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 2ojq_1_A DATA FIRST_RESID 360 DATA SEQUENCE PVSVQQSLAA YNQRKADLVN RSIAQXREAT TLANGVLASL NLPAAIEDVS DATA SEQUENCE GDTVPQSILT KSRSVIEQGG IQTVDQLIKE LPELLQRNRE ILDESLRLLD DATA SEQUENCE EEEATDNDLR AKFKERWQRT PSNELYKPLR AEGTNFRTVL DKAVQADGQV DATA SEQUENCE KECYQSHRDT IVLLCKPEPE LNAAIPSANP AKTXQGSEVV SVLKSLLSNL DATA SEQUENCE DEVKKEREGL ENDLKSVNFD XTSKFLTALA QDGVINEEAL SVTELDRVYG DATA SEQUENCE GLTTKVQESL KKQEGLLKNI QVSHQEFSKX KQSNNEANLR EEVLKNLATA DATA SEQUENCE YDNFVELVAN LKEGTKFYNE LTEILVRFQN KCSDIVFARK TER 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 360 P HA 0.000 nan 4.420 nan 0.000 0.216 360 P C 0.000 177.273 177.300 -0.045 0.000 1.155 360 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 360 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 361 V N 0.468 120.353 119.914 -0.049 0.000 3.899 361 V HA 0.173 4.294 4.120 0.001 0.000 0.397 361 V C 0.098 176.164 176.094 -0.047 0.000 1.633 361 V CA 0.663 62.939 62.300 -0.041 0.000 1.575 361 V CB 0.932 32.743 31.823 -0.021 0.000 1.066 361 V HN 0.457 nan 8.190 nan 0.000 0.504 362 S N -0.226 115.433 115.700 -0.067 0.000 2.438 362 S HA 0.396 4.866 4.470 0.001 0.000 0.293 362 S C 1.010 175.543 174.600 -0.113 0.000 1.141 362 S CA -0.198 57.964 58.200 -0.065 0.000 1.080 362 S CB 1.823 64.992 63.200 -0.051 0.000 0.978 362 S HN 0.032 nan 8.310 nan 0.000 0.479 363 V N 5.148 125.015 119.914 -0.078 0.000 2.427 363 V HA -0.215 3.905 4.120 0.001 0.000 0.248 363 V C 2.782 178.835 176.094 -0.068 0.000 1.051 363 V CA 2.347 64.595 62.300 -0.087 0.000 1.048 363 V CB -1.062 30.782 31.823 0.036 0.000 0.666 363 V HN 1.019 nan 8.190 nan 0.000 0.456 364 Q N 0.156 119.941 119.800 -0.024 0.000 2.096 364 Q HA -0.291 4.049 4.340 0.001 0.000 0.204 364 Q C 2.080 178.073 176.000 -0.013 0.000 0.982 364 Q CA 2.109 57.915 55.803 0.004 0.000 0.850 364 Q CB -0.495 28.250 28.738 0.011 0.000 0.901 364 Q HN 0.634 nan 8.270 nan 0.000 0.422 365 Q N 0.712 120.482 119.800 -0.050 0.000 2.123 365 Q HA -0.059 4.281 4.340 0.001 0.000 0.199 365 Q C 2.353 178.295 176.000 -0.096 0.000 0.966 365 Q CA 1.425 57.197 55.803 -0.051 0.000 0.845 365 Q CB 0.065 28.770 28.738 -0.055 0.000 0.907 365 Q HN 0.387 nan 8.270 nan 0.000 0.439 366 S N 1.161 116.717 115.700 -0.239 0.000 2.374 366 S HA -0.163 4.307 4.470 0.001 0.000 0.227 366 S C 1.950 176.398 174.600 -0.253 0.000 1.037 366 S CA 1.121 59.017 58.200 -0.507 0.000 1.024 366 S CB -0.303 62.203 63.200 -1.156 0.000 0.861 366 S HN 0.252 nan 8.310 nan 0.000 0.456 367 L N 1.256 122.491 121.223 0.020 0.000 2.012 367 L HA -0.174 4.166 4.340 0.001 0.000 0.210 367 L C 2.799 179.831 176.870 0.270 0.000 1.073 367 L CA 1.310 56.375 54.840 0.375 0.000 0.748 367 L CB -0.782 41.447 42.059 0.284 0.000 0.891 367 L HN 0.318 nan 8.230 nan 0.000 0.431 368 A N 0.082 122.984 122.820 0.137 0.000 1.917 368 A HA -0.262 4.059 4.320 0.001 0.000 0.219 368 A C 2.553 180.206 177.584 0.115 0.000 1.182 368 A CA 2.103 54.204 52.037 0.107 0.000 0.633 368 A CB -0.897 18.137 19.000 0.055 0.000 0.819 368 A HN 0.429 nan 8.150 nan 0.000 0.448 369 A N -1.453 121.430 122.820 0.105 0.000 1.865 369 A HA -0.165 4.155 4.320 0.001 0.000 0.217 369 A C 2.144 179.825 177.584 0.161 0.000 1.191 369 A CA 1.807 53.905 52.037 0.102 0.000 0.623 369 A CB -1.014 18.030 19.000 0.073 0.000 0.826 369 A HN 0.763 nan 8.150 nan 0.000 0.444 370 Y N 1.578 121.981 120.300 0.172 0.000 2.102 370 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 370 Y C 2.223 178.205 175.900 0.136 0.000 1.178 370 Y CA 2.473 60.693 58.100 0.200 0.000 1.146 370 Y CB -0.383 38.260 38.460 0.305 0.000 0.968 370 Y HN 0.385 nan 8.280 nan 0.000 0.504 371 N N 0.113 118.936 118.700 0.204 0.000 2.104 371 N HA -0.213 4.528 4.740 0.001 0.000 0.190 371 N C 1.829 177.331 175.510 -0.012 0.000 1.024 371 N CA 1.548 54.650 53.050 0.087 0.000 0.853 371 N CB -0.633 37.930 38.487 0.127 0.000 1.008 371 N HN 0.517 nan 8.380 nan 0.000 0.424 372 Q N 0.913 120.716 119.800 0.006 0.000 2.050 372 Q HA 0.004 4.344 4.340 0.001 0.000 0.202 372 Q C 2.083 178.038 176.000 -0.075 0.000 0.980 372 Q CA 1.478 57.268 55.803 -0.023 0.000 0.840 372 Q CB -0.057 28.681 28.738 -0.001 0.000 0.898 372 Q HN 0.234 nan 8.270 nan 0.000 0.424 373 R N -0.146 120.295 120.500 -0.098 0.000 2.090 373 R HA -0.090 4.250 4.340 0.001 0.000 0.228 373 R C 2.276 178.429 176.300 -0.245 0.000 1.110 373 R CA 1.369 57.385 56.100 -0.140 0.000 0.973 373 R CB -0.121 30.122 30.300 -0.095 0.000 0.869 373 R HN 0.206 nan 8.270 nan 0.000 0.440 374 K N 0.261 120.441 120.400 -0.366 0.000 2.002 374 K HA -0.136 4.184 4.320 0.001 0.000 0.209 374 K C 1.913 178.337 176.600 -0.293 0.000 1.048 374 K CA 1.593 57.632 56.287 -0.414 0.000 0.930 374 K CB -0.207 32.043 32.500 -0.416 0.000 0.714 374 K HN 0.162 nan 8.250 nan 0.000 0.438 375 A N 1.869 124.584 122.820 -0.174 0.000 1.908 375 A HA -0.216 4.104 4.320 0.001 0.000 0.218 375 A C 1.724 179.229 177.584 -0.131 0.000 1.181 375 A CA 2.176 54.143 52.037 -0.117 0.000 0.627 375 A CB -0.647 18.316 19.000 -0.062 0.000 0.818 375 A HN 0.489 nan 8.150 nan 0.000 0.445 376 D N -0.516 119.804 120.400 -0.134 0.000 2.117 376 D HA -0.111 4.529 4.640 0.001 0.000 0.198 376 D C 1.853 178.062 176.300 -0.152 0.000 0.982 376 D CA 1.147 55.076 54.000 -0.119 0.000 0.828 376 D CB -0.496 40.246 40.800 -0.098 0.000 0.967 376 D HN 0.331 nan 8.370 nan 0.000 0.464 377 L N 0.755 121.846 121.223 -0.219 0.000 1.989 377 L HA -0.173 4.168 4.340 0.001 0.000 0.211 377 L C 2.387 179.103 176.870 -0.258 0.000 1.071 377 L CA 1.349 56.030 54.840 -0.264 0.000 0.749 377 L CB -0.572 41.234 42.059 -0.421 0.000 0.890 377 L HN -0.125 nan 8.230 nan 0.000 0.431 378 V N 0.294 120.024 119.914 -0.306 0.000 2.220 378 V HA -0.365 3.755 4.120 0.001 0.000 0.246 378 V C 2.411 178.433 176.094 -0.120 0.000 1.049 378 V CA 2.106 64.282 62.300 -0.207 0.000 1.003 378 V CB -0.831 30.889 31.823 -0.173 0.000 0.634 378 V HN 0.550 nan 8.190 nan 0.000 0.444 379 N N 0.208 118.845 118.700 -0.104 0.000 2.005 379 N HA -0.275 4.465 4.740 0.001 0.000 0.199 379 N C 1.942 177.408 175.510 -0.073 0.000 1.054 379 N CA 2.302 55.306 53.050 -0.076 0.000 0.864 379 N CB -0.731 37.714 38.487 -0.070 0.000 1.063 379 N HN 0.483 nan 8.380 nan 0.000 0.428 380 R N 0.850 121.302 120.500 -0.080 0.000 2.159 380 R HA -0.167 4.173 4.340 0.001 0.000 0.249 380 R C 2.246 178.509 176.300 -0.062 0.000 1.136 380 R CA 2.261 58.320 56.100 -0.069 0.000 0.951 380 R CB -0.413 29.842 30.300 -0.074 0.000 0.876 380 R HN 0.124 nan 8.270 nan 0.000 0.440 381 S N 0.383 116.040 115.700 -0.072 0.000 2.359 381 S HA -0.138 4.332 4.470 0.001 0.000 0.224 381 S C 1.923 176.499 174.600 -0.040 0.000 1.035 381 S CA 1.652 59.819 58.200 -0.055 0.000 1.018 381 S CB -0.261 62.902 63.200 -0.061 0.000 0.876 381 S HN 0.343 nan 8.310 nan 0.000 0.448 382 I N 1.704 122.248 120.570 -0.043 0.000 2.163 382 I HA -0.256 3.914 4.170 0.001 0.000 0.243 382 I C 2.736 178.833 176.117 -0.032 0.000 1.085 382 I CA 1.188 62.469 61.300 -0.032 0.000 1.347 382 I CB -0.651 37.330 38.000 -0.032 0.000 1.044 382 I HN 0.266 nan 8.210 nan 0.000 0.408 383 A N 0.186 122.982 122.820 -0.040 0.000 1.892 383 A HA -0.204 4.116 4.320 0.001 0.000 0.218 383 A C 1.597 179.161 177.584 -0.033 0.000 1.188 383 A CA 1.241 53.254 52.037 -0.039 0.000 0.631 383 A CB -0.743 18.229 19.000 -0.045 0.000 0.822 383 A HN 0.473 nan 8.150 nan 0.000 0.447 387 E N 1.674 121.861 120.200 -0.022 0.000 2.152 387 E HA 0.074 4.424 4.350 0.001 0.000 0.192 387 E C 1.642 178.235 176.600 -0.012 0.000 0.983 387 E CA 1.422 57.811 56.400 -0.020 0.000 0.818 387 E CB -0.108 29.578 29.700 -0.023 0.000 0.758 387 E HN 0.308 nan 8.360 nan 0.000 0.467 388 A N 0.764 123.577 122.820 -0.010 0.000 1.872 388 A HA -0.113 4.208 4.320 0.001 0.000 0.214 388 A C 2.465 180.048 177.584 -0.001 0.000 1.187 388 A CA 1.808 53.842 52.037 -0.006 0.000 0.614 388 A CB -1.229 17.767 19.000 -0.006 0.000 0.826 388 A HN 0.314 nan 8.150 nan 0.000 0.442 389 T N -0.102 114.451 114.554 -0.001 0.000 2.737 389 T HA -0.143 4.207 4.350 0.001 0.000 0.269 389 T C 1.952 176.657 174.700 0.009 0.000 1.040 389 T CA 2.177 64.280 62.100 0.005 0.000 1.142 389 T CB -0.409 68.462 68.868 0.004 0.000 0.861 389 T HN 0.605 nan 8.240 nan 0.000 0.456 390 T N 1.616 116.172 114.554 0.003 0.000 2.851 390 T HA 0.136 4.486 4.350 0.001 0.000 0.262 390 T C 1.898 176.604 174.700 0.010 0.000 1.043 390 T CA 0.564 62.667 62.100 0.006 0.000 1.140 390 T CB -0.334 68.530 68.868 -0.006 0.000 0.872 390 T HN 0.229 nan 8.240 nan 0.000 0.446 391 L N 0.825 122.051 121.223 0.005 0.000 2.191 391 L HA -0.031 4.310 4.340 0.001 0.000 0.212 391 L C 2.540 179.416 176.870 0.010 0.000 1.103 391 L CA 1.252 56.096 54.840 0.007 0.000 0.769 391 L CB -0.473 41.587 42.059 0.002 0.000 0.908 391 L HN 0.247 nan 8.230 nan 0.000 0.438 392 A N 0.097 122.922 122.820 0.009 0.000 1.832 392 A HA -0.236 4.085 4.320 0.001 0.000 0.214 392 A C 1.947 179.539 177.584 0.013 0.000 1.200 392 A CA 1.840 53.882 52.037 0.008 0.000 0.610 392 A CB -0.902 18.102 19.000 0.006 0.000 0.842 392 A HN 0.527 nan 8.150 nan 0.000 0.444 393 N N 0.341 119.055 118.700 0.023 0.000 2.133 393 N HA -0.166 4.575 4.740 0.001 0.000 0.193 393 N C 1.657 177.191 175.510 0.039 0.000 1.012 393 N CA 1.695 54.768 53.050 0.038 0.000 0.871 393 N CB -0.772 37.749 38.487 0.057 0.000 1.011 393 N HN 0.525 nan 8.380 nan 0.000 0.435 394 G N 0.128 108.948 108.800 0.034 0.000 2.414 394 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 394 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 394 G C 1.693 176.609 174.900 0.027 0.000 1.188 394 G CA 0.841 45.963 45.100 0.036 0.000 0.783 394 G HN 0.211 nan 8.290 nan 0.000 0.537 395 V N 0.643 120.568 119.914 0.019 0.000 2.261 395 V HA -0.133 3.987 4.120 0.001 0.000 0.246 395 V C 2.770 178.864 176.094 0.001 0.000 1.047 395 V CA 1.733 64.041 62.300 0.014 0.000 1.015 395 V CB -0.502 31.327 31.823 0.010 0.000 0.642 395 V HN 0.316 nan 8.190 nan 0.000 0.446 396 L N 0.048 121.266 121.223 -0.008 0.000 2.127 396 L HA -0.131 4.209 4.340 0.001 0.000 0.211 396 L C 2.200 179.048 176.870 -0.037 0.000 1.089 396 L CA 2.105 56.925 54.840 -0.033 0.000 0.757 396 L CB -0.442 41.601 42.059 -0.026 0.000 0.899 396 L HN 0.298 nan 8.230 nan 0.000 0.434 397 A N -2.194 120.624 122.820 -0.004 0.000 2.195 397 A HA 0.000 4.321 4.320 0.001 0.000 0.210 397 A C 2.328 179.919 177.584 0.012 0.000 1.165 397 A CA 0.734 52.774 52.037 0.005 0.000 0.806 397 A CB -0.482 18.540 19.000 0.037 0.000 0.847 397 A HN 0.484 nan 8.150 nan 0.000 0.482 398 S N -0.324 115.387 115.700 0.017 0.000 2.481 398 S HA 0.055 4.525 4.470 0.001 0.000 0.231 398 S C 1.148 175.770 174.600 0.037 0.000 0.996 398 S CA 1.076 59.293 58.200 0.030 0.000 0.942 398 S CB -0.335 62.885 63.200 0.034 0.000 0.768 398 S HN 0.418 nan 8.310 nan 0.000 0.520 399 L N 2.026 123.251 121.223 0.003 0.000 3.069 399 L HA 0.283 4.623 4.340 0.001 0.000 0.271 399 L C -0.073 176.710 176.870 -0.146 0.000 1.201 399 L CA -0.240 54.587 54.840 -0.022 0.000 1.015 399 L CB -0.382 41.649 42.059 -0.047 0.000 1.371 399 L HN 0.355 nan 8.230 nan 0.000 0.574 400 N N 1.125 119.779 118.700 -0.077 0.000 2.837 400 N HA -0.245 4.496 4.740 0.001 0.000 0.293 400 N C 0.384 175.795 175.510 -0.166 0.000 1.035 400 N CA 0.504 53.502 53.050 -0.087 0.000 0.831 400 N CB -0.602 37.864 38.487 -0.036 0.000 0.957 400 N HN 0.283 nan 8.380 nan 0.000 0.594 401 L N 1.798 122.898 121.223 -0.205 0.000 2.007 401 L HA 0.035 4.376 4.340 0.001 0.000 0.205 401 L C -0.054 176.708 176.870 -0.180 0.000 1.073 401 L CA 1.687 56.371 54.840 -0.260 0.000 0.744 401 L CB -1.123 40.785 42.059 -0.252 0.000 0.898 401 L HN 0.347 nan 8.230 nan 0.000 0.435 402 P HA -0.208 nan 4.420 nan 0.000 0.216 402 P C 1.351 178.597 177.300 -0.090 0.000 1.150 402 P CA 2.094 65.133 63.100 -0.102 0.000 0.837 402 P CB -0.006 31.640 31.700 -0.088 0.000 0.786 403 A N 0.780 123.550 122.820 -0.083 0.000 1.858 403 A HA 0.024 4.344 4.320 0.001 0.000 0.216 403 A C 2.293 179.849 177.584 -0.047 0.000 1.190 403 A CA 2.104 54.106 52.037 -0.059 0.000 0.617 403 A CB -1.444 17.529 19.000 -0.045 0.000 0.827 403 A HN 0.254 nan 8.150 nan 0.000 0.443 404 A N -1.533 121.248 122.820 -0.065 0.000 2.415 404 A HA 0.480 4.800 4.320 0.001 0.000 0.248 404 A C 1.263 178.815 177.584 -0.053 0.000 1.299 404 A CA 0.047 52.069 52.037 -0.025 0.000 0.899 404 A CB -0.195 18.813 19.000 0.014 0.000 0.997 404 A HN 0.340 nan 8.150 nan 0.000 0.506 405 I N -0.751 119.760 120.570 -0.097 0.000 3.300 405 I HA 0.043 4.214 4.170 0.001 0.000 0.279 405 I C 1.630 177.740 176.117 -0.012 0.000 1.172 405 I CA 0.856 62.107 61.300 -0.081 0.000 1.431 405 I CB -1.075 36.838 38.000 -0.145 0.000 1.240 405 I HN 0.358 nan 8.210 nan 0.000 0.453 406 E N 0.677 120.861 120.200 -0.027 0.000 2.516 406 E HA -0.164 4.186 4.350 0.001 0.000 0.199 406 E C 0.974 177.577 176.600 0.005 0.000 1.069 406 E CA 0.181 56.574 56.400 -0.013 0.000 0.876 406 E CB -0.009 29.674 29.700 -0.029 0.000 0.843 406 E HN 0.292 nan 8.360 nan 0.000 0.530 407 D N 0.531 120.944 120.400 0.022 0.000 2.336 407 D HA -0.067 4.574 4.640 0.001 0.000 0.229 407 D C 1.785 178.115 176.300 0.051 0.000 1.061 407 D CA 0.188 54.211 54.000 0.038 0.000 0.875 407 D CB 0.475 41.307 40.800 0.054 0.000 0.904 407 D HN 0.128 nan 8.370 nan 0.000 0.525 408 V N -0.170 119.775 119.914 0.052 0.000 2.380 408 V HA -0.196 3.925 4.120 0.001 0.000 0.251 408 V C 1.435 177.548 176.094 0.032 0.000 1.063 408 V CA 1.674 64.004 62.300 0.050 0.000 1.055 408 V CB -1.385 30.465 31.823 0.045 0.000 0.657 408 V HN 0.274 nan 8.190 nan 0.000 0.455 409 S N 0.290 116.003 115.700 0.022 0.000 3.940 409 S HA 0.530 5.001 4.470 0.001 0.000 0.210 409 S C 1.435 176.043 174.600 0.015 0.000 1.419 409 S CA 0.004 58.213 58.200 0.015 0.000 0.912 409 S CB 0.078 63.283 63.200 0.009 0.000 1.489 409 S HN 0.739 nan 8.310 nan 0.000 0.469 410 G N 2.728 111.539 108.800 0.019 0.000 2.574 410 G HA2 -0.353 3.607 3.960 0.001 0.000 0.220 410 G HA3 -0.353 3.607 3.960 0.001 0.000 0.220 410 G C 0.930 175.837 174.900 0.012 0.000 1.173 410 G CA 1.433 46.544 45.100 0.019 0.000 0.772 410 G HN 0.577 nan 8.290 nan 0.000 0.585 411 D N -0.429 119.977 120.400 0.009 0.000 2.600 411 D HA -0.175 4.465 4.640 0.001 0.000 0.194 411 D C 2.591 178.893 176.300 0.005 0.000 1.040 411 D CA 2.554 56.557 54.000 0.006 0.000 0.871 411 D CB -0.469 40.333 40.800 0.004 0.000 0.973 411 D HN 0.435 nan 8.370 nan 0.000 0.470 412 T N -1.956 112.600 114.554 0.003 0.000 3.182 412 T HA 0.195 4.545 4.350 0.001 0.000 0.244 412 T C 0.563 175.263 174.700 -0.001 0.000 0.981 412 T CA 0.436 62.536 62.100 0.001 0.000 1.182 412 T CB 0.567 69.434 68.868 -0.001 0.000 1.043 412 T HN -0.021 nan 8.240 nan 0.000 0.424 413 V N 2.664 122.578 119.914 -0.002 0.000 6.216 413 V HA -0.093 4.027 4.120 0.001 0.000 0.313 413 V C -2.818 173.269 176.094 -0.013 0.000 0.538 413 V CA -0.113 62.184 62.300 -0.005 0.000 0.645 413 V CB -1.888 29.934 31.823 -0.001 0.000 0.287 413 V HN 0.413 nan 8.190 nan 0.000 0.833 414 P HA 0.406 nan 4.420 nan 0.000 0.251 414 P C 0.335 177.619 177.300 -0.026 0.000 1.718 414 P CA 0.207 63.295 63.100 -0.020 0.000 1.119 414 P CB 1.162 32.852 31.700 -0.016 0.000 1.762 415 Q N 0.242 120.022 119.800 -0.034 0.000 3.081 415 Q HA 0.254 4.594 4.340 0.001 0.000 0.207 415 Q C 1.217 177.181 176.000 -0.060 0.000 1.170 415 Q CA -0.215 55.564 55.803 -0.040 0.000 0.327 415 Q CB -0.563 28.153 28.738 -0.036 0.000 5.799 415 Q HN 0.103 nan 8.270 nan 0.000 0.306 416 S N 0.585 116.241 115.700 -0.072 0.000 2.723 416 S HA 0.068 4.538 4.470 0.001 0.000 0.231 416 S C 1.553 176.066 174.600 -0.146 0.000 0.967 416 S CA 0.439 58.576 58.200 -0.105 0.000 0.958 416 S CB -0.305 62.833 63.200 -0.103 0.000 0.778 416 S HN 0.267 nan 8.310 nan 0.000 0.537 417 I N -0.822 119.680 120.570 -0.114 0.000 3.812 417 I HA 0.131 4.302 4.170 0.001 0.000 0.292 417 I C 1.807 177.865 176.117 -0.099 0.000 1.206 417 I CA 0.223 61.450 61.300 -0.120 0.000 1.370 417 I CB 0.007 37.962 38.000 -0.074 0.000 1.328 417 I HN 0.209 nan 8.210 nan 0.000 0.453 418 L N 0.649 121.830 121.223 -0.069 0.000 2.042 418 L HA -0.226 4.114 4.340 0.001 0.000 0.210 418 L C 2.449 179.282 176.870 -0.061 0.000 1.076 418 L CA 1.717 56.526 54.840 -0.052 0.000 0.749 418 L CB -0.325 41.712 42.059 -0.036 0.000 0.893 418 L HN 0.238 nan 8.230 nan 0.000 0.432 419 T N -0.038 114.469 114.554 -0.078 0.000 2.592 419 T HA -0.320 4.031 4.350 0.001 0.000 0.267 419 T C 1.793 176.414 174.700 -0.132 0.000 1.060 419 T CA 2.202 64.246 62.100 -0.093 0.000 1.167 419 T CB -0.212 68.591 68.868 -0.109 0.000 0.863 419 T HN 0.344 nan 8.240 nan 0.000 0.431 420 K N 0.475 120.728 120.400 -0.245 0.000 2.362 420 K HA 0.045 4.365 4.320 0.001 0.000 0.200 420 K C 2.635 179.190 176.600 -0.075 0.000 1.046 420 K CA 0.800 56.834 56.287 -0.422 0.000 0.952 420 K CB -0.094 31.935 32.500 -0.786 0.000 0.753 420 K HN 0.163 nan 8.250 nan 0.000 0.466 421 S N 0.456 116.124 115.700 -0.053 0.000 2.404 421 S HA 0.020 4.491 4.470 0.001 0.000 0.223 421 S C 1.824 176.418 174.600 -0.009 0.000 1.040 421 S CA 0.347 58.538 58.200 -0.016 0.000 0.957 421 S CB 0.127 63.311 63.200 -0.027 0.000 0.826 421 S HN 0.190 nan 8.310 nan 0.000 0.491 422 R N 1.195 121.689 120.500 -0.011 0.000 2.094 422 R HA -0.096 4.245 4.340 0.001 0.000 0.239 422 R C 2.646 178.960 176.300 0.022 0.000 1.137 422 R CA 1.894 57.994 56.100 -0.000 0.000 0.943 422 R CB -0.786 29.512 30.300 -0.004 0.000 0.850 422 R HN 0.643 nan 8.270 nan 0.000 0.433 423 S N 0.027 115.759 115.700 0.054 0.000 2.442 423 S HA -0.072 4.398 4.470 0.001 0.000 0.236 423 S C 2.058 176.720 174.600 0.103 0.000 1.007 423 S CA 1.086 59.350 58.200 0.107 0.000 0.965 423 S CB -0.245 63.068 63.200 0.188 0.000 0.773 423 S HN 0.065 nan 8.310 nan 0.000 0.504 424 V N 1.563 121.506 119.914 0.047 0.000 2.446 424 V HA 0.034 4.154 4.120 0.001 0.000 0.244 424 V C 2.324 178.368 176.094 -0.084 0.000 1.039 424 V CA 1.278 63.506 62.300 -0.120 0.000 1.045 424 V CB -0.521 31.129 31.823 -0.287 0.000 0.681 424 V HN 0.469 nan 8.190 nan 0.000 0.459 425 I N 0.067 120.612 120.570 -0.041 0.000 2.163 425 I HA -0.300 3.871 4.170 0.001 0.000 0.243 425 I C 2.502 178.620 176.117 0.002 0.000 1.085 425 I CA 1.976 63.263 61.300 -0.021 0.000 1.347 425 I CB -0.378 37.614 38.000 -0.013 0.000 1.044 425 I HN 0.357 nan 8.210 nan 0.000 0.408 426 E N 0.452 120.662 120.200 0.016 0.000 2.114 426 E HA -0.347 4.003 4.350 0.001 0.000 0.199 426 E C 2.165 178.791 176.600 0.044 0.000 1.008 426 E CA 1.687 58.105 56.400 0.031 0.000 0.810 426 E CB 0.003 29.729 29.700 0.043 0.000 0.739 426 E HN 0.328 nan 8.360 nan 0.000 0.456 427 Q N -1.340 118.493 119.800 0.055 0.000 2.230 427 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 427 Q C 1.157 177.211 176.000 0.090 0.000 0.963 427 Q CA 1.443 57.307 55.803 0.101 0.000 0.866 427 Q CB 0.383 29.231 28.738 0.182 0.000 0.931 427 Q HN 0.445 nan 8.270 nan 0.000 0.452 428 G N -2.448 106.378 108.800 0.044 0.000 2.163 428 G HA2 -0.079 3.881 3.960 0.001 0.000 0.213 428 G HA3 -0.079 3.881 3.960 0.001 0.000 0.213 428 G C 0.649 175.566 174.900 0.029 0.000 0.991 428 G CA 0.116 45.239 45.100 0.038 0.000 0.653 428 G HN 0.920 nan 8.290 nan 0.000 0.518 429 G N 0.291 109.081 108.800 -0.017 0.000 2.564 429 G HA2 -0.201 3.759 3.960 0.001 0.000 0.273 429 G HA3 -0.201 3.759 3.960 0.001 0.000 0.273 429 G C 1.345 176.277 174.900 0.054 0.000 1.242 429 G CA 1.677 46.736 45.100 -0.070 0.000 0.951 429 G HN 1.633 nan 8.290 nan 0.000 0.564 430 I N -1.564 119.037 120.570 0.051 0.000 2.286 430 I HA -0.120 4.050 4.170 0.001 0.000 0.248 430 I C 2.600 178.761 176.117 0.073 0.000 1.115 430 I CA 2.330 63.689 61.300 0.098 0.000 1.392 430 I CB -0.710 37.342 38.000 0.087 0.000 1.065 430 I HN 0.590 nan 8.210 nan 0.000 0.418 431 Q N 0.968 120.798 119.800 0.050 0.000 2.376 431 Q HA -0.171 4.169 4.340 0.001 0.000 0.211 431 Q C 2.067 178.089 176.000 0.037 0.000 0.986 431 Q CA 2.053 57.877 55.803 0.035 0.000 0.886 431 Q CB -0.474 28.280 28.738 0.027 0.000 0.927 431 Q HN 0.651 nan 8.270 nan 0.000 0.457 432 T N -0.195 114.398 114.554 0.065 0.000 2.852 432 T HA -0.044 4.306 4.350 0.001 0.000 0.256 432 T C 2.052 176.767 174.700 0.025 0.000 1.038 432 T CA 1.021 63.156 62.100 0.059 0.000 1.141 432 T CB -0.038 68.895 68.868 0.107 0.000 0.869 432 T HN 0.060 nan 8.240 nan 0.000 0.439 433 V N 2.293 122.236 119.914 0.049 0.000 2.221 433 V HA -0.155 3.966 4.120 0.001 0.000 0.242 433 V C 2.346 178.377 176.094 -0.105 0.000 1.041 433 V CA 1.659 63.933 62.300 -0.042 0.000 0.995 433 V CB -0.769 31.056 31.823 0.003 0.000 0.635 433 V HN 0.325 nan 8.190 nan 0.000 0.448 434 D N -0.344 120.013 120.400 -0.072 0.000 2.220 434 D HA -0.237 4.403 4.640 0.001 0.000 0.198 434 D C 2.337 178.599 176.300 -0.064 0.000 1.001 434 D CA 1.673 55.624 54.000 -0.081 0.000 0.875 434 D CB -0.154 40.646 40.800 -0.000 0.000 0.921 434 D HN 0.584 nan 8.370 nan 0.000 0.454 435 Q N -0.302 119.476 119.800 -0.038 0.000 2.016 435 Q HA -0.059 4.281 4.340 0.001 0.000 0.200 435 Q C 2.627 178.600 176.000 -0.045 0.000 0.978 435 Q CA 0.677 56.463 55.803 -0.030 0.000 0.833 435 Q CB -0.045 28.685 28.738 -0.013 0.000 0.895 435 Q HN 0.301 nan 8.270 nan 0.000 0.427 436 L N 0.402 121.591 121.223 -0.056 0.000 2.012 436 L HA -0.235 4.105 4.340 0.001 0.000 0.210 436 L C 2.325 179.151 176.870 -0.074 0.000 1.073 436 L CA 1.164 55.970 54.840 -0.058 0.000 0.748 436 L CB -0.660 41.360 42.059 -0.065 0.000 0.891 436 L HN 0.276 nan 8.230 nan 0.000 0.431 437 I N -0.468 120.024 120.570 -0.130 0.000 2.127 437 I HA -0.309 3.861 4.170 0.001 0.000 0.241 437 I C 2.452 178.520 176.117 -0.081 0.000 1.075 437 I CA 1.558 62.767 61.300 -0.151 0.000 1.334 437 I CB -0.591 37.208 38.000 -0.335 0.000 1.040 437 I HN 0.120 nan 8.210 nan 0.000 0.405 438 K N 0.717 121.076 120.400 -0.069 0.000 2.211 438 K HA -0.196 4.124 4.320 0.001 0.000 0.204 438 K C 2.032 178.612 176.600 -0.034 0.000 1.047 438 K CA 1.422 57.688 56.287 -0.034 0.000 0.935 438 K CB -0.132 32.356 32.500 -0.021 0.000 0.728 438 K HN 0.351 nan 8.250 nan 0.000 0.452 439 E N 0.392 120.569 120.200 -0.039 0.000 2.274 439 E HA -0.077 4.273 4.350 0.001 0.000 0.194 439 E C 1.677 178.243 176.600 -0.057 0.000 0.996 439 E CA 0.346 56.722 56.400 -0.040 0.000 0.840 439 E CB 0.188 29.869 29.700 -0.030 0.000 0.772 439 E HN 0.208 nan 8.360 nan 0.000 0.491 440 L N 1.057 122.249 121.223 -0.051 0.000 2.027 440 L HA -0.088 4.252 4.340 0.001 0.000 0.206 440 L C -0.595 176.176 176.870 -0.165 0.000 1.074 440 L CA 1.283 56.078 54.840 -0.076 0.000 0.745 440 L CB -1.735 40.332 42.059 0.013 0.000 0.898 440 L HN 0.173 nan 8.230 nan 0.000 0.433 441 P HA -0.185 nan 4.420 nan 0.000 0.216 441 P C 1.175 178.391 177.300 -0.141 0.000 1.150 441 P CA 1.445 64.481 63.100 -0.106 0.000 0.837 441 P CB 0.057 31.728 31.700 -0.049 0.000 0.786 442 E N 0.134 120.261 120.200 -0.121 0.000 2.038 442 E HA -0.147 4.203 4.350 0.001 0.000 0.195 442 E C 2.308 178.806 176.600 -0.171 0.000 1.000 442 E CA 1.045 57.376 56.400 -0.115 0.000 0.803 442 E CB -0.788 28.863 29.700 -0.081 0.000 0.750 442 E HN 0.190 nan 8.360 nan 0.000 0.448 443 L N 0.475 121.560 121.223 -0.231 0.000 2.013 443 L HA -0.232 4.109 4.340 0.001 0.000 0.212 443 L C 2.556 179.124 176.870 -0.504 0.000 1.073 443 L CA 0.739 55.380 54.840 -0.333 0.000 0.753 443 L CB -0.473 41.364 42.059 -0.370 0.000 0.890 443 L HN 0.220 nan 8.230 nan 0.000 0.432 444 L N -0.676 120.151 121.223 -0.660 0.000 2.217 444 L HA -0.144 4.196 4.340 0.001 0.000 0.211 444 L C 2.380 179.129 176.870 -0.202 0.000 1.107 444 L CA 1.553 56.075 54.840 -0.530 0.000 0.783 444 L CB -0.528 41.288 42.059 -0.405 0.000 0.919 444 L HN 0.187 nan 8.230 nan 0.000 0.442 445 Q N -0.576 119.124 119.800 -0.166 0.000 2.046 445 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 445 Q C 2.341 178.291 176.000 -0.083 0.000 0.975 445 Q CA 1.732 57.479 55.803 -0.092 0.000 0.836 445 Q CB -0.223 28.471 28.738 -0.073 0.000 0.896 445 Q HN 0.427 nan 8.270 nan 0.000 0.428 446 R N 0.415 120.854 120.500 -0.102 0.000 2.159 446 R HA -0.255 4.085 4.340 0.001 0.000 0.249 446 R C 1.710 177.965 176.300 -0.074 0.000 1.136 446 R CA 2.000 58.050 56.100 -0.084 0.000 0.951 446 R CB -0.218 30.026 30.300 -0.093 0.000 0.876 446 R HN 0.342 nan 8.270 nan 0.000 0.440 447 N N 0.040 118.691 118.700 -0.081 0.000 2.171 447 N HA -0.120 4.621 4.740 0.001 0.000 0.184 447 N C 1.805 177.291 175.510 -0.040 0.000 1.021 447 N CA 0.978 53.995 53.050 -0.056 0.000 0.854 447 N CB -0.214 38.268 38.487 -0.009 0.000 0.994 447 N HN 0.293 nan 8.380 nan 0.000 0.426 448 R N 1.341 121.828 120.500 -0.022 0.000 2.112 448 R HA -0.174 4.166 4.340 0.001 0.000 0.242 448 R C 2.013 178.304 176.300 -0.016 0.000 1.137 448 R CA 1.483 57.578 56.100 -0.007 0.000 0.944 448 R CB -0.426 29.872 30.300 -0.003 0.000 0.857 448 R HN 0.413 nan 8.270 nan 0.000 0.435 449 E N 0.392 120.577 120.200 -0.025 0.000 2.033 449 E HA -0.207 4.143 4.350 0.001 0.000 0.199 449 E C 2.096 178.681 176.600 -0.024 0.000 1.011 449 E CA 1.618 58.004 56.400 -0.023 0.000 0.815 449 E CB -0.215 29.467 29.700 -0.030 0.000 0.755 449 E HN 0.275 nan 8.360 nan 0.000 0.451 450 I N 0.650 121.197 120.570 -0.039 0.000 2.185 450 I HA -0.300 3.871 4.170 0.001 0.000 0.246 450 I C 2.447 178.551 176.117 -0.021 0.000 1.088 450 I CA 0.728 62.004 61.300 -0.041 0.000 1.347 450 I CB -0.276 37.685 38.000 -0.065 0.000 1.041 450 I HN 0.208 nan 8.210 nan 0.000 0.415 451 L N 0.726 121.925 121.223 -0.039 0.000 2.072 451 L HA -0.174 4.166 4.340 0.001 0.000 0.205 451 L C 1.771 178.671 176.870 0.051 0.000 1.079 451 L CA 2.004 56.839 54.840 -0.008 0.000 0.752 451 L CB -0.819 41.205 42.059 -0.059 0.000 0.906 451 L HN 0.122 nan 8.230 nan 0.000 0.436 452 D N -0.595 119.820 120.400 0.025 0.000 2.178 452 D HA -0.182 4.458 4.640 0.001 0.000 0.202 452 D C 2.049 178.365 176.300 0.027 0.000 0.974 452 D CA 1.186 55.205 54.000 0.031 0.000 0.841 452 D CB 0.095 40.906 40.800 0.019 0.000 0.953 452 D HN 0.500 nan 8.370 nan 0.000 0.478 453 E N 0.496 120.704 120.200 0.014 0.000 2.028 453 E HA -0.118 4.233 4.350 0.001 0.000 0.191 453 E C 1.874 178.472 176.600 -0.003 0.000 0.988 453 E CA 1.468 57.868 56.400 0.000 0.000 0.799 453 E CB -0.167 29.525 29.700 -0.013 0.000 0.755 453 E HN 0.030 nan 8.360 nan 0.000 0.447 454 S N 0.704 116.411 115.700 0.012 0.000 2.368 454 S HA -0.221 4.250 4.470 0.001 0.000 0.226 454 S C 1.976 176.565 174.600 -0.019 0.000 1.044 454 S CA 1.710 59.894 58.200 -0.027 0.000 1.062 454 S CB -0.583 62.668 63.200 0.085 0.000 0.931 454 S HN 0.307 nan 8.310 nan 0.000 0.440 455 L N 0.963 122.230 121.223 0.074 0.000 2.141 455 L HA -0.026 4.315 4.340 0.001 0.000 0.209 455 L C 2.742 179.624 176.870 0.020 0.000 1.094 455 L CA 0.936 55.814 54.840 0.064 0.000 0.763 455 L CB -0.564 41.565 42.059 0.117 0.000 0.908 455 L HN 0.261 nan 8.230 nan 0.000 0.437 456 R N 1.228 121.736 120.500 0.014 0.000 2.082 456 R HA -0.195 4.145 4.340 0.001 0.000 0.234 456 R C 2.367 178.661 176.300 -0.011 0.000 1.136 456 R CA 1.722 57.826 56.100 0.006 0.000 0.935 456 R CB -0.468 29.835 30.300 0.005 0.000 0.842 456 R HN 0.262 nan 8.270 nan 0.000 0.430 457 L N 0.964 122.166 121.223 -0.034 0.000 1.991 457 L HA -0.315 4.025 4.340 0.001 0.000 0.221 457 L C 2.706 179.534 176.870 -0.071 0.000 1.079 457 L CA 1.824 56.632 54.840 -0.054 0.000 0.778 457 L CB -0.678 41.328 42.059 -0.088 0.000 0.893 457 L HN 0.325 nan 8.230 nan 0.000 0.437 458 L N -0.589 120.552 121.223 -0.137 0.000 1.990 458 L HA -0.299 4.041 4.340 0.001 0.000 0.213 458 L C 2.288 179.166 176.870 0.013 0.000 1.072 458 L CA 1.572 56.291 54.840 -0.203 0.000 0.755 458 L CB -0.759 41.145 42.059 -0.258 0.000 0.889 458 L HN 0.348 nan 8.230 nan 0.000 0.432 459 D N -0.759 119.662 120.400 0.035 0.000 2.218 459 D HA -0.194 4.446 4.640 0.001 0.000 0.204 459 D C 2.077 178.420 176.300 0.071 0.000 0.976 459 D CA 0.886 54.930 54.000 0.073 0.000 0.853 459 D CB -0.048 40.783 40.800 0.052 0.000 0.939 459 D HN 0.394 nan 8.370 nan 0.000 0.481 460 E N 0.639 120.870 120.200 0.051 0.000 2.076 460 E HA -0.174 4.177 4.350 0.001 0.000 0.190 460 E C 1.845 178.485 176.600 0.067 0.000 0.979 460 E CA 0.870 57.296 56.400 0.045 0.000 0.807 460 E CB 0.232 29.948 29.700 0.026 0.000 0.761 460 E HN 0.259 nan 8.360 nan 0.000 0.454 461 E N 1.335 121.596 120.200 0.101 0.000 2.072 461 E HA -0.212 4.138 4.350 0.001 0.000 0.190 461 E C 1.985 178.679 176.600 0.156 0.000 0.982 461 E CA 1.645 58.127 56.400 0.136 0.000 0.803 461 E CB -0.432 29.380 29.700 0.186 0.000 0.755 461 E HN 0.308 nan 8.360 nan 0.000 0.453 462 E N 0.232 120.565 120.200 0.222 0.000 2.070 462 E HA -0.294 4.056 4.350 0.001 0.000 0.197 462 E C 1.978 178.630 176.600 0.087 0.000 1.004 462 E CA 1.552 58.060 56.400 0.180 0.000 0.805 462 E CB -0.349 29.489 29.700 0.230 0.000 0.744 462 E HN 0.429 nan 8.360 nan 0.000 0.451 463 A N 0.147 123.007 122.820 0.067 0.000 1.902 463 A HA -0.162 4.158 4.320 0.001 0.000 0.217 463 A C 2.373 179.952 177.584 -0.008 0.000 1.181 463 A CA 1.978 54.029 52.037 0.023 0.000 0.623 463 A CB -0.901 18.110 19.000 0.018 0.000 0.818 463 A HN 0.350 nan 8.150 nan 0.000 0.443 464 T N -0.162 114.393 114.554 0.002 0.000 2.622 464 T HA -0.183 4.168 4.350 0.001 0.000 0.266 464 T C 1.700 176.352 174.700 -0.080 0.000 1.047 464 T CA 1.801 63.876 62.100 -0.043 0.000 1.159 464 T CB -0.543 68.317 68.868 -0.013 0.000 0.863 464 T HN 0.627 nan 8.240 nan 0.000 0.422 465 D N 1.075 121.480 120.400 0.008 0.000 2.149 465 D HA -0.143 4.497 4.640 0.001 0.000 0.194 465 D C 2.094 178.381 176.300 -0.022 0.000 1.001 465 D CA 1.052 55.086 54.000 0.056 0.000 0.849 465 D CB -0.270 40.628 40.800 0.163 0.000 0.939 465 D HN 0.140 nan 8.370 nan 0.000 0.449 466 N N 0.293 118.983 118.700 -0.016 0.000 2.223 466 N HA -0.140 4.601 4.740 0.001 0.000 0.185 466 N C 1.251 176.707 175.510 -0.091 0.000 1.016 466 N CA 1.400 54.434 53.050 -0.027 0.000 0.863 466 N CB -0.346 38.135 38.487 -0.009 0.000 0.983 466 N HN 0.596 nan 8.380 nan 0.000 0.429 467 D N 0.067 120.378 120.400 -0.148 0.000 2.346 467 D HA -0.042 4.598 4.640 0.001 0.000 0.206 467 D C 1.985 178.076 176.300 -0.349 0.000 1.001 467 D CA 0.015 53.892 54.000 -0.205 0.000 0.871 467 D CB -0.194 40.500 40.800 -0.176 0.000 0.943 467 D HN 0.205 nan 8.370 nan 0.000 0.518 468 L N 1.077 122.021 121.223 -0.465 0.000 2.044 468 L HA -0.061 4.279 4.340 0.001 0.000 0.205 468 L C 2.915 179.435 176.870 -0.583 0.000 1.075 468 L CA 1.157 55.511 54.840 -0.811 0.000 0.747 468 L CB -0.291 40.870 42.059 -1.496 0.000 0.903 468 L HN 0.027 nan 8.230 nan 0.000 0.435 469 R N 0.307 120.648 120.500 -0.266 0.000 2.237 469 R HA -0.042 4.298 4.340 0.001 0.000 0.219 469 R C 1.944 178.232 176.300 -0.021 0.000 1.080 469 R CA 1.072 57.217 56.100 0.073 0.000 0.995 469 R CB -0.553 29.895 30.300 0.245 0.000 0.875 469 R HN 0.269 nan 8.270 nan 0.000 0.462 470 A N 2.078 124.823 122.820 -0.125 0.000 1.872 470 A HA -0.057 4.263 4.320 0.001 0.000 0.214 470 A C 2.009 179.485 177.584 -0.180 0.000 1.187 470 A CA 1.031 52.995 52.037 -0.120 0.000 0.614 470 A CB -0.177 18.745 19.000 -0.129 0.000 0.826 470 A HN 0.250 nan 8.150 nan 0.000 0.442 471 K N -1.051 119.133 120.400 -0.360 0.000 1.984 471 K HA 0.031 4.351 4.320 0.001 0.000 0.209 471 K C 0.527 176.840 176.600 -0.479 0.000 1.046 471 K CA 0.997 56.964 56.287 -0.533 0.000 0.934 471 K CB -0.255 31.703 32.500 -0.903 0.000 0.717 471 K HN 0.511 nan 8.250 nan 0.000 0.438 472 F N 0.176 120.104 119.950 -0.037 0.000 2.266 472 F HA 0.211 4.739 4.527 0.001 0.000 0.306 472 F C 1.445 177.283 175.800 0.064 0.000 1.016 472 F CA -0.643 57.379 58.000 0.036 0.000 1.127 472 F CB 0.483 39.541 39.000 0.096 0.000 1.735 472 F HN -0.194 nan 8.300 nan 0.000 0.540 473 K N -0.499 120.091 120.400 0.315 0.000 2.482 473 K HA 0.041 4.361 4.320 0.001 0.000 0.303 473 K C 1.308 178.030 176.600 0.203 0.000 2.010 473 K CA -0.382 56.024 56.287 0.198 0.000 1.065 473 K CB -0.281 32.292 32.500 0.121 0.000 3.203 473 K HN 0.388 nan 8.250 nan 0.000 0.903 474 E N 1.270 121.551 120.200 0.136 0.000 2.108 474 E HA -0.229 4.121 4.350 0.001 0.000 0.203 474 E C 1.589 178.253 176.600 0.108 0.000 1.022 474 E CA 1.723 58.180 56.400 0.095 0.000 0.823 474 E CB 0.162 29.901 29.700 0.065 0.000 0.744 474 E HN 0.113 nan 8.360 nan 0.000 0.456 475 R N -0.487 120.102 120.500 0.150 0.000 2.280 475 R HA -0.059 4.282 4.340 0.001 0.000 0.207 475 R C 0.406 176.842 176.300 0.227 0.000 1.043 475 R CA 0.346 56.519 56.100 0.122 0.000 1.006 475 R CB -0.351 29.986 30.300 0.062 0.000 0.885 475 R HN 0.373 nan 8.270 nan 0.000 0.467 476 W N 3.674 125.035 121.300 0.102 0.000 2.243 476 W HA 0.111 4.771 4.660 0.001 0.000 0.331 476 W C 0.229 176.778 176.519 0.050 0.000 0.895 476 W CA -0.470 56.938 57.345 0.104 0.000 1.580 476 W CB 0.467 30.038 29.460 0.184 0.000 1.568 476 W HN 0.223 nan 8.180 nan 0.000 0.372 477 Q N 2.861 122.535 119.800 -0.211 0.000 2.319 477 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 477 Q C 0.893 176.755 176.000 -0.231 0.000 0.896 477 Q CA -0.163 55.545 55.803 -0.158 0.000 0.942 477 Q CB 0.160 28.836 28.738 -0.102 0.000 1.083 477 Q HN 0.387 nan 8.270 nan 0.000 0.510 478 R N 1.310 121.558 120.500 -0.420 0.000 2.944 478 R HA 0.114 4.455 4.340 0.001 0.000 0.279 478 R C -0.063 176.130 176.300 -0.180 0.000 1.048 478 R CA 0.415 56.325 56.100 -0.317 0.000 1.196 478 R CB -0.405 29.647 30.300 -0.413 0.000 1.134 478 R HN 0.060 nan 8.270 nan 0.000 0.525 479 T N -0.723 113.754 114.554 -0.128 0.000 2.832 479 T HA 0.314 4.664 4.350 0.001 0.000 0.296 479 T C -2.222 172.431 174.700 -0.078 0.000 0.968 479 T CA -1.853 60.198 62.100 -0.082 0.000 1.107 479 T CB 1.056 69.883 68.868 -0.068 0.000 0.916 479 T HN 0.435 nan 8.240 nan 0.000 0.517 480 P HA 0.219 nan 4.420 nan 0.000 0.268 480 P C 0.712 177.923 177.300 -0.149 0.000 1.205 480 P CA -0.380 62.694 63.100 -0.044 0.000 0.771 480 P CB 0.591 32.284 31.700 -0.012 0.000 0.858 481 S N 1.580 117.153 115.700 -0.212 0.000 2.399 481 S HA -0.174 4.296 4.470 0.001 0.000 0.231 481 S C 1.614 175.927 174.600 -0.478 0.000 1.022 481 S CA 0.903 58.758 58.200 -0.575 0.000 0.983 481 S CB -0.770 62.139 63.200 -0.485 0.000 0.803 481 S HN 0.544 nan 8.310 nan 0.000 0.480 482 N N 1.338 119.935 118.700 -0.171 0.000 2.106 482 N HA -0.250 4.491 4.740 0.001 0.000 0.200 482 N C 1.770 177.239 175.510 -0.068 0.000 1.014 482 N CA 1.875 54.887 53.050 -0.065 0.000 0.891 482 N CB -0.330 38.140 38.487 -0.029 0.000 1.069 482 N HN 0.571 nan 8.380 nan 0.000 0.490 483 E N 0.289 120.435 120.200 -0.091 0.000 2.075 483 E HA -0.051 4.300 4.350 0.001 0.000 0.190 483 E C 2.158 178.727 176.600 -0.051 0.000 0.969 483 E CA 0.061 56.432 56.400 -0.048 0.000 0.815 483 E CB -0.021 29.656 29.700 -0.039 0.000 0.776 483 E HN 0.088 nan 8.360 nan 0.000 0.457 484 L N 0.701 121.847 121.223 -0.128 0.000 2.042 484 L HA -0.199 4.142 4.340 0.001 0.000 0.210 484 L C 1.475 178.370 176.870 0.042 0.000 1.076 484 L CA 1.661 56.444 54.840 -0.095 0.000 0.749 484 L CB -0.376 41.564 42.059 -0.200 0.000 0.893 484 L HN 0.208 nan 8.230 nan 0.000 0.432 485 Y N -0.805 119.522 120.300 0.044 0.000 2.470 485 Y HA 0.154 4.704 4.550 0.000 0.000 0.284 485 Y C 2.025 177.964 175.900 0.064 0.000 1.188 485 Y CA -0.489 57.643 58.100 0.054 0.000 1.269 485 Y CB -1.050 37.444 38.460 0.055 0.000 1.094 485 Y HN 0.193 nan 8.280 nan 0.000 0.518 486 K N 0.371 120.871 120.400 0.166 0.000 2.057 486 K HA -0.122 4.199 4.320 0.001 0.000 0.207 486 K C -0.676 175.996 176.600 0.119 0.000 1.049 486 K CA 1.524 57.883 56.287 0.120 0.000 0.931 486 K CB -0.990 31.552 32.500 0.070 0.000 0.714 486 K HN 0.286 nan 8.250 nan 0.000 0.440 487 P HA -0.131 nan 4.420 nan 0.000 0.215 487 P C 1.214 178.606 177.300 0.153 0.000 1.157 487 P CA 1.048 64.214 63.100 0.111 0.000 0.863 487 P CB 0.069 31.831 31.700 0.103 0.000 0.787 488 L N -1.089 120.255 121.223 0.201 0.000 2.079 488 L HA -0.205 4.136 4.340 0.001 0.000 0.210 488 L C 2.690 179.746 176.870 0.309 0.000 1.081 488 L CA 1.580 56.582 54.840 0.270 0.000 0.752 488 L CB -0.499 41.660 42.059 0.166 0.000 0.896 488 L HN -0.046 nan 8.230 nan 0.000 0.433 489 R N -0.370 120.262 120.500 0.220 0.000 2.055 489 R HA -0.056 4.284 4.340 0.001 0.000 0.228 489 R C 2.440 178.813 176.300 0.122 0.000 1.143 489 R CA 1.151 57.361 56.100 0.184 0.000 0.945 489 R CB -0.724 29.668 30.300 0.154 0.000 0.841 489 R HN 0.309 nan 8.270 nan 0.000 0.429 490 A N 1.757 124.628 122.820 0.086 0.000 1.923 490 A HA -0.334 3.986 4.320 0.001 0.000 0.222 490 A C 2.098 179.670 177.584 -0.021 0.000 1.258 490 A CA 2.255 54.310 52.037 0.031 0.000 0.670 490 A CB -0.737 18.278 19.000 0.026 0.000 0.834 490 A HN 0.511 nan 8.150 nan 0.000 0.470 491 E N -1.224 118.979 120.200 0.003 0.000 2.047 491 E HA -0.077 4.273 4.350 0.001 0.000 0.191 491 E C 2.214 178.653 176.600 -0.268 0.000 0.987 491 E CA 0.906 57.218 56.400 -0.146 0.000 0.799 491 E CB -0.481 29.253 29.700 0.058 0.000 0.752 491 E HN 0.554 nan 8.360 nan 0.000 0.449 492 G N 0.153 108.954 108.800 0.001 0.000 2.529 492 G HA2 -0.398 3.563 3.960 0.001 0.000 0.219 492 G HA3 -0.398 3.563 3.960 0.001 0.000 0.219 492 G C 1.689 176.615 174.900 0.044 0.000 1.177 492 G CA 1.760 46.902 45.100 0.069 0.000 0.773 492 G HN 0.467 nan 8.290 nan 0.000 0.573 493 T N -0.675 113.888 114.554 0.016 0.000 2.977 493 T HA -0.079 4.271 4.350 0.001 0.000 0.271 493 T C 2.033 176.709 174.700 -0.040 0.000 1.105 493 T CA 1.915 64.019 62.100 0.006 0.000 1.116 493 T CB -0.475 68.399 68.868 0.010 0.000 0.878 493 T HN 0.489 nan 8.240 nan 0.000 0.509 494 N N -0.724 117.888 118.700 -0.146 0.000 2.173 494 N HA 0.082 4.822 4.740 0.001 0.000 0.184 494 N C 1.405 176.829 175.510 -0.142 0.000 1.025 494 N CA 1.098 54.033 53.050 -0.191 0.000 0.852 494 N CB -0.218 38.079 38.487 -0.316 0.000 0.998 494 N HN 0.260 nan 8.380 nan 0.000 0.427 495 F N 1.662 121.538 119.950 -0.124 0.000 2.087 495 F HA -0.211 4.317 4.527 0.001 0.000 0.299 495 F C 2.528 178.298 175.800 -0.051 0.000 1.100 495 F CA 1.217 59.147 58.000 -0.117 0.000 1.226 495 F CB -0.571 38.294 39.000 -0.226 0.000 0.983 495 F HN -0.004 nan 8.300 nan 0.000 0.479 496 R N -0.164 120.425 120.500 0.150 0.000 2.073 496 R HA -0.152 4.188 4.340 0.001 0.000 0.234 496 R C 2.189 178.531 176.300 0.071 0.000 1.134 496 R CA 2.052 58.209 56.100 0.096 0.000 0.952 496 R CB -0.605 29.736 30.300 0.069 0.000 0.850 496 R HN 0.213 nan 8.270 nan 0.000 0.433 497 T N 0.405 114.983 114.554 0.040 0.000 2.684 497 T HA -0.150 4.200 4.350 0.001 0.000 0.267 497 T C 1.832 176.555 174.700 0.038 0.000 1.036 497 T CA 1.603 63.716 62.100 0.022 0.000 1.148 497 T CB -0.257 68.607 68.868 -0.007 0.000 0.863 497 T HN 0.037 nan 8.240 nan 0.000 0.436 498 V N 1.740 121.689 119.914 0.059 0.000 2.231 498 V HA -0.175 3.945 4.120 0.001 0.000 0.248 498 V C 2.555 178.721 176.094 0.119 0.000 1.054 498 V CA 1.440 63.795 62.300 0.092 0.000 1.015 498 V CB -0.771 31.151 31.823 0.166 0.000 0.638 498 V HN 0.330 nan 8.190 nan 0.000 0.444 499 L N 0.125 121.438 121.223 0.151 0.000 1.978 499 L HA -0.249 4.091 4.340 0.001 0.000 0.218 499 L C 2.346 179.285 176.870 0.115 0.000 1.075 499 L CA 2.241 57.177 54.840 0.160 0.000 0.767 499 L CB -1.848 40.293 42.059 0.137 0.000 0.890 499 L HN 0.403 nan 8.230 nan 0.000 0.434 500 D N -0.438 120.009 120.400 0.078 0.000 2.126 500 D HA -0.237 4.403 4.640 0.001 0.000 0.190 500 D C 2.206 178.532 176.300 0.043 0.000 1.001 500 D CA 1.434 55.467 54.000 0.055 0.000 0.841 500 D CB -0.079 40.744 40.800 0.038 0.000 0.949 500 D HN 0.134 nan 8.370 nan 0.000 0.446 501 K N 0.957 121.374 120.400 0.028 0.000 2.147 501 K HA -0.000 4.320 4.320 0.001 0.000 0.205 501 K C 1.774 178.371 176.600 -0.005 0.000 1.049 501 K CA 1.366 57.653 56.287 0.000 0.000 0.936 501 K CB -0.499 31.987 32.500 -0.023 0.000 0.722 501 K HN 0.052 nan 8.250 nan 0.000 0.446 502 A N 0.008 122.841 122.820 0.022 0.000 1.902 502 A HA -0.091 4.229 4.320 0.001 0.000 0.217 502 A C 2.330 179.974 177.584 0.100 0.000 1.181 502 A CA 1.733 53.793 52.037 0.038 0.000 0.623 502 A CB -0.754 18.334 19.000 0.146 0.000 0.818 502 A HN 0.120 nan 8.150 nan 0.000 0.443 503 V N -0.449 119.531 119.914 0.110 0.000 2.295 503 V HA -0.299 3.821 4.120 0.001 0.000 0.246 503 V C 2.748 178.877 176.094 0.059 0.000 1.049 503 V CA 2.452 64.809 62.300 0.094 0.000 1.024 503 V CB -0.696 31.173 31.823 0.077 0.000 0.648 503 V HN 0.660 nan 8.190 nan 0.000 0.447 504 Q N -0.079 119.743 119.800 0.037 0.000 2.061 504 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 504 Q C 2.222 178.229 176.000 0.011 0.000 0.984 504 Q CA 2.285 58.099 55.803 0.019 0.000 0.846 504 Q CB -0.637 28.105 28.738 0.007 0.000 0.902 504 Q HN 0.643 nan 8.270 nan 0.000 0.421 505 A N 0.311 123.129 122.820 -0.003 0.000 1.933 505 A HA -0.203 4.117 4.320 0.001 0.000 0.218 505 A C 1.681 179.268 177.584 0.006 0.000 1.175 505 A CA 1.887 53.912 52.037 -0.019 0.000 0.628 505 A CB -0.644 18.318 19.000 -0.064 0.000 0.814 505 A HN 0.380 nan 8.150 nan 0.000 0.444 506 D N -0.394 120.029 120.400 0.040 0.000 2.178 506 D HA -0.023 4.617 4.640 0.001 0.000 0.202 506 D C 2.046 178.383 176.300 0.062 0.000 0.974 506 D CA 1.234 55.275 54.000 0.068 0.000 0.841 506 D CB -0.563 40.310 40.800 0.122 0.000 0.953 506 D HN 0.423 nan 8.370 nan 0.000 0.478 507 G N 0.595 109.426 108.800 0.051 0.000 2.433 507 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 507 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 507 G C 1.525 176.450 174.900 0.041 0.000 1.186 507 G CA 0.473 45.601 45.100 0.046 0.000 0.779 507 G HN 0.267 nan 8.290 nan 0.000 0.543 508 Q N -0.292 119.523 119.800 0.025 0.000 2.152 508 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 508 Q C 2.813 178.827 176.000 0.024 0.000 0.985 508 Q CA 1.388 57.200 55.803 0.015 0.000 0.863 508 Q CB -0.212 28.525 28.738 -0.002 0.000 0.904 508 Q HN 0.402 nan 8.270 nan 0.000 0.422 509 V N 0.810 120.747 119.914 0.037 0.000 2.270 509 V HA -0.264 3.856 4.120 0.001 0.000 0.245 509 V C 1.960 178.152 176.094 0.164 0.000 1.043 509 V CA 1.862 64.200 62.300 0.063 0.000 1.014 509 V CB -0.405 31.443 31.823 0.042 0.000 0.645 509 V HN 0.275 nan 8.190 nan 0.000 0.447 510 K N -0.083 120.425 120.400 0.181 0.000 2.160 510 K HA -0.233 4.087 4.320 0.001 0.000 0.206 510 K C 2.071 178.727 176.600 0.092 0.000 1.047 510 K CA 1.865 58.322 56.287 0.284 0.000 0.930 510 K CB -0.169 32.448 32.500 0.196 0.000 0.720 510 K HN 0.625 nan 8.250 nan 0.000 0.450 511 E N -0.040 120.181 120.200 0.034 0.000 2.072 511 E HA -0.172 4.178 4.350 0.001 0.000 0.190 511 E C 2.205 178.778 176.600 -0.044 0.000 0.982 511 E CA 0.925 57.307 56.400 -0.030 0.000 0.803 511 E CB -0.249 29.449 29.700 -0.003 0.000 0.755 511 E HN 0.291 nan 8.360 nan 0.000 0.453 512 C N 1.072 120.372 119.300 0.001 0.000 2.413 512 C HA -0.179 4.282 4.460 0.001 0.000 0.276 512 C C 2.849 177.806 174.990 -0.056 0.000 1.236 512 C CA 1.321 60.311 59.018 -0.047 0.000 1.735 512 C CB -0.910 26.784 27.740 -0.077 0.000 2.031 512 C HN 0.627 nan 8.230 nan 0.000 0.474 513 Y N 1.246 121.516 120.300 -0.050 0.000 2.184 513 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 513 Y C 2.463 178.408 175.900 0.075 0.000 1.129 513 Y CA 1.849 59.953 58.100 0.006 0.000 1.144 513 Y CB -1.454 37.011 38.460 0.009 0.000 0.995 513 Y HN 0.462 nan 8.280 nan 0.000 0.513 514 Q N 1.546 120.619 119.800 -1.211 0.000 2.142 514 Q HA -0.306 4.034 4.340 0.001 0.000 0.213 514 Q C 2.147 177.960 176.000 -0.311 0.000 1.004 514 Q CA 3.442 58.691 55.803 -0.923 0.000 0.883 514 Q CB -0.459 27.911 28.738 -0.613 0.000 0.939 514 Q HN 0.731 nan 8.270 nan 0.000 0.413 515 S N -0.248 115.380 115.700 -0.120 0.000 2.355 515 S HA -0.150 4.320 4.470 0.001 0.000 0.222 515 S C 1.796 176.448 174.600 0.086 0.000 1.031 515 S CA 1.267 59.485 58.200 0.029 0.000 0.993 515 S CB -0.824 62.461 63.200 0.141 0.000 0.859 515 S HN 0.570 nan 8.310 nan 0.000 0.453 516 H N 0.831 119.886 119.070 -0.025 0.000 2.470 516 H HA 0.187 4.744 4.556 0.001 0.000 0.289 516 H C 2.508 177.865 175.328 0.048 0.000 1.033 516 H CA 0.653 56.719 56.048 0.030 0.000 1.331 516 H CB -0.036 29.768 29.762 0.070 0.000 1.414 516 H HN 0.330 nan 8.280 nan 0.000 0.545 517 R N 1.192 121.795 120.500 0.171 0.000 2.159 517 R HA -0.217 4.124 4.340 0.001 0.000 0.252 517 R C 1.511 177.870 176.300 0.098 0.000 1.144 517 R CA 2.159 58.354 56.100 0.159 0.000 0.961 517 R CB -0.141 30.242 30.300 0.140 0.000 0.877 517 R HN 0.260 nan 8.270 nan 0.000 0.444 518 D N -0.693 119.738 120.400 0.052 0.000 2.154 518 D HA -0.163 4.477 4.640 0.001 0.000 0.190 518 D C 1.583 177.902 176.300 0.032 0.000 1.003 518 D CA 2.224 56.242 54.000 0.030 0.000 0.849 518 D CB -0.398 40.405 40.800 0.005 0.000 0.942 518 D HN 0.364 nan 8.370 nan 0.000 0.446 519 T N 0.225 114.800 114.554 0.034 0.000 3.163 519 T HA 0.013 4.364 4.350 0.001 0.000 0.260 519 T C 1.710 176.440 174.700 0.050 0.000 1.156 519 T CA 0.170 62.288 62.100 0.031 0.000 1.072 519 T CB 0.275 69.150 68.868 0.012 0.000 0.937 519 T HN 0.157 nan 8.240 nan 0.000 0.528 520 I N 0.712 121.322 120.570 0.065 0.000 2.628 520 I HA 0.026 4.196 4.170 0.001 0.000 0.255 520 I C 2.481 178.606 176.117 0.013 0.000 1.119 520 I CA 0.664 61.989 61.300 0.043 0.000 1.448 520 I CB -1.219 36.826 38.000 0.075 0.000 1.133 520 I HN 0.112 nan 8.210 nan 0.000 0.438 521 V N 1.975 121.906 119.914 0.029 0.000 2.392 521 V HA -0.239 3.881 4.120 0.001 0.000 0.249 521 V C 2.483 178.581 176.094 0.007 0.000 1.059 521 V CA 1.549 63.860 62.300 0.019 0.000 1.051 521 V CB -1.033 30.807 31.823 0.028 0.000 0.658 521 V HN 0.332 nan 8.190 nan 0.000 0.455 522 L N -0.554 120.674 121.223 0.009 0.000 2.551 522 L HA 0.022 4.362 4.340 0.001 0.000 0.228 522 L C 1.731 178.600 176.870 -0.002 0.000 1.153 522 L CA 0.562 55.405 54.840 0.004 0.000 0.851 522 L CB -0.343 41.719 42.059 0.006 0.000 0.959 522 L HN 0.283 nan 8.230 nan 0.000 0.451 523 L N -0.454 120.764 121.223 -0.007 0.000 2.728 523 L HA 0.096 4.437 4.340 0.001 0.000 0.235 523 L C 0.081 176.933 176.870 -0.029 0.000 1.197 523 L CA 0.312 55.143 54.840 -0.015 0.000 0.992 523 L CB -0.098 41.953 42.059 -0.013 0.000 1.263 523 L HN 0.376 nan 8.230 nan 0.000 0.484 524 C N 0.790 120.076 119.300 -0.023 0.000 2.814 524 C HA 0.334 4.794 4.460 0.001 0.000 0.242 524 C C 0.352 175.334 174.990 -0.014 0.000 1.704 524 C CA -0.834 58.170 59.018 -0.024 0.000 1.608 524 C CB -0.388 27.336 27.740 -0.027 0.000 2.939 524 C HN 0.182 nan 8.230 nan 0.000 0.512 525 K N 1.566 121.959 120.400 -0.012 0.000 2.378 525 K HA 0.430 4.750 4.320 0.001 0.000 0.252 525 K C -2.402 174.193 176.600 -0.009 0.000 0.931 525 K CA -1.413 54.869 56.287 -0.008 0.000 0.794 525 K CB 2.373 34.870 32.500 -0.006 0.000 1.181 525 K HN -0.100 nan 8.250 nan 0.000 0.425 526 P HA 0.113 nan 4.420 nan 0.000 0.232 526 P C 0.111 177.407 177.300 -0.006 0.000 1.170 526 P CA 0.815 63.911 63.100 -0.007 0.000 0.824 526 P CB 0.852 32.549 31.700 -0.005 0.000 0.896 527 E N -1.901 118.296 120.200 -0.005 0.000 2.614 527 E HA 0.106 4.457 4.350 0.001 0.000 0.201 527 E C -1.277 175.321 176.600 -0.003 0.000 0.889 527 E CA 0.011 56.408 56.400 -0.004 0.000 1.564 527 E CB -0.686 29.013 29.700 -0.003 0.000 1.623 527 E HN 0.203 nan 8.360 nan 0.000 0.898 528 P HA -0.208 nan 4.420 nan 0.000 0.220 528 P C 1.143 178.442 177.300 -0.003 0.000 1.148 528 P CA 1.397 64.496 63.100 -0.002 0.000 0.803 528 P CB -0.152 31.547 31.700 -0.001 0.000 0.782 529 E N 0.376 120.574 120.200 -0.004 0.000 2.136 529 E HA -0.244 4.106 4.350 0.001 0.000 0.208 529 E C 1.665 178.263 176.600 -0.004 0.000 1.035 529 E CA 1.404 57.801 56.400 -0.005 0.000 0.838 529 E CB -1.496 28.199 29.700 -0.008 0.000 0.748 529 E HN 0.222 nan 8.360 nan 0.000 0.459 530 L N 1.001 122.222 121.223 -0.004 0.000 1.937 530 L HA -0.168 4.172 4.340 0.001 0.000 0.213 530 L C 2.451 179.320 176.870 -0.001 0.000 1.077 530 L CA 1.472 56.311 54.840 -0.003 0.000 0.758 530 L CB -1.155 40.902 42.059 -0.002 0.000 0.888 530 L HN 0.118 nan 8.230 nan 0.000 0.433 531 N N 0.222 118.921 118.700 -0.001 0.000 2.242 531 N HA -0.228 4.512 4.740 0.001 0.000 0.193 531 N C 1.300 176.810 175.510 -0.000 0.000 1.000 531 N CA 1.824 54.874 53.050 -0.000 0.000 0.885 531 N CB -0.217 38.270 38.487 -0.000 0.000 0.988 531 N HN 0.517 nan 8.380 nan 0.000 0.444 532 A N 0.480 123.299 122.820 -0.000 0.000 2.417 532 A HA 0.527 4.848 4.320 0.001 0.000 0.224 532 A C 2.232 179.816 177.584 -0.000 0.000 2.273 532 A CA 0.902 52.939 52.037 0.000 0.000 1.018 532 A CB -1.160 17.840 19.000 0.000 0.000 1.400 532 A HN 0.149 nan 8.150 nan 0.000 0.580 533 A N 0.080 122.900 122.820 -0.000 0.000 1.909 533 A HA -0.125 4.196 4.320 0.001 0.000 0.221 533 A C 0.917 178.501 177.584 0.000 0.000 1.223 533 A CA 1.613 53.650 52.037 -0.001 0.000 0.658 533 A CB -1.045 17.954 19.000 -0.002 0.000 0.831 533 A HN 0.433 nan 8.150 nan 0.000 0.462 534 I N 1.054 121.624 120.570 -0.000 0.000 2.505 534 I HA 0.086 4.257 4.170 0.001 0.000 0.287 534 I C -1.454 174.664 176.117 0.002 0.000 1.104 534 I CA -2.160 59.141 61.300 0.001 0.000 1.387 534 I CB 0.242 38.242 38.000 -0.000 0.000 1.404 534 I HN 0.187 nan 8.210 nan 0.000 0.528 535 P HA -0.051 nan 4.420 nan 0.000 0.240 535 P C 0.297 177.599 177.300 0.004 0.000 1.190 535 P CA 0.374 63.477 63.100 0.004 0.000 0.781 535 P CB 0.141 31.844 31.700 0.005 0.000 0.931 536 S N -1.006 114.697 115.700 0.005 0.000 3.312 536 S HA -0.154 4.316 4.470 0.001 0.000 0.423 536 S C 0.861 175.465 174.600 0.005 0.000 0.840 536 S CA 0.184 58.387 58.200 0.005 0.000 1.357 536 S CB -2.264 60.938 63.200 0.003 0.000 0.969 536 S HN 0.455 nan 8.310 nan 0.000 0.641 537 A N 2.597 125.421 122.820 0.008 0.000 2.238 537 A HA 0.427 4.747 4.320 0.001 0.000 0.210 537 A C 1.104 178.692 177.584 0.006 0.000 1.179 537 A CA 0.454 52.496 52.037 0.008 0.000 0.827 537 A CB -0.592 18.415 19.000 0.011 0.000 0.856 537 A HN 1.501 nan 8.150 nan 0.000 0.488 538 N N -1.380 117.324 118.700 0.006 0.000 2.735 538 N HA -0.136 4.605 4.740 0.001 0.000 0.248 538 N C -1.873 173.640 175.510 0.005 0.000 1.083 538 N CA 1.029 54.082 53.050 0.005 0.000 0.703 538 N CB -0.913 37.576 38.487 0.003 0.000 1.005 538 N HN 0.513 nan 8.380 nan 0.000 0.550 539 P HA 0.202 nan 4.420 nan 0.000 0.252 539 P C -0.050 177.256 177.300 0.010 0.000 1.218 539 P CA 0.282 63.388 63.100 0.009 0.000 0.807 539 P CB 0.350 32.061 31.700 0.017 0.000 1.072 540 A N 1.628 124.456 122.820 0.013 0.000 2.558 540 A HA -0.064 4.257 4.320 0.001 0.000 0.262 540 A C 0.481 178.070 177.584 0.007 0.000 1.049 540 A CA 0.639 52.684 52.037 0.015 0.000 0.804 540 A CB -0.699 18.309 19.000 0.013 0.000 0.957 540 A HN 0.131 nan 8.150 nan 0.000 0.520 541 K N 2.160 122.563 120.400 0.006 0.000 2.118 541 K HA 0.345 4.666 4.320 0.001 0.000 0.267 541 K C 0.602 177.201 176.600 -0.003 0.000 0.991 541 K CA -0.364 55.918 56.287 -0.009 0.000 0.916 541 K CB 0.960 33.442 32.500 -0.030 0.000 1.041 541 K HN 0.747 nan 8.250 nan 0.000 0.455 545 G N 1.499 110.326 108.800 0.045 0.000 3.284 545 G HA2 0.262 4.223 3.960 0.001 0.000 0.251 545 G HA3 0.262 4.223 3.960 0.001 0.000 0.251 545 G C -0.115 174.811 174.900 0.043 0.000 0.913 545 G CA 0.243 45.369 45.100 0.044 0.000 1.947 545 G HN 0.093 nan 8.290 nan 0.000 0.635 546 S N -0.041 115.691 115.700 0.054 0.000 2.600 546 S HA 0.087 4.557 4.470 0.001 0.000 0.265 546 S C 1.435 176.067 174.600 0.052 0.000 1.325 546 S CA -0.591 57.637 58.200 0.046 0.000 1.002 546 S CB 1.292 64.518 63.200 0.043 0.000 0.921 546 S HN 0.496 nan 8.310 nan 0.000 0.554 547 E N 0.884 121.108 120.200 0.041 0.000 2.108 547 E HA -0.170 4.180 4.350 0.001 0.000 0.203 547 E C 1.884 178.515 176.600 0.052 0.000 1.022 547 E CA 1.521 57.944 56.400 0.038 0.000 0.823 547 E CB -0.409 29.309 29.700 0.030 0.000 0.744 547 E HN 0.515 nan 8.360 nan 0.000 0.456 548 V N 0.409 120.367 119.914 0.073 0.000 3.380 548 V HA -0.095 4.025 4.120 0.001 0.000 0.268 548 V C 2.181 178.351 176.094 0.126 0.000 1.168 548 V CA 0.698 63.058 62.300 0.100 0.000 1.156 548 V CB -0.127 31.771 31.823 0.126 0.000 0.785 548 V HN 0.018 nan 8.190 nan 0.000 0.487 549 V N 0.497 120.483 119.914 0.121 0.000 2.992 549 V HA -0.051 4.069 4.120 0.001 0.000 0.250 549 V C 2.528 178.647 176.094 0.041 0.000 1.090 549 V CA 1.437 63.804 62.300 0.112 0.000 1.101 549 V CB 0.101 32.015 31.823 0.152 0.000 0.743 549 V HN 0.696 nan 8.190 nan 0.000 0.468 550 S N -0.240 115.482 115.700 0.037 0.000 2.406 550 S HA -0.063 4.407 4.470 0.001 0.000 0.224 550 S C 1.938 176.543 174.600 0.009 0.000 1.030 550 S CA 1.187 59.397 58.200 0.017 0.000 0.958 550 S CB -0.100 63.111 63.200 0.018 0.000 0.811 550 S HN 0.246 nan 8.310 nan 0.000 0.489 551 V N 0.878 120.802 119.914 0.017 0.000 2.720 551 V HA -0.013 4.108 4.120 0.001 0.000 0.256 551 V C 2.161 178.254 176.094 -0.002 0.000 1.082 551 V CA 1.350 63.657 62.300 0.011 0.000 1.101 551 V CB -0.461 31.375 31.823 0.021 0.000 0.693 551 V HN 0.474 nan 8.190 nan 0.000 0.479 552 L N -0.532 120.683 121.223 -0.012 0.000 2.127 552 L HA -0.005 4.335 4.340 0.001 0.000 0.203 552 L C 2.399 179.234 176.870 -0.058 0.000 1.080 552 L CA 1.747 56.557 54.840 -0.050 0.000 0.768 552 L CB -0.482 41.518 42.059 -0.099 0.000 0.924 552 L HN 0.186 nan 8.230 nan 0.000 0.444 553 K N -0.859 119.514 120.400 -0.045 0.000 2.063 553 K HA -0.172 4.148 4.320 0.001 0.000 0.208 553 K C 2.257 178.838 176.600 -0.032 0.000 1.048 553 K CA 1.713 57.975 56.287 -0.042 0.000 0.928 553 K CB -0.318 32.166 32.500 -0.027 0.000 0.713 553 K HN 0.448 nan 8.250 nan 0.000 0.442 554 S N 0.900 116.587 115.700 -0.021 0.000 2.387 554 S HA -0.089 4.381 4.470 0.001 0.000 0.226 554 S C 1.964 176.554 174.600 -0.018 0.000 1.026 554 S CA 0.627 58.818 58.200 -0.015 0.000 0.972 554 S CB -0.238 62.957 63.200 -0.008 0.000 0.814 554 S HN 0.129 nan 8.310 nan 0.000 0.477 555 L N 0.475 121.686 121.223 -0.021 0.000 2.275 555 L HA 0.284 4.624 4.340 0.001 0.000 0.215 555 L C 2.078 178.930 176.870 -0.030 0.000 1.119 555 L CA 0.931 55.758 54.840 -0.021 0.000 0.790 555 L CB -0.648 41.400 42.059 -0.020 0.000 0.919 555 L HN 0.404 nan 8.230 nan 0.000 0.443 556 L N -1.654 119.545 121.223 -0.040 0.000 2.249 556 L HA 0.014 4.354 4.340 0.001 0.000 0.207 556 L C 2.490 179.339 176.870 -0.034 0.000 1.090 556 L CA 1.654 56.465 54.840 -0.047 0.000 0.802 556 L CB -0.472 41.546 42.059 -0.069 0.000 0.947 556 L HN 0.389 nan 8.230 nan 0.000 0.453 557 S N -1.966 113.717 115.700 -0.028 0.000 2.470 557 S HA -0.048 4.422 4.470 0.001 0.000 0.225 557 S C 1.803 176.395 174.600 -0.013 0.000 1.006 557 S CA 0.349 58.537 58.200 -0.020 0.000 0.934 557 S CB -0.603 62.586 63.200 -0.018 0.000 0.778 557 S HN 0.427 nan 8.310 nan 0.000 0.517 558 N N 1.707 120.399 118.700 -0.013 0.000 2.120 558 N HA 0.013 4.753 4.740 0.001 0.000 0.188 558 N C 1.532 177.037 175.510 -0.007 0.000 1.024 558 N CA 1.007 54.052 53.050 -0.009 0.000 0.852 558 N CB -0.556 37.926 38.487 -0.008 0.000 1.003 558 N HN 0.347 nan 8.380 nan 0.000 0.424 559 L N 1.413 122.630 121.223 -0.011 0.000 2.191 559 L HA -0.109 4.231 4.340 0.001 0.000 0.212 559 L C 1.681 178.548 176.870 -0.004 0.000 1.103 559 L CA 1.407 56.242 54.840 -0.008 0.000 0.769 559 L CB -0.303 41.748 42.059 -0.013 0.000 0.908 559 L HN 0.075 nan 8.230 nan 0.000 0.438 560 D N -0.431 119.966 120.400 -0.005 0.000 2.077 560 D HA -0.193 4.447 4.640 0.001 0.000 0.196 560 D C 1.934 178.236 176.300 0.002 0.000 0.986 560 D CA 1.332 55.332 54.000 -0.000 0.000 0.829 560 D CB 0.029 40.827 40.800 -0.003 0.000 0.983 560 D HN 0.428 nan 8.370 nan 0.000 0.453 561 E N 0.309 120.509 120.200 0.000 0.000 2.233 561 E HA -0.153 4.197 4.350 0.001 0.000 0.199 561 E C 2.182 178.784 176.600 0.003 0.000 1.004 561 E CA 0.529 56.930 56.400 0.002 0.000 0.819 561 E CB 0.165 29.866 29.700 0.001 0.000 0.738 561 E HN 0.080 nan 8.360 nan 0.000 0.478 562 V N 0.894 120.809 119.914 0.002 0.000 2.255 562 V HA -0.245 3.876 4.120 0.001 0.000 0.243 562 V C 2.106 178.203 176.094 0.005 0.000 1.038 562 V CA 1.690 63.992 62.300 0.003 0.000 1.008 562 V CB -0.348 31.475 31.823 0.001 0.000 0.645 562 V HN 0.158 nan 8.190 nan 0.000 0.449 563 K N -0.130 120.274 120.400 0.006 0.000 2.059 563 K HA -0.271 4.049 4.320 0.001 0.000 0.212 563 K C 2.318 178.925 176.600 0.012 0.000 1.050 563 K CA 1.905 58.198 56.287 0.011 0.000 0.927 563 K CB -0.230 32.279 32.500 0.015 0.000 0.714 563 K HN 0.327 nan 8.250 nan 0.000 0.447 564 K N 0.791 121.198 120.400 0.011 0.000 2.001 564 K HA -0.193 4.127 4.320 0.001 0.000 0.208 564 K C 2.095 178.702 176.600 0.011 0.000 1.048 564 K CA 1.845 58.139 56.287 0.012 0.000 0.932 564 K CB -0.056 32.451 32.500 0.011 0.000 0.715 564 K HN 0.321 nan 8.250 nan 0.000 0.437 565 E N 0.736 120.941 120.200 0.009 0.000 2.273 565 E HA -0.227 4.124 4.350 0.001 0.000 0.198 565 E C 1.633 178.238 176.600 0.010 0.000 1.002 565 E CA 1.055 57.460 56.400 0.009 0.000 0.828 565 E CB -0.179 29.526 29.700 0.008 0.000 0.747 565 E HN 0.214 nan 8.360 nan 0.000 0.491 566 R N 0.611 121.116 120.500 0.009 0.000 2.193 566 R HA -0.084 4.256 4.340 0.001 0.000 0.229 566 R C 2.092 178.397 176.300 0.008 0.000 1.110 566 R CA 1.416 57.520 56.100 0.007 0.000 0.988 566 R CB -0.152 30.151 30.300 0.005 0.000 0.871 566 R HN 0.389 nan 8.270 nan 0.000 0.458 567 E N -0.120 120.086 120.200 0.010 0.000 2.046 567 E HA -0.097 4.253 4.350 0.001 0.000 0.190 567 E C 2.109 178.717 176.600 0.013 0.000 0.982 567 E CA 0.944 57.350 56.400 0.011 0.000 0.800 567 E CB -0.099 29.608 29.700 0.012 0.000 0.756 567 E HN 0.439 nan 8.360 nan 0.000 0.449 568 G N 1.550 110.358 108.800 0.013 0.000 2.491 568 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 568 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 568 G C 1.566 176.477 174.900 0.018 0.000 1.180 568 G CA 0.572 45.681 45.100 0.015 0.000 0.774 568 G HN 0.135 nan 8.290 nan 0.000 0.562 569 L N 0.280 121.514 121.223 0.017 0.000 2.042 569 L HA -0.136 4.204 4.340 0.001 0.000 0.210 569 L C 2.818 179.703 176.870 0.025 0.000 1.076 569 L CA 1.933 56.786 54.840 0.021 0.000 0.749 569 L CB -0.492 41.577 42.059 0.016 0.000 0.893 569 L HN 0.479 nan 8.230 nan 0.000 0.432 570 E N 0.343 120.554 120.200 0.018 0.000 2.017 570 E HA -0.240 4.111 4.350 0.001 0.000 0.193 570 E C 1.911 178.526 176.600 0.025 0.000 0.997 570 E CA 1.490 57.900 56.400 0.016 0.000 0.804 570 E CB 0.072 29.776 29.700 0.008 0.000 0.757 570 E HN 0.420 nan 8.360 nan 0.000 0.448 571 N N 1.391 120.105 118.700 0.023 0.000 2.104 571 N HA -0.161 4.579 4.740 0.001 0.000 0.190 571 N C 1.432 176.964 175.510 0.037 0.000 1.024 571 N CA 1.392 54.459 53.050 0.027 0.000 0.853 571 N CB -0.502 37.998 38.487 0.022 0.000 1.008 571 N HN 0.291 nan 8.380 nan 0.000 0.424 572 D N 0.703 121.125 120.400 0.037 0.000 2.123 572 D HA -0.120 4.520 4.640 0.001 0.000 0.196 572 D C 2.111 178.455 176.300 0.072 0.000 0.992 572 D CA 0.608 54.634 54.000 0.044 0.000 0.833 572 D CB -0.131 40.691 40.800 0.036 0.000 0.954 572 D HN 0.264 nan 8.370 nan 0.000 0.455 573 L N 0.637 121.911 121.223 0.085 0.000 2.056 573 L HA -0.141 4.200 4.340 0.001 0.000 0.207 573 L C 2.497 179.457 176.870 0.149 0.000 1.078 573 L CA 1.077 56.002 54.840 0.140 0.000 0.749 573 L CB -0.131 41.982 42.059 0.089 0.000 0.901 573 L HN -0.063 nan 8.230 nan 0.000 0.433 574 K N -0.239 120.213 120.400 0.087 0.000 2.097 574 K HA -0.111 4.209 4.320 0.001 0.000 0.205 574 K C 2.219 178.872 176.600 0.088 0.000 1.050 574 K CA 1.594 57.927 56.287 0.077 0.000 0.938 574 K CB -0.135 32.392 32.500 0.045 0.000 0.718 574 K HN 0.362 nan 8.250 nan 0.000 0.442 575 S N 0.782 116.526 115.700 0.074 0.000 2.469 575 S HA -0.042 4.428 4.470 0.001 0.000 0.238 575 S C 1.026 175.668 174.600 0.071 0.000 0.998 575 S CA 0.127 58.364 58.200 0.061 0.000 0.957 575 S CB -0.456 62.770 63.200 0.043 0.000 0.764 575 S HN -0.074 nan 8.310 nan 0.000 0.514 576 V N 4.742 124.713 119.914 0.095 0.000 2.529 576 V HA 0.212 4.332 4.120 0.001 0.000 0.292 576 V C -0.003 176.172 176.094 0.135 0.000 1.028 576 V CA -0.201 62.149 62.300 0.083 0.000 1.074 576 V CB -0.285 31.553 31.823 0.024 0.000 0.958 576 V HN 0.730 nan 8.190 nan 0.000 0.481 577 N N 4.422 123.194 118.700 0.121 0.000 2.430 577 N HA 0.265 5.006 4.740 0.001 0.000 0.290 577 N C -0.484 175.128 175.510 0.170 0.000 1.063 577 N CA -0.696 52.444 53.050 0.150 0.000 0.883 577 N CB 2.123 40.661 38.487 0.084 0.000 1.465 577 N HN 0.442 nan 8.380 nan 0.000 0.493 578 F N 1.942 121.927 119.950 0.059 0.000 2.537 578 F HA 0.252 4.780 4.527 0.002 0.000 0.277 578 F C 0.320 176.053 175.800 -0.113 0.000 1.013 578 F CA 1.110 59.086 58.000 -0.039 0.000 1.332 578 F CB 0.313 39.284 39.000 -0.049 0.000 1.108 578 F HN 0.613 nan 8.300 nan 0.000 0.679 582 S N 1.127 116.745 115.700 -0.137 0.000 2.374 582 S HA -0.179 4.291 4.470 0.001 0.000 0.227 582 S C 1.928 176.484 174.600 -0.073 0.000 1.037 582 S CA 2.407 60.550 58.200 -0.094 0.000 1.024 582 S CB -0.257 62.868 63.200 -0.125 0.000 0.861 582 S HN 0.345 nan 8.310 nan 0.000 0.456 583 K N -0.180 120.129 120.400 -0.152 0.000 2.097 583 K HA 0.003 4.323 4.320 0.001 0.000 0.206 583 K C 1.561 178.156 176.600 -0.008 0.000 1.049 583 K CA 1.500 57.717 56.287 -0.117 0.000 0.933 583 K CB -0.373 32.002 32.500 -0.209 0.000 0.717 583 K HN 0.365 nan 8.250 nan 0.000 0.442 584 F N 0.298 120.244 119.950 -0.008 0.000 2.149 584 F HA 0.042 4.569 4.527 -0.000 0.000 0.294 584 F C 1.833 177.632 175.800 -0.002 0.000 1.095 584 F CA 0.639 58.638 58.000 -0.001 0.000 1.276 584 F CB -0.769 38.228 39.000 -0.005 0.000 1.023 584 F HN -0.081 nan 8.300 nan 0.000 0.480 585 L N -0.504 120.831 121.223 0.187 0.000 2.013 585 L HA -0.270 4.071 4.340 0.001 0.000 0.212 585 L C 2.346 179.259 176.870 0.071 0.000 1.073 585 L CA 1.948 56.846 54.840 0.097 0.000 0.753 585 L CB -1.278 40.815 42.059 0.057 0.000 0.890 585 L HN 0.112 nan 8.230 nan 0.000 0.432 586 T N -0.393 114.196 114.554 0.059 0.000 2.833 586 T HA -0.183 4.167 4.350 0.001 0.000 0.269 586 T C 1.934 176.665 174.700 0.053 0.000 1.054 586 T CA 1.240 63.365 62.100 0.042 0.000 1.135 586 T CB -0.275 68.609 68.868 0.027 0.000 0.869 586 T HN 0.467 nan 8.240 nan 0.000 0.466 587 A N 1.027 123.896 122.820 0.081 0.000 1.969 587 A HA 0.074 4.395 4.320 0.001 0.000 0.218 587 A C 2.167 179.787 177.584 0.060 0.000 1.169 587 A CA 0.911 52.996 52.037 0.080 0.000 0.635 587 A CB -0.599 18.473 19.000 0.120 0.000 0.810 587 A HN 0.407 nan 8.150 nan 0.000 0.445 588 L N -0.806 120.453 121.223 0.061 0.000 2.217 588 L HA 0.155 4.495 4.340 0.001 0.000 0.211 588 L C 2.048 178.935 176.870 0.028 0.000 1.107 588 L CA 1.774 56.636 54.840 0.038 0.000 0.783 588 L CB -0.344 41.736 42.059 0.035 0.000 0.919 588 L HN 0.278 nan 8.230 nan 0.000 0.442 589 A N -1.665 121.173 122.820 0.030 0.000 2.507 589 A HA 0.229 4.549 4.320 0.001 0.000 0.270 589 A C 1.584 179.180 177.584 0.020 0.000 1.318 589 A CA 0.465 52.515 52.037 0.021 0.000 0.924 589 A CB -0.120 18.892 19.000 0.020 0.000 1.061 589 A HN 0.539 nan 8.150 nan 0.000 0.516 590 Q N -0.397 119.417 119.800 0.023 0.000 2.519 590 Q HA 0.144 4.484 4.340 0.001 0.000 0.248 590 Q C -0.781 175.230 176.000 0.019 0.000 0.804 590 Q CA 0.572 56.387 55.803 0.020 0.000 0.979 590 Q CB 0.883 29.634 28.738 0.023 0.000 1.282 590 Q HN 0.366 nan 8.270 nan 0.000 0.558 591 D N -0.634 119.779 120.400 0.022 0.000 2.350 591 D HA 0.373 5.013 4.640 0.001 0.000 0.238 591 D C 0.326 176.636 176.300 0.017 0.000 0.989 591 D CA -0.153 53.858 54.000 0.019 0.000 0.921 591 D CB 1.444 42.257 40.800 0.023 0.000 1.297 591 D HN 0.285 nan 8.370 nan 0.000 0.490 592 G N -0.574 108.233 108.800 0.012 0.000 2.776 592 G HA2 0.218 4.178 3.960 0.001 0.000 0.209 592 G HA3 0.218 4.178 3.960 0.001 0.000 0.209 592 G C 0.471 175.376 174.900 0.007 0.000 1.145 592 G CA 0.524 45.629 45.100 0.009 0.000 0.791 592 G HN 0.319 nan 8.290 nan 0.000 0.530 593 V N -2.869 117.051 119.914 0.010 0.000 3.182 593 V HA 0.686 4.806 4.120 0.001 0.000 0.308 593 V C -0.849 175.251 176.094 0.011 0.000 1.240 593 V CA -1.710 60.593 62.300 0.005 0.000 1.063 593 V CB 2.133 33.958 31.823 0.003 0.000 1.076 593 V HN -0.071 nan 8.190 nan 0.000 0.446 594 I N 1.960 122.526 120.570 -0.006 0.000 2.389 594 I HA 0.450 4.620 4.170 0.001 0.000 0.288 594 I C -0.538 175.573 176.117 -0.009 0.000 0.999 594 I CA -0.247 61.048 61.300 -0.008 0.000 1.129 594 I CB 1.770 39.724 38.000 -0.076 0.000 1.288 594 I HN 0.735 nan 8.210 nan 0.000 0.444 595 N N 6.108 124.826 118.700 0.031 0.000 3.091 595 N HA 0.037 4.778 4.740 0.001 0.000 0.255 595 N C 1.001 176.551 175.510 0.066 0.000 1.204 595 N CA 0.019 53.091 53.050 0.036 0.000 0.990 595 N CB 0.470 38.983 38.487 0.043 0.000 1.260 595 N HN 0.562 nan 8.380 nan 0.000 0.502 596 E N 1.743 121.960 120.200 0.029 0.000 2.070 596 E HA -0.261 4.089 4.350 0.001 0.000 0.197 596 E C 0.906 177.593 176.600 0.145 0.000 1.004 596 E CA 1.334 57.779 56.400 0.074 0.000 0.805 596 E CB 0.170 29.842 29.700 -0.047 0.000 0.744 596 E HN 0.726 nan 8.360 nan 0.000 0.451 597 E N -0.242 120.010 120.200 0.087 0.000 2.065 597 E HA -0.238 4.112 4.350 0.001 0.000 0.201 597 E C 1.988 178.649 176.600 0.102 0.000 1.016 597 E CA 1.559 58.011 56.400 0.087 0.000 0.818 597 E CB -0.195 29.535 29.700 0.050 0.000 0.749 597 E HN 0.335 nan 8.360 nan 0.000 0.453 598 A N 0.569 123.443 122.820 0.088 0.000 1.898 598 A HA -0.150 4.171 4.320 0.001 0.000 0.216 598 A C 2.075 179.722 177.584 0.104 0.000 1.181 598 A CA 0.943 53.028 52.037 0.080 0.000 0.620 598 A CB -0.446 18.590 19.000 0.061 0.000 0.819 598 A HN 0.259 nan 8.150 nan 0.000 0.442 599 L N 0.170 121.484 121.223 0.152 0.000 2.046 599 L HA -0.107 4.233 4.340 0.001 0.000 0.208 599 L C 2.741 179.712 176.870 0.168 0.000 1.077 599 L CA 2.245 57.186 54.840 0.168 0.000 0.747 599 L CB -1.508 40.721 42.059 0.283 0.000 0.896 599 L HN 0.364 nan 8.230 nan 0.000 0.432 600 S N -0.895 114.959 115.700 0.257 0.000 2.368 600 S HA -0.114 4.357 4.470 0.001 0.000 0.224 600 S C 2.161 176.881 174.600 0.199 0.000 1.029 600 S CA 0.989 59.381 58.200 0.319 0.000 0.988 600 S CB -0.243 63.199 63.200 0.403 0.000 0.838 600 S HN 0.198 nan 8.310 nan 0.000 0.462 601 V N 2.444 122.435 119.914 0.129 0.000 2.287 601 V HA -0.222 3.898 4.120 0.001 0.000 0.248 601 V C 3.030 179.162 176.094 0.062 0.000 1.053 601 V CA 2.246 64.593 62.300 0.079 0.000 1.027 601 V CB -1.450 30.406 31.823 0.055 0.000 0.646 601 V HN 0.794 nan 8.190 nan 0.000 0.447 602 T N -2.151 112.433 114.554 0.050 0.000 2.821 602 T HA -0.179 4.172 4.350 0.001 0.000 0.267 602 T C 1.646 176.335 174.700 -0.018 0.000 1.046 602 T CA 1.431 63.540 62.100 0.015 0.000 1.139 602 T CB -0.279 68.596 68.868 0.011 0.000 0.871 602 T HN 0.452 nan 8.240 nan 0.000 0.454 603 E N 0.853 121.039 120.200 -0.023 0.000 2.371 603 E HA 0.209 4.560 4.350 0.001 0.000 0.194 603 E C 2.204 178.760 176.600 -0.073 0.000 1.012 603 E CA 0.148 56.463 56.400 -0.142 0.000 0.860 603 E CB -0.166 29.371 29.700 -0.271 0.000 0.811 603 E HN 0.535 nan 8.360 nan 0.000 0.502 604 L N 0.981 122.261 121.223 0.095 0.000 2.141 604 L HA -0.174 4.166 4.340 0.001 0.000 0.209 604 L C 1.664 178.620 176.870 0.143 0.000 1.094 604 L CA 0.962 55.916 54.840 0.190 0.000 0.763 604 L CB -0.153 41.997 42.059 0.151 0.000 0.908 604 L HN -0.030 nan 8.230 nan 0.000 0.437 605 D N -0.411 120.019 120.400 0.050 0.000 2.103 605 D HA -0.161 4.479 4.640 0.001 0.000 0.199 605 D C 2.155 178.442 176.300 -0.020 0.000 0.978 605 D CA 0.766 54.783 54.000 0.029 0.000 0.829 605 D CB -0.227 40.579 40.800 0.010 0.000 0.981 605 D HN 0.099 nan 8.370 nan 0.000 0.464 606 R N 0.742 121.196 120.500 -0.076 0.000 2.139 606 R HA -0.110 4.230 4.340 0.001 0.000 0.243 606 R C 1.533 177.729 176.300 -0.172 0.000 1.145 606 R CA 1.019 57.045 56.100 -0.123 0.000 0.976 606 R CB -0.050 30.149 30.300 -0.167 0.000 0.866 606 R HN 0.096 nan 8.270 nan 0.000 0.449 607 V N -0.837 118.932 119.914 -0.242 0.000 2.949 607 V HA -0.025 4.095 4.120 0.001 0.000 0.245 607 V C 0.721 176.512 176.094 -0.507 0.000 1.086 607 V CA 0.997 63.048 62.300 -0.415 0.000 1.097 607 V CB 0.030 31.504 31.823 -0.582 0.000 0.762 607 V HN 0.307 nan 8.190 nan 0.000 0.470 608 Y N -0.564 119.711 120.300 -0.042 0.000 2.432 608 Y HA 0.361 4.911 4.550 0.000 0.000 0.252 608 Y C 2.310 178.194 175.900 -0.027 0.000 1.097 608 Y CA 0.411 58.494 58.100 -0.028 0.000 1.250 608 Y CB -0.022 38.419 38.460 -0.032 0.000 1.245 608 Y HN 0.174 nan 8.280 nan 0.000 0.522 609 G N 0.461 109.317 108.800 0.094 0.000 2.475 609 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 609 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 609 G C 1.879 176.799 174.900 0.032 0.000 1.125 609 G CA 1.152 46.282 45.100 0.050 0.000 0.755 609 G HN 0.494 nan 8.290 nan 0.000 0.565 610 G N -0.001 108.809 108.800 0.018 0.000 2.534 610 G HA2 0.079 4.039 3.960 0.001 0.000 0.217 610 G HA3 0.079 4.039 3.960 0.001 0.000 0.217 610 G C 1.532 176.446 174.900 0.024 0.000 1.128 610 G CA 0.219 45.325 45.100 0.010 0.000 0.784 610 G HN 0.440 nan 8.290 nan 0.000 0.542 611 L N -0.122 121.131 121.223 0.051 0.000 2.590 611 L HA 0.112 4.453 4.340 0.001 0.000 0.227 611 L C 2.639 179.544 176.870 0.057 0.000 1.099 611 L CA 0.351 55.228 54.840 0.061 0.000 0.872 611 L CB 0.143 42.262 42.059 0.099 0.000 1.088 611 L HN 0.080 nan 8.230 nan 0.000 0.479 612 T N -0.831 113.759 114.554 0.060 0.000 2.857 612 T HA -0.120 4.230 4.350 0.001 0.000 0.266 612 T C 1.910 176.621 174.700 0.018 0.000 1.048 612 T CA 1.742 63.863 62.100 0.035 0.000 1.139 612 T CB -0.011 68.879 68.868 0.035 0.000 0.874 612 T HN 0.227 nan 8.240 nan 0.000 0.455 613 T N 2.079 116.644 114.554 0.018 0.000 2.737 613 T HA -0.031 4.319 4.350 0.001 0.000 0.265 613 T C 1.962 176.668 174.700 0.010 0.000 1.038 613 T CA 0.930 63.036 62.100 0.011 0.000 1.144 613 T CB -0.177 68.697 68.868 0.009 0.000 0.866 613 T HN 0.388 nan 8.240 nan 0.000 0.434 614 K N 0.647 121.055 120.400 0.013 0.000 2.218 614 K HA -0.071 4.250 4.320 0.001 0.000 0.205 614 K C 2.135 178.741 176.600 0.009 0.000 1.046 614 K CA 0.793 57.087 56.287 0.011 0.000 0.933 614 K CB -0.290 32.219 32.500 0.015 0.000 0.728 614 K HN 0.189 nan 8.250 nan 0.000 0.454 615 V N 1.159 121.078 119.914 0.010 0.000 2.302 615 V HA -0.206 3.914 4.120 0.001 0.000 0.243 615 V C 2.116 178.210 176.094 0.000 0.000 1.036 615 V CA 1.498 63.800 62.300 0.004 0.000 1.020 615 V CB -0.359 31.464 31.823 0.000 0.000 0.657 615 V HN 0.308 nan 8.190 nan 0.000 0.453 616 Q N -0.242 119.558 119.800 0.000 0.000 2.170 616 Q HA -0.201 4.139 4.340 0.001 0.000 0.203 616 Q C 1.978 177.979 176.000 0.000 0.000 0.976 616 Q CA 1.432 57.235 55.803 -0.001 0.000 0.858 616 Q CB -0.083 28.654 28.738 -0.001 0.000 0.907 616 Q HN 0.670 nan 8.270 nan 0.000 0.433 617 E N -0.514 119.688 120.200 0.002 0.000 2.489 617 E HA -0.004 4.346 4.350 0.001 0.000 0.193 617 E C 1.500 178.101 176.600 0.002 0.000 1.057 617 E CA 0.054 56.455 56.400 0.002 0.000 0.866 617 E CB 0.298 30.000 29.700 0.003 0.000 0.916 617 E HN 0.080 nan 8.360 nan 0.000 0.500 618 S N 0.231 115.932 115.700 0.002 0.000 2.441 618 S HA 0.078 4.548 4.470 0.001 0.000 0.224 618 S C 1.821 176.421 174.600 -0.000 0.000 1.043 618 S CA 0.022 58.223 58.200 0.001 0.000 0.948 618 S CB 0.202 63.403 63.200 0.002 0.000 0.810 618 S HN 0.118 nan 8.310 nan 0.000 0.504 619 L N 0.986 122.208 121.223 -0.001 0.000 1.950 619 L HA 0.063 4.404 4.340 0.001 0.000 0.210 619 L C 2.030 178.899 176.870 -0.002 0.000 1.079 619 L CA 1.276 56.115 54.840 -0.003 0.000 0.754 619 L CB -0.494 41.563 42.059 -0.005 0.000 0.889 619 L HN 0.147 nan 8.230 nan 0.000 0.433 620 K N -0.003 120.396 120.400 -0.001 0.000 2.665 620 K HA -0.147 4.173 4.320 0.001 0.000 0.196 620 K C 1.590 178.190 176.600 0.000 0.000 1.021 620 K CA 0.445 56.731 56.287 -0.001 0.000 1.066 620 K CB 0.067 32.566 32.500 -0.001 0.000 0.849 620 K HN 0.147 nan 8.250 nan 0.000 0.500 621 K N -0.003 120.398 120.400 0.000 0.000 2.262 621 K HA -0.024 4.296 4.320 0.001 0.000 0.200 621 K C 1.920 178.521 176.600 0.000 0.000 1.058 621 K CA 0.223 56.510 56.287 0.001 0.000 0.974 621 K CB 0.222 32.723 32.500 0.001 0.000 0.910 621 K HN -0.001 nan 8.250 nan 0.000 0.484 622 Q N 1.007 120.807 119.800 -0.000 0.000 2.234 622 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 622 Q C 1.310 177.310 176.000 0.000 0.000 0.980 622 Q CA 1.652 57.455 55.803 -0.000 0.000 0.869 622 Q CB 0.107 28.845 28.738 -0.000 0.000 0.912 622 Q HN 0.412 nan 8.270 nan 0.000 0.436 623 E N -0.743 119.458 120.200 0.001 0.000 2.058 623 E HA -0.188 4.163 4.350 0.001 0.000 0.194 623 E C 1.901 178.503 176.600 0.003 0.000 0.997 623 E CA 1.039 57.440 56.400 0.002 0.000 0.801 623 E CB -0.281 29.420 29.700 0.001 0.000 0.746 623 E HN 0.573 nan 8.360 nan 0.000 0.450 624 G N 1.265 110.067 108.800 0.003 0.000 2.421 624 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 624 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 624 G C 1.585 176.488 174.900 0.003 0.000 1.171 624 G CA 0.516 45.618 45.100 0.003 0.000 0.775 624 G HN 0.096 nan 8.290 nan 0.000 0.543 625 L N -0.137 121.086 121.223 0.001 0.000 2.191 625 L HA 0.025 4.365 4.340 0.001 0.000 0.212 625 L C 2.785 179.655 176.870 -0.000 0.000 1.103 625 L CA 0.313 55.152 54.840 -0.001 0.000 0.769 625 L CB -0.198 41.860 42.059 -0.003 0.000 0.908 625 L HN 0.214 nan 8.230 nan 0.000 0.438 626 L N -0.788 120.436 121.223 0.002 0.000 2.022 626 L HA -0.154 4.187 4.340 0.001 0.000 0.204 626 L C 2.429 179.305 176.870 0.009 0.000 1.076 626 L CA 1.259 56.101 54.840 0.004 0.000 0.749 626 L CB -0.373 41.689 42.059 0.005 0.000 0.903 626 L HN 0.020 nan 8.230 nan 0.000 0.439 627 K N 0.061 120.467 120.400 0.010 0.000 2.280 627 K HA -0.068 4.252 4.320 0.001 0.000 0.202 627 K C 0.841 177.451 176.600 0.017 0.000 1.047 627 K CA 0.710 57.005 56.287 0.014 0.000 0.942 627 K CB -0.067 32.439 32.500 0.011 0.000 0.739 627 K HN 0.226 nan 8.250 nan 0.000 0.457 628 N N 0.357 119.066 118.700 0.014 0.000 2.346 628 N HA 0.123 4.863 4.740 0.001 0.000 0.225 628 N C 0.569 176.091 175.510 0.019 0.000 1.144 628 N CA 0.521 53.581 53.050 0.016 0.000 0.837 628 N CB 0.461 38.955 38.487 0.012 0.000 1.069 628 N HN 0.231 nan 8.380 nan 0.000 0.487 629 I N -0.858 119.727 120.570 0.024 0.000 4.399 629 I HA -0.038 4.132 4.170 0.001 0.000 0.301 629 I C 1.890 178.046 176.117 0.065 0.000 1.198 629 I CA -0.013 61.305 61.300 0.031 0.000 1.315 629 I CB 0.358 38.360 38.000 0.003 0.000 1.452 629 I HN -0.070 nan 8.210 nan 0.000 0.457 630 Q N 0.872 120.706 119.800 0.057 0.000 2.118 630 Q HA -0.251 4.090 4.340 0.001 0.000 0.211 630 Q C 2.259 178.300 176.000 0.069 0.000 0.998 630 Q CA 2.349 58.194 55.803 0.069 0.000 0.872 630 Q CB -0.150 28.614 28.738 0.044 0.000 0.925 630 Q HN 0.370 nan 8.270 nan 0.000 0.414 631 V N -0.421 119.524 119.914 0.052 0.000 2.270 631 V HA -0.240 3.881 4.120 0.001 0.000 0.245 631 V C 2.263 178.397 176.094 0.066 0.000 1.043 631 V CA 1.929 64.257 62.300 0.046 0.000 1.014 631 V CB -0.678 31.166 31.823 0.034 0.000 0.645 631 V HN 0.303 nan 8.190 nan 0.000 0.447 632 S N -1.089 114.657 115.700 0.076 0.000 2.368 632 S HA -0.267 4.204 4.470 0.001 0.000 0.225 632 S C 2.100 176.799 174.600 0.164 0.000 1.030 632 S CA 1.859 60.116 58.200 0.095 0.000 0.999 632 S CB -0.433 62.804 63.200 0.063 0.000 0.844 632 S HN 0.805 nan 8.310 nan 0.000 0.459 633 H N 0.993 120.086 119.070 0.038 0.000 2.457 633 H HA 0.142 4.698 4.556 0.000 0.000 0.294 633 H C 2.119 177.537 175.328 0.151 0.000 1.064 633 H CA 1.696 57.780 56.048 0.059 0.000 1.330 633 H CB -0.202 29.558 29.762 -0.004 0.000 1.395 633 H HN 0.456 nan 8.280 nan 0.000 0.541 634 Q N -0.049 119.762 119.800 0.019 0.000 2.137 634 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 634 Q C 1.369 177.385 176.000 0.026 0.000 0.960 634 Q CA 0.963 56.743 55.803 -0.039 0.000 0.847 634 Q CB 0.239 28.963 28.738 -0.022 0.000 0.915 634 Q HN 0.612 nan 8.270 nan 0.000 0.448 635 E N -0.383 119.862 120.200 0.076 0.000 2.505 635 E HA -0.110 4.240 4.350 0.001 0.000 0.197 635 E C 0.611 177.299 176.600 0.146 0.000 1.111 635 E CA 0.097 56.546 56.400 0.081 0.000 0.887 635 E CB 0.113 29.858 29.700 0.075 0.000 0.913 635 E HN 0.249 nan 8.360 nan 0.000 0.517 636 F N -0.244 119.709 119.950 0.004 0.000 2.680 636 F HA 0.097 4.624 4.527 0.001 0.000 0.290 636 F C 1.058 176.857 175.800 -0.001 0.000 1.114 636 F CA 0.263 58.282 58.000 0.032 0.000 1.333 636 F CB 0.848 39.922 39.000 0.124 0.000 1.091 636 F HN -0.136 nan 8.300 nan 0.000 0.606 637 S N 0.125 115.796 115.700 -0.048 0.000 2.592 637 S HA 0.378 4.849 4.470 0.001 0.000 0.243 637 S C -0.096 174.444 174.600 -0.099 0.000 1.160 637 S CA -0.737 57.380 58.200 -0.138 0.000 1.145 637 S CB -0.112 63.047 63.200 -0.068 0.000 0.909 637 S HN 0.092 nan 8.310 nan 0.000 0.487 641 Q N 1.215 120.985 119.800 -0.049 0.000 1.806 641 Q HA -0.061 4.279 4.340 0.001 0.000 0.277 641 Q C -0.036 175.950 176.000 -0.024 0.000 0.993 641 Q CA 1.909 57.688 55.803 -0.040 0.000 0.888 641 Q CB 0.204 28.927 28.738 -0.026 0.000 0.941 641 Q HN 0.649 nan 8.270 nan 0.000 0.420 642 S N 0.024 115.717 115.700 -0.012 0.000 2.653 642 S HA 0.208 4.678 4.470 0.001 0.000 0.268 642 S C -0.955 173.644 174.600 -0.002 0.000 1.153 642 S CA -0.940 57.255 58.200 -0.007 0.000 1.036 642 S CB 0.357 63.554 63.200 -0.006 0.000 1.103 642 S HN 0.540 nan 8.310 nan 0.000 0.466 643 N N 2.660 121.358 118.700 -0.003 0.000 3.243 643 N HA 0.110 4.850 4.740 0.001 0.000 0.310 643 N C 0.102 175.613 175.510 0.001 0.000 1.313 643 N CA -0.193 52.857 53.050 -0.000 0.000 1.204 643 N CB -0.085 38.400 38.487 -0.003 0.000 1.483 643 N HN 0.708 nan 8.380 nan 0.000 0.553 644 N N 0.936 119.638 118.700 0.003 0.000 2.731 644 N HA -0.078 4.663 4.740 0.001 0.000 0.362 644 N C 0.450 175.963 175.510 0.004 0.000 0.685 644 N CA 0.205 53.257 53.050 0.003 0.000 1.685 644 N CB 0.021 38.508 38.487 0.000 0.000 1.054 644 N HN 0.044 nan 8.380 nan 0.000 1.731 645 E N 0.739 120.941 120.200 0.004 0.000 2.072 645 E HA 0.240 4.590 4.350 0.001 0.000 0.190 645 E C 1.611 178.217 176.600 0.010 0.000 0.982 645 E CA 1.360 57.764 56.400 0.006 0.000 0.803 645 E CB -0.250 29.453 29.700 0.004 0.000 0.755 645 E HN 0.474 nan 8.360 nan 0.000 0.453 646 A N 0.729 123.556 122.820 0.011 0.000 2.119 646 A HA -0.138 4.182 4.320 0.001 0.000 0.217 646 A C 1.709 179.307 177.584 0.023 0.000 1.153 646 A CA 1.289 53.337 52.037 0.019 0.000 0.692 646 A CB -0.702 18.309 19.000 0.020 0.000 0.799 646 A HN 0.200 nan 8.150 nan 0.000 0.458 647 N N 0.069 118.779 118.700 0.017 0.000 2.043 647 N HA -0.164 4.576 4.740 0.001 0.000 0.193 647 N C 1.530 177.050 175.510 0.017 0.000 1.037 647 N CA 1.796 54.856 53.050 0.017 0.000 0.851 647 N CB -0.387 38.107 38.487 0.011 0.000 1.027 647 N HN 0.480 nan 8.380 nan 0.000 0.422 648 L N 0.108 121.338 121.223 0.013 0.000 2.042 648 L HA -0.169 4.171 4.340 0.001 0.000 0.210 648 L C 2.434 179.312 176.870 0.014 0.000 1.076 648 L CA 1.127 55.974 54.840 0.011 0.000 0.749 648 L CB -0.318 41.745 42.059 0.008 0.000 0.893 648 L HN 0.117 nan 8.230 nan 0.000 0.432 649 R N -0.309 120.202 120.500 0.018 0.000 2.115 649 R HA -0.109 4.232 4.340 0.001 0.000 0.230 649 R C 2.189 178.507 176.300 0.030 0.000 1.111 649 R CA 0.975 57.088 56.100 0.022 0.000 0.976 649 R CB -0.060 30.256 30.300 0.026 0.000 0.870 649 R HN 0.250 nan 8.270 nan 0.000 0.445 650 E N 0.461 120.682 120.200 0.035 0.000 2.023 650 E HA -0.077 4.274 4.350 0.001 0.000 0.195 650 E C 1.679 178.299 176.600 0.035 0.000 0.964 650 E CA 0.928 57.355 56.400 0.046 0.000 0.845 650 E CB -0.265 29.469 29.700 0.057 0.000 0.813 650 E HN 0.176 nan 8.360 nan 0.000 0.476 651 E N 0.757 120.974 120.200 0.029 0.000 2.197 651 E HA -0.194 4.157 4.350 0.001 0.000 0.205 651 E C 2.257 178.865 176.600 0.013 0.000 1.029 651 E CA 1.061 57.473 56.400 0.021 0.000 0.828 651 E CB -0.678 29.030 29.700 0.014 0.000 0.737 651 E HN 0.101 nan 8.360 nan 0.000 0.464 652 V N 1.624 121.545 119.914 0.012 0.000 2.237 652 V HA -0.253 3.867 4.120 0.001 0.000 0.245 652 V C 2.607 178.706 176.094 0.008 0.000 1.046 652 V CA 1.750 64.054 62.300 0.007 0.000 1.007 652 V CB -0.624 31.203 31.823 0.006 0.000 0.638 652 V HN 0.191 nan 8.190 nan 0.000 0.445 653 L N -0.533 120.696 121.223 0.010 0.000 2.127 653 L HA -0.236 4.104 4.340 0.001 0.000 0.211 653 L C 2.552 179.427 176.870 0.008 0.000 1.089 653 L CA 1.693 56.536 54.840 0.006 0.000 0.757 653 L CB -0.719 41.343 42.059 0.005 0.000 0.899 653 L HN 0.316 nan 8.230 nan 0.000 0.434 654 K N -0.133 120.275 120.400 0.014 0.000 2.097 654 K HA -0.090 4.230 4.320 0.001 0.000 0.205 654 K C 1.585 178.195 176.600 0.017 0.000 1.050 654 K CA 1.004 57.301 56.287 0.017 0.000 0.938 654 K CB -0.120 32.395 32.500 0.025 0.000 0.718 654 K HN 0.310 nan 8.250 nan 0.000 0.442 655 N N 0.694 119.400 118.700 0.009 0.000 2.461 655 N HA 0.002 4.742 4.740 0.001 0.000 0.188 655 N C 1.380 176.898 175.510 0.014 0.000 1.134 655 N CA 0.543 53.592 53.050 -0.002 0.000 0.878 655 N CB 0.328 38.804 38.487 -0.019 0.000 0.972 655 N HN 0.184 nan 8.380 nan 0.000 0.456 656 L N -0.153 121.086 121.223 0.026 0.000 2.269 656 L HA 0.169 4.509 4.340 0.001 0.000 0.200 656 L C 2.289 179.208 176.870 0.081 0.000 1.069 656 L CA 0.370 55.235 54.840 0.041 0.000 0.804 656 L CB -0.280 41.791 42.059 0.019 0.000 0.987 656 L HN -0.013 nan 8.230 nan 0.000 0.468 657 A N -0.400 122.460 122.820 0.067 0.000 1.972 657 A HA -0.175 4.145 4.320 0.001 0.000 0.219 657 A C 2.255 179.939 177.584 0.167 0.000 1.169 657 A CA 2.214 54.313 52.037 0.103 0.000 0.635 657 A CB -0.818 18.210 19.000 0.048 0.000 0.810 657 A HN 0.372 nan 8.150 nan 0.000 0.446 658 T N 0.164 114.795 114.554 0.128 0.000 2.867 658 T HA 0.027 4.377 4.350 0.001 0.000 0.268 658 T C 2.165 176.999 174.700 0.224 0.000 1.057 658 T CA 1.305 63.499 62.100 0.156 0.000 1.136 658 T CB -0.329 68.610 68.868 0.118 0.000 0.874 658 T HN 0.587 nan 8.240 nan 0.000 0.466 659 A N 0.213 123.153 122.820 0.199 0.000 1.969 659 A HA -0.063 4.257 4.320 0.001 0.000 0.218 659 A C 2.039 179.778 177.584 0.259 0.000 1.169 659 A CA 1.250 53.428 52.037 0.235 0.000 0.635 659 A CB -0.790 18.300 19.000 0.149 0.000 0.810 659 A HN 0.593 nan 8.150 nan 0.000 0.445 660 Y N 0.820 121.192 120.300 0.120 0.000 2.130 660 Y HA -0.150 4.401 4.550 0.000 0.000 0.287 660 Y C 2.016 178.026 175.900 0.183 0.000 1.124 660 Y CA 1.859 60.037 58.100 0.130 0.000 1.118 660 Y CB -0.180 38.322 38.460 0.069 0.000 0.994 660 Y HN 0.309 nan 8.280 nan 0.000 0.497 661 D N 0.074 120.607 120.400 0.222 0.000 2.116 661 D HA -0.231 4.409 4.640 0.001 0.000 0.193 661 D C 1.724 178.040 176.300 0.026 0.000 0.998 661 D CA 1.650 55.713 54.000 0.105 0.000 0.836 661 D CB -0.487 40.396 40.800 0.138 0.000 0.951 661 D HN 0.542 nan 8.370 nan 0.000 0.449 662 N N -0.345 118.402 118.700 0.080 0.000 2.188 662 N HA -0.130 4.610 4.740 0.001 0.000 0.184 662 N C 1.850 177.352 175.510 -0.013 0.000 1.018 662 N CA 0.292 53.346 53.050 0.007 0.000 0.858 662 N CB -0.155 38.316 38.487 -0.026 0.000 0.989 662 N HN 0.138 nan 8.380 nan 0.000 0.426 663 F N 2.502 122.401 119.950 -0.085 0.000 2.095 663 F HA -0.187 4.340 4.527 0.001 0.000 0.298 663 F C 2.187 177.887 175.800 -0.166 0.000 1.104 663 F CA 1.036 58.969 58.000 -0.112 0.000 1.232 663 F CB -0.520 38.406 39.000 -0.122 0.000 0.987 663 F HN -0.273 nan 8.300 nan 0.000 0.475 664 V N 1.040 120.795 119.914 -0.265 0.000 2.231 664 V HA -0.324 3.796 4.120 0.001 0.000 0.248 664 V C 2.404 178.305 176.094 -0.320 0.000 1.054 664 V CA 2.402 64.498 62.300 -0.340 0.000 1.015 664 V CB -0.776 30.908 31.823 -0.232 0.000 0.638 664 V HN 0.341 nan 8.190 nan 0.000 0.444 665 E N -0.365 119.709 120.200 -0.210 0.000 2.333 665 E HA -0.138 4.213 4.350 0.001 0.000 0.198 665 E C 2.069 178.549 176.600 -0.201 0.000 1.007 665 E CA 0.827 57.127 56.400 -0.166 0.000 0.845 665 E CB -0.179 29.455 29.700 -0.109 0.000 0.766 665 E HN 0.540 nan 8.360 nan 0.000 0.507 666 L N -0.061 120.996 121.223 -0.277 0.000 2.162 666 L HA -0.056 4.284 4.340 0.001 0.000 0.205 666 L C 2.459 179.136 176.870 -0.321 0.000 1.086 666 L CA 0.277 54.956 54.840 -0.268 0.000 0.778 666 L CB -0.122 41.797 42.059 -0.235 0.000 0.928 666 L HN 0.000 nan 8.230 nan 0.000 0.446 667 V N -0.173 119.454 119.914 -0.478 0.000 2.358 667 V HA -0.255 3.865 4.120 0.001 0.000 0.246 667 V C 2.539 178.502 176.094 -0.217 0.000 1.047 667 V CA 1.835 63.913 62.300 -0.370 0.000 1.035 667 V CB -0.048 31.515 31.823 -0.434 0.000 0.658 667 V HN 0.429 nan 8.190 nan 0.000 0.452 668 A N -0.018 122.682 122.820 -0.200 0.000 1.834 668 A HA -0.315 4.005 4.320 0.001 0.000 0.216 668 A C 1.967 179.484 177.584 -0.111 0.000 1.203 668 A CA 2.463 54.422 52.037 -0.131 0.000 0.621 668 A CB -1.343 17.586 19.000 -0.119 0.000 0.841 668 A HN 0.675 nan 8.150 nan 0.000 0.446 669 N N -0.838 117.791 118.700 -0.119 0.000 2.106 669 N HA -0.244 4.496 4.740 0.001 0.000 0.200 669 N C 1.464 176.926 175.510 -0.080 0.000 1.014 669 N CA 2.176 55.165 53.050 -0.101 0.000 0.891 669 N CB -0.347 38.080 38.487 -0.100 0.000 1.069 669 N HN 0.339 nan 8.380 nan 0.000 0.490 670 L N 1.205 122.374 121.223 -0.089 0.000 1.921 670 L HA -0.154 4.186 4.340 0.001 0.000 0.219 670 L C 2.070 178.921 176.870 -0.031 0.000 1.081 670 L CA 1.721 56.526 54.840 -0.058 0.000 0.771 670 L CB -0.895 41.107 42.059 -0.094 0.000 0.888 670 L HN 0.123 nan 8.230 nan 0.000 0.433 671 K N -0.670 119.699 120.400 -0.051 0.000 2.137 671 K HA -0.315 4.006 4.320 0.001 0.000 0.216 671 K C 2.079 178.677 176.600 -0.002 0.000 1.052 671 K CA 2.311 58.582 56.287 -0.028 0.000 0.939 671 K CB -0.272 32.201 32.500 -0.045 0.000 0.724 671 K HN 0.423 nan 8.250 nan 0.000 0.465 672 E N -0.906 119.283 120.200 -0.018 0.000 2.112 672 E HA -0.074 4.276 4.350 0.001 0.000 0.190 672 E C 2.144 178.756 176.600 0.021 0.000 0.979 672 E CA 0.635 57.031 56.400 -0.006 0.000 0.814 672 E CB 0.002 29.676 29.700 -0.042 0.000 0.762 672 E HN 0.470 nan 8.360 nan 0.000 0.460 673 G N 0.713 109.512 108.800 -0.001 0.000 2.442 673 G HA2 -0.285 3.675 3.960 0.001 0.000 0.219 673 G HA3 -0.285 3.675 3.960 0.001 0.000 0.219 673 G C 1.574 176.590 174.900 0.193 0.000 1.141 673 G CA 1.440 46.553 45.100 0.023 0.000 0.763 673 G HN 0.202 nan 8.290 nan 0.000 0.554 674 T N 0.592 115.258 114.554 0.187 0.000 2.588 674 T HA -0.112 4.239 4.350 0.001 0.000 0.261 674 T C 2.154 176.952 174.700 0.163 0.000 1.069 674 T CA 1.526 63.749 62.100 0.205 0.000 1.172 674 T CB -0.336 68.593 68.868 0.102 0.000 0.863 674 T HN 0.400 nan 8.240 nan 0.000 0.408 675 K N 0.237 120.697 120.400 0.101 0.000 2.066 675 K HA -0.283 4.037 4.320 0.001 0.000 0.221 675 K C 2.046 178.702 176.600 0.094 0.000 1.056 675 K CA 2.244 58.578 56.287 0.077 0.000 0.950 675 K CB -0.591 31.944 32.500 0.059 0.000 0.726 675 K HN 0.257 nan 8.250 nan 0.000 0.456 676 F N 0.873 120.791 119.950 -0.052 0.000 2.024 676 F HA -0.333 4.195 4.527 0.001 0.000 0.296 676 F C 2.022 177.786 175.800 -0.061 0.000 1.137 676 F CA 2.121 60.056 58.000 -0.108 0.000 1.200 676 F CB -1.116 37.737 39.000 -0.246 0.000 0.954 676 F HN 0.175 nan 8.300 nan 0.000 0.497 677 Y N 1.305 121.480 120.300 -0.208 0.000 2.228 677 Y HA -0.289 4.261 4.550 0.001 0.000 0.285 677 Y C 2.441 178.173 175.900 -0.281 0.000 1.178 677 Y CA 2.100 59.996 58.100 -0.338 0.000 1.202 677 Y CB -1.198 37.219 38.460 -0.070 0.000 0.974 677 Y HN 0.339 nan 8.280 nan 0.000 0.527 678 N N -0.593 118.101 118.700 -0.009 0.000 2.416 678 N HA -0.091 4.649 4.740 0.001 0.000 0.177 678 N C 1.440 176.906 175.510 -0.073 0.000 1.036 678 N CA 0.683 53.715 53.050 -0.030 0.000 0.901 678 N CB -0.034 38.454 38.487 0.001 0.000 0.976 678 N HN 0.521 nan 8.380 nan 0.000 0.444 679 E N 0.898 121.027 120.200 -0.118 0.000 2.122 679 E HA -0.028 4.322 4.350 0.001 0.000 0.190 679 E C 1.884 178.386 176.600 -0.163 0.000 0.977 679 E CA 0.176 56.513 56.400 -0.105 0.000 0.820 679 E CB 0.099 29.763 29.700 -0.060 0.000 0.770 679 E HN 0.072 nan 8.360 nan 0.000 0.462 680 L N 0.777 121.796 121.223 -0.340 0.000 2.127 680 L HA -0.177 4.163 4.340 0.001 0.000 0.211 680 L C 2.086 178.844 176.870 -0.186 0.000 1.089 680 L CA 1.645 56.285 54.840 -0.334 0.000 0.757 680 L CB -0.372 41.340 42.059 -0.577 0.000 0.899 680 L HN 0.067 nan 8.230 nan 0.000 0.434 681 T N -1.104 113.362 114.554 -0.147 0.000 2.698 681 T HA -0.159 4.191 4.350 0.001 0.000 0.260 681 T C 1.709 176.359 174.700 -0.082 0.000 1.044 681 T CA 1.290 63.328 62.100 -0.104 0.000 1.149 681 T CB -0.181 68.641 68.868 -0.075 0.000 0.864 681 T HN 0.254 nan 8.240 nan 0.000 0.419 682 E N 0.895 121.057 120.200 -0.063 0.000 2.187 682 E HA -0.107 4.243 4.350 0.001 0.000 0.199 682 E C 1.869 178.453 176.600 -0.027 0.000 1.004 682 E CA 0.972 57.349 56.400 -0.038 0.000 0.813 682 E CB -0.528 29.157 29.700 -0.026 0.000 0.736 682 E HN 0.543 nan 8.360 nan 0.000 0.468 683 I N -0.464 120.083 120.570 -0.037 0.000 2.133 683 I HA -0.277 3.894 4.170 0.001 0.000 0.238 683 I C 2.265 178.351 176.117 -0.050 0.000 1.074 683 I CA 0.842 62.143 61.300 0.000 0.000 1.342 683 I CB -0.298 37.737 38.000 0.058 0.000 1.053 683 I HN 0.115 nan 8.210 nan 0.000 0.404 684 L N 0.035 121.142 121.223 -0.193 0.000 2.013 684 L HA -0.255 4.085 4.340 0.001 0.000 0.212 684 L C 2.662 179.495 176.870 -0.062 0.000 1.073 684 L CA 1.226 55.904 54.840 -0.270 0.000 0.753 684 L CB -0.798 41.061 42.059 -0.334 0.000 0.890 684 L HN 0.115 nan 8.230 nan 0.000 0.432 685 V N -0.194 119.688 119.914 -0.053 0.000 2.278 685 V HA -0.374 3.746 4.120 0.001 0.000 0.251 685 V C 2.709 178.799 176.094 -0.008 0.000 1.062 685 V CA 1.988 64.269 62.300 -0.031 0.000 1.038 685 V CB -0.611 31.192 31.823 -0.033 0.000 0.646 685 V HN 0.421 nan 8.190 nan 0.000 0.447 686 R N -1.521 118.990 120.500 0.017 0.000 2.117 686 R HA -0.225 4.116 4.340 0.001 0.000 0.243 686 R C 2.191 178.539 176.300 0.080 0.000 1.143 686 R CA 2.186 58.313 56.100 0.045 0.000 0.968 686 R CB -0.414 29.930 30.300 0.073 0.000 0.863 686 R HN 0.562 nan 8.270 nan 0.000 0.444 687 F N 1.511 121.429 119.950 -0.055 0.000 2.146 687 F HA -0.191 4.336 4.527 0.001 0.000 0.298 687 F C 2.478 178.247 175.800 -0.053 0.000 1.096 687 F CA 1.469 59.447 58.000 -0.035 0.000 1.275 687 F CB -0.320 38.592 39.000 -0.146 0.000 1.008 687 F HN 0.006 nan 8.300 nan 0.000 0.480 688 Q N 0.390 120.145 119.800 -0.073 0.000 1.948 688 Q HA -0.262 4.078 4.340 0.001 0.000 0.205 688 Q C 2.020 177.910 176.000 -0.184 0.000 0.992 688 Q CA 2.000 57.707 55.803 -0.159 0.000 0.849 688 Q CB -0.439 28.256 28.738 -0.072 0.000 0.918 688 Q HN 0.379 nan 8.270 nan 0.000 0.421 689 N N 0.985 119.619 118.700 -0.111 0.000 2.139 689 N HA -0.261 4.479 4.740 0.001 0.000 0.199 689 N C 1.545 176.983 175.510 -0.119 0.000 1.003 689 N CA 1.830 54.822 53.050 -0.097 0.000 0.892 689 N CB -0.456 37.994 38.487 -0.063 0.000 1.039 689 N HN 0.277 nan 8.380 nan 0.000 0.461 690 K N 0.400 120.711 120.400 -0.149 0.000 2.057 690 K HA -0.037 4.283 4.320 0.001 0.000 0.207 690 K C 2.068 178.550 176.600 -0.197 0.000 1.049 690 K CA 1.324 57.525 56.287 -0.143 0.000 0.931 690 K CB -0.234 32.190 32.500 -0.128 0.000 0.714 690 K HN 0.182 nan 8.250 nan 0.000 0.440 691 C N 0.735 119.829 119.300 -0.344 0.000 2.413 691 C HA -0.109 4.351 4.460 0.001 0.000 0.276 691 C C 3.114 177.981 174.990 -0.205 0.000 1.236 691 C CA 1.441 60.247 59.018 -0.353 0.000 1.735 691 C CB -0.940 26.525 27.740 -0.457 0.000 2.031 691 C HN 0.765 nan 8.230 nan 0.000 0.474 692 S N 0.725 116.335 115.700 -0.150 0.000 2.402 692 S HA -0.153 4.317 4.470 0.001 0.000 0.229 692 S C 1.287 175.888 174.600 0.000 0.000 1.021 692 S CA 1.840 60.001 58.200 -0.065 0.000 0.974 692 S CB -0.466 62.696 63.200 -0.063 0.000 0.800 692 S HN 0.545 nan 8.310 nan 0.000 0.484 693 D N 1.680 122.066 120.400 -0.023 0.000 2.084 693 D HA -0.002 4.638 4.640 0.001 0.000 0.196 693 D C 1.969 178.332 176.300 0.105 0.000 0.985 693 D CA 0.775 54.796 54.000 0.034 0.000 0.826 693 D CB -0.438 40.358 40.800 -0.006 0.000 0.978 693 D HN 0.290 nan 8.370 nan 0.000 0.456 694 I N 1.004 121.600 120.570 0.044 0.000 2.208 694 I HA -0.206 3.964 4.170 0.001 0.000 0.245 694 I C 2.310 178.497 176.117 0.117 0.000 1.097 694 I CA 0.813 62.163 61.300 0.082 0.000 1.363 694 I CB -0.580 37.450 38.000 0.050 0.000 1.051 694 I HN -0.132 nan 8.210 nan 0.000 0.413 695 V N 0.418 120.374 119.914 0.069 0.000 2.295 695 V HA -0.318 3.802 4.120 0.001 0.000 0.246 695 V C 2.348 178.522 176.094 0.133 0.000 1.049 695 V CA 1.907 64.262 62.300 0.092 0.000 1.024 695 V CB -0.806 31.037 31.823 0.034 0.000 0.648 695 V HN 0.328 nan 8.190 nan 0.000 0.447 696 F N 1.599 121.556 119.950 0.012 0.000 2.043 696 F HA -0.336 4.191 4.527 0.000 0.000 0.297 696 F C 2.344 178.163 175.800 0.031 0.000 1.118 696 F CA 1.974 59.984 58.000 0.018 0.000 1.202 696 F CB -0.778 38.224 39.000 0.003 0.000 0.965 696 F HN 0.105 nan 8.300 nan 0.000 0.482 697 A N 0.434 123.347 122.820 0.155 0.000 1.997 697 A HA -0.265 4.055 4.320 0.001 0.000 0.221 697 A C 2.259 179.825 177.584 -0.030 0.000 1.172 697 A CA 2.057 54.123 52.037 0.048 0.000 0.645 697 A CB -0.621 18.440 19.000 0.103 0.000 0.813 697 A HN 0.457 nan 8.150 nan 0.000 0.454 698 R N -0.507 120.000 120.500 0.012 0.000 2.127 698 R HA 0.026 4.366 4.340 0.001 0.000 0.217 698 R C 1.748 178.046 176.300 -0.002 0.000 1.074 698 R CA 1.026 57.145 56.100 0.031 0.000 0.991 698 R CB -0.402 29.968 30.300 0.116 0.000 0.895 698 R HN 0.513 nan 8.270 nan 0.000 0.450 699 K N 0.187 120.548 120.400 -0.066 0.000 2.044 699 K HA -0.027 4.293 4.320 0.001 0.000 0.204 699 K C 1.957 178.460 176.600 -0.161 0.000 1.049 699 K CA 1.238 57.478 56.287 -0.077 0.000 0.945 699 K CB -0.701 31.743 32.500 -0.093 0.000 0.724 699 K HN 0.040 nan 8.250 nan 0.000 0.440 700 T N 1.248 115.592 114.554 -0.350 0.000 3.025 700 T HA -0.130 4.220 4.350 0.001 0.000 0.270 700 T C 0.553 175.148 174.700 -0.175 0.000 1.126 700 T CA 0.347 62.233 62.100 -0.356 0.000 1.105 700 T CB -0.164 68.307 68.868 -0.662 0.000 0.884 700 T HN 0.250 nan 8.240 nan 0.000 0.522 701 E N 1.086 121.212 120.200 -0.123 0.000 2.414 701 E HA 0.269 4.619 4.350 0.001 0.000 0.263 701 E C 0.415 176.964 176.600 -0.085 0.000 1.000 701 E CA -0.499 55.849 56.400 -0.088 0.000 0.914 701 E CB 0.281 29.934 29.700 -0.079 0.000 0.948 701 E HN 0.186 nan 8.360 nan 0.000 0.444 702 R N 0.000 120.448 120.500 -0.087 0.000 2.786 702 R HA 0.000 4.340 4.340 0.001 0.000 0.208 702 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 702 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 702 R HN 0.000 nan 8.270 nan 0.000 0.535