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 2oex_1_B DATA FIRST_RESID 362 DATA SEQUENCE SVQQSLAAYN QRKADLVNRS IAQXREATTL ANGVLASLNL PAAIEDVSGD DATA SEQUENCE TVPQSILTKS RSVIEQGGIQ TVDQLIKELP ELLQRNREIL DESLRLLDEE DATA SEQUENCE EATDNDLRAK FKERWQRTPS NELYKPLRAE GTNFRTVLDK AVQADGQVKE DATA SEQUENCE CYQSHRDTIV LLCKPEPELN AAIPSANPAK TXQGSEVVNV LKSLLSNLDE DATA SEQUENCE VKKEREGLEN DLKSVNFDXT SKFLTALAQD GVINEEALSV TELDRVYGGL DATA SEQUENCE TTKVQESLKK QEGLLKNIQV SHQEFSKXKQ SNNEANLREE VLKNLATAYD DATA SEQUENCE NFVELVANLK EGTKFYNELT EILVRFQNKC SDIVFARKTE R 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 362 S HA 0.000 nan 4.470 nan 0.000 0.327 362 S C 0.000 174.618 174.600 0.029 0.000 1.055 362 S CA 0.000 58.212 58.200 0.019 0.000 1.107 362 S CB 0.000 63.215 63.200 0.026 0.000 0.593 363 V N 4.408 124.334 119.914 0.021 0.000 2.379 363 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 363 V C 2.588 178.721 176.094 0.064 0.000 1.035 363 V CA 1.786 64.101 62.300 0.026 0.000 1.035 363 V CB -0.678 31.145 31.823 -0.000 0.000 0.673 363 V HN 0.863 nan 8.190 nan 0.000 0.457 364 Q N 0.112 119.943 119.800 0.051 0.000 2.181 364 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 364 Q C 2.201 178.244 176.000 0.071 0.000 0.980 364 Q CA 1.807 57.645 55.803 0.058 0.000 0.862 364 Q CB -0.343 28.419 28.738 0.041 0.000 0.905 364 Q HN 0.670 nan 8.270 nan 0.000 0.429 365 Q N -1.607 118.235 119.800 0.069 0.000 2.331 365 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 365 Q C 1.812 177.875 176.000 0.106 0.000 0.944 365 Q CA 1.022 56.868 55.803 0.071 0.000 0.892 365 Q CB 0.377 29.148 28.738 0.054 0.000 0.983 365 Q HN 0.243 nan 8.270 nan 0.000 0.482 366 S N 0.423 116.215 115.700 0.154 0.000 2.406 366 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 366 S C 1.657 176.436 174.600 0.298 0.000 1.030 366 S CA 0.310 58.667 58.200 0.261 0.000 0.958 366 S CB -0.029 63.370 63.200 0.331 0.000 0.811 366 S HN 0.204 nan 8.310 nan 0.000 0.489 367 L N 2.449 123.837 121.223 0.274 0.000 1.994 367 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 367 L C 2.463 179.398 176.870 0.109 0.000 1.071 367 L CA 1.919 56.884 54.840 0.209 0.000 0.745 367 L CB -1.181 40.985 42.059 0.178 0.000 0.892 367 L HN 0.252 nan 8.230 nan 0.000 0.431 368 A N -0.427 122.448 122.820 0.091 0.000 1.903 368 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 368 A C 2.446 180.054 177.584 0.041 0.000 1.191 368 A CA 2.600 54.672 52.037 0.058 0.000 0.638 368 A CB -1.382 17.646 19.000 0.048 0.000 0.823 368 A HN 0.617 nan 8.150 nan 0.000 0.451 369 A N -1.744 121.106 122.820 0.049 0.000 1.845 369 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 369 A C 2.129 179.701 177.584 -0.019 0.000 1.195 369 A CA 1.750 53.800 52.037 0.021 0.000 0.616 369 A CB -1.073 17.955 19.000 0.046 0.000 0.832 369 A HN 0.724 nan 8.150 nan 0.000 0.443 370 Y N 1.422 121.591 120.300 -0.217 0.000 2.096 370 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 370 Y C 2.345 178.112 175.900 -0.222 0.000 1.192 370 Y CA 2.443 60.321 58.100 -0.370 0.000 1.143 370 Y CB -0.215 37.723 38.460 -0.869 0.000 0.963 370 Y HN 0.361 nan 8.280 nan 0.000 0.505 371 N N -0.020 118.688 118.700 0.012 0.000 2.142 371 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 371 N C 1.765 177.235 175.510 -0.067 0.000 1.023 371 N CA 1.629 54.673 53.050 -0.010 0.000 0.852 371 N CB -0.448 38.062 38.487 0.037 0.000 0.998 371 N HN 0.558 nan 8.380 nan 0.000 0.424 372 Q N 0.561 120.325 119.800 -0.061 0.000 2.050 372 Q HA -0.006 4.333 4.340 -0.000 0.000 0.202 372 Q C 2.123 178.057 176.000 -0.110 0.000 0.980 372 Q CA 1.253 57.015 55.803 -0.069 0.000 0.840 372 Q CB -0.074 28.637 28.738 -0.045 0.000 0.898 372 Q HN 0.289 nan 8.270 nan 0.000 0.424 373 R N 0.574 120.987 120.500 -0.146 0.000 2.117 373 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 373 R C 2.243 178.409 176.300 -0.223 0.000 1.143 373 R CA 1.621 57.610 56.100 -0.186 0.000 0.968 373 R CB -0.205 29.954 30.300 -0.236 0.000 0.863 373 R HN 0.143 nan 8.270 nan 0.000 0.444 374 K N 0.413 120.664 120.400 -0.249 0.000 2.062 374 K HA -0.059 4.260 4.320 -0.000 0.000 0.205 374 K C 2.055 178.516 176.600 -0.232 0.000 1.051 374 K CA 1.238 57.374 56.287 -0.253 0.000 0.941 374 K CB -0.060 32.331 32.500 -0.182 0.000 0.719 374 K HN 0.159 nan 8.250 nan 0.000 0.440 375 A N 1.554 124.280 122.820 -0.156 0.000 1.933 375 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 375 A C 1.617 179.117 177.584 -0.140 0.000 1.175 375 A CA 1.898 53.858 52.037 -0.127 0.000 0.628 375 A CB -0.515 18.437 19.000 -0.080 0.000 0.814 375 A HN 0.398 nan 8.150 nan 0.000 0.444 376 D N -0.336 119.980 120.400 -0.140 0.000 2.084 376 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 376 D C 1.865 178.073 176.300 -0.153 0.000 0.990 376 D CA 1.346 55.270 54.000 -0.126 0.000 0.826 376 D CB -0.524 40.209 40.800 -0.112 0.000 0.971 376 D HN 0.313 nan 8.370 nan 0.000 0.453 377 L N 0.692 121.792 121.223 -0.204 0.000 2.042 377 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 377 L C 2.242 178.954 176.870 -0.264 0.000 1.076 377 L CA 1.362 56.061 54.840 -0.236 0.000 0.749 377 L CB -0.455 41.416 42.059 -0.313 0.000 0.893 377 L HN -0.109 nan 8.230 nan 0.000 0.432 378 V N -0.080 119.643 119.914 -0.318 0.000 2.255 378 V HA -0.228 3.891 4.120 -0.000 0.000 0.243 378 V C 2.330 178.335 176.094 -0.148 0.000 1.038 378 V CA 1.850 63.986 62.300 -0.273 0.000 1.008 378 V CB -0.801 30.855 31.823 -0.279 0.000 0.645 378 V HN 0.481 nan 8.190 nan 0.000 0.449 379 N N 0.402 119.026 118.700 -0.125 0.000 2.149 379 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 379 N C 1.899 177.361 175.510 -0.081 0.000 1.019 379 N CA 1.289 54.285 53.050 -0.090 0.000 0.857 379 N CB -0.359 38.079 38.487 -0.082 0.000 0.997 379 N HN 0.480 nan 8.380 nan 0.000 0.426 380 R N 0.324 120.771 120.500 -0.088 0.000 2.148 380 R HA 0.129 4.469 4.340 -0.000 0.000 0.223 380 R C 2.154 178.415 176.300 -0.064 0.000 1.088 380 R CA 0.602 56.659 56.100 -0.073 0.000 0.985 380 R CB -0.116 30.140 30.300 -0.073 0.000 0.880 380 R HN 0.145 nan 8.270 nan 0.000 0.451 381 S N 1.422 117.078 115.700 -0.073 0.000 2.348 381 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 381 S C 1.992 176.566 174.600 -0.042 0.000 1.033 381 S CA 1.050 59.217 58.200 -0.054 0.000 1.010 381 S CB -0.144 63.022 63.200 -0.057 0.000 0.891 381 S HN 0.173 nan 8.310 nan 0.000 0.442 382 I N 1.630 122.172 120.570 -0.047 0.000 2.226 382 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 382 I C 2.567 178.660 176.117 -0.039 0.000 1.100 382 I CA 1.078 62.355 61.300 -0.038 0.000 1.374 382 I CB -0.382 37.594 38.000 -0.040 0.000 1.057 382 I HN 0.268 nan 8.210 nan 0.000 0.413 383 A N -0.301 122.492 122.820 -0.045 0.000 1.883 383 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 383 A C 1.593 179.156 177.584 -0.036 0.000 1.186 383 A CA 1.127 53.138 52.037 -0.043 0.000 0.624 383 A CB -0.610 18.362 19.000 -0.047 0.000 0.822 383 A HN 0.434 nan 8.150 nan 0.000 0.444 387 E N 2.039 122.224 120.200 -0.025 0.000 2.110 387 E HA -0.005 4.344 4.350 -0.000 0.000 0.193 387 E C 1.840 178.430 176.600 -0.016 0.000 0.988 387 E CA 1.522 57.909 56.400 -0.021 0.000 0.804 387 E CB -0.008 29.678 29.700 -0.022 0.000 0.745 387 E HN 0.381 nan 8.360 nan 0.000 0.458 388 A N 0.790 123.602 122.820 -0.014 0.000 1.898 388 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 388 A C 2.359 179.939 177.584 -0.007 0.000 1.181 388 A CA 1.778 53.808 52.037 -0.010 0.000 0.620 388 A CB -0.772 18.222 19.000 -0.010 0.000 0.819 388 A HN 0.164 nan 8.150 nan 0.000 0.442 389 T N -0.254 114.295 114.554 -0.008 0.000 2.737 389 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 389 T C 2.031 176.730 174.700 -0.002 0.000 1.038 389 T CA 1.888 63.986 62.100 -0.003 0.000 1.144 389 T CB -0.598 68.267 68.868 -0.004 0.000 0.866 389 T HN 0.531 nan 8.240 nan 0.000 0.434 390 T N 2.339 116.888 114.554 -0.008 0.000 2.737 390 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 390 T C 1.847 176.546 174.700 -0.001 0.000 1.040 390 T CA 0.941 63.037 62.100 -0.007 0.000 1.142 390 T CB -0.428 68.431 68.868 -0.015 0.000 0.861 390 T HN 0.080 nan 8.240 nan 0.000 0.456 391 L N 1.032 122.253 121.223 -0.003 0.000 2.023 391 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 391 L C 2.705 179.575 176.870 -0.001 0.000 1.073 391 L CA 1.847 56.686 54.840 -0.002 0.000 0.745 391 L CB -1.132 40.924 42.059 -0.005 0.000 0.900 391 L HN 0.216 nan 8.230 nan 0.000 0.435 392 A N -0.057 122.762 122.820 -0.001 0.000 1.884 392 A HA -0.322 3.997 4.320 -0.000 0.000 0.219 392 A C 2.100 179.687 177.584 0.005 0.000 1.197 392 A CA 2.346 54.383 52.037 -0.001 0.000 0.637 392 A CB -1.083 17.918 19.000 0.001 0.000 0.827 392 A HN 0.639 nan 8.150 nan 0.000 0.450 393 N N -0.070 118.639 118.700 0.014 0.000 2.094 393 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 393 N C 1.792 177.316 175.510 0.024 0.000 1.023 393 N CA 1.622 54.689 53.050 0.028 0.000 0.857 393 N CB -0.972 37.539 38.487 0.041 0.000 1.013 393 N HN 0.529 nan 8.380 nan 0.000 0.426 394 G N 0.258 109.069 108.800 0.017 0.000 2.470 394 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.220 394 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.220 394 G C 1.644 176.545 174.900 0.001 0.000 1.121 394 G CA 0.603 45.712 45.100 0.016 0.000 0.766 394 G HN 0.220 nan 8.290 nan 0.000 0.553 395 V N 0.518 120.426 119.914 -0.009 0.000 2.426 395 V HA 0.056 4.176 4.120 -0.000 0.000 0.242 395 V C 2.801 178.867 176.094 -0.046 0.000 1.036 395 V CA 0.666 62.948 62.300 -0.030 0.000 1.044 395 V CB -0.342 31.463 31.823 -0.030 0.000 0.688 395 V HN 0.294 nan 8.190 nan 0.000 0.462 396 L N 0.497 121.702 121.223 -0.030 0.000 2.013 396 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 396 L C 2.801 179.658 176.870 -0.023 0.000 1.073 396 L CA 1.942 56.764 54.840 -0.031 0.000 0.753 396 L CB -0.892 41.162 42.059 -0.009 0.000 0.890 396 L HN 0.403 nan 8.230 nan 0.000 0.432 397 A N 0.401 123.221 122.820 0.001 0.000 1.865 397 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 397 A C 2.449 180.030 177.584 -0.005 0.000 1.191 397 A CA 2.277 54.322 52.037 0.013 0.000 0.623 397 A CB -0.962 18.059 19.000 0.035 0.000 0.826 397 A HN 0.553 nan 8.150 nan 0.000 0.444 398 S N -0.541 115.147 115.700 -0.020 0.000 2.528 398 S HA -0.009 4.461 4.470 -0.000 0.000 0.244 398 S C 1.107 175.663 174.600 -0.072 0.000 0.982 398 S CA 1.480 59.660 58.200 -0.033 0.000 0.953 398 S CB -0.501 62.678 63.200 -0.035 0.000 0.754 398 S HN 0.452 nan 8.310 nan 0.000 0.529 399 L N 0.394 121.549 121.223 -0.112 0.000 3.069 399 L HA 0.393 4.732 4.340 -0.000 0.000 0.271 399 L C 0.570 177.426 176.870 -0.023 0.000 1.201 399 L CA -0.177 54.538 54.840 -0.208 0.000 1.015 399 L CB -0.526 41.232 42.059 -0.501 0.000 1.371 399 L HN 0.229 nan 8.230 nan 0.000 0.574 400 N N 1.580 120.285 118.700 0.009 0.000 2.721 400 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 400 N C -0.797 174.732 175.510 0.032 0.000 1.072 400 N CA 0.777 53.852 53.050 0.043 0.000 0.710 400 N CB -1.146 37.393 38.487 0.088 0.000 0.993 400 N HN 0.378 nan 8.380 nan 0.000 0.547 401 L N -0.125 121.093 121.223 -0.008 0.000 2.334 401 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 401 L C -1.044 175.811 176.870 -0.025 0.000 1.020 401 L CA -1.758 53.062 54.840 -0.032 0.000 0.812 401 L CB 1.355 43.376 42.059 -0.063 0.000 1.264 401 L HN -0.078 nan 8.230 nan 0.000 0.439 402 P HA 0.045 nan 4.420 nan 0.000 0.253 402 P C 0.853 178.132 177.300 -0.036 0.000 1.260 402 P CA 0.191 63.261 63.100 -0.050 0.000 0.800 402 P CB 0.418 32.090 31.700 -0.048 0.000 1.162 403 A N 1.378 124.189 122.820 -0.014 0.000 1.908 403 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 403 A C 2.416 180.018 177.584 0.031 0.000 1.181 403 A CA 2.053 54.092 52.037 0.004 0.000 0.627 403 A CB -1.433 17.574 19.000 0.012 0.000 0.818 403 A HN 0.255 nan 8.150 nan 0.000 0.445 404 A N 0.564 123.417 122.820 0.054 0.000 1.917 404 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 404 A C 1.994 179.658 177.584 0.132 0.000 1.182 404 A CA 1.641 53.763 52.037 0.140 0.000 0.633 404 A CB -0.799 18.346 19.000 0.242 0.000 0.819 404 A HN 1.147 nan 8.150 nan 0.000 0.448 405 I N -3.894 116.668 120.570 -0.013 0.000 3.749 405 I HA 0.199 4.369 4.170 -0.000 0.000 0.314 405 I C 0.730 176.855 176.117 0.013 0.000 1.267 405 I CA 0.736 62.024 61.300 -0.020 0.000 1.169 405 I CB 0.004 37.907 38.000 -0.162 0.000 1.009 405 I HN 0.213 nan 8.210 nan 0.000 0.444 406 E N 0.552 120.765 120.200 0.021 0.000 2.562 406 E HA 0.071 4.421 4.350 -0.000 0.000 0.214 406 E C -0.384 176.231 176.600 0.026 0.000 0.979 406 E CA -0.064 56.345 56.400 0.014 0.000 1.002 406 E CB 0.511 30.209 29.700 -0.003 0.000 1.048 406 E HN 0.336 nan 8.360 nan 0.000 0.488 407 D N 1.260 121.688 120.400 0.048 0.000 2.540 407 D HA 0.029 4.669 4.640 -0.000 0.000 0.251 407 D C 1.007 177.335 176.300 0.047 0.000 1.159 407 D CA -0.293 53.733 54.000 0.044 0.000 0.974 407 D CB 0.928 41.761 40.800 0.055 0.000 0.996 407 D HN -0.010 nan 8.370 nan 0.000 0.512 408 V N 0.902 120.837 119.914 0.034 0.000 2.300 408 V HA 0.101 4.221 4.120 -0.000 0.000 0.241 408 V C 0.943 177.048 176.094 0.019 0.000 1.034 408 V CA 0.949 63.266 62.300 0.029 0.000 1.021 408 V CB -0.907 30.931 31.823 0.024 0.000 0.662 408 V HN 0.439 nan 8.190 nan 0.000 0.458 409 S N 1.056 116.764 115.700 0.014 0.000 2.439 409 S HA 0.560 5.030 4.470 -0.000 0.000 0.282 409 S C 0.854 175.460 174.600 0.010 0.000 1.170 409 S CA 0.145 58.350 58.200 0.009 0.000 1.054 409 S CB 0.637 63.840 63.200 0.006 0.000 0.956 409 S HN 0.892 nan 8.310 nan 0.000 0.490 410 G N 2.044 110.849 108.800 0.008 0.000 3.352 410 G HA2 0.217 4.176 3.960 -0.000 0.000 0.236 410 G HA3 0.217 4.176 3.960 -0.000 0.000 0.236 410 G C 0.280 175.183 174.900 0.006 0.000 1.324 410 G CA 0.022 45.127 45.100 0.009 0.000 1.404 410 G HN 0.935 nan 8.290 nan 0.000 0.542 411 D N -2.284 118.119 120.400 0.005 0.000 2.615 411 D HA 0.106 4.746 4.640 -0.000 0.000 0.274 411 D C 0.280 176.580 176.300 0.001 0.000 1.512 411 D CA -0.236 53.766 54.000 0.002 0.000 0.803 411 D CB -0.069 40.732 40.800 0.001 0.000 1.182 411 D HN -0.057 nan 8.370 nan 0.000 0.473 412 T N -0.021 114.534 114.554 0.002 0.000 2.907 412 T HA 0.511 4.861 4.350 -0.000 0.000 0.292 412 T C -0.606 174.093 174.700 -0.001 0.000 1.043 412 T CA -0.601 61.498 62.100 -0.000 0.000 1.003 412 T CB 2.211 71.079 68.868 -0.000 0.000 1.084 412 T HN -0.073 nan 8.240 nan 0.000 0.483 413 V N 4.472 124.382 119.914 -0.006 0.000 2.427 413 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 413 V C -2.110 173.977 176.094 -0.012 0.000 1.046 413 V CA -1.767 60.527 62.300 -0.009 0.000 0.970 413 V CB 0.146 31.960 31.823 -0.015 0.000 1.001 413 V HN 0.723 nan 8.190 nan 0.000 0.476 414 P HA 0.020 nan 4.420 nan 0.000 0.263 414 P C 0.863 178.148 177.300 -0.026 0.000 1.175 414 P CA 0.228 63.321 63.100 -0.011 0.000 0.761 414 P CB 0.430 32.126 31.700 -0.007 0.000 0.794 415 Q N 2.111 121.896 119.800 -0.025 0.000 2.029 415 Q HA -0.249 4.091 4.340 -0.000 0.000 0.209 415 Q C 2.001 177.969 176.000 -0.053 0.000 0.999 415 Q CA 2.322 58.105 55.803 -0.034 0.000 0.857 415 Q CB -0.973 27.748 28.738 -0.028 0.000 0.926 415 Q HN 0.623 nan 8.270 nan 0.000 0.415 416 S N 0.670 116.336 115.700 -0.057 0.000 2.399 416 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 416 S C 2.005 176.533 174.600 -0.120 0.000 1.022 416 S CA 0.950 59.099 58.200 -0.084 0.000 0.983 416 S CB -0.383 62.775 63.200 -0.070 0.000 0.803 416 S HN 0.274 nan 8.310 nan 0.000 0.480 417 I N 0.824 121.340 120.570 -0.090 0.000 2.252 417 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 417 I C 2.467 178.521 176.117 -0.105 0.000 1.102 417 I CA 0.883 62.125 61.300 -0.096 0.000 1.385 417 I CB -0.890 37.080 38.000 -0.050 0.000 1.064 417 I HN 0.352 nan 8.210 nan 0.000 0.414 418 L N 0.774 121.950 121.223 -0.079 0.000 2.093 418 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 418 L C 2.468 179.283 176.870 -0.092 0.000 1.085 418 L CA 1.971 56.768 54.840 -0.071 0.000 0.755 418 L CB -0.877 41.153 42.059 -0.048 0.000 0.904 418 L HN 0.109 nan 8.230 nan 0.000 0.435 419 T N -0.597 113.893 114.554 -0.107 0.000 2.746 419 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 419 T C 1.900 176.484 174.700 -0.193 0.000 1.039 419 T CA 1.642 63.670 62.100 -0.120 0.000 1.142 419 T CB -0.082 68.721 68.868 -0.108 0.000 0.866 419 T HN 0.308 nan 8.240 nan 0.000 0.444 420 K N 0.894 121.102 120.400 -0.320 0.000 2.103 420 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 420 K C 2.678 179.104 176.600 -0.290 0.000 1.048 420 K CA 1.280 57.205 56.287 -0.603 0.000 0.930 420 K CB -0.266 31.704 32.500 -0.883 0.000 0.716 420 K HN 0.151 nan 8.250 nan 0.000 0.444 421 S N 0.583 116.178 115.700 -0.174 0.000 2.382 421 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 421 S C 1.879 176.428 174.600 -0.086 0.000 1.027 421 S CA 0.937 59.075 58.200 -0.103 0.000 0.991 421 S CB -0.042 63.112 63.200 -0.077 0.000 0.823 421 S HN 0.192 nan 8.310 nan 0.000 0.469 422 R N 0.842 121.294 120.500 -0.079 0.000 2.083 422 R HA 0.003 4.343 4.340 -0.000 0.000 0.237 422 R C 2.670 178.949 176.300 -0.034 0.000 1.137 422 R CA 1.455 57.525 56.100 -0.050 0.000 0.951 422 R CB -1.386 28.889 30.300 -0.042 0.000 0.851 422 R HN 0.379 nan 8.270 nan 0.000 0.434 423 S N 0.529 116.216 115.700 -0.022 0.000 2.368 423 S HA -0.079 4.390 4.470 -0.000 0.000 0.225 423 S C 2.169 176.770 174.600 0.002 0.000 1.030 423 S CA 1.195 59.426 58.200 0.051 0.000 0.999 423 S CB -0.090 63.217 63.200 0.179 0.000 0.844 423 S HN 0.068 nan 8.310 nan 0.000 0.459 424 V N 1.968 121.813 119.914 -0.115 0.000 2.270 424 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 424 V C 2.067 178.015 176.094 -0.243 0.000 1.043 424 V CA 1.693 63.734 62.300 -0.432 0.000 1.014 424 V CB -0.678 30.820 31.823 -0.543 0.000 0.645 424 V HN 0.444 nan 8.190 nan 0.000 0.447 425 I N 0.962 121.453 120.570 -0.131 0.000 2.194 425 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 425 I C 2.535 178.639 176.117 -0.022 0.000 1.093 425 I CA 2.259 63.522 61.300 -0.063 0.000 1.355 425 I CB -0.393 37.582 38.000 -0.042 0.000 1.046 425 I HN 0.527 nan 8.210 nan 0.000 0.413 426 E N 0.623 120.817 120.200 -0.010 0.000 2.435 426 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 426 E C 1.924 178.552 176.600 0.047 0.000 1.029 426 E CA 0.686 57.097 56.400 0.018 0.000 0.865 426 E CB -0.269 29.441 29.700 0.017 0.000 0.833 426 E HN 0.449 nan 8.360 nan 0.000 0.510 427 Q N -0.337 119.503 119.800 0.067 0.000 2.444 427 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 427 Q C 0.681 176.774 176.000 0.155 0.000 0.948 427 Q CA 0.689 56.580 55.803 0.146 0.000 0.946 427 Q CB 0.001 28.911 28.738 0.287 0.000 1.027 427 Q HN 0.541 nan 8.270 nan 0.000 0.513 428 G N -1.909 106.948 108.800 0.094 0.000 2.218 428 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 428 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 428 G C 0.603 175.555 174.900 0.087 0.000 0.994 428 G CA -0.235 44.917 45.100 0.087 0.000 0.637 428 G HN 0.895 nan 8.290 nan 0.000 0.505 429 G N -0.259 108.586 108.800 0.075 0.000 2.528 429 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.262 429 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.262 429 G C 0.926 175.920 174.900 0.157 0.000 1.200 429 G CA 0.458 45.577 45.100 0.032 0.000 0.951 429 G HN 1.240 nan 8.290 nan 0.000 0.566 430 I N 1.060 121.709 120.570 0.132 0.000 3.419 430 I HA 0.037 4.206 4.170 -0.000 0.000 0.286 430 I C 2.631 178.843 176.117 0.158 0.000 1.268 430 I CA 1.223 62.638 61.300 0.192 0.000 1.414 430 I CB -0.031 38.066 38.000 0.162 0.000 1.074 430 I HN 0.562 nan 8.210 nan 0.000 0.457 431 Q N 0.070 119.939 119.800 0.114 0.000 2.046 431 Q HA -0.197 4.142 4.340 -0.000 0.000 0.200 431 Q C 2.212 178.258 176.000 0.077 0.000 0.975 431 Q CA 2.649 58.503 55.803 0.085 0.000 0.836 431 Q CB -0.649 28.126 28.738 0.062 0.000 0.896 431 Q HN 0.559 nan 8.270 nan 0.000 0.428 432 T N -1.626 112.985 114.554 0.094 0.000 2.699 432 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 432 T C 1.887 176.597 174.700 0.017 0.000 1.036 432 T CA 1.509 63.649 62.100 0.066 0.000 1.147 432 T CB -0.729 68.197 68.868 0.097 0.000 0.862 432 T HN 0.069 nan 8.240 nan 0.000 0.446 433 V N 2.083 122.017 119.914 0.033 0.000 2.667 433 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 433 V C 2.498 178.518 176.094 -0.123 0.000 1.065 433 V CA 1.681 63.925 62.300 -0.094 0.000 1.083 433 V CB -0.573 31.195 31.823 -0.091 0.000 0.692 433 V HN 0.437 nan 8.190 nan 0.000 0.468 434 D N -0.536 119.860 120.400 -0.007 0.000 2.117 434 D HA -0.124 4.515 4.640 -0.000 0.000 0.198 434 D C 2.353 178.650 176.300 -0.005 0.000 0.982 434 D CA 0.933 54.943 54.000 0.017 0.000 0.828 434 D CB -0.106 40.743 40.800 0.082 0.000 0.967 434 D HN 0.381 nan 8.370 nan 0.000 0.464 435 Q N 0.272 120.071 119.800 -0.002 0.000 2.020 435 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 435 Q C 2.680 178.667 176.000 -0.020 0.000 0.982 435 Q CA 0.628 56.430 55.803 -0.003 0.000 0.838 435 Q CB -0.359 28.381 28.738 0.003 0.000 0.899 435 Q HN 0.343 nan 8.270 nan 0.000 0.423 436 L N 0.294 121.491 121.223 -0.043 0.000 2.012 436 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 436 L C 2.515 179.350 176.870 -0.058 0.000 1.073 436 L CA 1.022 55.829 54.840 -0.055 0.000 0.748 436 L CB -0.387 41.619 42.059 -0.089 0.000 0.891 436 L HN 0.197 nan 8.230 nan 0.000 0.431 437 I N 0.228 120.738 120.570 -0.101 0.000 2.394 437 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 437 I C 2.513 178.611 176.117 -0.032 0.000 1.136 437 I CA 1.215 62.456 61.300 -0.100 0.000 1.425 437 I CB 0.068 37.939 38.000 -0.216 0.000 1.079 437 I HN 0.268 nan 8.210 nan 0.000 0.425 438 K N 1.007 121.397 120.400 -0.016 0.000 2.296 438 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 438 K C 1.688 178.293 176.600 0.009 0.000 1.048 438 K CA 1.550 57.841 56.287 0.007 0.000 0.966 438 K CB -0.262 32.248 32.500 0.016 0.000 0.754 438 K HN 0.568 nan 8.250 nan 0.000 0.466 439 E N -0.015 120.190 120.200 0.008 0.000 2.460 439 E HA 0.000 4.350 4.350 -0.000 0.000 0.200 439 E C 1.686 178.306 176.600 0.034 0.000 1.011 439 E CA -0.136 56.273 56.400 0.015 0.000 0.912 439 E CB -0.088 29.620 29.700 0.012 0.000 0.953 439 E HN 0.149 nan 8.360 nan 0.000 0.494 440 L N 2.266 123.519 121.223 0.050 0.000 2.017 440 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 440 L C -0.649 176.249 176.870 0.046 0.000 1.073 440 L CA 1.853 56.760 54.840 0.111 0.000 0.745 440 L CB -0.719 41.425 42.059 0.142 0.000 0.894 440 L HN 0.167 nan 8.230 nan 0.000 0.432 441 P HA -0.167 nan 4.420 nan 0.000 0.220 441 P C 1.067 178.348 177.300 -0.031 0.000 1.148 441 P CA 1.381 64.467 63.100 -0.023 0.000 0.803 441 P CB 0.113 31.809 31.700 -0.007 0.000 0.782 442 E N -0.243 119.949 120.200 -0.013 0.000 2.112 442 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 442 E C 2.241 178.826 176.600 -0.025 0.000 0.979 442 E CA 0.523 56.913 56.400 -0.017 0.000 0.814 442 E CB -0.570 29.127 29.700 -0.006 0.000 0.762 442 E HN 0.186 nan 8.360 nan 0.000 0.460 443 L N 0.561 121.780 121.223 -0.007 0.000 2.046 443 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 443 L C 2.293 179.114 176.870 -0.081 0.000 1.077 443 L CA 0.987 55.827 54.840 -0.000 0.000 0.747 443 L CB -0.271 41.848 42.059 0.100 0.000 0.896 443 L HN 0.207 nan 8.230 nan 0.000 0.432 444 L N -0.901 120.222 121.223 -0.166 0.000 2.156 444 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 444 L C 2.609 179.389 176.870 -0.151 0.000 1.095 444 L CA 0.652 55.333 54.840 -0.266 0.000 0.770 444 L CB -0.309 41.529 42.059 -0.369 0.000 0.914 444 L HN 0.269 nan 8.230 nan 0.000 0.439 445 Q N 0.719 120.460 119.800 -0.097 0.000 2.119 445 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 445 Q C 2.177 178.141 176.000 -0.059 0.000 0.972 445 Q CA 1.581 57.345 55.803 -0.066 0.000 0.847 445 Q CB -0.180 28.531 28.738 -0.044 0.000 0.903 445 Q HN 0.282 nan 8.270 nan 0.000 0.433 446 R N -0.231 120.235 120.500 -0.057 0.000 2.094 446 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 446 R C 1.668 177.931 176.300 -0.063 0.000 1.137 446 R CA 1.864 57.934 56.100 -0.051 0.000 0.943 446 R CB -0.365 29.909 30.300 -0.044 0.000 0.850 446 R HN 0.326 nan 8.270 nan 0.000 0.433 447 N N 0.530 119.179 118.700 -0.086 0.000 2.166 447 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 447 N C 1.748 177.204 175.510 -0.089 0.000 1.019 447 N CA 1.120 54.107 53.050 -0.105 0.000 0.856 447 N CB -0.302 38.102 38.487 -0.139 0.000 0.993 447 N HN 0.282 nan 8.380 nan 0.000 0.426 448 R N 1.228 121.683 120.500 -0.075 0.000 2.096 448 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 448 R C 1.931 178.213 176.300 -0.031 0.000 1.139 448 R CA 1.111 57.182 56.100 -0.047 0.000 0.952 448 R CB -0.488 29.787 30.300 -0.041 0.000 0.854 448 R HN 0.460 nan 8.270 nan 0.000 0.436 449 E N 0.335 120.515 120.200 -0.034 0.000 2.118 449 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 449 E C 2.041 178.629 176.600 -0.020 0.000 0.992 449 E CA 1.113 57.499 56.400 -0.023 0.000 0.804 449 E CB -0.105 29.580 29.700 -0.026 0.000 0.741 449 E HN 0.332 nan 8.360 nan 0.000 0.458 450 I N 0.234 120.786 120.570 -0.031 0.000 2.252 450 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 450 I C 2.315 178.437 176.117 0.009 0.000 1.102 450 I CA 0.452 61.736 61.300 -0.027 0.000 1.385 450 I CB -0.109 37.860 38.000 -0.051 0.000 1.064 450 I HN 0.144 nan 8.210 nan 0.000 0.414 451 L N 0.780 122.009 121.223 0.010 0.000 2.131 451 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 451 L C 1.778 178.704 176.870 0.094 0.000 1.092 451 L CA 1.981 56.872 54.840 0.084 0.000 0.759 451 L CB -0.629 41.453 42.059 0.038 0.000 0.903 451 L HN 0.173 nan 8.230 nan 0.000 0.435 452 D N -0.929 119.496 120.400 0.042 0.000 2.194 452 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 452 D C 2.066 178.378 176.300 0.021 0.000 0.964 452 D CA 0.561 54.581 54.000 0.034 0.000 0.846 452 D CB 0.080 40.890 40.800 0.017 0.000 0.962 452 D HN 0.339 nan 8.370 nan 0.000 0.490 453 E N 0.701 120.905 120.200 0.007 0.000 2.028 453 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 453 E C 2.179 178.763 176.600 -0.026 0.000 0.988 453 E CA 0.447 56.840 56.400 -0.012 0.000 0.799 453 E CB -0.303 29.384 29.700 -0.022 0.000 0.755 453 E HN 0.051 nan 8.360 nan 0.000 0.447 454 S N 1.227 116.911 115.700 -0.027 0.000 2.380 454 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 454 S C 2.110 176.662 174.600 -0.080 0.000 1.050 454 S CA 1.358 59.501 58.200 -0.096 0.000 1.100 454 S CB -0.450 62.719 63.200 -0.052 0.000 0.984 454 S HN 0.227 nan 8.310 nan 0.000 0.434 455 L N 0.634 121.874 121.223 0.028 0.000 2.201 455 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 455 L C 2.736 179.601 176.870 -0.008 0.000 1.105 455 L CA 0.946 55.805 54.840 0.031 0.000 0.775 455 L CB -0.469 41.643 42.059 0.090 0.000 0.913 455 L HN 0.257 nan 8.230 nan 0.000 0.440 456 R N 0.712 121.208 120.500 -0.007 0.000 2.075 456 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 456 R C 2.344 178.631 176.300 -0.022 0.000 1.126 456 R CA 1.197 57.293 56.100 -0.007 0.000 0.963 456 R CB -0.184 30.114 30.300 -0.002 0.000 0.858 456 R HN 0.268 nan 8.270 nan 0.000 0.435 457 L N 0.894 122.088 121.223 -0.048 0.000 1.990 457 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 457 L C 2.488 179.309 176.870 -0.082 0.000 1.072 457 L CA 1.542 56.347 54.840 -0.059 0.000 0.755 457 L CB -0.549 41.459 42.059 -0.085 0.000 0.889 457 L HN 0.219 nan 8.230 nan 0.000 0.432 458 L N -0.649 120.472 121.223 -0.169 0.000 2.043 458 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 458 L C 2.258 179.115 176.870 -0.023 0.000 1.075 458 L CA 1.323 56.007 54.840 -0.259 0.000 0.752 458 L CB -0.870 40.974 42.059 -0.358 0.000 0.891 458 L HN 0.356 nan 8.230 nan 0.000 0.432 459 D N -0.558 119.845 120.400 0.005 0.000 2.144 459 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 459 D C 2.144 178.479 176.300 0.058 0.000 0.978 459 D CA 0.844 54.874 54.000 0.050 0.000 0.833 459 D CB -0.063 40.759 40.800 0.035 0.000 0.961 459 D HN 0.320 nan 8.370 nan 0.000 0.470 460 E N 1.040 121.264 120.200 0.040 0.000 2.017 460 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 460 E C 1.874 178.514 176.600 0.066 0.000 0.997 460 E CA 0.868 57.293 56.400 0.041 0.000 0.804 460 E CB 0.020 29.737 29.700 0.029 0.000 0.757 460 E HN 0.151 nan 8.360 nan 0.000 0.448 461 E N 0.935 121.192 120.200 0.095 0.000 2.110 461 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 461 E C 1.946 178.646 176.600 0.166 0.000 0.988 461 E CA 1.366 57.849 56.400 0.138 0.000 0.804 461 E CB -0.147 29.666 29.700 0.188 0.000 0.745 461 E HN 0.405 nan 8.360 nan 0.000 0.458 462 E N -0.263 120.064 120.200 0.212 0.000 2.204 462 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 462 E C 1.837 178.494 176.600 0.094 0.000 0.989 462 E CA 0.967 57.475 56.400 0.179 0.000 0.824 462 E CB -0.080 29.760 29.700 0.233 0.000 0.756 462 E HN 0.251 nan 8.360 nan 0.000 0.477 463 A N 0.478 123.340 122.820 0.071 0.000 1.968 463 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 463 A C 2.412 180.000 177.584 0.006 0.000 1.169 463 A CA 1.874 53.930 52.037 0.031 0.000 0.638 463 A CB -0.927 18.087 19.000 0.023 0.000 0.812 463 A HN 0.507 nan 8.150 nan 0.000 0.446 464 T N -2.508 112.057 114.554 0.017 0.000 2.896 464 T HA -0.110 4.239 4.350 -0.000 0.000 0.263 464 T C 1.554 176.232 174.700 -0.035 0.000 1.050 464 T CA 1.557 63.647 62.100 -0.016 0.000 1.140 464 T CB -0.385 68.487 68.868 0.006 0.000 0.877 464 T HN 0.380 nan 8.240 nan 0.000 0.457 465 D N 1.788 122.212 120.400 0.040 0.000 2.084 465 D HA -0.124 4.515 4.640 -0.000 0.000 0.194 465 D C 2.165 178.476 176.300 0.018 0.000 0.990 465 D CA 1.146 55.202 54.000 0.093 0.000 0.826 465 D CB -0.376 40.513 40.800 0.148 0.000 0.971 465 D HN 0.203 nan 8.370 nan 0.000 0.453 466 N N 0.395 119.103 118.700 0.014 0.000 2.091 466 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 466 N C 1.394 176.860 175.510 -0.074 0.000 1.021 466 N CA 1.495 54.539 53.050 -0.009 0.000 0.862 466 N CB -0.613 37.874 38.487 -0.001 0.000 1.018 466 N HN 0.410 nan 8.380 nan 0.000 0.429 467 D N 0.065 120.398 120.400 -0.112 0.000 2.144 467 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 467 D C 1.794 177.911 176.300 -0.304 0.000 0.978 467 D CA 0.422 54.316 54.000 -0.176 0.000 0.833 467 D CB 0.030 40.736 40.800 -0.157 0.000 0.961 467 D HN -0.010 nan 8.370 nan 0.000 0.470 468 L N 0.628 121.612 121.223 -0.399 0.000 2.191 468 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 468 L C 2.023 178.582 176.870 -0.518 0.000 1.103 468 L CA 1.363 55.784 54.840 -0.698 0.000 0.769 468 L CB -0.832 40.441 42.059 -1.309 0.000 0.908 468 L HN 0.238 nan 8.230 nan 0.000 0.438 469 R N -1.017 119.346 120.500 -0.229 0.000 2.299 469 R HA 0.125 4.465 4.340 -0.000 0.000 0.197 469 R C 2.011 178.280 176.300 -0.052 0.000 0.971 469 R CA 0.680 56.781 56.100 0.003 0.000 1.030 469 R CB -0.071 30.301 30.300 0.120 0.000 0.932 469 R HN 0.227 nan 8.270 nan 0.000 0.477 470 A N 1.973 124.701 122.820 -0.152 0.000 1.871 470 A HA -0.030 4.290 4.320 -0.000 0.000 0.211 470 A C 1.813 179.265 177.584 -0.220 0.000 1.207 470 A CA 0.680 52.629 52.037 -0.147 0.000 0.620 470 A CB -0.044 18.868 19.000 -0.146 0.000 0.860 470 A HN 0.084 nan 8.150 nan 0.000 0.450 471 K N -0.949 119.197 120.400 -0.423 0.000 2.009 471 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 471 K C -0.333 175.929 176.600 -0.564 0.000 1.049 471 K CA 1.129 57.021 56.287 -0.658 0.000 0.929 471 K CB -0.250 31.512 32.500 -1.230 0.000 0.714 471 K HN 0.505 nan 8.250 nan 0.000 0.440 472 F N 0.211 120.123 119.950 -0.064 0.000 2.507 472 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 472 F C 1.145 176.974 175.800 0.049 0.000 1.068 472 F CA -1.175 56.831 58.000 0.010 0.000 0.965 472 F CB 1.639 40.669 39.000 0.050 0.000 1.192 472 F HN -0.260 nan 8.300 nan 0.000 0.476 473 K N 0.647 121.199 120.400 0.254 0.000 2.758 473 K HA 0.151 4.471 4.320 -0.000 0.000 0.247 473 K C 0.914 177.627 176.600 0.188 0.000 1.155 473 K CA -0.169 56.219 56.287 0.168 0.000 1.011 473 K CB -0.041 32.517 32.500 0.098 0.000 1.633 473 K HN 0.572 nan 8.250 nan 0.000 0.438 474 E N 1.342 121.623 120.200 0.136 0.000 2.511 474 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 474 E C 1.257 177.925 176.600 0.113 0.000 1.066 474 E CA 0.290 56.752 56.400 0.104 0.000 0.871 474 E CB 0.171 29.908 29.700 0.062 0.000 0.863 474 E HN 0.143 nan 8.360 nan 0.000 0.520 475 R N -0.221 120.382 120.500 0.172 0.000 2.334 475 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 475 R C 0.154 176.612 176.300 0.263 0.000 0.917 475 R CA 0.167 56.355 56.100 0.146 0.000 1.073 475 R CB 0.327 30.686 30.300 0.098 0.000 1.056 475 R HN 0.129 nan 8.270 nan 0.000 0.506 476 W N 1.241 122.580 121.300 0.064 0.000 2.492 476 W HA 0.205 4.865 4.660 -0.000 0.000 0.287 476 W C -0.531 176.009 176.519 0.034 0.000 1.008 476 W CA -0.433 56.952 57.345 0.067 0.000 1.557 476 W CB 0.986 30.542 29.460 0.161 0.000 1.419 476 W HN 0.136 nan 8.180 nan 0.000 0.408 477 Q N 2.508 122.173 119.800 -0.225 0.000 2.319 477 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 477 Q C 1.084 176.954 176.000 -0.216 0.000 0.884 477 Q CA 0.109 55.819 55.803 -0.154 0.000 0.938 477 Q CB 0.880 29.551 28.738 -0.112 0.000 1.098 477 Q HN 0.441 nan 8.270 nan 0.000 0.517 478 R N 0.943 121.204 120.500 -0.397 0.000 2.734 478 R HA 0.137 4.476 4.340 -0.000 0.000 0.266 478 R C -0.347 175.850 176.300 -0.172 0.000 1.044 478 R CA -0.003 55.914 56.100 -0.305 0.000 1.128 478 R CB -0.171 29.887 30.300 -0.404 0.000 1.010 478 R HN -0.299 nan 8.270 nan 0.000 0.461 479 T N 4.378 118.857 114.554 -0.125 0.000 2.849 479 T HA 0.037 4.386 4.350 -0.000 0.000 0.289 479 T C -2.054 172.597 174.700 -0.083 0.000 1.010 479 T CA -0.347 61.700 62.100 -0.088 0.000 1.161 479 T CB 0.108 68.926 68.868 -0.084 0.000 0.989 479 T HN 0.528 nan 8.240 nan 0.000 0.523 480 P HA 0.128 nan 4.420 nan 0.000 0.266 480 P C 0.590 177.811 177.300 -0.131 0.000 1.195 480 P CA -0.037 63.042 63.100 -0.036 0.000 0.768 480 P CB 0.483 32.177 31.700 -0.011 0.000 0.838 481 S N 2.114 117.712 115.700 -0.168 0.000 2.382 481 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 481 S C 1.543 175.883 174.600 -0.434 0.000 1.027 481 S CA 1.797 59.722 58.200 -0.458 0.000 0.991 481 S CB -0.969 62.038 63.200 -0.322 0.000 0.823 481 S HN 0.686 nan 8.310 nan 0.000 0.469 482 N N 1.910 120.529 118.700 -0.134 0.000 2.205 482 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 482 N C 1.416 176.909 175.510 -0.029 0.000 1.015 482 N CA 1.424 54.459 53.050 -0.024 0.000 0.862 482 N CB -0.455 38.042 38.487 0.016 0.000 0.986 482 N HN 0.566 nan 8.380 nan 0.000 0.429 483 E N -0.339 119.819 120.200 -0.069 0.000 2.076 483 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 483 E C 1.731 178.301 176.600 -0.051 0.000 0.979 483 E CA 0.312 56.688 56.400 -0.041 0.000 0.807 483 E CB -0.078 29.598 29.700 -0.040 0.000 0.761 483 E HN 0.308 nan 8.360 nan 0.000 0.454 484 L N 0.341 121.473 121.223 -0.151 0.000 2.131 484 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 484 L C 1.145 178.049 176.870 0.057 0.000 1.092 484 L CA 1.573 56.329 54.840 -0.141 0.000 0.759 484 L CB -0.225 41.642 42.059 -0.320 0.000 0.903 484 L HN 0.225 nan 8.230 nan 0.000 0.435 485 Y N -1.143 119.183 120.300 0.043 0.000 2.524 485 Y HA 0.198 4.748 4.550 -0.000 0.000 0.266 485 Y C 2.049 177.984 175.900 0.058 0.000 1.180 485 Y CA -0.483 57.650 58.100 0.054 0.000 1.244 485 Y CB -0.791 37.702 38.460 0.055 0.000 1.125 485 Y HN 0.222 nan 8.280 nan 0.000 0.524 486 K N 1.567 122.069 120.400 0.171 0.000 2.002 486 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 486 K C -0.700 175.959 176.600 0.099 0.000 1.048 486 K CA 1.578 57.931 56.287 0.109 0.000 0.930 486 K CB -0.760 31.779 32.500 0.064 0.000 0.714 486 K HN 0.136 nan 8.250 nan 0.000 0.438 487 P HA -0.109 nan 4.420 nan 0.000 0.225 487 P C 1.200 178.561 177.300 0.102 0.000 1.156 487 P CA 1.086 64.233 63.100 0.077 0.000 0.787 487 P CB 0.083 31.828 31.700 0.074 0.000 0.802 488 L N -0.301 121.023 121.223 0.169 0.000 2.023 488 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 488 L C 2.924 179.926 176.870 0.219 0.000 1.073 488 L CA 1.264 56.255 54.840 0.252 0.000 0.745 488 L CB -0.792 41.398 42.059 0.219 0.000 0.900 488 L HN -0.177 nan 8.230 nan 0.000 0.435 489 R N 0.255 120.855 120.500 0.167 0.000 2.170 489 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 489 R C 2.254 178.585 176.300 0.051 0.000 1.145 489 R CA 1.326 57.500 56.100 0.123 0.000 0.984 489 R CB -0.538 29.830 30.300 0.113 0.000 0.869 489 R HN 0.396 nan 8.270 nan 0.000 0.455 490 A N 1.192 124.026 122.820 0.024 0.000 1.897 490 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 490 A C 1.946 179.442 177.584 -0.148 0.000 1.181 490 A CA 0.989 53.001 52.037 -0.040 0.000 0.620 490 A CB -0.220 18.763 19.000 -0.028 0.000 0.821 490 A HN 0.281 nan 8.150 nan 0.000 0.443 491 E N -0.530 119.555 120.200 -0.192 0.000 2.038 491 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 491 E C 2.180 178.351 176.600 -0.715 0.000 1.000 491 E CA 0.936 57.013 56.400 -0.538 0.000 0.803 491 E CB -0.418 28.994 29.700 -0.480 0.000 0.750 491 E HN 0.590 nan 8.360 nan 0.000 0.448 492 G N 0.386 109.015 108.800 -0.285 0.000 2.491 492 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 492 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 492 G C 1.646 176.532 174.900 -0.023 0.000 1.180 492 G CA 1.546 46.636 45.100 -0.016 0.000 0.774 492 G HN 0.222 nan 8.290 nan 0.000 0.562 493 T N 0.974 115.499 114.554 -0.048 0.000 2.699 493 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 493 T C 2.277 176.934 174.700 -0.073 0.000 1.036 493 T CA 1.757 63.835 62.100 -0.036 0.000 1.147 493 T CB -0.399 68.451 68.868 -0.032 0.000 0.862 493 T HN 0.495 nan 8.240 nan 0.000 0.446 494 N N 0.102 118.692 118.700 -0.184 0.000 2.188 494 N HA 0.043 4.783 4.740 -0.000 0.000 0.184 494 N C 1.628 177.059 175.510 -0.132 0.000 1.018 494 N CA 0.889 53.821 53.050 -0.197 0.000 0.858 494 N CB -0.307 38.009 38.487 -0.285 0.000 0.989 494 N HN 0.369 nan 8.380 nan 0.000 0.426 495 F N 1.053 120.937 119.950 -0.110 0.000 2.126 495 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 495 F C 2.672 178.440 175.800 -0.054 0.000 1.096 495 F CA 0.665 58.604 58.000 -0.102 0.000 1.255 495 F CB -0.058 38.830 39.000 -0.185 0.000 0.997 495 F HN -0.042 nan 8.300 nan 0.000 0.479 496 R N 0.172 120.755 120.500 0.138 0.000 2.081 496 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 496 R C 2.102 178.434 176.300 0.054 0.000 1.131 496 R CA 1.950 58.096 56.100 0.076 0.000 0.960 496 R CB -0.509 29.821 30.300 0.050 0.000 0.856 496 R HN 0.136 nan 8.270 nan 0.000 0.436 497 T N -0.132 114.446 114.554 0.040 0.000 2.720 497 T HA -0.122 4.227 4.350 -0.000 0.000 0.268 497 T C 1.767 176.497 174.700 0.051 0.000 1.037 497 T CA 1.478 63.595 62.100 0.029 0.000 1.144 497 T CB -0.159 68.713 68.868 0.008 0.000 0.864 497 T HN 0.022 nan 8.240 nan 0.000 0.444 498 V N 1.272 121.238 119.914 0.087 0.000 2.358 498 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 498 V C 2.435 178.603 176.094 0.123 0.000 1.047 498 V CA 1.371 63.749 62.300 0.130 0.000 1.035 498 V CB -0.569 31.385 31.823 0.218 0.000 0.658 498 V HN 0.436 nan 8.190 nan 0.000 0.452 499 L N -0.424 120.852 121.223 0.088 0.000 2.093 499 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 499 L C 2.289 179.161 176.870 0.004 0.000 1.085 499 L CA 1.326 56.181 54.840 0.025 0.000 0.755 499 L CB -0.618 41.436 42.059 -0.008 0.000 0.904 499 L HN 0.327 nan 8.230 nan 0.000 0.435 500 D N 0.028 120.438 120.400 0.018 0.000 2.117 500 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 500 D C 2.096 178.404 176.300 0.014 0.000 0.982 500 D CA 1.045 55.050 54.000 0.009 0.000 0.828 500 D CB 0.026 40.833 40.800 0.012 0.000 0.967 500 D HN 0.146 nan 8.370 nan 0.000 0.464 501 K N 0.598 121.014 120.400 0.026 0.000 2.032 501 K HA -0.126 4.193 4.320 -0.000 0.000 0.209 501 K C 1.988 178.612 176.600 0.039 0.000 1.048 501 K CA 1.400 57.703 56.287 0.027 0.000 0.927 501 K CB -0.080 32.437 32.500 0.027 0.000 0.712 501 K HN 0.037 nan 8.250 nan 0.000 0.441 502 A N 0.395 123.253 122.820 0.064 0.000 1.858 502 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 502 A C 2.270 179.880 177.584 0.044 0.000 1.190 502 A CA 1.799 53.899 52.037 0.105 0.000 0.617 502 A CB -0.865 18.209 19.000 0.122 0.000 0.827 502 A HN 0.171 nan 8.150 nan 0.000 0.443 503 V N 0.130 120.034 119.914 -0.017 0.000 2.324 503 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 503 V C 2.766 178.863 176.094 0.004 0.000 1.060 503 V CA 2.499 64.784 62.300 -0.024 0.000 1.042 503 V CB -0.716 31.086 31.823 -0.036 0.000 0.650 503 V HN 0.777 nan 8.190 nan 0.000 0.450 504 Q N -0.517 119.290 119.800 0.010 0.000 2.083 504 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 504 Q C 2.199 178.209 176.000 0.018 0.000 0.969 504 Q CA 1.616 57.426 55.803 0.013 0.000 0.838 504 Q CB -0.223 28.520 28.738 0.010 0.000 0.900 504 Q HN 0.637 nan 8.270 nan 0.000 0.436 505 A N 0.511 123.347 122.820 0.025 0.000 2.121 505 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 505 A C 1.312 178.916 177.584 0.033 0.000 1.154 505 A CA 1.549 53.600 52.037 0.024 0.000 0.679 505 A CB -0.191 18.824 19.000 0.026 0.000 0.795 505 A HN 0.395 nan 8.150 nan 0.000 0.458 506 D N -0.424 120.003 120.400 0.047 0.000 2.162 506 D HA 0.029 4.668 4.640 -0.000 0.000 0.205 506 D C 2.175 178.495 176.300 0.034 0.000 0.964 506 D CA 1.248 55.278 54.000 0.050 0.000 0.847 506 D CB -0.753 40.088 40.800 0.067 0.000 0.988 506 D HN 0.343 nan 8.370 nan 0.000 0.480 507 G N 1.070 109.887 108.800 0.028 0.000 2.505 507 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 507 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 507 G C 1.511 176.430 174.900 0.033 0.000 1.145 507 G CA 0.743 45.861 45.100 0.029 0.000 0.761 507 G HN 0.183 nan 8.290 nan 0.000 0.571 508 Q N -0.025 119.790 119.800 0.025 0.000 2.170 508 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 508 Q C 2.894 178.908 176.000 0.023 0.000 0.976 508 Q CA 0.866 56.682 55.803 0.022 0.000 0.858 508 Q CB -0.507 28.238 28.738 0.011 0.000 0.907 508 Q HN 0.466 nan 8.270 nan 0.000 0.433 509 V N 0.779 120.705 119.914 0.019 0.000 2.446 509 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 509 V C 2.398 178.525 176.094 0.056 0.000 1.039 509 V CA 1.644 63.950 62.300 0.009 0.000 1.045 509 V CB -0.359 31.451 31.823 -0.022 0.000 0.681 509 V HN 0.275 nan 8.190 nan 0.000 0.459 510 K N 0.394 120.836 120.400 0.070 0.000 2.026 510 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 510 K C 2.091 178.793 176.600 0.169 0.000 1.048 510 K CA 2.018 58.389 56.287 0.139 0.000 0.929 510 K CB -0.117 32.443 32.500 0.100 0.000 0.713 510 K HN 0.377 nan 8.250 nan 0.000 0.439 511 E N 0.189 120.450 120.200 0.102 0.000 2.051 511 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 511 E C 2.047 178.707 176.600 0.099 0.000 0.991 511 E CA 1.472 57.922 56.400 0.083 0.000 0.799 511 E CB -0.383 29.351 29.700 0.057 0.000 0.748 511 E HN 0.510 nan 8.360 nan 0.000 0.449 512 C N 0.021 119.382 119.300 0.103 0.000 2.413 512 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 512 C C 2.610 177.708 174.990 0.180 0.000 1.265 512 C CA 1.222 60.313 59.018 0.122 0.000 1.752 512 C CB -1.293 26.468 27.740 0.035 0.000 1.998 512 C HN 0.658 nan 8.230 nan 0.000 0.489 513 Y N 1.358 121.671 120.300 0.021 0.000 2.263 513 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 513 Y C 2.490 178.447 175.900 0.095 0.000 1.130 513 Y CA 1.988 60.108 58.100 0.033 0.000 1.179 513 Y CB -0.741 37.716 38.460 -0.006 0.000 0.998 513 Y HN 0.434 nan 8.280 nan 0.000 0.532 514 Q N -0.453 119.278 119.800 -0.116 0.000 2.224 514 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 514 Q C 1.959 177.887 176.000 -0.120 0.000 0.970 514 Q CA 1.535 57.215 55.803 -0.205 0.000 0.865 514 Q CB -0.047 28.666 28.738 -0.041 0.000 0.922 514 Q HN 0.376 nan 8.270 nan 0.000 0.445 515 S N -0.765 114.933 115.700 -0.002 0.000 2.593 515 S HA 0.012 4.482 4.470 -0.000 0.000 0.217 515 S C 0.579 175.173 174.600 -0.011 0.000 0.966 515 S CA 0.233 58.440 58.200 0.011 0.000 0.914 515 S CB 0.104 63.334 63.200 0.050 0.000 0.776 515 S HN 0.399 nan 8.310 nan 0.000 0.523 516 H N 1.489 120.503 119.070 -0.094 0.000 2.481 516 H HA 0.151 4.707 4.556 -0.000 0.000 0.291 516 H C 2.110 177.382 175.328 -0.093 0.000 1.009 516 H CA 0.926 56.943 56.048 -0.053 0.000 1.282 516 H CB -0.027 29.748 29.762 0.022 0.000 1.457 516 H HN 0.302 nan 8.280 nan 0.000 0.525 517 R N 1.127 121.550 120.500 -0.128 0.000 2.165 517 R HA -0.212 4.128 4.340 -0.000 0.000 0.254 517 R C 1.043 177.313 176.300 -0.051 0.000 1.153 517 R CA 2.120 58.122 56.100 -0.164 0.000 0.971 517 R CB -0.683 29.347 30.300 -0.451 0.000 0.878 517 R HN 0.201 nan 8.270 nan 0.000 0.449 518 D N 0.310 120.673 120.400 -0.062 0.000 2.160 518 D HA -0.178 4.461 4.640 -0.000 0.000 0.189 518 D C 1.879 178.175 176.300 -0.007 0.000 1.003 518 D CA 2.407 56.387 54.000 -0.034 0.000 0.846 518 D CB -0.643 40.132 40.800 -0.041 0.000 0.949 518 D HN 0.423 nan 8.370 nan 0.000 0.446 519 T N 0.680 115.233 114.554 -0.001 0.000 2.867 519 T HA -0.017 4.332 4.350 -0.000 0.000 0.268 519 T C 2.155 176.882 174.700 0.046 0.000 1.057 519 T CA 0.451 62.562 62.100 0.017 0.000 1.136 519 T CB -0.112 68.764 68.868 0.014 0.000 0.874 519 T HN 0.206 nan 8.240 nan 0.000 0.466 520 I N 0.967 121.582 120.570 0.075 0.000 2.493 520 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 520 I C 2.332 178.486 176.117 0.062 0.000 1.160 520 I CA 0.451 61.813 61.300 0.102 0.000 1.445 520 I CB -0.602 37.514 38.000 0.194 0.000 1.086 520 I HN 0.081 nan 8.210 nan 0.000 0.433 521 V N 1.717 121.659 119.914 0.046 0.000 2.233 521 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 521 V C 2.478 178.581 176.094 0.016 0.000 1.050 521 V CA 2.031 64.349 62.300 0.031 0.000 1.010 521 V CB -0.698 31.136 31.823 0.019 0.000 0.637 521 V HN 0.369 nan 8.190 nan 0.000 0.444 522 L N -0.719 120.511 121.223 0.012 0.000 1.989 522 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 522 L C 2.484 179.352 176.870 -0.003 0.000 1.071 522 L CA 1.628 56.470 54.840 0.004 0.000 0.749 522 L CB -0.898 41.164 42.059 0.004 0.000 0.890 522 L HN 0.247 nan 8.230 nan 0.000 0.431 523 L N -0.441 120.781 121.223 -0.002 0.000 2.197 523 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 523 L C 2.294 179.140 176.870 -0.040 0.000 1.095 523 L CA 1.070 55.898 54.840 -0.019 0.000 0.764 523 L CB -0.445 41.607 42.059 -0.011 0.000 0.897 523 L HN 0.523 nan 8.230 nan 0.000 0.436 524 C N -1.277 118.002 119.300 -0.035 0.000 2.618 524 C HA 0.060 4.520 4.460 -0.000 0.000 0.264 524 C C 1.314 176.290 174.990 -0.023 0.000 1.334 524 C CA -0.617 58.376 59.018 -0.040 0.000 1.731 524 C CB -1.007 26.716 27.740 -0.030 0.000 1.852 524 C HN 0.255 nan 8.230 nan 0.000 0.566 525 K N 2.406 122.796 120.400 -0.016 0.000 2.168 525 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 525 K C -2.237 174.355 176.600 -0.014 0.000 1.010 525 K CA -0.983 55.297 56.287 -0.011 0.000 0.929 525 K CB 0.039 32.535 32.500 -0.006 0.000 0.998 525 K HN 0.094 nan 8.250 nan 0.000 0.479 526 P HA -0.078 nan 4.420 nan 0.000 0.271 526 P C 0.377 177.670 177.300 -0.013 0.000 1.233 526 P CA 0.129 63.221 63.100 -0.012 0.000 0.789 526 P CB 0.661 32.356 31.700 -0.008 0.000 0.951 527 E N 1.675 121.867 120.200 -0.014 0.000 2.035 527 E HA -0.219 4.131 4.350 -0.000 0.000 0.204 527 E C -0.862 175.732 176.600 -0.011 0.000 1.025 527 E CA 2.200 58.591 56.400 -0.014 0.000 0.835 527 E CB -1.556 28.136 29.700 -0.014 0.000 0.764 527 E HN 0.340 nan 8.360 nan 0.000 0.457 528 P HA -0.200 nan 4.420 nan 0.000 0.215 528 P C 0.671 177.968 177.300 -0.005 0.000 1.163 528 P CA 1.903 64.999 63.100 -0.006 0.000 0.894 528 P CB -0.085 31.612 31.700 -0.005 0.000 0.791 529 E N -1.310 118.886 120.200 -0.005 0.000 2.274 529 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 529 E C 1.864 178.461 176.600 -0.005 0.000 0.996 529 E CA 0.408 56.805 56.400 -0.004 0.000 0.840 529 E CB -0.529 29.169 29.700 -0.003 0.000 0.772 529 E HN 0.151 nan 8.360 nan 0.000 0.491 530 L N 1.656 122.875 121.223 -0.007 0.000 2.109 530 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 530 L C 1.832 178.699 176.870 -0.006 0.000 1.086 530 L CA 1.665 56.501 54.840 -0.008 0.000 0.760 530 L CB -0.506 41.545 42.059 -0.013 0.000 0.910 530 L HN 0.047 nan 8.230 nan 0.000 0.437 531 N N -0.358 118.338 118.700 -0.006 0.000 2.244 531 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 531 N C 1.470 176.978 175.510 -0.003 0.000 1.016 531 N CA 0.863 53.910 53.050 -0.005 0.000 0.866 531 N CB 0.013 38.497 38.487 -0.005 0.000 0.980 531 N HN 0.454 nan 8.380 nan 0.000 0.430 532 A N -0.264 122.555 122.820 -0.003 0.000 2.261 532 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 532 A C 1.445 179.027 177.584 -0.002 0.000 1.223 532 A CA 0.641 52.676 52.037 -0.002 0.000 0.833 532 A CB -0.237 18.762 19.000 -0.002 0.000 0.830 532 A HN 0.448 nan 8.150 nan 0.000 0.483 533 A N -0.653 122.166 122.820 -0.002 0.000 2.358 533 A HA 0.469 4.788 4.320 -0.000 0.000 0.223 533 A C 0.466 178.050 177.584 -0.000 0.000 1.218 533 A CA -0.050 51.986 52.037 -0.001 0.000 0.942 533 A CB 0.190 19.189 19.000 -0.001 0.000 1.005 533 A HN 0.355 nan 8.150 nan 0.000 0.514 534 I N 3.086 123.656 120.570 0.000 0.000 2.306 534 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 534 I C -2.248 173.870 176.117 0.002 0.000 1.036 534 I CA -2.113 59.188 61.300 0.002 0.000 1.221 534 I CB 1.208 39.210 38.000 0.003 0.000 1.385 534 I HN 0.086 nan 8.210 nan 0.000 0.472 535 P HA 0.092 nan 4.420 nan 0.000 0.271 535 P C -0.277 177.024 177.300 0.003 0.000 1.238 535 P CA -0.182 62.919 63.100 0.002 0.000 0.794 535 P CB 0.685 32.386 31.700 0.002 0.000 0.959 536 S N -0.859 114.842 115.700 0.002 0.000 2.687 536 S HA 0.578 5.048 4.470 -0.000 0.000 0.283 536 S C 0.805 175.406 174.600 0.001 0.000 1.170 536 S CA 0.092 58.293 58.200 0.002 0.000 1.008 536 S CB 1.478 64.678 63.200 0.000 0.000 1.026 536 S HN 0.654 nan 8.310 nan 0.000 0.541 537 A N 1.383 124.204 122.820 0.001 0.000 1.773 537 A HA 0.595 4.915 4.320 -0.000 0.000 0.210 537 A C -0.268 177.313 177.584 -0.005 0.000 1.775 537 A CA -0.084 51.953 52.037 -0.001 0.000 1.157 537 A CB 0.185 19.186 19.000 0.002 0.000 1.119 537 A HN 0.640 nan 8.150 nan 0.000 0.501 538 N N -1.025 117.673 118.700 -0.004 0.000 7.486 538 N HA 0.131 4.871 4.740 -0.000 0.000 0.083 538 N C -3.426 172.081 175.510 -0.005 0.000 0.890 538 N CA -0.500 52.546 53.050 -0.007 0.000 1.265 538 N CB 0.108 38.587 38.487 -0.013 0.000 1.233 538 N HN -0.011 nan 8.380 nan 0.000 1.224 539 P HA 0.250 nan 4.420 nan 0.000 0.267 539 P C -0.806 176.492 177.300 -0.003 0.000 1.200 539 P CA -0.214 62.886 63.100 -0.000 0.000 0.772 539 P CB 0.449 32.148 31.700 -0.001 0.000 0.855 540 A N 3.132 125.954 122.820 0.004 0.000 2.736 540 A HA 0.170 4.490 4.320 -0.000 0.000 0.335 540 A C 1.148 178.736 177.584 0.006 0.000 1.446 540 A CA -0.386 51.652 52.037 0.001 0.000 1.028 540 A CB -0.431 18.580 19.000 0.018 0.000 1.154 540 A HN 0.450 nan 8.150 nan 0.000 0.507 541 K N 0.431 120.830 120.400 -0.003 0.000 2.155 541 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 541 K C 0.980 177.583 176.600 0.005 0.000 1.052 541 K CA 1.683 57.970 56.287 0.001 0.000 0.948 541 K CB 0.027 32.525 32.500 -0.004 0.000 0.728 541 K HN 0.801 nan 8.250 nan 0.000 0.448 545 G N 1.266 110.087 108.800 0.036 0.000 2.211 545 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.201 545 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.201 545 G C 0.050 174.967 174.900 0.029 0.000 0.997 545 G CA -0.002 45.114 45.100 0.026 0.000 0.652 545 G HN 1.003 nan 8.290 nan 0.000 0.500 546 S N 0.399 116.124 115.700 0.042 0.000 2.584 546 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 546 S C 1.247 175.871 174.600 0.040 0.000 1.346 546 S CA 0.456 58.682 58.200 0.043 0.000 1.018 546 S CB 1.431 64.667 63.200 0.060 0.000 0.899 546 S HN 0.211 nan 8.310 nan 0.000 0.542 547 E N 1.064 121.284 120.200 0.033 0.000 2.106 547 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 547 E C 2.161 178.782 176.600 0.035 0.000 0.984 547 E CA 0.762 57.179 56.400 0.028 0.000 0.806 547 E CB -0.768 28.944 29.700 0.021 0.000 0.750 547 E HN 0.533 nan 8.360 nan 0.000 0.458 548 V N 1.490 121.436 119.914 0.053 0.000 2.233 548 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 548 V C 2.631 178.762 176.094 0.061 0.000 1.050 548 V CA 1.640 63.982 62.300 0.071 0.000 1.010 548 V CB -0.715 31.176 31.823 0.113 0.000 0.637 548 V HN 0.062 nan 8.190 nan 0.000 0.444 549 V N 0.606 120.571 119.914 0.085 0.000 2.324 549 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 549 V C 2.368 178.457 176.094 -0.009 0.000 1.060 549 V CA 2.248 64.563 62.300 0.026 0.000 1.042 549 V CB -0.953 30.917 31.823 0.077 0.000 0.650 549 V HN 0.576 nan 8.190 nan 0.000 0.450 550 N N 0.260 118.966 118.700 0.010 0.000 2.018 550 N HA -0.162 4.578 4.740 -0.000 0.000 0.196 550 N C 1.824 177.330 175.510 -0.007 0.000 1.043 550 N CA 1.728 54.778 53.050 0.001 0.000 0.856 550 N CB -0.856 37.635 38.487 0.008 0.000 1.042 550 N HN 0.340 nan 8.380 nan 0.000 0.423 551 V N 1.514 121.428 119.914 -0.001 0.000 2.282 551 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 551 V C 2.429 178.513 176.094 -0.015 0.000 1.057 551 V CA 1.306 63.605 62.300 -0.003 0.000 1.032 551 V CB -0.608 31.219 31.823 0.007 0.000 0.645 551 V HN 0.212 nan 8.190 nan 0.000 0.447 552 L N 0.354 121.560 121.223 -0.029 0.000 2.012 552 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 552 L C 2.439 179.272 176.870 -0.062 0.000 1.073 552 L CA 2.370 57.175 54.840 -0.058 0.000 0.748 552 L CB -0.925 41.062 42.059 -0.120 0.000 0.891 552 L HN 0.334 nan 8.230 nan 0.000 0.431 553 K N -1.613 118.752 120.400 -0.059 0.000 2.147 553 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 553 K C 2.342 178.923 176.600 -0.032 0.000 1.049 553 K CA 1.440 57.697 56.287 -0.050 0.000 0.936 553 K CB -0.206 32.270 32.500 -0.040 0.000 0.722 553 K HN 0.364 nan 8.250 nan 0.000 0.446 554 S N -0.107 115.578 115.700 -0.024 0.000 2.371 554 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 554 S C 1.751 176.342 174.600 -0.016 0.000 1.029 554 S CA 0.706 58.897 58.200 -0.016 0.000 0.978 554 S CB -0.187 63.007 63.200 -0.010 0.000 0.833 554 S HN 0.227 nan 8.310 nan 0.000 0.466 555 L N 1.927 123.139 121.223 -0.018 0.000 2.013 555 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 555 L C 2.321 179.179 176.870 -0.019 0.000 1.073 555 L CA 1.649 56.480 54.840 -0.016 0.000 0.753 555 L CB -1.293 40.757 42.059 -0.016 0.000 0.890 555 L HN 0.375 nan 8.230 nan 0.000 0.432 556 L N -1.837 119.370 121.223 -0.027 0.000 2.131 556 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 556 L C 2.672 179.531 176.870 -0.019 0.000 1.092 556 L CA 1.225 56.048 54.840 -0.027 0.000 0.759 556 L CB -0.630 41.405 42.059 -0.040 0.000 0.903 556 L HN 0.275 nan 8.230 nan 0.000 0.435 557 S N 0.076 115.766 115.700 -0.018 0.000 2.355 557 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 557 S C 1.847 176.442 174.600 -0.008 0.000 1.031 557 S CA 1.292 59.484 58.200 -0.012 0.000 0.993 557 S CB -0.169 63.023 63.200 -0.012 0.000 0.859 557 S HN 0.433 nan 8.310 nan 0.000 0.453 558 N N 1.755 120.450 118.700 -0.008 0.000 2.007 558 N HA -0.135 4.605 4.740 -0.000 0.000 0.197 558 N C 1.666 177.173 175.510 -0.004 0.000 1.050 558 N CA 1.494 54.540 53.050 -0.005 0.000 0.856 558 N CB -1.104 37.380 38.487 -0.005 0.000 1.050 558 N HN 0.371 nan 8.380 nan 0.000 0.423 559 L N 1.717 122.937 121.223 -0.006 0.000 2.189 559 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 559 L C 1.639 178.508 176.870 -0.001 0.000 1.097 559 L CA 1.755 56.593 54.840 -0.004 0.000 0.764 559 L CB -0.707 41.349 42.059 -0.007 0.000 0.900 559 L HN 0.084 nan 8.230 nan 0.000 0.436 560 D N -0.815 119.584 120.400 -0.001 0.000 2.149 560 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 560 D C 1.889 178.191 176.300 0.004 0.000 0.972 560 D CA 0.754 54.756 54.000 0.003 0.000 0.835 560 D CB 0.262 41.063 40.800 0.000 0.000 0.966 560 D HN 0.377 nan 8.370 nan 0.000 0.476 561 E N 0.132 120.334 120.200 0.002 0.000 2.152 561 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 561 E C 2.359 178.961 176.600 0.003 0.000 0.983 561 E CA 0.143 56.545 56.400 0.003 0.000 0.818 561 E CB -0.278 29.422 29.700 0.001 0.000 0.758 561 E HN 0.187 nan 8.360 nan 0.000 0.467 562 V N 2.161 122.076 119.914 0.002 0.000 2.244 562 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 562 V C 2.463 178.559 176.094 0.004 0.000 1.042 562 V CA 2.344 64.646 62.300 0.002 0.000 1.006 562 V CB -0.462 31.361 31.823 0.000 0.000 0.641 562 V HN 0.348 nan 8.190 nan 0.000 0.446 563 K N 0.260 120.663 120.400 0.005 0.000 2.288 563 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 563 K C 2.151 178.757 176.600 0.010 0.000 1.048 563 K CA 1.323 57.614 56.287 0.007 0.000 0.956 563 K CB -0.187 32.320 32.500 0.010 0.000 0.746 563 K HN 0.243 nan 8.250 nan 0.000 0.461 564 K N 2.208 122.614 120.400 0.010 0.000 2.025 564 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 564 K C 1.930 178.535 176.600 0.009 0.000 1.049 564 K CA 2.037 58.331 56.287 0.012 0.000 0.933 564 K CB -0.062 32.444 32.500 0.011 0.000 0.714 564 K HN 0.590 nan 8.250 nan 0.000 0.438 565 E N -0.004 120.200 120.200 0.007 0.000 2.338 565 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 565 E C 1.873 178.477 176.600 0.006 0.000 1.007 565 E CA 0.526 56.929 56.400 0.006 0.000 0.849 565 E CB -0.099 29.604 29.700 0.004 0.000 0.774 565 E HN 0.205 nan 8.360 nan 0.000 0.506 566 R N 0.947 121.450 120.500 0.005 0.000 2.081 566 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 566 R C 2.210 178.512 176.300 0.004 0.000 1.131 566 R CA 1.845 57.947 56.100 0.003 0.000 0.960 566 R CB -0.156 30.145 30.300 0.001 0.000 0.856 566 R HN 0.349 nan 8.270 nan 0.000 0.436 567 E N -0.535 119.668 120.200 0.005 0.000 2.130 567 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 567 E C 1.948 178.552 176.600 0.008 0.000 0.998 567 E CA 1.228 57.632 56.400 0.006 0.000 0.806 567 E CB -0.198 29.506 29.700 0.008 0.000 0.738 567 E HN 0.510 nan 8.360 nan 0.000 0.459 568 G N 0.446 109.251 108.800 0.008 0.000 2.559 568 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 568 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 568 G C 1.442 176.349 174.900 0.011 0.000 1.126 568 G CA 0.267 45.373 45.100 0.009 0.000 0.778 568 G HN 0.083 nan 8.290 nan 0.000 0.543 569 L N -0.854 120.375 121.223 0.011 0.000 2.388 569 L HA 0.244 4.584 4.340 -0.000 0.000 0.209 569 L C 2.450 179.332 176.870 0.019 0.000 1.061 569 L CA 0.511 55.361 54.840 0.016 0.000 0.834 569 L CB -0.250 41.817 42.059 0.012 0.000 1.029 569 L HN 0.204 nan 8.230 nan 0.000 0.473 570 E N 1.254 121.461 120.200 0.011 0.000 2.070 570 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 570 E C 1.780 178.390 176.600 0.016 0.000 1.004 570 E CA 2.121 58.526 56.400 0.009 0.000 0.805 570 E CB 0.084 29.784 29.700 -0.001 0.000 0.744 570 E HN 0.405 nan 8.360 nan 0.000 0.451 571 N N 0.535 119.245 118.700 0.016 0.000 2.084 571 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 571 N C 1.372 176.901 175.510 0.030 0.000 1.030 571 N CA 1.599 54.661 53.050 0.020 0.000 0.849 571 N CB -0.113 38.383 38.487 0.015 0.000 1.012 571 N HN 0.190 nan 8.380 nan 0.000 0.423 572 D N -0.090 120.328 120.400 0.030 0.000 2.144 572 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 572 D C 1.780 178.119 176.300 0.066 0.000 0.984 572 D CA 0.515 54.536 54.000 0.035 0.000 0.834 572 D CB -0.281 40.534 40.800 0.025 0.000 0.955 572 D HN 0.095 nan 8.370 nan 0.000 0.465 573 L N 1.021 122.294 121.223 0.082 0.000 2.005 573 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 573 L C 2.093 179.051 176.870 0.148 0.000 1.072 573 L CA 1.695 56.619 54.840 0.140 0.000 0.744 573 L CB -0.435 41.669 42.059 0.076 0.000 0.895 573 L HN -0.086 nan 8.230 nan 0.000 0.433 574 K N -0.655 119.792 120.400 0.078 0.000 2.002 574 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 574 K C 1.445 178.092 176.600 0.080 0.000 1.048 574 K CA 1.651 57.976 56.287 0.063 0.000 0.930 574 K CB -0.281 32.238 32.500 0.032 0.000 0.714 574 K HN 0.440 nan 8.250 nan 0.000 0.438 575 S N 0.876 116.615 115.700 0.066 0.000 2.677 575 S HA 0.151 4.621 4.470 -0.000 0.000 0.246 575 S C 0.189 174.826 174.600 0.060 0.000 1.005 575 S CA -0.634 57.599 58.200 0.056 0.000 1.062 575 S CB -0.071 63.151 63.200 0.037 0.000 0.778 575 S HN -0.114 nan 8.310 nan 0.000 0.461 576 V N 2.933 122.899 119.914 0.087 0.000 2.470 576 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 576 V C 0.313 176.462 176.094 0.092 0.000 1.040 576 V CA -0.228 62.105 62.300 0.056 0.000 1.008 576 V CB 0.622 32.428 31.823 -0.029 0.000 0.990 576 V HN 0.560 nan 8.190 nan 0.000 0.477 577 N N 4.520 123.270 118.700 0.083 0.000 2.735 577 N HA 0.264 5.004 4.740 -0.000 0.000 0.312 577 N C -0.987 174.588 175.510 0.107 0.000 1.843 577 N CA -0.358 52.744 53.050 0.086 0.000 0.945 577 N CB 0.187 38.704 38.487 0.050 0.000 1.299 577 N HN 0.526 nan 8.380 nan 0.000 0.489 578 F N 0.384 120.330 119.950 -0.007 0.000 2.404 578 F HA 0.402 4.929 4.527 -0.000 0.000 0.339 578 F C 0.638 176.459 175.800 0.036 0.000 1.105 578 F CA -0.696 57.302 58.000 -0.004 0.000 1.087 578 F CB 0.839 39.813 39.000 -0.043 0.000 1.143 578 F HN 0.129 nan 8.300 nan 0.000 0.491 582 S N 1.850 117.571 115.700 0.036 0.000 2.348 582 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 582 S C 1.888 176.499 174.600 0.017 0.000 1.033 582 S CA 1.856 60.058 58.200 0.005 0.000 1.010 582 S CB -0.429 62.747 63.200 -0.039 0.000 0.891 582 S HN 0.644 nan 8.310 nan 0.000 0.442 583 K N 0.159 120.591 120.400 0.052 0.000 2.059 583 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 583 K C 1.920 178.561 176.600 0.067 0.000 1.050 583 K CA 1.755 58.094 56.287 0.088 0.000 0.927 583 K CB -0.342 32.273 32.500 0.192 0.000 0.714 583 K HN 0.320 nan 8.250 nan 0.000 0.447 584 F N 1.311 121.175 119.950 -0.143 0.000 2.075 584 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 584 F C 1.759 177.441 175.800 -0.196 0.000 1.113 584 F CA 1.387 59.209 58.000 -0.297 0.000 1.218 584 F CB -0.255 38.265 39.000 -0.799 0.000 0.984 584 F HN -0.018 nan 8.300 nan 0.000 0.472 585 L N -0.450 120.689 121.223 -0.140 0.000 2.191 585 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 585 L C 2.200 178.966 176.870 -0.173 0.000 1.103 585 L CA 1.568 56.297 54.840 -0.186 0.000 0.769 585 L CB -0.888 41.139 42.059 -0.053 0.000 0.908 585 L HN 0.206 nan 8.230 nan 0.000 0.438 586 T N -0.390 114.091 114.554 -0.121 0.000 2.777 586 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 586 T C 2.036 176.660 174.700 -0.126 0.000 1.040 586 T CA 1.160 63.203 62.100 -0.094 0.000 1.141 586 T CB -0.197 68.643 68.868 -0.048 0.000 0.868 586 T HN 0.438 nan 8.240 nan 0.000 0.444 587 A N 1.180 123.899 122.820 -0.168 0.000 1.933 587 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 587 A C 2.164 179.602 177.584 -0.244 0.000 1.175 587 A CA 1.120 53.048 52.037 -0.181 0.000 0.628 587 A CB -0.707 18.187 19.000 -0.177 0.000 0.814 587 A HN 0.344 nan 8.150 nan 0.000 0.444 588 L N -0.833 120.168 121.223 -0.369 0.000 2.217 588 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 588 L C 2.740 179.499 176.870 -0.186 0.000 1.107 588 L CA 1.415 56.055 54.840 -0.332 0.000 0.783 588 L CB -0.888 40.893 42.059 -0.463 0.000 0.919 588 L HN 0.389 nan 8.230 nan 0.000 0.442 589 A N -1.324 121.404 122.820 -0.153 0.000 1.841 589 A HA -0.239 4.081 4.320 -0.000 0.000 0.214 589 A C 2.222 179.758 177.584 -0.079 0.000 1.195 589 A CA 1.567 53.546 52.037 -0.097 0.000 0.611 589 A CB -0.617 18.336 19.000 -0.078 0.000 0.835 589 A HN 0.468 nan 8.150 nan 0.000 0.443 590 Q N -0.030 119.723 119.800 -0.079 0.000 1.956 590 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 590 Q C -0.150 175.817 176.000 -0.055 0.000 0.998 590 Q CA 1.731 57.499 55.803 -0.058 0.000 0.855 590 Q CB -0.224 28.482 28.738 -0.052 0.000 0.928 590 Q HN 0.609 nan 8.270 nan 0.000 0.418 591 D N -1.974 118.386 120.400 -0.066 0.000 2.332 591 D HA 0.236 4.876 4.640 -0.000 0.000 0.252 591 D C 0.294 176.556 176.300 -0.064 0.000 1.050 591 D CA 0.279 54.246 54.000 -0.056 0.000 0.970 591 D CB 1.317 42.087 40.800 -0.050 0.000 1.141 591 D HN 0.357 nan 8.370 nan 0.000 0.485 592 G N -0.172 108.600 108.800 -0.046 0.000 2.948 592 G HA2 0.143 4.103 3.960 -0.000 0.000 0.174 592 G HA3 0.143 4.103 3.960 -0.000 0.000 0.174 592 G C 0.094 174.966 174.900 -0.046 0.000 1.839 592 G CA -0.061 45.014 45.100 -0.042 0.000 0.908 592 G HN 0.404 nan 8.290 nan 0.000 0.419 593 V N 0.654 120.552 119.914 -0.026 0.000 2.427 593 V HA 0.559 4.679 4.120 -0.000 0.000 0.268 593 V C -0.081 176.007 176.094 -0.010 0.000 1.046 593 V CA -0.802 61.489 62.300 -0.015 0.000 0.970 593 V CB -0.173 31.649 31.823 -0.002 0.000 1.001 593 V HN 0.584 nan 8.190 nan 0.000 0.476 594 I N 1.216 121.782 120.570 -0.006 0.000 3.239 594 I HA 0.620 4.790 4.170 -0.000 0.000 0.314 594 I C -0.099 176.049 176.117 0.052 0.000 1.126 594 I CA -1.269 60.038 61.300 0.011 0.000 0.973 594 I CB 1.800 39.793 38.000 -0.011 0.000 1.252 594 I HN 0.326 nan 8.210 nan 0.000 0.463 595 N N 1.642 120.381 118.700 0.065 0.000 2.739 595 N HA 0.105 4.845 4.740 -0.000 0.000 0.266 595 N C 0.467 176.064 175.510 0.145 0.000 1.168 595 N CA 0.341 53.444 53.050 0.087 0.000 1.055 595 N CB 0.061 38.588 38.487 0.066 0.000 1.393 595 N HN 0.727 nan 8.380 nan 0.000 0.514 596 E N 1.233 121.550 120.200 0.195 0.000 2.077 596 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 596 E C 0.906 177.651 176.600 0.243 0.000 0.989 596 E CA 1.406 58.008 56.400 0.336 0.000 0.800 596 E CB 0.268 30.205 29.700 0.395 0.000 0.746 596 E HN 0.559 nan 8.360 nan 0.000 0.452 597 E N 0.765 121.048 120.200 0.139 0.000 2.047 597 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 597 E C 1.981 178.618 176.600 0.063 0.000 0.987 597 E CA 1.245 57.688 56.400 0.072 0.000 0.799 597 E CB -0.234 29.493 29.700 0.044 0.000 0.752 597 E HN 0.280 nan 8.360 nan 0.000 0.449 598 A N 0.822 123.686 122.820 0.073 0.000 1.902 598 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 598 A C 2.131 179.766 177.584 0.085 0.000 1.181 598 A CA 1.192 53.267 52.037 0.062 0.000 0.623 598 A CB -0.632 18.402 19.000 0.057 0.000 0.818 598 A HN 0.245 nan 8.150 nan 0.000 0.443 599 L N 0.007 121.314 121.223 0.139 0.000 2.012 599 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 599 L C 2.614 179.597 176.870 0.189 0.000 1.073 599 L CA 2.601 57.558 54.840 0.195 0.000 0.748 599 L CB -1.152 41.087 42.059 0.299 0.000 0.891 599 L HN 0.376 nan 8.230 nan 0.000 0.431 600 S N -1.327 114.462 115.700 0.149 0.000 2.365 600 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 600 S C 2.067 176.624 174.600 -0.072 0.000 1.039 600 S CA 1.718 59.873 58.200 -0.075 0.000 1.033 600 S CB -0.496 62.568 63.200 -0.227 0.000 0.887 600 S HN 0.318 nan 8.310 nan 0.000 0.447 601 V N 1.332 121.231 119.914 -0.025 0.000 2.324 601 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 601 V C 2.614 178.707 176.094 -0.002 0.000 1.060 601 V CA 2.430 64.717 62.300 -0.021 0.000 1.042 601 V CB -1.355 30.464 31.823 -0.006 0.000 0.650 601 V HN 0.618 nan 8.190 nan 0.000 0.450 602 T N -0.629 113.941 114.554 0.026 0.000 2.701 602 T HA -0.199 4.151 4.350 -0.000 0.000 0.263 602 T C 1.903 176.620 174.700 0.029 0.000 1.040 602 T CA 1.632 63.751 62.100 0.032 0.000 1.147 602 T CB -0.255 68.645 68.868 0.053 0.000 0.865 602 T HN 0.497 nan 8.240 nan 0.000 0.426 603 E N 0.974 121.209 120.200 0.060 0.000 2.204 603 E HA -0.016 4.333 4.350 -0.000 0.000 0.195 603 E C 1.911 178.523 176.600 0.020 0.000 0.990 603 E CA 0.795 57.235 56.400 0.065 0.000 0.821 603 E CB -0.513 29.303 29.700 0.193 0.000 0.750 603 E HN 0.466 nan 8.360 nan 0.000 0.477 604 L N 0.526 121.757 121.223 0.014 0.000 2.179 604 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 604 L C 2.327 179.239 176.870 0.069 0.000 1.096 604 L CA 1.282 56.165 54.840 0.071 0.000 0.779 604 L CB -0.429 41.631 42.059 0.002 0.000 0.922 604 L HN 0.257 nan 8.230 nan 0.000 0.443 605 D N 0.638 121.049 120.400 0.017 0.000 2.178 605 D HA -0.225 4.415 4.640 -0.000 0.000 0.202 605 D C 2.192 178.479 176.300 -0.022 0.000 0.974 605 D CA 0.932 54.936 54.000 0.006 0.000 0.841 605 D CB 0.216 41.014 40.800 -0.002 0.000 0.953 605 D HN 0.238 nan 8.370 nan 0.000 0.478 606 R N 0.218 120.689 120.500 -0.048 0.000 2.062 606 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 606 R C 2.370 178.567 176.300 -0.173 0.000 1.128 606 R CA 1.084 57.124 56.100 -0.099 0.000 0.960 606 R CB 0.060 30.295 30.300 -0.108 0.000 0.855 606 R HN 0.062 nan 8.270 nan 0.000 0.432 607 V N -0.546 119.236 119.914 -0.220 0.000 2.300 607 V HA -0.152 3.968 4.120 -0.000 0.000 0.241 607 V C 1.527 177.396 176.094 -0.374 0.000 1.034 607 V CA 1.457 63.517 62.300 -0.400 0.000 1.021 607 V CB -0.506 30.990 31.823 -0.546 0.000 0.662 607 V HN 0.312 nan 8.190 nan 0.000 0.458 608 Y N 0.951 121.196 120.300 -0.091 0.000 2.482 608 Y HA 0.288 4.838 4.550 -0.000 0.000 0.270 608 Y C 2.326 178.193 175.900 -0.055 0.000 1.152 608 Y CA 0.438 58.499 58.100 -0.064 0.000 1.292 608 Y CB -0.440 37.983 38.460 -0.060 0.000 1.070 608 Y HN 0.244 nan 8.280 nan 0.000 0.528 609 G N 0.292 109.122 108.800 0.050 0.000 2.440 609 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 609 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 609 G C 1.998 176.904 174.900 0.011 0.000 1.154 609 G CA 1.018 46.131 45.100 0.022 0.000 0.767 609 G HN 0.492 nan 8.290 nan 0.000 0.552 610 G N 0.274 109.068 108.800 -0.010 0.000 2.470 610 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 610 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 610 G C 1.696 176.598 174.900 0.003 0.000 1.121 610 G CA 0.666 45.759 45.100 -0.012 0.000 0.766 610 G HN 0.452 nan 8.290 nan 0.000 0.553 611 L N 0.255 121.492 121.223 0.023 0.000 2.357 611 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 611 L C 2.983 179.874 176.870 0.035 0.000 1.075 611 L CA 1.114 55.976 54.840 0.037 0.000 0.830 611 L CB -0.359 41.744 42.059 0.073 0.000 0.996 611 L HN 0.120 nan 8.230 nan 0.000 0.467 612 T N -2.051 112.526 114.554 0.039 0.000 2.867 612 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 612 T C 1.837 176.541 174.700 0.007 0.000 1.057 612 T CA 1.618 63.728 62.100 0.017 0.000 1.136 612 T CB -0.410 68.465 68.868 0.011 0.000 0.874 612 T HN 0.206 nan 8.240 nan 0.000 0.466 613 T N 2.034 116.593 114.554 0.007 0.000 2.643 613 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 613 T C 2.024 176.725 174.700 0.001 0.000 1.045 613 T CA 1.180 63.281 62.100 0.002 0.000 1.155 613 T CB -0.229 68.639 68.868 -0.000 0.000 0.863 613 T HN 0.407 nan 8.240 nan 0.000 0.420 614 K N 0.505 120.907 120.400 0.003 0.000 2.063 614 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 614 K C 2.275 178.877 176.600 0.002 0.000 1.048 614 K CA 0.943 57.231 56.287 0.003 0.000 0.928 614 K CB -0.490 32.013 32.500 0.004 0.000 0.713 614 K HN 0.115 nan 8.250 nan 0.000 0.442 615 V N 1.043 120.959 119.914 0.003 0.000 2.287 615 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 615 V C 2.328 178.420 176.094 -0.004 0.000 1.053 615 V CA 1.875 64.174 62.300 -0.001 0.000 1.027 615 V CB -0.437 31.385 31.823 -0.003 0.000 0.646 615 V HN 0.322 nan 8.190 nan 0.000 0.447 616 Q N -0.238 119.559 119.800 -0.005 0.000 2.167 616 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 616 Q C 2.277 178.274 176.000 -0.005 0.000 0.970 616 Q CA 1.652 57.451 55.803 -0.006 0.000 0.855 616 Q CB -0.284 28.450 28.738 -0.006 0.000 0.911 616 Q HN 0.714 nan 8.270 nan 0.000 0.438 617 E N -1.050 119.148 120.200 -0.003 0.000 2.204 617 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 617 E C 1.636 178.235 176.600 -0.002 0.000 0.989 617 E CA 1.024 57.423 56.400 -0.002 0.000 0.824 617 E CB 0.014 29.713 29.700 -0.002 0.000 0.756 617 E HN 0.266 nan 8.360 nan 0.000 0.477 618 S N -0.004 115.695 115.700 -0.002 0.000 2.377 618 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 618 S C 2.024 176.622 174.600 -0.003 0.000 1.030 618 S CA 0.469 58.667 58.200 -0.002 0.000 0.970 618 S CB -0.081 63.118 63.200 -0.002 0.000 0.830 618 S HN 0.290 nan 8.310 nan 0.000 0.473 619 L N 1.070 122.290 121.223 -0.005 0.000 2.093 619 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 619 L C 2.848 179.715 176.870 -0.005 0.000 1.085 619 L CA 1.094 55.931 54.840 -0.006 0.000 0.755 619 L CB -0.442 41.612 42.059 -0.008 0.000 0.904 619 L HN 0.239 nan 8.230 nan 0.000 0.435 620 K N 0.869 121.266 120.400 -0.004 0.000 2.057 620 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 620 K C 2.152 178.750 176.600 -0.003 0.000 1.050 620 K CA 1.411 57.696 56.287 -0.003 0.000 0.935 620 K CB 0.044 32.542 32.500 -0.003 0.000 0.715 620 K HN 0.138 nan 8.250 nan 0.000 0.439 621 K N 1.033 121.432 120.400 -0.002 0.000 2.009 621 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 621 K C 2.280 178.878 176.600 -0.002 0.000 1.049 621 K CA 1.899 58.185 56.287 -0.002 0.000 0.929 621 K CB -0.100 32.399 32.500 -0.002 0.000 0.714 621 K HN 0.186 nan 8.250 nan 0.000 0.440 622 Q N 0.624 120.423 119.800 -0.003 0.000 2.084 622 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 622 Q C 1.689 177.687 176.000 -0.003 0.000 0.978 622 Q CA 1.716 57.517 55.803 -0.003 0.000 0.844 622 Q CB 0.004 28.740 28.738 -0.004 0.000 0.898 622 Q HN 0.371 nan 8.270 nan 0.000 0.426 623 E N -0.339 119.859 120.200 -0.003 0.000 2.048 623 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 623 E C 1.900 178.499 176.600 -0.001 0.000 1.021 623 E CA 1.264 57.663 56.400 -0.003 0.000 0.825 623 E CB -0.379 29.319 29.700 -0.003 0.000 0.756 623 E HN 0.623 nan 8.360 nan 0.000 0.454 624 G N 0.490 109.289 108.800 -0.001 0.000 2.422 624 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 624 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 624 G C 1.545 176.446 174.900 0.001 0.000 1.140 624 G CA 0.311 45.411 45.100 0.001 0.000 0.775 624 G HN 0.079 nan 8.290 nan 0.000 0.545 625 L N -0.122 121.101 121.223 -0.001 0.000 2.072 625 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 625 L C 2.863 179.731 176.870 -0.002 0.000 1.079 625 L CA 0.482 55.320 54.840 -0.002 0.000 0.752 625 L CB -0.237 41.820 42.059 -0.004 0.000 0.906 625 L HN 0.165 nan 8.230 nan 0.000 0.436 626 L N -0.337 120.884 121.223 -0.004 0.000 2.079 626 L HA -0.276 4.063 4.340 -0.000 0.000 0.210 626 L C 2.610 179.480 176.870 0.001 0.000 1.081 626 L CA 1.320 56.157 54.840 -0.005 0.000 0.752 626 L CB -0.449 41.606 42.059 -0.007 0.000 0.896 626 L HN 0.256 nan 8.230 nan 0.000 0.433 627 K N 0.292 120.694 120.400 0.003 0.000 2.032 627 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 627 K C 1.957 178.566 176.600 0.014 0.000 1.048 627 K CA 1.573 57.865 56.287 0.009 0.000 0.927 627 K CB 0.025 32.529 32.500 0.007 0.000 0.712 627 K HN 0.264 nan 8.250 nan 0.000 0.441 628 N N 0.550 119.257 118.700 0.012 0.000 2.188 628 N HA -0.134 4.605 4.740 -0.000 0.000 0.184 628 N C 1.876 177.399 175.510 0.022 0.000 1.018 628 N CA 1.274 54.333 53.050 0.016 0.000 0.858 628 N CB -0.130 38.362 38.487 0.010 0.000 0.989 628 N HN 0.237 nan 8.380 nan 0.000 0.426 629 I N 1.210 121.789 120.570 0.015 0.000 2.226 629 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 629 I C 2.498 178.646 176.117 0.050 0.000 1.100 629 I CA 1.055 62.365 61.300 0.016 0.000 1.374 629 I CB -0.078 37.918 38.000 -0.006 0.000 1.057 629 I HN 0.061 nan 8.210 nan 0.000 0.413 630 Q N 0.193 120.019 119.800 0.044 0.000 2.050 630 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 630 Q C 2.277 178.346 176.000 0.114 0.000 0.980 630 Q CA 1.949 57.798 55.803 0.077 0.000 0.840 630 Q CB -0.227 28.538 28.738 0.045 0.000 0.898 630 Q HN 0.331 nan 8.270 nan 0.000 0.424 631 V N -0.114 119.843 119.914 0.072 0.000 2.278 631 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 631 V C 2.154 178.294 176.094 0.075 0.000 1.062 631 V CA 2.173 64.511 62.300 0.063 0.000 1.038 631 V CB -0.791 31.056 31.823 0.040 0.000 0.646 631 V HN 0.325 nan 8.190 nan 0.000 0.447 632 S N -1.383 114.363 115.700 0.077 0.000 2.371 632 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 632 S C 1.935 176.612 174.600 0.129 0.000 1.029 632 S CA 1.584 59.831 58.200 0.078 0.000 0.978 632 S CB -0.419 62.805 63.200 0.040 0.000 0.833 632 S HN 0.861 nan 8.310 nan 0.000 0.466 633 H N 1.504 120.609 119.070 0.058 0.000 2.353 633 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 633 H C 2.215 177.641 175.328 0.163 0.000 1.090 633 H CA 1.877 57.996 56.048 0.120 0.000 1.327 633 H CB -0.235 29.567 29.762 0.068 0.000 1.383 633 H HN 0.327 nan 8.280 nan 0.000 0.508 634 Q N 0.019 119.862 119.800 0.072 0.000 2.077 634 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 634 Q C 2.101 178.083 176.000 -0.030 0.000 0.989 634 Q CA 2.156 57.961 55.803 0.003 0.000 0.853 634 Q CB -0.024 28.751 28.738 0.061 0.000 0.907 634 Q HN 0.711 nan 8.270 nan 0.000 0.418 635 E N -0.691 119.524 120.200 0.025 0.000 2.285 635 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 635 E C 1.487 178.114 176.600 0.044 0.000 0.997 635 E CA 0.348 56.766 56.400 0.029 0.000 0.845 635 E CB -0.012 29.718 29.700 0.050 0.000 0.782 635 E HN 0.249 nan 8.360 nan 0.000 0.491 636 F N 1.105 120.988 119.950 -0.113 0.000 2.234 636 F HA -0.009 4.518 4.527 -0.000 0.000 0.296 636 F C 1.670 177.373 175.800 -0.160 0.000 1.089 636 F CA 0.823 58.753 58.000 -0.116 0.000 1.343 636 F CB 0.188 39.129 39.000 -0.099 0.000 1.040 636 F HN -0.243 nan 8.300 nan 0.000 0.498 637 S N 1.345 116.890 115.700 -0.258 0.000 2.954 637 S HA 0.033 4.503 4.470 -0.000 0.000 0.234 637 S C 0.371 174.844 174.600 -0.211 0.000 0.978 637 S CA 0.130 58.150 58.200 -0.300 0.000 1.045 637 S CB -0.631 62.389 63.200 -0.300 0.000 0.807 637 S HN 0.128 nan 8.310 nan 0.000 0.508 641 Q N 0.505 120.233 119.800 -0.120 0.000 2.327 641 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 641 Q C -0.519 175.443 176.000 -0.063 0.000 0.952 641 Q CA -0.261 55.497 55.803 -0.076 0.000 0.884 641 Q CB 1.465 30.173 28.738 -0.051 0.000 1.224 641 Q HN 0.485 nan 8.270 nan 0.000 0.422 642 S N 1.971 117.642 115.700 -0.050 0.000 2.979 642 S HA 0.225 4.694 4.470 -0.000 0.000 0.210 642 S C -0.632 173.953 174.600 -0.025 0.000 1.364 642 S CA -0.408 57.770 58.200 -0.035 0.000 1.208 642 S CB -0.540 62.640 63.200 -0.033 0.000 1.167 642 S HN 0.494 nan 8.310 nan 0.000 0.519 643 N N 1.485 120.172 118.700 -0.022 0.000 2.405 643 N HA 0.251 4.990 4.740 -0.000 0.000 0.299 643 N C 1.169 176.674 175.510 -0.010 0.000 1.075 643 N CA -0.565 52.475 53.050 -0.016 0.000 0.884 643 N CB 0.759 39.236 38.487 -0.016 0.000 1.194 643 N HN 0.258 nan 8.380 nan 0.000 0.491 644 N N 1.670 120.365 118.700 -0.007 0.000 2.069 644 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 644 N C 0.502 176.010 175.510 -0.003 0.000 1.031 644 N CA 1.509 54.557 53.050 -0.004 0.000 0.852 644 N CB 0.198 38.682 38.487 -0.004 0.000 1.018 644 N HN 0.581 nan 8.380 nan 0.000 0.423 645 E N 0.207 120.405 120.200 -0.004 0.000 2.153 645 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 645 E C 1.994 178.594 176.600 -0.000 0.000 0.988 645 E CA 1.081 57.480 56.400 -0.002 0.000 0.811 645 E CB -0.099 29.599 29.700 -0.004 0.000 0.746 645 E HN 0.498 nan 8.360 nan 0.000 0.466 646 A N 1.368 124.187 122.820 -0.003 0.000 1.930 646 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 646 A C 1.734 179.323 177.584 0.008 0.000 1.176 646 A CA 1.310 53.348 52.037 0.000 0.000 0.632 646 A CB -0.526 18.469 19.000 -0.010 0.000 0.819 646 A HN 0.181 nan 8.150 nan 0.000 0.445 647 N N 0.098 118.802 118.700 0.006 0.000 2.149 647 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 647 N C 1.462 176.980 175.510 0.013 0.000 1.019 647 N CA 1.442 54.499 53.050 0.012 0.000 0.857 647 N CB -0.294 38.198 38.487 0.008 0.000 0.997 647 N HN 0.466 nan 8.380 nan 0.000 0.426 648 L N 0.104 121.332 121.223 0.009 0.000 2.209 648 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 648 L C 2.507 179.383 176.870 0.009 0.000 1.094 648 L CA 0.477 55.321 54.840 0.007 0.000 0.790 648 L CB -0.249 41.812 42.059 0.003 0.000 0.932 648 L HN 0.146 nan 8.230 nan 0.000 0.447 649 R N 0.869 121.376 120.500 0.011 0.000 2.057 649 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 649 R C 2.247 178.560 176.300 0.022 0.000 1.136 649 R CA 1.534 57.642 56.100 0.014 0.000 0.952 649 R CB -0.160 30.148 30.300 0.014 0.000 0.848 649 R HN 0.298 nan 8.270 nan 0.000 0.430 650 E N 0.599 120.817 120.200 0.029 0.000 2.097 650 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 650 E C 1.775 178.396 176.600 0.034 0.000 1.000 650 E CA 1.835 58.260 56.400 0.042 0.000 0.804 650 E CB -0.049 29.684 29.700 0.054 0.000 0.740 650 E HN 0.467 nan 8.360 nan 0.000 0.454 651 E N -0.383 119.832 120.200 0.025 0.000 2.085 651 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 651 E C 2.090 178.698 176.600 0.013 0.000 0.994 651 E CA 1.435 57.845 56.400 0.017 0.000 0.801 651 E CB 0.141 29.848 29.700 0.011 0.000 0.743 651 E HN 0.163 nan 8.360 nan 0.000 0.453 652 V N 0.677 120.599 119.914 0.013 0.000 2.323 652 V HA -0.218 3.901 4.120 -0.000 0.000 0.244 652 V C 2.264 178.367 176.094 0.016 0.000 1.041 652 V CA 0.956 63.262 62.300 0.010 0.000 1.025 652 V CB -0.351 31.476 31.823 0.007 0.000 0.656 652 V HN 0.314 nan 8.190 nan 0.000 0.451 653 L N 0.217 121.452 121.223 0.020 0.000 1.997 653 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 653 L C 2.424 179.310 176.870 0.027 0.000 1.074 653 L CA 1.947 56.801 54.840 0.023 0.000 0.763 653 L CB -1.305 40.772 42.059 0.030 0.000 0.890 653 L HN 0.357 nan 8.230 nan 0.000 0.434 654 K N -0.636 119.781 120.400 0.029 0.000 1.991 654 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 654 K C 1.792 178.411 176.600 0.032 0.000 1.049 654 K CA 1.552 57.857 56.287 0.029 0.000 0.932 654 K CB -0.439 32.076 32.500 0.026 0.000 0.717 654 K HN 0.352 nan 8.250 nan 0.000 0.441 655 N N 1.297 120.010 118.700 0.022 0.000 2.192 655 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 655 N C 1.895 177.430 175.510 0.041 0.000 1.013 655 N CA 1.061 54.122 53.050 0.020 0.000 0.863 655 N CB -0.360 38.126 38.487 -0.001 0.000 0.990 655 N HN 0.171 nan 8.380 nan 0.000 0.430 656 L N 0.309 121.555 121.223 0.039 0.000 2.141 656 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 656 L C 2.302 179.222 176.870 0.083 0.000 1.094 656 L CA 0.899 55.770 54.840 0.051 0.000 0.763 656 L CB -0.331 41.744 42.059 0.027 0.000 0.908 656 L HN 0.124 nan 8.230 nan 0.000 0.437 657 A N -0.733 122.133 122.820 0.076 0.000 1.968 657 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 657 A C 2.337 180.011 177.584 0.151 0.000 1.169 657 A CA 1.862 53.964 52.037 0.109 0.000 0.638 657 A CB -0.659 18.383 19.000 0.070 0.000 0.812 657 A HN 0.332 nan 8.150 nan 0.000 0.446 658 T N 0.473 115.096 114.554 0.116 0.000 2.708 658 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 658 T C 2.283 177.091 174.700 0.180 0.000 1.037 658 T CA 1.579 63.756 62.100 0.128 0.000 1.146 658 T CB -0.519 68.404 68.868 0.093 0.000 0.865 658 T HN 0.591 nan 8.240 nan 0.000 0.435 659 A N 0.888 123.814 122.820 0.177 0.000 1.903 659 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 659 A C 2.117 179.850 177.584 0.247 0.000 1.191 659 A CA 2.177 54.342 52.037 0.213 0.000 0.638 659 A CB -1.191 17.905 19.000 0.159 0.000 0.823 659 A HN 0.627 nan 8.150 nan 0.000 0.451 660 Y N 1.015 121.383 120.300 0.114 0.000 2.163 660 Y HA -0.192 4.357 4.550 -0.000 0.000 0.288 660 Y C 1.970 177.973 175.900 0.172 0.000 1.136 660 Y CA 1.964 60.137 58.100 0.122 0.000 1.147 660 Y CB -0.324 38.171 38.460 0.058 0.000 0.987 660 Y HN 0.356 nan 8.280 nan 0.000 0.509 661 D N 0.049 120.501 120.400 0.087 0.000 2.123 661 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 661 D C 1.664 177.939 176.300 -0.043 0.000 0.992 661 D CA 1.761 55.744 54.000 -0.029 0.000 0.833 661 D CB -0.436 40.406 40.800 0.071 0.000 0.954 661 D HN 0.511 nan 8.370 nan 0.000 0.455 662 N N -0.166 118.562 118.700 0.047 0.000 2.142 662 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 662 N C 1.561 177.066 175.510 -0.008 0.000 1.023 662 N CA 0.485 53.540 53.050 0.007 0.000 0.852 662 N CB -0.341 38.178 38.487 0.054 0.000 0.998 662 N HN 0.090 nan 8.380 nan 0.000 0.424 663 F N 1.655 121.565 119.950 -0.067 0.000 2.043 663 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 663 F C 2.025 177.729 175.800 -0.159 0.000 1.118 663 F CA 1.375 59.326 58.000 -0.082 0.000 1.202 663 F CB -0.649 38.317 39.000 -0.056 0.000 0.965 663 F HN -0.181 nan 8.300 nan 0.000 0.482 664 V N 0.824 120.628 119.914 -0.185 0.000 2.252 664 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 664 V C 2.470 178.390 176.094 -0.290 0.000 1.056 664 V CA 2.470 64.601 62.300 -0.283 0.000 1.022 664 V CB -0.929 30.712 31.823 -0.302 0.000 0.641 664 V HN 0.568 nan 8.190 nan 0.000 0.445 665 E N -0.306 119.763 120.200 -0.217 0.000 2.106 665 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 665 E C 2.204 178.679 176.600 -0.208 0.000 0.984 665 E CA 1.456 57.750 56.400 -0.177 0.000 0.806 665 E CB -0.132 29.491 29.700 -0.128 0.000 0.750 665 E HN 0.473 nan 8.360 nan 0.000 0.458 666 L N 0.429 121.504 121.223 -0.247 0.000 2.093 666 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 666 L C 2.338 179.014 176.870 -0.323 0.000 1.085 666 L CA 1.062 55.747 54.840 -0.259 0.000 0.755 666 L CB -0.274 41.647 42.059 -0.230 0.000 0.904 666 L HN 0.043 nan 8.230 nan 0.000 0.435 667 V N -0.434 119.203 119.914 -0.461 0.000 2.307 667 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 667 V C 2.713 178.644 176.094 -0.271 0.000 1.045 667 V CA 1.584 63.627 62.300 -0.429 0.000 1.024 667 V CB -0.674 30.778 31.823 -0.619 0.000 0.651 667 V HN 0.594 nan 8.190 nan 0.000 0.449 668 A N 0.307 122.983 122.820 -0.240 0.000 1.917 668 A HA -0.338 3.981 4.320 -0.000 0.000 0.219 668 A C 2.173 179.665 177.584 -0.153 0.000 1.182 668 A CA 2.382 54.320 52.037 -0.166 0.000 0.633 668 A CB -0.922 17.994 19.000 -0.141 0.000 0.819 668 A HN 0.651 nan 8.150 nan 0.000 0.448 669 N N 0.262 118.864 118.700 -0.163 0.000 2.084 669 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 669 N C 1.745 177.164 175.510 -0.152 0.000 1.030 669 N CA 1.818 54.779 53.050 -0.148 0.000 0.849 669 N CB -0.285 38.118 38.487 -0.139 0.000 1.012 669 N HN 0.526 nan 8.380 nan 0.000 0.423 670 L N 0.857 121.981 121.223 -0.165 0.000 2.093 670 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 670 L C 2.632 179.420 176.870 -0.137 0.000 1.085 670 L CA 0.890 55.641 54.840 -0.148 0.000 0.755 670 L CB -0.344 41.617 42.059 -0.164 0.000 0.904 670 L HN 0.076 nan 8.230 nan 0.000 0.435 671 K N -0.154 120.165 120.400 -0.136 0.000 2.063 671 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 671 K C 2.109 178.642 176.600 -0.113 0.000 1.048 671 K CA 1.213 57.434 56.287 -0.110 0.000 0.928 671 K CB -0.126 32.314 32.500 -0.100 0.000 0.713 671 K HN 0.215 nan 8.250 nan 0.000 0.442 672 E N 0.405 120.529 120.200 -0.127 0.000 2.158 672 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 672 E C 1.936 178.422 176.600 -0.190 0.000 0.982 672 E CA 0.839 57.161 56.400 -0.130 0.000 0.823 672 E CB 0.022 29.647 29.700 -0.124 0.000 0.766 672 E HN 0.358 nan 8.360 nan 0.000 0.468 673 G N 0.026 108.680 108.800 -0.245 0.000 2.408 673 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 673 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 673 G C 1.662 176.190 174.900 -0.620 0.000 1.150 673 G CA 1.238 46.065 45.100 -0.454 0.000 0.776 673 G HN 0.263 nan 8.290 nan 0.000 0.542 674 T N 0.411 114.800 114.554 -0.276 0.000 2.777 674 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 674 T C 2.217 176.845 174.700 -0.120 0.000 1.040 674 T CA 1.504 63.519 62.100 -0.143 0.000 1.141 674 T CB -0.122 68.706 68.868 -0.067 0.000 0.868 674 T HN 0.420 nan 8.240 nan 0.000 0.444 675 K N 0.271 120.608 120.400 -0.105 0.000 2.057 675 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 675 K C 2.067 178.652 176.600 -0.024 0.000 1.049 675 K CA 1.293 57.551 56.287 -0.049 0.000 0.931 675 K CB -0.303 32.178 32.500 -0.032 0.000 0.714 675 K HN 0.378 nan 8.250 nan 0.000 0.440 676 F N 0.479 120.300 119.950 -0.215 0.000 2.293 676 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 676 F C 1.365 177.141 175.800 -0.040 0.000 1.089 676 F CA 0.883 58.791 58.000 -0.154 0.000 1.377 676 F CB -0.061 38.823 39.000 -0.193 0.000 1.051 676 F HN 0.044 nan 8.300 nan 0.000 0.511 677 Y N 0.089 120.357 120.300 -0.053 0.000 2.293 677 Y HA -0.203 4.346 4.550 -0.000 0.000 0.291 677 Y C 2.220 178.006 175.900 -0.190 0.000 1.137 677 Y CA 0.479 58.481 58.100 -0.164 0.000 1.202 677 Y CB -0.578 37.868 38.460 -0.024 0.000 0.990 677 Y HN 0.085 nan 8.280 nan 0.000 0.537 678 N N 0.610 119.307 118.700 -0.005 0.000 2.188 678 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 678 N C 1.632 177.082 175.510 -0.101 0.000 1.018 678 N CA 1.216 54.240 53.050 -0.043 0.000 0.858 678 N CB -0.256 38.213 38.487 -0.030 0.000 0.989 678 N HN 0.503 nan 8.380 nan 0.000 0.426 679 E N 0.310 120.416 120.200 -0.157 0.000 2.216 679 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 679 E C 1.760 178.200 176.600 -0.267 0.000 0.988 679 E CA 0.120 56.413 56.400 -0.177 0.000 0.834 679 E CB 0.092 29.704 29.700 -0.147 0.000 0.772 679 E HN 0.071 nan 8.360 nan 0.000 0.479 680 L N 0.463 121.436 121.223 -0.416 0.000 2.291 680 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 680 L C 1.949 178.663 176.870 -0.260 0.000 1.120 680 L CA 1.569 56.157 54.840 -0.420 0.000 0.799 680 L CB -0.402 41.361 42.059 -0.494 0.000 0.925 680 L HN 0.026 nan 8.230 nan 0.000 0.446 681 T N -0.629 113.812 114.554 -0.188 0.000 2.701 681 T HA -0.148 4.202 4.350 -0.000 0.000 0.263 681 T C 1.674 176.304 174.700 -0.117 0.000 1.040 681 T CA 1.552 63.570 62.100 -0.137 0.000 1.147 681 T CB -0.121 68.692 68.868 -0.092 0.000 0.865 681 T HN 0.415 nan 8.240 nan 0.000 0.426 682 E N 0.594 120.735 120.200 -0.097 0.000 2.033 682 E HA -0.146 4.203 4.350 -0.000 0.000 0.199 682 E C 2.287 178.850 176.600 -0.062 0.000 1.011 682 E CA 1.170 57.531 56.400 -0.065 0.000 0.815 682 E CB -0.246 29.425 29.700 -0.050 0.000 0.755 682 E HN 0.316 nan 8.360 nan 0.000 0.451 683 I N 0.852 121.373 120.570 -0.081 0.000 2.143 683 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 683 I C 2.500 178.548 176.117 -0.114 0.000 1.068 683 I CA 1.511 62.771 61.300 -0.067 0.000 1.326 683 I CB -0.888 37.063 38.000 -0.082 0.000 1.028 683 I HN 0.207 nan 8.210 nan 0.000 0.412 684 L N -0.475 120.619 121.223 -0.215 0.000 2.179 684 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 684 L C 2.565 179.409 176.870 -0.043 0.000 1.096 684 L CA 0.396 55.099 54.840 -0.228 0.000 0.779 684 L CB -0.326 41.556 42.059 -0.296 0.000 0.922 684 L HN -0.009 nan 8.230 nan 0.000 0.443 685 V N -0.371 119.513 119.914 -0.050 0.000 2.343 685 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 685 V C 2.704 178.796 176.094 -0.004 0.000 1.051 685 V CA 1.467 63.749 62.300 -0.030 0.000 1.036 685 V CB -0.547 31.253 31.823 -0.038 0.000 0.654 685 V HN 0.405 nan 8.190 nan 0.000 0.451 686 R N -0.572 119.942 120.500 0.023 0.000 2.081 686 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 686 R C 2.123 178.482 176.300 0.098 0.000 1.131 686 R CA 1.715 57.846 56.100 0.051 0.000 0.960 686 R CB -1.284 29.057 30.300 0.069 0.000 0.856 686 R HN 0.588 nan 8.270 nan 0.000 0.436 687 F N 2.068 122.013 119.950 -0.008 0.000 2.186 687 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 687 F C 2.508 178.314 175.800 0.009 0.000 1.090 687 F CA 1.543 59.567 58.000 0.041 0.000 1.307 687 F CB -0.252 38.805 39.000 0.094 0.000 1.019 687 F HN 0.053 nan 8.300 nan 0.000 0.489 688 Q N 0.282 119.993 119.800 -0.148 0.000 2.046 688 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 688 Q C 1.900 177.780 176.000 -0.200 0.000 0.975 688 Q CA 1.720 57.375 55.803 -0.246 0.000 0.836 688 Q CB -0.216 28.459 28.738 -0.105 0.000 0.896 688 Q HN 0.386 nan 8.270 nan 0.000 0.428 689 N N 0.884 119.517 118.700 -0.112 0.000 2.149 689 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 689 N C 1.498 176.955 175.510 -0.089 0.000 1.019 689 N CA 1.042 54.041 53.050 -0.085 0.000 0.857 689 N CB -0.231 38.226 38.487 -0.049 0.000 0.997 689 N HN 0.237 nan 8.380 nan 0.000 0.426 690 K N 0.640 120.981 120.400 -0.097 0.000 2.026 690 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 690 K C 1.941 178.453 176.600 -0.146 0.000 1.048 690 K CA 1.028 57.266 56.287 -0.081 0.000 0.929 690 K CB -0.126 32.357 32.500 -0.029 0.000 0.713 690 K HN 0.179 nan 8.250 nan 0.000 0.439 691 C N 0.301 119.415 119.300 -0.310 0.000 2.422 691 C HA -0.070 4.389 4.460 -0.000 0.000 0.279 691 C C 3.096 177.979 174.990 -0.179 0.000 1.305 691 C CA 1.258 60.082 59.018 -0.324 0.000 1.757 691 C CB -0.814 26.618 27.740 -0.513 0.000 1.962 691 C HN 0.638 nan 8.230 nan 0.000 0.499 692 S N 0.863 116.484 115.700 -0.132 0.000 2.377 692 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 692 S C 1.486 176.099 174.600 0.022 0.000 1.030 692 S CA 1.661 59.829 58.200 -0.052 0.000 0.970 692 S CB -0.407 62.753 63.200 -0.067 0.000 0.830 692 S HN 0.529 nan 8.310 nan 0.000 0.473 693 D N 1.806 122.209 120.400 0.005 0.000 2.104 693 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 693 D C 2.074 178.448 176.300 0.124 0.000 0.994 693 D CA 1.236 55.276 54.000 0.068 0.000 0.830 693 D CB -0.319 40.501 40.800 0.032 0.000 0.959 693 D HN 0.381 nan 8.370 nan 0.000 0.452 694 I N 0.827 121.441 120.570 0.073 0.000 2.090 694 I HA -0.194 3.976 4.170 -0.000 0.000 0.236 694 I C 2.689 178.887 176.117 0.135 0.000 1.064 694 I CA 0.687 62.051 61.300 0.105 0.000 1.324 694 I CB -1.346 36.717 38.000 0.106 0.000 1.044 694 I HN -0.081 nan 8.210 nan 0.000 0.399 695 V N 0.935 120.910 119.914 0.101 0.000 2.380 695 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 695 V C 2.414 178.590 176.094 0.136 0.000 1.063 695 V CA 1.958 64.327 62.300 0.116 0.000 1.055 695 V CB -0.822 31.029 31.823 0.048 0.000 0.657 695 V HN 0.282 nan 8.190 nan 0.000 0.455 696 F N 1.204 121.167 119.950 0.021 0.000 2.075 696 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 696 F C 2.305 178.126 175.800 0.034 0.000 1.113 696 F CA 1.445 59.458 58.000 0.022 0.000 1.218 696 F CB -0.684 38.321 39.000 0.007 0.000 0.984 696 F HN 0.085 nan 8.300 nan 0.000 0.472 697 A N 0.719 123.564 122.820 0.042 0.000 1.917 697 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 697 A C 2.382 179.917 177.584 -0.083 0.000 1.182 697 A CA 1.726 53.740 52.037 -0.039 0.000 0.633 697 A CB -0.782 18.252 19.000 0.057 0.000 0.819 697 A HN 0.382 nan 8.150 nan 0.000 0.448 698 R N -0.309 120.184 120.500 -0.012 0.000 2.127 698 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 698 R C 1.875 178.170 176.300 -0.009 0.000 1.134 698 R CA 1.549 57.659 56.100 0.018 0.000 0.975 698 R CB -0.251 30.111 30.300 0.103 0.000 0.865 698 R HN 0.588 nan 8.270 nan 0.000 0.447 699 K N -1.313 119.031 120.400 -0.092 0.000 2.243 699 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 699 K C 1.627 178.119 176.600 -0.179 0.000 1.051 699 K CA 1.051 57.270 56.287 -0.112 0.000 0.970 699 K CB 0.284 32.690 32.500 -0.156 0.000 0.755 699 K HN 0.025 nan 8.250 nan 0.000 0.465 700 T N 0.181 114.551 114.554 -0.306 0.000 3.085 700 T HA 0.044 4.394 4.350 -0.000 0.000 0.241 700 T C 1.375 175.969 174.700 -0.178 0.000 0.988 700 T CA 0.350 62.242 62.100 -0.347 0.000 1.117 700 T CB 0.387 68.788 68.868 -0.778 0.000 0.978 700 T HN -0.003 nan 8.240 nan 0.000 0.454 701 E N 1.090 121.205 120.200 -0.142 0.000 2.318 701 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 701 E C 1.104 177.665 176.600 -0.065 0.000 0.998 701 E CA 0.106 56.460 56.400 -0.077 0.000 0.859 701 E CB 0.186 29.859 29.700 -0.046 0.000 0.812 701 E HN 0.368 nan 8.360 nan 0.000 0.492 702 R N 0.000 120.457 120.500 -0.072 0.000 2.786 702 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 702 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 702 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 702 R HN 0.000 nan 8.270 nan 0.000 0.535