080 0.000 1.902 781 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 781 A C 2.294 179.925 177.584 0.077 0.000 1.181 781 A CA 1.415 53.499 52.037 0.078 0.000 0.623 781 A CB -0.791 18.267 19.000 0.096 0.000 0.818 781 A HN 0.376 nan 8.150 nan 0.000 0.443 782 I N -0.334 120.294 120.570 0.097 0.000 2.226 782 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 782 I C 2.343 178.521 176.117 0.103 0.000 1.100 782 I CA 1.128 62.498 61.300 0.118 0.000 1.374 782 I CB -0.296 37.806 38.000 0.170 0.000 1.057 782 I HN 0.304 nan 8.210 nan 0.000 0.413 783 L N 0.049 121.323 121.223 0.084 0.000 2.093 783 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 783 L C 2.685 179.589 176.870 0.058 0.000 1.085 783 L CA 1.354 56.234 54.840 0.067 0.000 0.755 783 L CB -0.580 41.511 42.059 0.053 0.000 0.904 783 L HN 0.369 nan 8.230 nan 0.000 0.435 784 Q N 0.567 120.399 119.800 0.054 0.000 2.050 784 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 784 Q C 2.382 178.411 176.000 0.049 0.000 0.980 784 Q CA 1.545 57.375 55.803 0.045 0.000 0.840 784 Q CB -0.085 28.677 28.738 0.041 0.000 0.898 784 Q HN 0.495 nan 8.270 nan 0.000 0.424 785 L N 0.629 121.885 121.223 0.055 0.000 2.042 785 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 785 L C 2.859 179.774 176.870 0.075 0.000 1.076 785 L CA 1.801 56.676 54.840 0.057 0.000 0.749 785 L CB -0.644 41.447 42.059 0.053 0.000 0.893 785 L HN 0.468 nan 8.230 nan 0.000 0.432 786 Q N 0.550 120.401 119.800 0.086 0.000 2.030 786 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 786 Q C 2.009 178.049 176.000 0.065 0.000 0.986 786 Q CA 2.033 57.889 55.803 0.089 0.000 0.843 786 Q CB -0.036 28.753 28.738 0.085 0.000 0.904 786 Q HN 0.529 nan 8.270 nan 0.000 0.420 787 E N 0.254 120.485 120.200 0.051 0.000 2.150 787 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 787 E C 1.469 178.092 176.600 0.037 0.000 0.985 787 E CA 1.266 57.688 56.400 0.037 0.000 0.814 787 E CB 0.025 29.744 29.700 0.030 0.000 0.752 787 E HN 0.609 nan 8.360 nan 0.000 0.466 788 E N -0.216 120.010 120.200 0.043 0.000 2.476 788 E HA 0.084 4.433 4.350 -0.001 0.000 0.191 788 E C 1.023 177.656 176.600 0.054 0.000 1.064 788 E CA 0.437 56.861 56.400 0.041 0.000 0.866 788 E CB 0.325 30.046 29.700 0.036 0.000 0.952 788 E HN 0.201 nan 8.360 nan 0.000 0.492 789 G N 1.892 110.733 108.800 0.069 0.000 2.159 789 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.256 789 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.256 789 G C 0.893 175.867 174.900 0.123 0.000 0.977 789 G CA 0.575 45.736 45.100 0.102 0.000 0.652 789 G HN 0.304 nan 8.290 nan 0.000 0.531 790 K N -0.330 120.126 120.400 0.094 0.000 2.103 790 K HA 0.203 4.522 4.320 -0.001 0.000 0.204 790 K C 2.569 179.230 176.600 0.102 0.000 1.052 790 K CA 1.167 57.501 56.287 0.078 0.000 0.945 790 K CB -0.172 32.356 32.500 0.047 0.000 0.722 790 K HN 0.459 nan 8.250 nan 0.000 0.443 791 L N 0.164 121.469 121.223 0.137 0.000 2.083 791 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 791 L C 2.600 179.636 176.870 0.277 0.000 1.083 791 L CA 1.403 56.368 54.840 0.208 0.000 0.752 791 L CB -0.616 41.592 42.059 0.248 0.000 0.899 791 L HN 0.287 nan 8.230 nan 0.000 0.433 792 H N -0.013 119.135 119.070 0.130 0.000 2.389 792 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 792 H C 2.282 177.680 175.328 0.117 0.000 1.081 792 H CA 1.516 57.627 56.048 0.104 0.000 1.345 792 H CB 0.064 29.860 29.762 0.058 0.000 1.393 792 H HN 0.128 nan 8.280 nan 0.000 0.520 793 M N -0.737 118.875 119.600 0.020 0.000 2.117 793 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 793 M C 2.306 178.628 176.300 0.037 0.000 1.065 793 M CA 1.728 57.010 55.300 -0.032 0.000 1.114 793 M CB -0.177 32.437 32.600 0.024 0.000 1.361 793 M HN 0.353 nan 8.290 nan 0.000 0.408 794 M N -0.230 119.452 119.600 0.137 0.000 2.117 794 M HA -0.233 4.247 4.480 -0.001 0.000 0.262 794 M C 2.230 178.865 176.300 0.558 0.000 1.065 794 M CA 1.709 57.179 55.300 0.283 0.000 1.114 794 M CB -0.405 32.256 32.600 0.102 0.000 1.361 794 M HN 0.134 nan 8.290 nan 0.000 0.408 795 K N 0.341 121.028 120.400 0.480 0.000 2.026 795 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 795 K C 1.847 178.615 176.600 0.280 0.000 1.048 795 K CA 1.390 57.864 56.287 0.311 0.000 0.929 795 K CB 0.040 32.487 32.500 -0.088 0.000 0.713 795 K HN 0.155 nan 8.250 nan 0.000 0.439 796 E N 0.951 121.170 120.200 0.031 0.000 2.118 796 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 796 E C 1.878 178.529 176.600 0.086 0.000 0.992 796 E CA 1.118 57.520 56.400 0.005 0.000 0.804 796 E CB -0.116 29.483 29.700 -0.168 0.000 0.741 796 E HN 0.392 nan 8.360 nan 0.000 0.458 797 K N -0.264 120.165 120.400 0.049 0.000 2.032 797 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 797 K C 1.788 178.273 176.600 -0.192 0.000 1.048 797 K CA 1.585 57.786 56.287 -0.143 0.000 0.927 797 K CB -0.174 32.155 32.500 -0.286 0.000 0.712 797 K HN 0.118 nan 8.250 nan 0.000 0.441 798 W N -0.441 121.040 121.300 0.302 0.000 2.942 798 W HA 0.137 4.796 4.660 -0.001 0.000 0.263 798 W C 0.867 177.492 176.519 0.177 0.000 1.296 798 W CA -0.747 56.726 57.345 0.214 0.000 1.504 798 W CB 0.260 29.831 29.460 0.184 0.000 1.096 798 W HN 0.078 nan 8.180 nan 0.000 0.639 799 W N 0.000 121.454 121.300 0.256 0.000 2.388 799 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 799 W CA 0.000 57.495 57.345 0.250 0.000 1.226 799 W CB 0.000 29.569 29.460 0.182 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535