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 2r71_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.976 175.900 0.127 0.000 1.272 342 Y CA 0.000 58.199 58.100 0.165 0.000 1.940 342 Y CB 0.000 38.564 38.460 0.173 0.000 1.050 343 T N -0.048 114.644 114.554 0.229 0.000 2.902 343 T HA 0.716 5.095 4.350 0.047 0.000 0.280 343 T C -0.073 174.884 174.700 0.428 0.000 0.992 343 T CA -1.081 61.095 62.100 0.128 0.000 1.015 343 T CB 1.219 70.057 68.868 -0.050 0.000 1.044 343 T HN 0.829 nan 8.240 nan 0.000 0.520 344 R N 0.130 120.778 120.500 0.246 0.000 2.637 344 R HA 0.588 4.957 4.340 0.047 0.000 0.269 344 R C -0.632 175.802 176.300 0.222 0.000 1.089 344 R CA -0.875 55.370 56.100 0.242 0.000 1.177 344 R CB 0.478 30.850 30.300 0.120 0.000 1.091 344 R HN 0.412 nan 8.270 nan 0.000 0.540 345 V N 2.075 122.082 119.914 0.155 0.000 2.394 345 V HA 0.168 4.317 4.120 0.047 0.000 0.282 345 V C -0.246 175.902 176.094 0.089 0.000 1.031 345 V CA -0.663 61.726 62.300 0.149 0.000 0.881 345 V CB 1.825 33.756 31.823 0.179 0.000 0.982 345 V HN 0.428 nan 8.190 nan 0.000 0.451 346 V N 5.300 125.263 119.914 0.083 0.000 2.353 346 V HA 0.223 4.371 4.120 0.047 0.000 0.264 346 V C -0.000 176.149 176.094 0.092 0.000 1.049 346 V CA -0.514 61.819 62.300 0.055 0.000 0.896 346 V CB 0.835 32.666 31.823 0.014 0.000 1.025 346 V HN 0.832 nan 8.190 nan 0.000 0.475 347 W N 5.047 126.299 121.300 -0.080 0.000 2.251 347 W HA 0.353 5.041 4.660 0.046 0.000 0.329 347 W C -0.189 176.320 176.519 -0.017 0.000 1.234 347 W CA -0.527 56.804 57.345 -0.024 0.000 1.228 347 W CB 1.643 31.097 29.460 -0.011 0.000 1.135 347 W HN 0.551 nan 8.180 nan 0.000 0.576 348 c N 5.613 124.049 118.600 -0.273 0.000 2.255 348 c HA 0.714 5.313 4.570 0.047 0.000 0.326 348 c C 0.283 174.377 174.090 0.006 0.000 1.258 348 c CA -0.342 55.910 56.329 -0.127 0.000 1.676 348 c CB -0.799 41.583 42.510 -0.214 0.000 2.314 348 c HN 0.572 nan 8.230 nan 0.000 0.509 349 A N 5.281 128.158 122.820 0.095 0.000 2.290 349 A HA 0.652 5.000 4.320 0.047 0.000 0.310 349 A C -0.477 177.123 177.584 0.026 0.000 1.202 349 A CA -0.309 51.802 52.037 0.123 0.000 0.837 349 A CB 0.707 19.793 19.000 0.142 0.000 1.139 349 A HN 0.825 nan 8.150 nan 0.000 0.509 350 V N 3.160 123.083 119.914 0.016 0.000 2.320 350 V HA 0.597 4.745 4.120 0.047 0.000 0.265 350 V C 0.923 176.987 176.094 -0.050 0.000 1.048 350 V CA 0.889 63.162 62.300 -0.045 0.000 0.865 350 V CB -0.547 31.235 31.823 -0.069 0.000 1.043 350 V HN 1.899 nan 8.190 nan 0.000 0.474 351 G N 7.332 116.099 108.800 -0.055 0.000 2.756 351 G HA2 -0.107 3.882 3.960 0.047 0.000 0.678 351 G HA3 -0.107 3.882 3.960 0.047 0.000 0.678 351 G C -2.062 172.827 174.900 -0.019 0.000 1.349 351 G CA -0.276 44.791 45.100 -0.056 0.000 0.847 351 G HN 0.500 nan 8.290 nan 0.000 0.548 352 P HA 0.072 nan 4.420 nan 0.000 0.219 352 P C 1.448 178.761 177.300 0.020 0.000 1.150 352 P CA 1.628 64.728 63.100 0.001 0.000 0.814 352 P CB 0.112 31.809 31.700 -0.005 0.000 0.787 353 E N -0.070 120.146 120.200 0.026 0.000 2.107 353 E HA -0.135 4.243 4.350 0.047 0.000 0.191 353 E C 1.951 178.593 176.600 0.071 0.000 0.982 353 E CA 0.774 57.204 56.400 0.049 0.000 0.809 353 E CB -0.250 29.484 29.700 0.057 0.000 0.756 353 E HN 0.395 nan 8.360 nan 0.000 0.459 354 E N 0.852 121.095 120.200 0.072 0.000 2.106 354 E HA -0.216 4.162 4.350 0.047 0.000 0.192 354 E C 2.166 178.831 176.600 0.108 0.000 0.984 354 E CA 0.651 57.113 56.400 0.104 0.000 0.806 354 E CB -0.018 29.747 29.700 0.108 0.000 0.750 354 E HN 0.238 nan 8.360 nan 0.000 0.458 355 Q N 1.493 121.338 119.800 0.075 0.000 2.061 355 Q HA -0.250 4.118 4.340 0.047 0.000 0.204 355 Q C 2.182 178.217 176.000 0.057 0.000 0.984 355 Q CA 1.687 57.528 55.803 0.063 0.000 0.846 355 Q CB -0.016 28.741 28.738 0.033 0.000 0.902 355 Q HN 0.042 nan 8.270 nan 0.000 0.421 356 K N 0.510 120.942 120.400 0.052 0.000 2.032 356 K HA -0.223 4.125 4.320 0.047 0.000 0.209 356 K C 2.188 178.827 176.600 0.066 0.000 1.048 356 K CA 1.730 58.045 56.287 0.047 0.000 0.927 356 K CB -0.106 32.421 32.500 0.046 0.000 0.712 356 K HN 0.056 nan 8.250 nan 0.000 0.441 357 K N 0.286 120.749 120.400 0.106 0.000 2.057 357 K HA -0.172 4.176 4.320 0.047 0.000 0.207 357 K C 2.265 178.965 176.600 0.168 0.000 1.049 357 K CA 1.535 57.920 56.287 0.163 0.000 0.931 357 K CB -0.325 32.287 32.500 0.188 0.000 0.714 357 K HN 0.316 nan 8.250 nan 0.000 0.440 358 c N 1.491 120.191 118.600 0.166 0.000 2.413 358 c HA -0.102 4.497 4.570 0.047 0.000 0.276 358 c C 2.597 176.707 174.090 0.033 0.000 1.248 358 c CA 1.211 57.646 56.329 0.177 0.000 1.742 358 c CB -0.756 41.863 42.510 0.180 0.000 2.017 358 c HN 0.554 nan 8.230 nan 0.000 0.481 359 Q N -0.331 119.469 119.800 -0.001 0.000 2.096 359 Q HA -0.256 4.112 4.340 0.047 0.000 0.204 359 Q C 2.365 178.286 176.000 -0.131 0.000 0.982 359 Q CA 1.989 57.757 55.803 -0.058 0.000 0.850 359 Q CB -0.213 28.506 28.738 -0.032 0.000 0.901 359 Q HN 0.750 nan 8.270 nan 0.000 0.422 360 Q N -0.649 119.058 119.800 -0.154 0.000 2.061 360 Q HA -0.213 4.156 4.340 0.047 0.000 0.204 360 Q C 1.794 177.395 176.000 -0.664 0.000 0.984 360 Q CA 1.400 57.010 55.803 -0.321 0.000 0.846 360 Q CB -0.325 28.270 28.738 -0.237 0.000 0.902 360 Q HN 0.480 nan 8.270 nan 0.000 0.421 361 W N 1.068 121.757 121.300 -1.017 0.000 2.363 361 W HA -0.153 4.536 4.660 0.048 0.000 0.296 361 W C 2.474 178.633 176.519 -0.599 0.000 1.212 361 W CA 1.422 58.082 57.345 -1.141 0.000 1.260 361 W CB -0.730 28.367 29.460 -0.606 0.000 1.131 361 W HN 0.020 nan 8.180 nan 0.000 0.530 362 S N -0.209 115.282 115.700 -0.348 0.000 2.348 362 S HA -0.292 4.206 4.470 0.047 0.000 0.221 362 S C 1.978 176.443 174.600 -0.224 0.000 1.033 362 S CA 1.885 59.892 58.200 -0.321 0.000 1.010 362 S CB -0.640 62.432 63.200 -0.214 0.000 0.891 362 S HN 0.493 nan 8.310 nan 0.000 0.442 363 Q N -0.088 119.591 119.800 -0.203 0.000 2.045 363 Q HA -0.176 4.193 4.340 0.047 0.000 0.206 363 Q C 2.324 178.247 176.000 -0.128 0.000 0.991 363 Q CA 1.840 57.556 55.803 -0.146 0.000 0.851 363 Q CB -0.168 28.484 28.738 -0.144 0.000 0.911 363 Q HN 0.479 nan 8.270 nan 0.000 0.418 364 Q N -0.367 119.300 119.800 -0.221 0.000 2.224 364 Q HA -0.087 4.281 4.340 0.047 0.000 0.203 364 Q C 2.034 178.100 176.000 0.111 0.000 0.970 364 Q CA 1.505 57.232 55.803 -0.126 0.000 0.865 364 Q CB -0.020 28.459 28.738 -0.431 0.000 0.922 364 Q HN 0.471 nan 8.270 nan 0.000 0.445 365 S N -1.097 114.620 115.700 0.028 0.000 2.603 365 S HA 0.178 4.677 4.470 0.047 0.000 0.220 365 S C 1.289 175.936 174.600 0.078 0.000 0.967 365 S CA 0.464 58.762 58.200 0.162 0.000 0.920 365 S CB -0.043 63.160 63.200 0.004 0.000 0.773 365 S HN 0.420 nan 8.310 nan 0.000 0.529 366 G N 1.000 109.822 108.800 0.036 0.000 2.273 366 G HA2 -0.304 3.684 3.960 0.047 0.000 0.280 366 G HA3 -0.304 3.684 3.960 0.047 0.000 0.280 366 G C 0.294 175.211 174.900 0.029 0.000 1.047 366 G CA 0.370 45.491 45.100 0.035 0.000 0.869 366 G HN 0.669 nan 8.290 nan 0.000 0.502 367 Q N -2.437 117.351 119.800 -0.020 0.000 2.465 367 Q HA -0.182 4.187 4.340 0.047 0.000 0.248 367 Q C 1.539 177.554 176.000 0.024 0.000 0.819 367 Q CA 1.645 57.435 55.803 -0.022 0.000 1.219 367 Q CB -1.567 27.172 28.738 0.002 0.000 1.472 367 Q HN 0.655 nan 8.270 nan 0.000 0.630 368 N N -1.115 117.603 118.700 0.030 0.000 2.244 368 N HA -0.009 4.760 4.740 0.047 0.000 0.183 368 N C 0.101 175.596 175.510 -0.025 0.000 1.016 368 N CA 1.211 54.303 53.050 0.070 0.000 0.866 368 N CB 0.390 38.888 38.487 0.018 0.000 0.980 368 N HN 0.171 nan 8.380 nan 0.000 0.430 369 V N 0.551 120.344 119.914 -0.203 0.000 2.555 369 V HA 0.447 4.596 4.120 0.047 0.000 0.302 369 V C 0.281 176.202 176.094 -0.289 0.000 1.038 369 V CA -0.674 61.411 62.300 -0.358 0.000 0.887 369 V CB 1.705 32.948 31.823 -0.966 0.000 0.991 369 V HN 0.229 nan 8.190 nan 0.000 0.434 370 T N 0.549 115.001 114.554 -0.169 0.000 2.858 370 T HA 0.665 5.044 4.350 0.047 0.000 0.285 370 T C -0.639 174.026 174.700 -0.058 0.000 1.052 370 T CA -0.706 61.326 62.100 -0.113 0.000 1.009 370 T CB 1.792 70.626 68.868 -0.056 0.000 1.241 370 T HN 0.611 nan 8.240 nan 0.000 0.542 371 c N 1.353 119.938 118.600 -0.026 0.000 2.441 371 c HA 0.935 5.533 4.570 0.047 0.000 0.318 371 c C 0.548 174.648 174.090 0.017 0.000 1.222 371 c CA -0.704 55.642 56.329 0.027 0.000 1.474 371 c CB 0.244 42.771 42.510 0.027 0.000 2.125 371 c HN 1.205 nan 8.230 nan 0.000 0.479 372 A N 1.972 124.807 122.820 0.024 0.000 2.337 372 A HA 0.914 5.262 4.320 0.047 0.000 0.331 372 A C -0.308 177.277 177.584 0.001 0.000 1.137 372 A CA -0.287 51.747 52.037 -0.005 0.000 0.807 372 A CB 1.329 20.310 19.000 -0.031 0.000 1.250 372 A HN 0.805 nan 8.150 nan 0.000 0.468 373 T N -0.351 114.194 114.554 -0.016 0.000 2.893 373 T HA 0.708 5.086 4.350 0.047 0.000 0.293 373 T C -0.611 174.062 174.700 -0.045 0.000 1.027 373 T CA 0.293 62.382 62.100 -0.018 0.000 0.988 373 T CB 1.158 70.022 68.868 -0.006 0.000 1.043 373 T HN 1.784 nan 8.240 nan 0.000 0.461 374 A N 2.342 125.127 122.820 -0.058 0.000 2.527 374 A HA 0.710 5.058 4.320 0.047 0.000 0.293 374 A C 0.936 178.472 177.584 -0.081 0.000 1.117 374 A CA -0.533 51.457 52.037 -0.078 0.000 0.723 374 A CB 1.263 20.199 19.000 -0.106 0.000 1.313 374 A HN 0.744 nan 8.150 nan 0.000 0.411 375 S N -0.342 115.308 115.700 -0.083 0.000 2.436 375 S HA 0.081 4.580 4.470 0.047 0.000 0.228 375 S C 0.956 175.489 174.600 -0.111 0.000 1.014 375 S CA 1.450 59.597 58.200 -0.087 0.000 0.950 375 S CB -0.188 62.969 63.200 -0.071 0.000 0.784 375 S HN 1.228 nan 8.310 nan 0.000 0.504 376 T N -2.471 112.013 114.554 -0.117 0.000 2.883 376 T HA 0.382 4.761 4.350 0.047 0.000 0.296 376 T C 0.820 175.413 174.700 -0.179 0.000 1.117 376 T CA -0.581 61.438 62.100 -0.134 0.000 1.006 376 T CB 1.396 70.209 68.868 -0.093 0.000 1.191 376 T HN -0.166 nan 8.240 nan 0.000 0.508 377 T N 1.063 115.466 114.554 -0.253 0.000 2.746 377 T HA -0.099 4.279 4.350 0.047 0.000 0.267 377 T C 1.376 175.877 174.700 -0.331 0.000 1.039 377 T CA 1.676 63.538 62.100 -0.398 0.000 1.142 377 T CB -0.565 67.776 68.868 -0.878 0.000 0.866 377 T HN 0.690 nan 8.240 nan 0.000 0.444 378 D N 1.194 121.458 120.400 -0.226 0.000 2.123 378 D HA -0.099 4.570 4.640 0.047 0.000 0.196 378 D C 1.925 178.071 176.300 -0.256 0.000 0.992 378 D CA 1.060 55.008 54.000 -0.087 0.000 0.833 378 D CB -0.394 40.487 40.800 0.137 0.000 0.954 378 D HN 0.306 nan 8.370 nan 0.000 0.455 379 D N -0.565 119.704 120.400 -0.217 0.000 2.144 379 D HA -0.079 4.589 4.640 0.047 0.000 0.200 379 D C 2.110 178.267 176.300 -0.239 0.000 0.978 379 D CA 0.376 54.232 54.000 -0.240 0.000 0.833 379 D CB -0.467 40.237 40.800 -0.160 0.000 0.961 379 D HN 0.194 nan 8.370 nan 0.000 0.470 380 c N 0.252 118.723 118.600 -0.216 0.000 2.425 380 c HA -0.051 4.547 4.570 0.047 0.000 0.277 380 c C 2.753 176.707 174.090 -0.226 0.000 1.280 380 c CA 0.113 56.319 56.329 -0.205 0.000 1.744 380 c CB -0.910 41.479 42.510 -0.201 0.000 1.989 380 c HN 0.339 nan 8.230 nan 0.000 0.491 381 I N -0.067 120.354 120.570 -0.249 0.000 2.315 381 I HA -0.154 4.044 4.170 0.047 0.000 0.248 381 I C 2.341 178.291 176.117 -0.279 0.000 1.117 381 I CA 1.252 62.415 61.300 -0.228 0.000 1.404 381 I CB -0.348 37.559 38.000 -0.155 0.000 1.071 381 I HN 0.130 nan 8.210 nan 0.000 0.419 382 V N 0.956 120.622 119.914 -0.413 0.000 2.343 382 V HA -0.262 3.886 4.120 0.047 0.000 0.247 382 V C 2.376 178.326 176.094 -0.240 0.000 1.051 382 V CA 1.555 63.613 62.300 -0.404 0.000 1.036 382 V CB -0.460 31.053 31.823 -0.517 0.000 0.654 382 V HN 0.364 nan 8.190 nan 0.000 0.451 383 L N -0.419 120.679 121.223 -0.208 0.000 2.012 383 L HA -0.180 4.189 4.340 0.047 0.000 0.210 383 L C 2.500 179.289 176.870 -0.134 0.000 1.073 383 L CA 1.367 56.116 54.840 -0.152 0.000 0.748 383 L CB -0.677 41.298 42.059 -0.139 0.000 0.891 383 L HN 0.212 nan 8.230 nan 0.000 0.431 384 V N 0.037 119.861 119.914 -0.150 0.000 2.343 384 V HA -0.303 3.846 4.120 0.047 0.000 0.247 384 V C 2.409 178.441 176.094 -0.103 0.000 1.051 384 V CA 1.661 63.884 62.300 -0.129 0.000 1.036 384 V CB -0.423 31.312 31.823 -0.147 0.000 0.654 384 V HN 0.349 nan 8.190 nan 0.000 0.451 385 L N -0.470 120.685 121.223 -0.113 0.000 2.083 385 L HA -0.190 4.179 4.340 0.047 0.000 0.209 385 L C 2.536 179.362 176.870 -0.073 0.000 1.083 385 L CA 1.647 56.435 54.840 -0.086 0.000 0.752 385 L CB -0.524 41.481 42.059 -0.091 0.000 0.899 385 L HN 0.295 nan 8.230 nan 0.000 0.433 386 K N -0.326 120.023 120.400 -0.086 0.000 2.365 386 K HA 0.015 4.364 4.320 0.047 0.000 0.199 386 K C 1.291 177.856 176.600 -0.057 0.000 1.045 386 K CA 0.710 56.956 56.287 -0.069 0.000 0.962 386 K CB 0.039 32.493 32.500 -0.077 0.000 0.759 386 K HN 0.465 nan 8.250 nan 0.000 0.469 387 G N 1.645 110.409 108.800 -0.060 0.000 2.141 387 G HA2 -0.284 3.704 3.960 0.047 0.000 0.242 387 G HA3 -0.284 3.704 3.960 0.047 0.000 0.242 387 G C 0.508 175.379 174.900 -0.049 0.000 0.982 387 G CA 0.473 45.543 45.100 -0.049 0.000 0.662 387 G HN 0.420 nan 8.290 nan 0.000 0.527 388 E N -0.185 119.979 120.200 -0.060 0.000 2.299 388 E HA 0.459 4.837 4.350 0.047 0.000 0.193 388 E C 1.483 178.049 176.600 -0.057 0.000 0.998 388 E CA 0.814 57.181 56.400 -0.056 0.000 0.851 388 E CB 0.234 29.897 29.700 -0.061 0.000 0.795 388 E HN 0.820 nan 8.360 nan 0.000 0.492 389 A N 0.093 122.869 122.820 -0.073 0.000 2.435 389 A HA 0.353 4.701 4.320 0.047 0.000 0.296 389 A C -0.367 177.168 177.584 -0.082 0.000 1.147 389 A CA -0.695 51.294 52.037 -0.080 0.000 0.775 389 A CB 1.269 20.198 19.000 -0.117 0.000 1.340 389 A HN -0.116 nan 8.150 nan 0.000 0.427 390 D N -0.440 119.912 120.400 -0.080 0.000 2.394 390 D HA 0.431 5.099 4.640 0.047 0.000 0.226 390 D C 0.496 176.712 176.300 -0.141 0.000 0.990 390 D CA 1.665 55.629 54.000 -0.060 0.000 0.902 390 D CB 0.809 41.625 40.800 0.027 0.000 1.038 390 D HN 0.824 nan 8.370 nan 0.000 0.499 391 A N 0.281 122.919 122.820 -0.304 0.000 2.608 391 A HA 0.671 5.020 4.320 0.047 0.000 0.292 391 A C -1.686 175.229 177.584 -1.115 0.000 1.066 391 A CA -0.746 50.961 52.037 -0.549 0.000 0.676 391 A CB 1.136 19.865 19.000 -0.452 0.000 1.277 391 A HN 0.139 nan 8.150 nan 0.000 0.413 392 L N -1.109 119.514 121.223 -0.999 0.000 2.775 392 L HA 0.771 5.139 4.340 0.047 0.000 0.263 392 L C -1.064 175.605 176.870 -0.334 0.000 1.017 392 L CA -0.959 53.291 54.840 -0.984 0.000 0.891 392 L CB 1.894 43.625 42.059 -0.547 0.000 1.482 392 L HN 0.654 nan 8.230 nan 0.000 0.410 393 N N 1.034 119.727 118.700 -0.012 0.000 2.455 393 N HA 0.695 5.463 4.740 0.047 0.000 0.280 393 N C -1.540 174.035 175.510 0.108 0.000 1.055 393 N CA -0.230 52.910 53.050 0.149 0.000 0.961 393 N CB 1.062 39.652 38.487 0.172 0.000 1.121 393 N HN 0.698 nan 8.380 nan 0.000 0.476 394 L N 1.727 123.025 121.223 0.124 0.000 2.381 394 L HA 0.386 4.755 4.340 0.047 0.000 0.268 394 L C -0.102 176.759 176.870 -0.016 0.000 0.997 394 L CA -1.218 53.690 54.840 0.113 0.000 0.818 394 L CB 1.859 44.002 42.059 0.139 0.000 1.310 394 L HN 0.616 nan 8.230 nan 0.000 0.416 395 D N 1.141 121.412 120.400 -0.216 0.000 2.368 395 D HA 0.108 4.776 4.640 0.047 0.000 0.240 395 D C 1.326 177.621 176.300 -0.009 0.000 1.169 395 D CA 0.582 54.223 54.000 -0.597 0.000 0.906 395 D CB 1.659 42.169 40.800 -0.484 0.000 1.187 395 D HN 0.610 nan 8.370 nan 0.000 0.435 396 G N 1.868 110.772 108.800 0.174 0.000 2.505 396 G HA2 -0.274 3.714 3.960 0.047 0.000 0.220 396 G HA3 -0.274 3.714 3.960 0.047 0.000 0.220 396 G C 1.415 176.539 174.900 0.373 0.000 1.145 396 G CA 0.837 46.155 45.100 0.362 0.000 0.761 396 G HN 0.644 nan 8.290 nan 0.000 0.571 397 G N -0.228 108.705 108.800 0.222 0.000 2.442 397 G HA2 -0.196 3.792 3.960 0.047 0.000 0.219 397 G HA3 -0.196 3.792 3.960 0.047 0.000 0.219 397 G C 1.614 176.584 174.900 0.117 0.000 1.141 397 G CA 1.077 46.238 45.100 0.102 0.000 0.763 397 G HN 0.449 nan 8.290 nan 0.000 0.554 398 Y N 0.396 120.790 120.300 0.157 0.000 2.314 398 Y HA 0.174 4.754 4.550 0.050 0.000 0.293 398 Y C 2.671 178.645 175.900 0.123 0.000 1.129 398 Y CA -0.304 57.867 58.100 0.118 0.000 1.201 398 Y CB -0.421 38.075 38.460 0.061 0.000 0.999 398 Y HN 0.135 nan 8.280 nan 0.000 0.541 399 I N -1.215 119.539 120.570 0.306 0.000 2.264 399 I HA -0.374 3.825 4.170 0.047 0.000 0.248 399 I C 2.260 178.508 176.117 0.217 0.000 1.111 399 I CA 1.591 63.036 61.300 0.243 0.000 1.382 399 I CB -0.444 37.739 38.000 0.305 0.000 1.060 399 I HN 0.186 nan 8.210 nan 0.000 0.418 400 Y N 1.680 122.082 120.300 0.170 0.000 2.145 400 Y HA -0.315 4.264 4.550 0.049 0.000 0.286 400 Y C 2.726 178.621 175.900 -0.009 0.000 1.145 400 Y CA 2.352 60.531 58.100 0.131 0.000 1.148 400 Y CB -0.516 37.992 38.460 0.080 0.000 0.981 400 Y HN 0.062 nan 8.280 nan 0.000 0.507 401 T N 0.569 115.221 114.554 0.164 0.000 2.652 401 T HA -0.253 4.125 4.350 0.047 0.000 0.267 401 T C 2.074 176.742 174.700 -0.055 0.000 1.039 401 T CA 1.711 63.847 62.100 0.060 0.000 1.153 401 T CB -0.859 68.131 68.868 0.204 0.000 0.863 401 T HN 0.502 nan 8.240 nan 0.000 0.428 402 A N 1.219 124.025 122.820 -0.024 0.000 1.930 402 A HA 0.161 4.509 4.320 0.047 0.000 0.217 402 A C 2.607 180.038 177.584 -0.255 0.000 1.175 402 A CA 1.778 53.771 52.037 -0.073 0.000 0.627 402 A CB -1.266 17.714 19.000 -0.032 0.000 0.815 402 A HN 0.519 nan 8.150 nan 0.000 0.443 403 G N -0.202 108.283 108.800 -0.525 0.000 2.402 403 G HA2 -0.186 3.803 3.960 0.047 0.000 0.216 403 G HA3 -0.186 3.803 3.960 0.047 0.000 0.216 403 G C 1.586 175.832 174.900 -1.090 0.000 1.162 403 G CA 0.886 45.265 45.100 -1.202 0.000 0.777 403 G HN 0.401 nan 8.290 nan 0.000 0.539 404 K N 0.104 120.009 120.400 -0.824 0.000 2.160 404 K HA -0.080 4.268 4.320 0.047 0.000 0.206 404 K C 2.145 178.608 176.600 -0.229 0.000 1.047 404 K CA 0.904 56.942 56.287 -0.415 0.000 0.930 404 K CB -0.617 31.677 32.500 -0.344 0.000 0.720 404 K HN 0.365 nan 8.250 nan 0.000 0.450 405 c N 0.088 118.572 118.600 -0.193 0.000 2.613 405 c HA 0.233 4.832 4.570 0.047 0.000 0.273 405 c C 1.530 175.572 174.090 -0.082 0.000 1.304 405 c CA 0.218 56.500 56.329 -0.077 0.000 1.702 405 c CB -0.925 41.598 42.510 0.023 0.000 1.792 405 c HN 0.715 nan 8.230 nan 0.000 0.588 406 G N 0.490 109.211 108.800 -0.132 0.000 2.194 406 G HA2 -0.196 3.793 3.960 0.047 0.000 0.236 406 G HA3 -0.196 3.793 3.960 0.047 0.000 0.236 406 G C 0.086 174.945 174.900 -0.069 0.000 0.987 406 G CA -0.301 44.752 45.100 -0.078 0.000 0.635 406 G HN 0.487 nan 8.290 nan 0.000 0.520 407 L N 1.064 122.226 121.223 -0.101 0.000 2.452 407 L HA 0.575 4.944 4.340 0.047 0.000 0.267 407 L C 1.093 177.937 176.870 -0.044 0.000 1.188 407 L CA -0.444 54.355 54.840 -0.069 0.000 0.821 407 L CB 1.185 43.198 42.059 -0.077 0.000 1.102 407 L HN 0.328 nan 8.230 nan 0.000 0.470 408 V N -0.137 119.774 119.914 -0.006 0.000 2.769 408 V HA 0.609 4.757 4.120 0.047 0.000 0.312 408 V C -2.535 173.566 176.094 0.011 0.000 1.061 408 V CA -2.387 59.934 62.300 0.034 0.000 0.931 408 V CB 1.540 33.392 31.823 0.050 0.000 1.010 408 V HN 0.547 nan 8.190 nan 0.000 0.433 409 P HA 0.265 nan 4.420 nan 0.000 0.271 409 P C 0.182 177.455 177.300 -0.045 0.000 1.216 409 P CA 0.088 63.127 63.100 -0.101 0.000 0.771 409 P CB 1.983 33.501 31.700 -0.304 0.000 0.864 410 V N 3.215 123.117 119.914 -0.020 0.000 2.840 410 V HA 0.219 4.367 4.120 0.047 0.000 0.234 410 V C 0.868 176.998 176.094 0.060 0.000 1.159 410 V CA 0.820 63.145 62.300 0.043 0.000 1.194 410 V CB -0.109 31.764 31.823 0.083 0.000 0.971 410 V HN 0.385 nan 8.190 nan 0.000 0.494 411 L N -0.438 120.835 121.223 0.084 0.000 2.434 411 L HA 0.831 5.199 4.340 0.047 0.000 0.260 411 L C -0.865 176.074 176.870 0.116 0.000 0.983 411 L CA -0.595 54.312 54.840 0.111 0.000 0.820 411 L CB 2.126 44.283 42.059 0.163 0.000 1.361 411 L HN 0.179 nan 8.230 nan 0.000 0.410 412 A N 1.127 124.022 122.820 0.125 0.000 2.337 412 A HA 0.584 4.932 4.320 0.047 0.000 0.329 412 A C -0.534 177.139 177.584 0.147 0.000 1.146 412 A CA -0.549 51.592 52.037 0.172 0.000 0.800 412 A CB 0.821 19.973 19.000 0.253 0.000 1.220 412 A HN 0.744 nan 8.150 nan 0.000 0.472 413 E N 1.000 121.305 120.200 0.175 0.000 2.452 413 E HA 0.015 4.394 4.350 0.047 0.000 0.261 413 E C -0.507 176.100 176.600 0.011 0.000 0.987 413 E CA 0.448 56.882 56.400 0.056 0.000 0.926 413 E CB 0.461 30.214 29.700 0.088 0.000 0.934 413 E HN 0.607 nan 8.360 nan 0.000 0.452 414 N N 2.059 120.705 118.700 -0.090 0.000 2.399 414 N HA 0.134 4.903 4.740 0.047 0.000 0.284 414 N C -0.661 174.769 175.510 -0.134 0.000 1.025 414 N CA -0.567 52.436 53.050 -0.078 0.000 0.885 414 N CB 1.126 39.574 38.487 -0.066 0.000 1.339 414 N HN 0.407 nan 8.380 nan 0.000 0.487 415 R N 1.698 122.133 120.500 -0.109 0.000 2.602 415 R HA 0.424 4.792 4.340 0.047 0.000 0.237 415 R C -0.406 175.832 176.300 -0.103 0.000 1.219 415 R CA -0.795 55.226 56.100 -0.131 0.000 1.121 415 R CB 0.490 30.708 30.300 -0.138 0.000 1.408 415 R HN 0.154 nan 8.270 nan 0.000 0.559 416 K N 1.286 121.621 120.400 -0.108 0.000 2.524 416 K HA -0.001 4.347 4.320 0.047 0.000 0.279 416 K C 0.199 176.752 176.600 -0.078 0.000 0.993 416 K CA 0.431 56.664 56.287 -0.090 0.000 1.030 416 K CB 0.527 32.966 32.500 -0.101 0.000 0.891 416 K HN 0.822 nan 8.250 nan 0.000 0.488 417 S N 0.290 115.958 115.700 -0.053 0.000 2.900 417 S HA 0.553 5.051 4.470 0.047 0.000 0.320 417 S C 0.484 175.058 174.600 -0.042 0.000 1.130 417 S CA -0.371 57.807 58.200 -0.037 0.000 0.863 417 S CB 1.672 64.881 63.200 0.015 0.000 1.295 417 S HN 0.360 nan 8.310 nan 0.000 0.596 418 S N -0.485 115.191 115.700 -0.039 0.000 2.882 418 S HA 0.385 4.883 4.470 0.047 0.000 0.258 418 S C 0.287 174.848 174.600 -0.065 0.000 1.081 418 S CA -0.323 57.845 58.200 -0.054 0.000 0.886 418 S CB -0.092 63.067 63.200 -0.068 0.000 0.855 418 S HN 0.579 nan 8.310 nan 0.000 0.467 419 K N 1.496 121.842 120.400 -0.090 0.000 2.168 419 K HA 0.193 4.541 4.320 0.047 0.000 0.258 419 K C -0.545 175.954 176.600 -0.169 0.000 1.010 419 K CA 0.262 56.408 56.287 -0.235 0.000 0.929 419 K CB 0.134 32.398 32.500 -0.394 0.000 0.998 419 K HN 0.421 nan 8.250 nan 0.000 0.479 420 H N -0.779 118.275 119.070 -0.026 0.000 2.770 420 H HA -0.139 4.445 4.556 0.047 0.000 0.309 420 H C 0.933 176.247 175.328 -0.023 0.000 1.206 420 H CA 0.562 56.597 56.048 -0.022 0.000 1.147 420 H CB -2.025 27.725 29.762 -0.019 0.000 1.422 420 H HN 0.566 nan 8.280 nan 0.000 0.420 421 S N -0.309 115.406 115.700 0.026 0.000 2.359 421 S HA -0.247 4.251 4.470 0.047 0.000 0.224 421 S C 2.248 176.857 174.600 0.015 0.000 1.035 421 S CA 1.563 59.768 58.200 0.008 0.000 1.018 421 S CB -0.192 62.997 63.200 -0.018 0.000 0.876 421 S HN 0.774 nan 8.310 nan 0.000 0.448 422 S N 1.103 116.812 115.700 0.016 0.000 2.436 422 S HA 0.171 4.670 4.470 0.047 0.000 0.228 422 S C 0.675 175.285 174.600 0.017 0.000 1.014 422 S CA 0.052 58.259 58.200 0.011 0.000 0.950 422 S CB -0.612 62.592 63.200 0.007 0.000 0.784 422 S HN 0.311 nan 8.310 nan 0.000 0.504 423 L N 2.741 123.984 121.223 0.034 0.000 2.499 423 L HA 0.191 4.560 4.340 0.047 0.000 0.273 423 L C 0.483 177.362 176.870 0.014 0.000 1.195 423 L CA -0.239 54.617 54.840 0.028 0.000 0.882 423 L CB 0.148 42.233 42.059 0.043 0.000 1.133 423 L HN 0.213 nan 8.230 nan 0.000 0.483 424 D N 1.342 121.745 120.400 0.005 0.000 2.449 424 D HA -0.076 4.592 4.640 0.047 0.000 0.236 424 D C 1.020 177.315 176.300 -0.008 0.000 1.149 424 D CA -0.006 53.993 54.000 -0.002 0.000 0.878 424 D CB 1.052 41.852 40.800 -0.001 0.000 1.198 424 D HN 0.631 nan 8.370 nan 0.000 0.446 425 c N 2.642 121.233 118.600 -0.014 0.000 2.398 425 c HA -0.174 4.424 4.570 0.047 0.000 0.276 425 c C 2.557 176.634 174.090 -0.022 0.000 1.222 425 c CA 1.037 57.351 56.329 -0.025 0.000 1.746 425 c CB -0.977 41.513 42.510 -0.034 0.000 2.039 425 c HN 0.618 nan 8.230 nan 0.000 0.470 426 V N 0.832 120.741 119.914 -0.009 0.000 2.568 426 V HA -0.176 3.972 4.120 0.047 0.000 0.253 426 V C 2.097 178.193 176.094 0.002 0.000 1.072 426 V CA 2.051 64.353 62.300 0.003 0.000 1.084 426 V CB -0.612 31.220 31.823 0.014 0.000 0.676 426 V HN 0.635 nan 8.190 nan 0.000 0.469 427 L N -1.491 119.728 121.223 -0.008 0.000 2.638 427 L HA 0.224 4.592 4.340 0.047 0.000 0.232 427 L C 1.360 178.204 176.870 -0.044 0.000 1.099 427 L CA -0.061 54.771 54.840 -0.013 0.000 0.883 427 L CB 0.088 42.144 42.059 -0.006 0.000 1.136 427 L HN 0.115 nan 8.230 nan 0.000 0.492 428 R N 2.184 122.649 120.500 -0.059 0.000 2.522 428 R HA 0.124 4.492 4.340 0.047 0.000 0.284 428 R C -2.221 173.981 176.300 -0.163 0.000 1.032 428 R CA -1.461 54.563 56.100 -0.126 0.000 1.049 428 R CB 0.521 30.773 30.300 -0.080 0.000 0.956 428 R HN -0.149 nan 8.270 nan 0.000 0.422 429 P HA -0.008 nan 4.420 nan 0.000 0.269 429 P C -0.622 176.590 177.300 -0.146 0.000 1.209 429 P CA -0.015 62.951 63.100 -0.223 0.000 0.776 429 P CB 0.631 32.132 31.700 -0.331 0.000 0.876 430 T N -1.503 113.020 114.554 -0.053 0.000 2.899 430 T HA 0.193 4.572 4.350 0.047 0.000 0.295 430 T C 0.738 175.422 174.700 -0.027 0.000 1.033 430 T CA -0.329 61.763 62.100 -0.013 0.000 1.084 430 T CB 0.850 69.749 68.868 0.052 0.000 0.979 430 T HN 0.389 nan 8.240 nan 0.000 0.532 431 E N 0.880 121.070 120.200 -0.015 0.000 2.413 431 E HA 0.373 4.752 4.350 0.047 0.000 0.203 431 E C 1.042 177.608 176.600 -0.056 0.000 0.957 431 E CA -0.014 56.372 56.400 -0.024 0.000 0.950 431 E CB 0.240 29.933 29.700 -0.011 0.000 0.957 431 E HN 1.106 nan 8.360 nan 0.000 0.497 432 G N 1.465 110.242 108.800 -0.037 0.000 2.712 432 G HA2 -0.221 3.768 3.960 0.047 0.000 0.686 432 G HA3 -0.221 3.768 3.960 0.047 0.000 0.686 432 G C -0.713 174.153 174.900 -0.056 0.000 1.321 432 G CA -0.356 44.691 45.100 -0.090 0.000 0.813 432 G HN 0.226 nan 8.290 nan 0.000 0.599 433 Y N -1.329 118.902 120.300 -0.116 0.000 2.534 433 Y HA 0.830 5.406 4.550 0.043 0.000 0.329 433 Y C 0.422 176.230 175.900 -0.153 0.000 1.154 433 Y CA -1.924 56.093 58.100 -0.139 0.000 1.192 433 Y CB 1.240 39.611 38.460 -0.147 0.000 1.275 433 Y HN 0.529 nan 8.280 nan 0.000 0.491 434 L N 3.101 124.324 121.223 0.001 0.000 2.257 434 L HA 0.610 4.979 4.340 0.047 0.000 0.290 434 L C 0.165 177.075 176.870 0.067 0.000 1.044 434 L CA -1.030 53.755 54.840 -0.091 0.000 0.810 434 L CB 1.001 42.990 42.059 -0.117 0.000 1.193 434 L HN 0.898 nan 8.230 nan 0.000 0.425 435 A N 4.462 127.306 122.820 0.039 0.000 2.454 435 A HA 0.550 4.899 4.320 0.047 0.000 0.260 435 A C 0.016 177.702 177.584 0.170 0.000 1.106 435 A CA -0.311 51.813 52.037 0.145 0.000 0.780 435 A CB 0.361 19.416 19.000 0.091 0.000 1.044 435 A HN 0.600 nan 8.150 nan 0.000 0.498 436 V N -0.765 119.271 119.914 0.203 0.000 3.102 436 V HA 0.954 5.102 4.120 0.047 0.000 0.312 436 V C -0.013 176.224 176.094 0.238 0.000 1.135 436 V CA -0.552 61.864 62.300 0.192 0.000 1.022 436 V CB 1.558 33.469 31.823 0.148 0.000 1.056 436 V HN 1.609 nan 8.190 nan 0.000 0.436 437 A N 1.930 124.881 122.820 0.219 0.000 2.303 437 A HA 0.862 5.210 4.320 0.047 0.000 0.320 437 A C -0.649 176.977 177.584 0.069 0.000 1.192 437 A CA -0.624 51.494 52.037 0.135 0.000 0.821 437 A CB 1.239 20.430 19.000 0.318 0.000 1.188 437 A HN 1.352 nan 8.150 nan 0.000 0.492 438 V N 3.273 123.184 119.914 -0.004 0.000 2.555 438 V HA 0.691 4.839 4.120 0.047 0.000 0.302 438 V C 0.161 176.303 176.094 0.080 0.000 1.038 438 V CA -0.459 61.894 62.300 0.089 0.000 0.887 438 V CB 1.248 33.160 31.823 0.148 0.000 0.991 438 V HN 1.105 nan 8.190 nan 0.000 0.434 439 V N 1.153 121.158 119.914 0.152 0.000 3.141 439 V HA 0.726 4.875 4.120 0.047 0.000 0.312 439 V C -0.573 175.610 176.094 0.149 0.000 1.157 439 V CA -1.208 61.157 62.300 0.108 0.000 1.041 439 V CB 2.258 34.108 31.823 0.046 0.000 1.071 439 V HN 0.644 nan 8.190 nan 0.000 0.441 440 K N 1.568 121.967 120.400 -0.003 0.000 2.298 440 K HA 0.231 4.579 4.320 0.047 0.000 0.280 440 K C 0.916 177.444 176.600 -0.120 0.000 1.032 440 K CA -0.071 56.103 56.287 -0.188 0.000 0.958 440 K CB 1.434 33.800 32.500 -0.223 0.000 0.978 440 K HN 0.893 nan 8.250 nan 0.000 0.472 441 K N 2.416 122.723 120.400 -0.156 0.000 2.074 441 K HA -0.224 4.125 4.320 0.047 0.000 0.209 441 K C 1.577 178.130 176.600 -0.079 0.000 1.048 441 K CA 1.823 58.058 56.287 -0.087 0.000 0.926 441 K CB -0.018 32.425 32.500 -0.094 0.000 0.713 441 K HN 0.624 nan 8.250 nan 0.000 0.444 442 A N 1.360 124.114 122.820 -0.110 0.000 2.070 442 A HA -0.138 4.210 4.320 0.047 0.000 0.220 442 A C 1.275 178.822 177.584 -0.061 0.000 1.159 442 A CA 1.101 53.088 52.037 -0.083 0.000 0.656 442 A CB -0.442 18.500 19.000 -0.098 0.000 0.800 442 A HN 0.359 nan 8.150 nan 0.000 0.453 443 N N 1.727 120.391 118.700 -0.060 0.000 3.178 443 N HA 0.075 4.843 4.740 0.047 0.000 0.300 443 N C -0.725 174.773 175.510 -0.021 0.000 1.242 443 N CA 0.087 53.114 53.050 -0.039 0.000 1.192 443 N CB -0.434 38.029 38.487 -0.038 0.000 1.463 443 N HN 0.542 nan 8.380 nan 0.000 0.539 444 E N -0.630 119.559 120.200 -0.019 0.000 2.398 444 E HA 0.237 4.616 4.350 0.047 0.000 0.263 444 E C 1.068 177.668 176.600 0.000 0.000 1.046 444 E CA 0.318 56.713 56.400 -0.008 0.000 0.908 444 E CB 0.439 30.133 29.700 -0.011 0.000 0.963 444 E HN 0.487 nan 8.360 nan 0.000 0.431 445 G N 1.953 110.759 108.800 0.010 0.000 2.175 445 G HA2 -0.298 3.691 3.960 0.047 0.000 0.265 445 G HA3 -0.298 3.691 3.960 0.047 0.000 0.265 445 G C -0.054 174.859 174.900 0.021 0.000 0.979 445 G CA 0.346 45.456 45.100 0.015 0.000 0.663 445 G HN 0.365 nan 8.290 nan 0.000 0.533 446 L N 2.583 123.820 121.223 0.022 0.000 2.315 446 L HA 0.710 5.078 4.340 0.047 0.000 0.283 446 L C 0.772 177.680 176.870 0.063 0.000 1.089 446 L CA 0.548 55.408 54.840 0.032 0.000 0.833 446 L CB 0.725 42.797 42.059 0.022 0.000 1.170 446 L HN 0.533 nan 8.230 nan 0.000 0.442 447 T N 0.794 115.397 114.554 0.081 0.000 2.888 447 T HA 0.177 4.556 4.350 0.047 0.000 0.288 447 T C 0.773 175.587 174.700 0.189 0.000 1.063 447 T CA -0.589 61.596 62.100 0.140 0.000 1.010 447 T CB 0.430 69.376 68.868 0.131 0.000 1.214 447 T HN 0.707 nan 8.240 nan 0.000 0.533 448 W N 1.297 122.653 121.300 0.093 0.000 2.308 448 W HA -0.187 4.493 4.660 0.033 0.000 0.301 448 W C 0.869 177.468 176.519 0.134 0.000 1.220 448 W CA 1.748 59.169 57.345 0.128 0.000 1.240 448 W CB -0.304 29.218 29.460 0.102 0.000 1.142 448 W HN 0.657 nan 8.180 nan 0.000 0.521 449 N N -0.033 118.754 118.700 0.144 0.000 2.398 449 N HA -0.077 4.692 4.740 0.047 0.000 0.188 449 N C 0.893 176.400 175.510 -0.005 0.000 1.122 449 N CA 1.306 54.395 53.050 0.064 0.000 0.866 449 N CB 0.093 38.656 38.487 0.125 0.000 0.970 449 N HN 0.095 nan 8.380 nan 0.000 0.462 450 S N -0.848 114.839 115.700 -0.021 0.000 2.843 450 S HA 0.302 4.801 4.470 0.047 0.000 0.249 450 S C 1.202 175.757 174.600 -0.075 0.000 1.047 450 S CA -0.473 57.699 58.200 -0.046 0.000 1.042 450 S CB -0.330 62.861 63.200 -0.015 0.000 0.936 450 S HN 0.062 nan 8.310 nan 0.000 0.531 451 L N 0.597 121.759 121.223 -0.102 0.000 2.291 451 L HA 0.184 4.552 4.340 0.047 0.000 0.214 451 L C 1.355 178.057 176.870 -0.280 0.000 1.120 451 L CA 0.544 55.356 54.840 -0.046 0.000 0.799 451 L CB -0.220 41.868 42.059 0.047 0.000 0.925 451 L HN 0.329 nan 8.230 nan 0.000 0.446 452 K N 0.936 120.963 120.400 -0.621 0.000 2.484 452 K HA -0.130 4.218 4.320 0.047 0.000 0.280 452 K C 0.211 176.499 176.600 -0.520 0.000 1.013 452 K CA 0.550 56.189 56.287 -1.080 0.000 1.029 452 K CB 0.258 32.219 32.500 -0.898 0.000 0.902 452 K HN 0.099 nan 8.250 nan 0.000 0.481 453 D N 1.032 121.151 120.400 -0.468 0.000 3.046 453 D HA -0.172 4.496 4.640 0.047 0.000 0.210 453 D C -0.391 175.890 176.300 -0.032 0.000 1.124 453 D CA 1.093 54.988 54.000 -0.175 0.000 0.986 453 D CB -0.424 40.288 40.800 -0.146 0.000 1.118 453 D HN 0.516 nan 8.370 nan 0.000 0.416 454 K N 0.705 121.131 120.400 0.043 0.000 2.318 454 K HA 0.420 4.769 4.320 0.047 0.000 0.243 454 K C 0.875 177.604 176.600 0.215 0.000 1.047 454 K CA -0.225 56.136 56.287 0.123 0.000 0.937 454 K CB 0.842 33.413 32.500 0.120 0.000 1.225 454 K HN 0.003 nan 8.250 nan 0.000 0.506 455 K N 0.888 121.341 120.400 0.088 0.000 2.185 455 K HA 0.262 4.610 4.320 0.047 0.000 0.269 455 K C -0.334 176.184 176.600 -0.136 0.000 0.987 455 K CA -0.397 55.899 56.287 0.015 0.000 0.865 455 K CB 1.436 33.925 32.500 -0.019 0.000 1.090 455 K HN 0.683 nan 8.250 nan 0.000 0.450 456 S N 0.571 116.124 115.700 -0.245 0.000 2.536 456 S HA 0.548 5.046 4.470 0.047 0.000 0.298 456 S C -0.607 173.862 174.600 -0.218 0.000 1.083 456 S CA -0.867 57.067 58.200 -0.443 0.000 0.995 456 S CB 1.088 63.661 63.200 -1.044 0.000 1.058 456 S HN 0.594 nan 8.310 nan 0.000 0.488 457 c N 3.616 122.029 118.600 -0.311 0.000 2.322 457 c HA 0.649 5.247 4.570 0.047 0.000 0.324 457 c C -0.297 173.700 174.090 -0.155 0.000 1.249 457 c CA -0.590 55.643 56.329 -0.160 0.000 1.453 457 c CB -0.600 41.791 42.510 -0.198 0.000 2.145 457 c HN 0.897 nan 8.230 nan 0.000 0.466 458 H N 1.222 120.391 119.070 0.165 0.000 2.622 458 H HA 0.265 4.852 4.556 0.051 0.000 0.363 458 H C 0.975 176.376 175.328 0.120 0.000 1.151 458 H CA -0.059 56.135 56.048 0.243 0.000 1.184 458 H CB 2.082 32.053 29.762 0.348 0.000 1.643 458 H HN 0.699 nan 8.280 nan 0.000 0.531 459 T N 0.203 114.858 114.554 0.168 0.000 2.746 459 T HA 0.147 4.525 4.350 0.047 0.000 0.267 459 T C 0.825 175.432 174.700 -0.155 0.000 1.039 459 T CA 0.781 62.826 62.100 -0.092 0.000 1.142 459 T CB 0.189 68.900 68.868 -0.261 0.000 0.866 459 T HN 0.738 nan 8.240 nan 0.000 0.444 460 A N -0.443 122.377 122.820 0.000 0.000 2.571 460 A HA 0.531 4.879 4.320 0.047 0.000 0.296 460 A C -0.663 176.858 177.584 -0.104 0.000 1.005 460 A CA -0.805 51.241 52.037 0.015 0.000 0.682 460 A CB 0.531 19.605 19.000 0.123 0.000 1.292 460 A HN 0.320 nan 8.150 nan 0.000 0.420 461 V N 2.371 122.067 119.914 -0.364 0.000 2.814 461 V HA 0.210 4.358 4.120 0.047 0.000 0.307 461 V C 0.935 176.724 176.094 -0.510 0.000 1.089 461 V CA 2.114 63.853 62.300 -0.936 0.000 1.212 461 V CB 0.365 31.632 31.823 -0.925 0.000 0.912 461 V HN 1.128 nan 8.190 nan 0.000 0.497 462 D N 1.189 121.254 120.400 -0.557 0.000 2.911 462 D HA -0.149 4.520 4.640 0.047 0.000 0.199 462 D C 0.526 176.695 176.300 -0.218 0.000 1.041 462 D CA 1.223 55.110 54.000 -0.188 0.000 1.013 462 D CB -0.552 40.190 40.800 -0.096 0.000 1.093 462 D HN 0.703 nan 8.370 nan 0.000 0.431 463 R N -0.091 120.310 120.500 -0.166 0.000 2.573 463 R HA 0.507 4.875 4.340 0.047 0.000 0.272 463 R C 1.541 177.888 176.300 0.077 0.000 1.009 463 R CA -0.140 55.848 56.100 -0.188 0.000 1.059 463 R CB 0.740 30.909 30.300 -0.218 0.000 1.112 463 R HN -0.092 nan 8.270 nan 0.000 0.517 464 T N 1.024 115.654 114.554 0.127 0.000 2.588 464 T HA -0.200 4.179 4.350 0.047 0.000 0.261 464 T C 1.762 176.566 174.700 0.172 0.000 1.069 464 T CA 1.865 64.070 62.100 0.177 0.000 1.172 464 T CB -0.209 68.699 68.868 0.067 0.000 0.863 464 T HN 0.732 nan 8.240 nan 0.000 0.408 465 A N 1.014 123.996 122.820 0.270 0.000 1.970 465 A HA 0.292 4.641 4.320 0.047 0.000 0.216 465 A C 2.544 180.302 177.584 0.290 0.000 1.170 465 A CA 1.496 53.711 52.037 0.296 0.000 0.645 465 A CB -1.068 18.212 19.000 0.467 0.000 0.816 465 A HN 0.524 nan 8.150 nan 0.000 0.447 466 G N -2.713 106.251 108.800 0.273 0.000 2.511 466 G HA2 -0.036 3.952 3.960 0.047 0.000 0.217 466 G HA3 -0.036 3.952 3.960 0.047 0.000 0.217 466 G C 1.210 176.382 174.900 0.453 0.000 1.133 466 G CA 0.968 46.267 45.100 0.333 0.000 0.792 466 G HN 0.623 nan 8.290 nan 0.000 0.539 467 W N -0.582 120.750 121.300 0.054 0.000 5.276 467 W HA 0.070 4.760 4.660 0.050 0.000 0.176 467 W C 1.410 177.864 176.519 -0.108 0.000 1.298 467 W CA 0.144 57.463 57.345 -0.043 0.000 2.054 467 W CB -0.267 29.136 29.460 -0.095 0.000 0.717 467 W HN 0.040 nan 8.180 nan 0.000 1.057 468 N N 1.677 120.456 118.700 0.131 0.000 2.084 468 N HA -0.165 4.603 4.740 0.047 0.000 0.190 468 N C 1.549 177.025 175.510 -0.057 0.000 1.030 468 N CA 2.110 55.173 53.050 0.021 0.000 0.849 468 N CB -0.647 37.938 38.487 0.162 0.000 1.012 468 N HN 0.091 nan 8.380 nan 0.000 0.423 469 I N 1.745 122.320 120.570 0.009 0.000 2.133 469 I HA -0.128 4.070 4.170 0.047 0.000 0.238 469 I C -0.616 175.446 176.117 -0.092 0.000 1.074 469 I CA 1.255 62.546 61.300 -0.015 0.000 1.342 469 I CB -2.384 35.618 38.000 0.005 0.000 1.053 469 I HN 0.077 nan 8.210 nan 0.000 0.404 470 P HA -0.157 nan 4.420 nan 0.000 0.215 470 P C 1.854 178.959 177.300 -0.324 0.000 1.153 470 P CA 1.621 64.573 63.100 -0.246 0.000 0.853 470 P CB -0.132 31.078 31.700 -0.817 0.000 0.788 471 M N -0.736 118.533 119.600 -0.551 0.000 2.254 471 M HA 0.043 4.551 4.480 0.047 0.000 0.265 471 M C 2.421 178.455 176.300 -0.444 0.000 1.066 471 M CA 1.491 56.383 55.300 -0.680 0.000 1.123 471 M CB -2.308 29.497 32.600 -1.326 0.000 1.388 471 M HN -0.017 nan 8.290 nan 0.000 0.425 472 G N 0.636 109.241 108.800 -0.325 0.000 2.421 472 G HA2 -0.161 3.827 3.960 0.047 0.000 0.216 472 G HA3 -0.161 3.827 3.960 0.047 0.000 0.216 472 G C 1.697 176.527 174.900 -0.117 0.000 1.171 472 G CA 0.546 45.535 45.100 -0.185 0.000 0.775 472 G HN 0.411 nan 8.290 nan 0.000 0.543 473 L N -0.037 121.139 121.223 -0.079 0.000 2.046 473 L HA -0.043 4.326 4.340 0.047 0.000 0.208 473 L C 2.847 179.719 176.870 0.003 0.000 1.077 473 L CA 0.775 55.620 54.840 0.009 0.000 0.747 473 L CB -0.359 41.762 42.059 0.103 0.000 0.896 473 L HN 0.192 nan 8.230 nan 0.000 0.432 474 I N -1.153 119.342 120.570 -0.125 0.000 2.252 474 I HA -0.234 3.964 4.170 0.047 0.000 0.245 474 I C 2.444 178.398 176.117 -0.271 0.000 1.102 474 I CA 0.833 61.927 61.300 -0.343 0.000 1.385 474 I CB -0.225 37.316 38.000 -0.765 0.000 1.064 474 I HN -0.027 nan 8.210 nan 0.000 0.414 475 V N 1.286 121.087 119.914 -0.188 0.000 2.255 475 V HA -0.323 3.825 4.120 0.047 0.000 0.247 475 V C 2.196 178.258 176.094 -0.053 0.000 1.051 475 V CA 2.187 64.439 62.300 -0.080 0.000 1.018 475 V CB -0.874 30.937 31.823 -0.020 0.000 0.641 475 V HN 0.449 nan 8.190 nan 0.000 0.445 476 N N 0.030 118.702 118.700 -0.046 0.000 2.069 476 N HA -0.198 4.571 4.740 0.047 0.000 0.191 476 N C 1.926 177.432 175.510 -0.005 0.000 1.031 476 N CA 1.550 54.588 53.050 -0.019 0.000 0.852 476 N CB -0.396 38.082 38.487 -0.015 0.000 1.018 476 N HN 0.594 nan 8.380 nan 0.000 0.423 477 Q N -0.797 119.004 119.800 0.001 0.000 2.167 477 Q HA -0.041 4.328 4.340 0.047 0.000 0.202 477 Q C 1.582 177.590 176.000 0.014 0.000 0.970 477 Q CA 1.581 57.402 55.803 0.031 0.000 0.855 477 Q CB -0.040 28.752 28.738 0.089 0.000 0.911 477 Q HN 0.590 nan 8.270 nan 0.000 0.438 478 T N -4.362 110.180 114.554 -0.020 0.000 3.044 478 T HA 0.235 4.613 4.350 0.047 0.000 0.250 478 T C 1.389 176.091 174.700 0.003 0.000 1.081 478 T CA 0.396 62.496 62.100 0.000 0.000 1.040 478 T CB 0.468 69.334 68.868 -0.004 0.000 0.962 478 T HN 0.368 nan 8.240 nan 0.000 0.506 479 G N 0.973 109.771 108.800 -0.004 0.000 2.233 479 G HA2 -0.237 3.752 3.960 0.047 0.000 0.270 479 G HA3 -0.237 3.752 3.960 0.047 0.000 0.270 479 G C 0.075 174.975 174.900 -0.001 0.000 1.011 479 G CA 0.548 45.648 45.100 -0.000 0.000 0.762 479 G HN 1.109 nan 8.290 nan 0.000 0.511 480 S N -2.094 113.604 115.700 -0.004 0.000 2.526 480 S HA 0.513 5.011 4.470 0.047 0.000 0.293 480 S C 0.937 175.537 174.600 -0.001 0.000 1.092 480 S CA 0.026 58.223 58.200 -0.006 0.000 0.980 480 S CB 1.501 64.698 63.200 -0.004 0.000 1.048 480 S HN 0.575 nan 8.310 nan 0.000 0.483 481 c N 3.631 122.220 118.600 -0.019 0.000 2.697 481 c HA 0.460 5.059 4.570 0.047 0.000 0.267 481 c C 1.713 175.660 174.090 -0.238 0.000 1.278 481 c CA 0.242 56.553 56.329 -0.030 0.000 1.708 481 c CB -1.685 40.812 42.510 -0.022 0.000 1.860 481 c HN 0.851 nan 8.230 nan 0.000 0.589 482 A N 0.750 123.462 122.820 -0.179 0.000 3.117 482 A HA 0.354 4.703 4.320 0.047 0.000 0.255 482 A C 1.031 178.509 177.584 -0.178 0.000 1.583 482 A CA -0.422 51.471 52.037 -0.241 0.000 1.234 482 A CB -1.082 17.852 19.000 -0.111 0.000 1.076 482 A HN 0.708 nan 8.150 nan 0.000 0.653 483 F N -0.093 119.850 119.950 -0.013 0.000 2.494 483 F HA -0.124 4.432 4.527 0.048 0.000 0.298 483 F C 1.446 177.283 175.800 0.062 0.000 1.106 483 F CA 0.728 58.696 58.000 -0.053 0.000 1.452 483 F CB -0.264 38.633 39.000 -0.171 0.000 1.085 483 F HN 0.432 nan 8.300 nan 0.000 0.569 484 D N 0.645 121.042 120.400 -0.006 0.000 2.355 484 D HA -0.104 4.565 4.640 0.047 0.000 0.218 484 D C 1.002 177.383 176.300 0.135 0.000 1.004 484 D CA 0.520 54.617 54.000 0.161 0.000 0.880 484 D CB -0.451 40.364 40.800 0.025 0.000 0.911 484 D HN 0.565 nan 8.370 nan 0.000 0.528 485 E N -1.313 118.940 120.200 0.089 0.000 2.526 485 E HA 0.131 4.509 4.350 0.047 0.000 0.208 485 E C 0.717 177.361 176.600 0.074 0.000 0.997 485 E CA -0.417 56.024 56.400 0.069 0.000 0.961 485 E CB 0.125 29.834 29.700 0.015 0.000 1.030 485 E HN 0.099 nan 8.360 nan 0.000 0.483 486 F N 0.633 120.538 119.950 -0.075 0.000 2.098 486 F HA 0.060 4.612 4.527 0.041 0.000 0.294 486 F C 0.418 176.038 175.800 -0.300 0.000 1.107 486 F CA 0.880 58.725 58.000 -0.259 0.000 1.234 486 F CB 0.264 38.998 39.000 -0.444 0.000 1.002 486 F HN -0.191 nan 8.300 nan 0.000 0.472 487 F N 0.560 120.621 119.950 0.186 0.000 2.375 487 F HA 0.201 4.752 4.527 0.040 0.000 0.333 487 F C 1.785 177.615 175.800 0.051 0.000 1.104 487 F CA -0.086 57.968 58.000 0.090 0.000 1.149 487 F CB 0.836 39.981 39.000 0.242 0.000 1.190 487 F HN -0.039 nan 8.300 nan 0.000 0.533 488 S N 1.051 116.871 115.700 0.200 0.000 2.356 488 S HA -0.062 4.437 4.470 0.047 0.000 0.223 488 S C 0.281 174.967 174.600 0.143 0.000 1.032 488 S CA 0.774 59.042 58.200 0.114 0.000 1.005 488 S CB -0.238 62.999 63.200 0.062 0.000 0.867 488 S HN 0.731 nan 8.310 nan 0.000 0.449 489 Q N -0.516 119.386 119.800 0.171 0.000 2.377 489 Q HA 0.710 5.079 4.340 0.047 0.000 0.279 489 Q C -1.656 174.439 176.000 0.158 0.000 1.049 489 Q CA -0.537 55.353 55.803 0.144 0.000 0.825 489 Q CB 2.545 31.335 28.738 0.087 0.000 1.401 489 Q HN 0.285 nan 8.270 nan 0.000 0.404 490 S N 0.111 115.909 115.700 0.164 0.000 2.618 490 S HA 0.530 5.028 4.470 0.047 0.000 0.277 490 S C -1.583 173.114 174.600 0.162 0.000 1.138 490 S CA -0.580 57.726 58.200 0.177 0.000 0.844 490 S CB 1.884 65.258 63.200 0.291 0.000 1.127 490 S HN 0.701 nan 8.310 nan 0.000 0.474 491 c N 2.600 121.308 118.600 0.179 0.000 2.293 491 c HA 0.838 5.436 4.570 0.047 0.000 0.323 491 c C -0.110 174.146 174.090 0.276 0.000 1.240 491 c CA -0.236 56.209 56.329 0.194 0.000 1.497 491 c CB -1.162 41.447 42.510 0.166 0.000 2.171 491 c HN 0.864 nan 8.230 nan 0.000 0.465 492 A N 7.940 130.886 122.820 0.210 0.000 2.763 492 A HA 0.629 4.977 4.320 0.047 0.000 0.325 492 A C -2.807 174.806 177.584 0.049 0.000 1.209 492 A CA -1.071 51.052 52.037 0.143 0.000 0.764 492 A CB 0.305 19.320 19.000 0.025 0.000 1.120 492 A HN 0.685 nan 8.150 nan 0.000 0.463 493 P HA 0.224 nan 4.420 nan 0.000 0.261 493 P C 1.252 178.580 177.300 0.046 0.000 1.173 493 P CA 2.379 65.562 63.100 0.138 0.000 0.760 493 P CB 0.746 32.648 31.700 0.336 0.000 0.783 494 G N 1.523 110.333 108.800 0.018 0.000 2.232 494 G HA2 -0.137 3.852 3.960 0.047 0.000 0.226 494 G HA3 -0.137 3.852 3.960 0.047 0.000 0.226 494 G C 0.472 175.329 174.900 -0.071 0.000 0.996 494 G CA 0.024 45.105 45.100 -0.031 0.000 0.626 494 G HN 0.830 nan 8.290 nan 0.000 0.509 495 A N 0.140 122.912 122.820 -0.080 0.000 2.259 495 A HA 0.559 4.907 4.320 0.047 0.000 0.278 495 A C 0.376 177.964 177.584 0.006 0.000 1.107 495 A CA 0.615 52.623 52.037 -0.048 0.000 0.828 495 A CB 0.173 19.157 19.000 -0.027 0.000 1.111 495 A HN 0.551 nan 8.150 nan 0.000 0.498 496 D N -0.143 120.273 120.400 0.028 0.000 2.412 496 D HA 0.174 4.842 4.640 0.047 0.000 0.257 496 D C -1.708 174.616 176.300 0.039 0.000 1.217 496 D CA -1.498 52.522 54.000 0.033 0.000 0.897 496 D CB 0.821 41.644 40.800 0.038 0.000 1.132 496 D HN 0.049 nan 8.370 nan 0.000 0.493 497 P HA -0.147 nan 4.420 nan 0.000 0.221 497 P C 0.699 178.023 177.300 0.040 0.000 1.145 497 P CA 1.397 64.519 63.100 0.037 0.000 0.795 497 P CB 0.016 31.732 31.700 0.026 0.000 0.775 498 K N -1.030 119.392 120.400 0.037 0.000 2.374 498 K HA 0.152 4.500 4.320 0.047 0.000 0.196 498 K C 0.599 177.226 176.600 0.044 0.000 1.023 498 K CA -0.086 56.223 56.287 0.037 0.000 1.103 498 K CB -0.001 32.516 32.500 0.028 0.000 0.848 498 K HN 0.073 nan 8.250 nan 0.000 0.528 499 S N 0.488 116.220 115.700 0.054 0.000 2.693 499 S HA 0.267 4.765 4.470 0.047 0.000 0.276 499 S C 0.870 175.519 174.600 0.083 0.000 1.192 499 S CA -0.847 57.393 58.200 0.067 0.000 0.994 499 S CB 1.734 64.980 63.200 0.076 0.000 1.012 499 S HN 0.270 nan 8.310 nan 0.000 0.550 500 R N -0.002 120.555 120.500 0.095 0.000 2.159 500 R HA 0.025 4.393 4.340 0.047 0.000 0.237 500 R C 1.853 178.242 176.300 0.148 0.000 1.131 500 R CA 1.409 57.578 56.100 0.114 0.000 0.982 500 R CB -0.837 29.536 30.300 0.122 0.000 0.868 500 R HN 0.621 nan 8.270 nan 0.000 0.453 501 L N -0.712 120.611 121.223 0.167 0.000 2.362 501 L HA -0.169 4.199 4.340 0.047 0.000 0.219 501 L C 1.384 178.345 176.870 0.151 0.000 1.134 501 L CA 0.548 55.505 54.840 0.194 0.000 0.807 501 L CB 0.024 42.213 42.059 0.216 0.000 0.927 501 L HN 0.323 nan 8.230 nan 0.000 0.447 502 c N -1.482 117.190 118.600 0.119 0.000 3.336 502 c HA 0.333 4.931 4.570 0.047 0.000 0.291 502 c C 2.607 176.758 174.090 0.102 0.000 1.363 502 c CA -0.171 56.221 56.329 0.105 0.000 1.737 502 c CB -0.347 42.210 42.510 0.079 0.000 2.274 502 c HN 0.528 nan 8.230 nan 0.000 0.663 503 A N 0.976 123.856 122.820 0.101 0.000 1.978 503 A HA -0.084 4.264 4.320 0.047 0.000 0.220 503 A C 1.847 179.484 177.584 0.088 0.000 1.170 503 A CA 1.523 53.611 52.037 0.085 0.000 0.636 503 A CB -0.361 18.687 19.000 0.080 0.000 0.810 503 A HN 0.627 nan 8.150 nan 0.000 0.448 504 L N -0.740 120.541 121.223 0.098 0.000 2.567 504 L HA 0.060 4.428 4.340 0.047 0.000 0.225 504 L C 0.410 177.393 176.870 0.189 0.000 1.119 504 L CA -0.649 54.249 54.840 0.096 0.000 0.871 504 L CB -0.346 41.731 42.059 0.030 0.000 1.036 504 L HN 0.271 nan 8.230 nan 0.000 0.459 505 c N 0.575 119.292 118.600 0.195 0.000 2.689 505 c HA 0.294 4.893 4.570 0.047 0.000 0.409 505 c C 1.730 175.918 174.090 0.164 0.000 1.293 505 c CA 0.096 56.571 56.329 0.243 0.000 2.136 505 c CB 0.911 43.519 42.510 0.163 0.000 2.719 505 c HN 0.546 nan 8.230 nan 0.000 0.644 506 A N 1.606 124.467 122.820 0.069 0.000 2.324 506 A HA 0.569 4.918 4.320 0.047 0.000 0.220 506 A C 1.162 178.709 177.584 -0.060 0.000 1.209 506 A CA 1.005 53.023 52.037 -0.033 0.000 0.918 506 A CB -0.729 18.151 19.000 -0.200 0.000 0.959 506 A HN 2.062 nan 8.150 nan 0.000 0.507 507 G N 0.891 109.658 108.800 -0.055 0.000 2.598 507 G HA2 -0.146 3.843 3.960 0.047 0.000 0.244 507 G HA3 -0.146 3.843 3.960 0.047 0.000 0.244 507 G C -0.181 174.670 174.900 -0.081 0.000 1.302 507 G CA 0.252 45.322 45.100 -0.051 0.000 0.903 507 G HN 1.009 nan 8.290 nan 0.000 0.575 508 D N -0.937 119.428 120.400 -0.057 0.000 2.496 508 D HA 0.414 5.083 4.640 0.047 0.000 0.283 508 D C 1.156 177.427 176.300 -0.050 0.000 1.214 508 D CA 0.312 54.279 54.000 -0.055 0.000 1.089 508 D CB -0.186 40.591 40.800 -0.037 0.000 1.141 508 D HN 0.245 nan 8.370 nan 0.000 0.580 509 D N -0.977 119.402 120.400 -0.035 0.000 2.172 509 D HA -0.177 4.492 4.640 0.047 0.000 0.196 509 D C 1.445 177.733 176.300 -0.020 0.000 0.999 509 D CA 1.467 55.453 54.000 -0.024 0.000 0.856 509 D CB -0.048 40.745 40.800 -0.011 0.000 0.934 509 D HN 0.483 nan 8.370 nan 0.000 0.453 510 Q N -1.105 118.684 119.800 -0.018 0.000 2.247 510 Q HA 0.294 4.662 4.340 0.047 0.000 0.204 510 Q C 0.914 176.906 176.000 -0.013 0.000 0.872 510 Q CA 0.336 56.131 55.803 -0.012 0.000 0.951 510 Q CB 1.090 29.822 28.738 -0.010 0.000 1.099 510 Q HN 0.241 nan 8.270 nan 0.000 0.501 511 G N 1.598 110.386 108.800 -0.021 0.000 2.198 511 G HA2 -0.272 3.716 3.960 0.047 0.000 0.260 511 G HA3 -0.272 3.716 3.960 0.047 0.000 0.260 511 G C -0.005 174.888 174.900 -0.013 0.000 1.025 511 G CA 0.174 45.263 45.100 -0.018 0.000 0.769 511 G HN 0.254 nan 8.290 nan 0.000 0.507 512 L N -0.891 120.322 121.223 -0.017 0.000 2.387 512 L HA 0.539 4.908 4.340 0.047 0.000 0.266 512 L C 0.936 177.795 176.870 -0.019 0.000 1.059 512 L CA -0.413 54.418 54.840 -0.014 0.000 0.801 512 L CB 0.901 42.952 42.059 -0.014 0.000 1.223 512 L HN 0.111 nan 8.230 nan 0.000 0.456 513 D N 0.476 120.866 120.400 -0.016 0.000 2.870 513 D HA -0.173 4.495 4.640 0.047 0.000 0.228 513 D C 0.197 176.489 176.300 -0.014 0.000 1.147 513 D CA 0.914 54.902 54.000 -0.020 0.000 0.757 513 D CB -0.689 40.091 40.800 -0.033 0.000 1.091 513 D HN 0.444 nan 8.370 nan 0.000 0.429 514 K N -0.337 120.061 120.400 -0.003 0.000 2.491 514 K HA 0.116 4.465 4.320 0.047 0.000 0.279 514 K C 0.994 177.609 176.600 0.024 0.000 1.026 514 K CA 0.791 57.086 56.287 0.012 0.000 1.070 514 K CB 0.146 32.659 32.500 0.021 0.000 0.887 514 K HN 0.455 nan 8.250 nan 0.000 0.481 515 c N 2.492 121.117 118.600 0.043 0.000 4.593 515 c HA -0.181 4.417 4.570 0.047 0.000 0.263 515 c C 0.491 174.606 174.090 0.041 0.000 1.378 515 c CA 0.325 56.691 56.329 0.062 0.000 1.666 515 c CB -2.591 39.955 42.510 0.059 0.000 1.603 515 c HN 0.712 nan 8.230 nan 0.000 0.704 516 V N -0.206 119.711 119.914 0.006 0.000 2.673 516 V HA 0.398 4.546 4.120 0.047 0.000 0.303 516 V C -1.028 175.034 176.094 -0.054 0.000 1.046 516 V CA -0.305 61.976 62.300 -0.032 0.000 1.126 516 V CB 0.549 32.332 31.823 -0.066 0.000 0.934 516 V HN 0.429 nan 8.190 nan 0.000 0.487 517 P HA 0.220 nan 4.420 nan 0.000 0.226 517 P C -0.874 176.102 177.300 -0.539 0.000 1.783 517 P CA 0.194 63.262 63.100 -0.053 0.000 0.980 517 P CB -0.618 31.148 31.700 0.111 0.000 1.967 518 N N -1.659 116.543 118.700 -0.829 0.000 2.853 518 N HA 0.143 4.912 4.740 0.047 0.000 0.258 518 N C 0.567 175.601 175.510 -0.793 0.000 1.444 518 N CA -0.787 51.685 53.050 -0.962 0.000 0.837 518 N CB 0.121 38.369 38.487 -0.399 0.000 1.489 518 N HN -0.201 nan 8.380 nan 0.000 0.529 519 S N -1.136 114.323 115.700 -0.401 0.000 2.603 519 S HA -0.029 4.469 4.470 0.047 0.000 0.229 519 S C 1.122 175.706 174.600 -0.027 0.000 0.972 519 S CA 0.279 58.454 58.200 -0.040 0.000 0.935 519 S CB -0.340 62.916 63.200 0.094 0.000 0.769 519 S HN 0.452 nan 8.310 nan 0.000 0.536 520 K N 1.638 121.987 120.400 -0.086 0.000 2.103 520 K HA 0.050 4.398 4.320 0.047 0.000 0.207 520 K C 0.898 177.467 176.600 -0.052 0.000 1.048 520 K CA 1.017 57.270 56.287 -0.058 0.000 0.930 520 K CB -0.750 31.709 32.500 -0.067 0.000 0.716 520 K HN 0.692 nan 8.250 nan 0.000 0.444 521 E N 1.756 121.927 120.200 -0.049 0.000 2.299 521 E HA -0.033 4.345 4.350 0.047 0.000 0.272 521 E C 0.912 177.496 176.600 -0.027 0.000 1.043 521 E CA 0.252 56.640 56.400 -0.019 0.000 0.895 521 E CB 0.915 30.644 29.700 0.047 0.000 1.011 521 E HN 0.030 nan 8.360 nan 0.000 0.432 522 K N 3.660 123.955 120.400 -0.175 0.000 2.059 522 K HA -0.218 4.130 4.320 0.047 0.000 0.212 522 K C 0.245 176.654 176.600 -0.318 0.000 1.050 522 K CA 1.508 57.584 56.287 -0.352 0.000 0.927 522 K CB -0.125 31.971 32.500 -0.674 0.000 0.714 522 K HN 0.633 nan 8.250 nan 0.000 0.447 523 Y N -0.719 119.590 120.300 0.015 0.000 2.583 523 Y HA 0.118 4.698 4.550 0.050 0.000 0.294 523 Y C -0.130 175.818 175.900 0.079 0.000 1.170 523 Y CA -0.965 57.137 58.100 0.003 0.000 1.265 523 Y CB -0.771 37.679 38.460 -0.016 0.000 1.119 523 Y HN 0.063 nan 8.280 nan 0.000 0.522 524 Y N 1.006 121.367 120.300 0.102 0.000 2.304 524 Y HA 0.515 5.095 4.550 0.051 0.000 0.327 524 Y C 0.942 176.898 175.900 0.093 0.000 1.209 524 Y CA 0.461 58.616 58.100 0.091 0.000 1.299 524 Y CB 0.391 38.886 38.460 0.059 0.000 1.249 524 Y HN 0.396 nan 8.280 nan 0.000 0.519 525 G N 3.553 111.821 108.800 -0.886 0.000 2.760 525 G HA2 -0.340 3.648 3.960 0.047 0.000 0.246 525 G HA3 -0.340 3.648 3.960 0.047 0.000 0.246 525 G C -0.215 174.541 174.900 -0.240 0.000 1.359 525 G CA 0.073 44.733 45.100 -0.734 0.000 0.861 525 G HN 0.755 nan 8.290 nan 0.000 0.541 526 Y N 0.791 121.064 120.300 -0.045 0.000 2.128 526 Y HA -0.138 4.439 4.550 0.046 0.000 0.284 526 Y C 3.438 179.399 175.900 0.102 0.000 1.154 526 Y CA 3.180 61.296 58.100 0.026 0.000 1.149 526 Y CB -1.074 37.384 38.460 -0.004 0.000 0.976 526 Y HN 0.893 nan 8.280 nan 0.000 0.505 527 T N -3.297 111.441 114.554 0.307 0.000 2.812 527 T HA -0.032 4.346 4.350 0.047 0.000 0.264 527 T C 2.352 177.196 174.700 0.239 0.000 1.042 527 T CA 1.032 63.343 62.100 0.351 0.000 1.140 527 T CB -1.128 67.967 68.868 0.377 0.000 0.870 527 T HN 0.346 nan 8.240 nan 0.000 0.445 528 G N 1.494 110.387 108.800 0.155 0.000 2.421 528 G HA2 0.024 4.012 3.960 0.047 0.000 0.216 528 G HA3 0.024 4.012 3.960 0.047 0.000 0.216 528 G C 1.937 176.910 174.900 0.122 0.000 1.171 528 G CA 0.924 46.093 45.100 0.114 0.000 0.775 528 G HN 0.737 nan 8.290 nan 0.000 0.543 529 A N 0.235 123.118 122.820 0.106 0.000 1.902 529 A HA 0.070 4.419 4.320 0.047 0.000 0.217 529 A C 2.188 179.800 177.584 0.047 0.000 1.181 529 A CA 1.583 53.657 52.037 0.061 0.000 0.623 529 A CB -0.564 18.488 19.000 0.087 0.000 0.818 529 A HN 0.372 nan 8.150 nan 0.000 0.443 530 F N 0.565 120.510 119.950 -0.007 0.000 2.171 530 F HA -0.134 4.416 4.527 0.038 0.000 0.300 530 F C 2.329 178.099 175.800 -0.050 0.000 1.090 530 F CA 1.822 59.818 58.000 -0.007 0.000 1.293 530 F CB -0.283 38.757 39.000 0.066 0.000 1.013 530 F HN 0.207 nan 8.300 nan 0.000 0.486 531 R N -0.465 119.852 120.500 -0.304 0.000 2.091 531 R HA -0.237 4.132 4.340 0.047 0.000 0.238 531 R C 2.629 178.676 176.300 -0.423 0.000 1.136 531 R CA 1.707 57.389 56.100 -0.696 0.000 0.959 531 R CB -1.219 28.408 30.300 -1.122 0.000 0.856 531 R HN 0.541 nan 8.270 nan 0.000 0.437 532 c N 0.595 118.922 118.600 -0.455 0.000 2.413 532 c HA -0.119 4.479 4.570 0.047 0.000 0.276 532 c C 2.555 176.372 174.090 -0.455 0.000 1.248 532 c CA 0.968 56.824 56.329 -0.789 0.000 1.742 532 c CB -1.095 40.942 42.510 -0.788 0.000 2.017 532 c HN 0.638 nan 8.230 nan 0.000 0.481 533 L N 2.026 123.048 121.223 -0.336 0.000 2.023 533 L HA 0.171 4.539 4.340 0.047 0.000 0.205 533 L C 2.719 179.469 176.870 -0.199 0.000 1.073 533 L CA 2.542 57.239 54.840 -0.240 0.000 0.745 533 L CB -1.067 40.886 42.059 -0.176 0.000 0.900 533 L HN 0.322 nan 8.230 nan 0.000 0.435 534 A N -0.832 121.814 122.820 -0.290 0.000 1.940 534 A HA -0.234 4.114 4.320 0.047 0.000 0.219 534 A C 2.094 179.660 177.584 -0.030 0.000 1.176 534 A CA 1.967 53.944 52.037 -0.099 0.000 0.631 534 A CB -0.668 18.304 19.000 -0.046 0.000 0.814 534 A HN 0.652 nan 8.150 nan 0.000 0.446 535 E N -0.475 119.676 120.200 -0.082 0.000 2.489 535 E HA 0.015 4.394 4.350 0.047 0.000 0.193 535 E C -0.538 176.020 176.600 -0.070 0.000 1.057 535 E CA 0.175 56.552 56.400 -0.039 0.000 0.866 535 E CB 0.058 29.747 29.700 -0.018 0.000 0.916 535 E HN 0.454 nan 8.360 nan 0.000 0.500 536 D N -0.381 119.955 120.400 -0.105 0.000 2.837 536 D HA -0.173 4.495 4.640 0.047 0.000 0.230 536 D C 0.952 177.186 176.300 -0.111 0.000 1.152 536 D CA 0.394 54.333 54.000 -0.101 0.000 0.736 536 D CB -1.324 39.434 40.800 -0.070 0.000 1.084 536 D HN 0.143 nan 8.370 nan 0.000 0.429 537 V N -0.548 119.263 119.914 -0.171 0.000 2.323 537 V HA 0.003 4.151 4.120 0.047 0.000 0.244 537 V C 1.826 177.819 176.094 -0.167 0.000 1.041 537 V CA 2.034 64.225 62.300 -0.181 0.000 1.025 537 V CB 0.034 31.663 31.823 -0.324 0.000 0.656 537 V HN 0.384 nan 8.190 nan 0.000 0.451 538 G N -1.310 107.365 108.800 -0.208 0.000 2.537 538 G HA2 0.372 4.360 3.960 0.047 0.000 0.323 538 G HA3 0.372 4.360 3.960 0.047 0.000 0.323 538 G C -0.195 174.620 174.900 -0.140 0.000 1.207 538 G CA -0.186 44.812 45.100 -0.169 0.000 0.976 538 G HN 0.143 nan 8.290 nan 0.000 0.487 539 D N -1.306 119.023 120.400 -0.119 0.000 2.271 539 D HA 0.032 4.701 4.640 0.047 0.000 0.206 539 D C 0.501 176.730 176.300 -0.118 0.000 0.967 539 D CA 0.790 54.736 54.000 -0.090 0.000 0.867 539 D CB 1.166 41.939 40.800 -0.046 0.000 0.960 539 D HN 0.108 nan 8.370 nan 0.000 0.509 540 V N -0.000 119.788 119.914 -0.210 0.000 2.841 540 V HA 0.674 4.822 4.120 0.047 0.000 0.310 540 V C -1.687 174.118 176.094 -0.481 0.000 1.090 540 V CA -0.750 61.348 62.300 -0.336 0.000 0.930 540 V CB 2.002 33.576 31.823 -0.414 0.000 1.014 540 V HN 0.066 nan 8.190 nan 0.000 0.425 541 A N 5.423 127.981 122.820 -0.436 0.000 2.365 541 A HA 0.897 5.245 4.320 0.047 0.000 0.318 541 A C -1.399 175.929 177.584 -0.428 0.000 1.091 541 A CA -0.402 51.418 52.037 -0.362 0.000 0.763 541 A CB 1.154 20.108 19.000 -0.076 0.000 1.248 541 A HN 0.745 nan 8.150 nan 0.000 0.442 542 F N 2.570 122.501 119.950 -0.031 0.000 2.308 542 F HA 0.491 5.046 4.527 0.046 0.000 0.370 542 F C 0.633 176.512 175.800 0.132 0.000 1.100 542 F CA -0.300 57.734 58.000 0.056 0.000 1.108 542 F CB 1.378 40.389 39.000 0.018 0.000 1.293 542 F HN 0.547 nan 8.300 nan 0.000 0.478 543 V N -0.074 120.019 119.914 0.298 0.000 3.426 543 V HA 0.690 4.838 4.120 0.047 0.000 0.305 543 V C -0.809 175.454 176.094 0.282 0.000 1.350 543 V CA -1.296 61.199 62.300 0.325 0.000 1.013 543 V CB 1.893 33.859 31.823 0.240 0.000 1.191 543 V HN 0.466 nan 8.190 nan 0.000 0.479 544 K N -0.384 120.104 120.400 0.146 0.000 2.238 544 K HA 0.497 4.845 4.320 0.047 0.000 0.239 544 K C 0.584 177.170 176.600 -0.023 0.000 0.987 544 K CA -0.071 56.251 56.287 0.058 0.000 0.857 544 K CB 1.718 34.148 32.500 -0.118 0.000 1.154 544 K HN 0.640 nan 8.250 nan 0.000 0.439 545 N N 1.214 119.931 118.700 0.027 0.000 2.094 545 N HA -0.252 4.516 4.740 0.047 0.000 0.191 545 N C 0.512 176.065 175.510 0.072 0.000 1.023 545 N CA 2.481 55.572 53.050 0.068 0.000 0.857 545 N CB -0.216 38.317 38.487 0.076 0.000 1.013 545 N HN 0.727 nan 8.380 nan 0.000 0.426 546 D N -1.392 118.963 120.400 -0.074 0.000 2.149 546 D HA -0.113 4.555 4.640 0.047 0.000 0.198 546 D C 1.684 177.913 176.300 -0.118 0.000 0.990 546 D CA 1.665 55.598 54.000 -0.111 0.000 0.839 546 D CB -0.418 40.237 40.800 -0.241 0.000 0.948 546 D HN 0.319 nan 8.370 nan 0.000 0.460 547 T N 0.142 114.555 114.554 -0.234 0.000 2.720 547 T HA -0.147 4.232 4.350 0.047 0.000 0.268 547 T C 2.200 176.585 174.700 -0.525 0.000 1.037 547 T CA 0.980 62.898 62.100 -0.304 0.000 1.144 547 T CB -0.439 68.273 68.868 -0.258 0.000 0.864 547 T HN 0.020 nan 8.240 nan 0.000 0.444 548 V N -0.236 119.321 119.914 -0.595 0.000 2.295 548 V HA -0.178 3.970 4.120 0.047 0.000 0.246 548 V C 2.156 177.913 176.094 -0.562 0.000 1.049 548 V CA 1.462 63.227 62.300 -0.891 0.000 1.024 548 V CB -0.916 30.520 31.823 -0.645 0.000 0.648 548 V HN 0.561 nan 8.190 nan 0.000 0.447 549 W N 0.497 121.607 121.300 -0.316 0.000 2.381 549 W HA -0.080 4.601 4.660 0.036 0.000 0.301 549 W C 2.505 178.918 176.519 -0.177 0.000 1.205 549 W CA 1.292 58.520 57.345 -0.196 0.000 1.285 549 W CB -0.344 29.025 29.460 -0.152 0.000 1.133 549 W HN 0.232 nan 8.180 nan 0.000 0.521 550 E N -0.505 119.707 120.200 0.019 0.000 2.418 550 E HA -0.077 4.302 4.350 0.047 0.000 0.197 550 E C 0.887 177.447 176.600 -0.067 0.000 1.026 550 E CA 0.579 56.964 56.400 -0.025 0.000 0.862 550 E CB -0.177 29.495 29.700 -0.047 0.000 0.799 550 E HN 0.309 nan 8.360 nan 0.000 0.518 551 N N 0.647 119.271 118.700 -0.126 0.000 2.291 551 N HA 0.040 4.808 4.740 0.047 0.000 0.244 551 N C -0.540 174.940 175.510 -0.050 0.000 1.216 551 N CA 0.252 53.245 53.050 -0.096 0.000 0.879 551 N CB 1.373 39.883 38.487 0.038 0.000 1.167 551 N HN 0.055 nan 8.380 nan 0.000 0.515 552 T N -2.763 111.746 114.554 -0.074 0.000 2.883 552 T HA 0.351 4.730 4.350 0.047 0.000 0.296 552 T C 0.038 174.716 174.700 -0.037 0.000 1.117 552 T CA -0.546 61.537 62.100 -0.028 0.000 1.006 552 T CB 1.708 70.536 68.868 -0.067 0.000 1.191 552 T HN -0.060 nan 8.240 nan 0.000 0.508 553 N N 0.141 118.832 118.700 -0.015 0.000 2.721 553 N HA -0.146 4.623 4.740 0.047 0.000 0.249 553 N C 1.103 176.606 175.510 -0.012 0.000 1.072 553 N CA 2.027 55.070 53.050 -0.012 0.000 0.710 553 N CB -1.563 36.915 38.487 -0.015 0.000 0.993 553 N HN 1.783 nan 8.380 nan 0.000 0.547 554 G N -1.285 107.499 108.800 -0.026 0.000 2.162 554 G HA2 -0.377 3.612 3.960 0.047 0.000 0.260 554 G HA3 -0.377 3.612 3.960 0.047 0.000 0.260 554 G C 0.786 175.664 174.900 -0.036 0.000 0.976 554 G CA 0.553 45.633 45.100 -0.033 0.000 0.655 554 G HN 0.451 nan 8.290 nan 0.000 0.533 555 E N -0.056 120.124 120.200 -0.033 0.000 2.268 555 E HA 0.054 4.432 4.350 0.047 0.000 0.195 555 E C 1.215 177.783 176.600 -0.052 0.000 0.995 555 E CA 1.150 57.534 56.400 -0.028 0.000 0.836 555 E CB 0.160 29.855 29.700 -0.008 0.000 0.763 555 E HN 0.507 nan 8.360 nan 0.000 0.491 556 S N -0.203 115.443 115.700 -0.090 0.000 2.502 556 S HA 0.233 4.732 4.470 0.047 0.000 0.304 556 S C 0.665 175.177 174.600 -0.147 0.000 1.097 556 S CA -0.451 57.671 58.200 -0.130 0.000 1.045 556 S CB 1.313 64.384 63.200 -0.215 0.000 1.019 556 S HN 0.102 nan 8.310 nan 0.000 0.481 557 T N 1.781 116.267 114.554 -0.114 0.000 3.086 557 T HA 0.427 4.805 4.350 0.047 0.000 0.250 557 T C 0.786 175.415 174.700 -0.118 0.000 1.074 557 T CA 0.211 62.253 62.100 -0.096 0.000 0.988 557 T CB -0.141 68.696 68.868 -0.051 0.000 0.988 557 T HN 0.806 nan 8.240 nan 0.000 0.530 558 A N 2.702 125.412 122.820 -0.183 0.000 2.565 558 A HA 0.245 4.593 4.320 0.047 0.000 0.237 558 A C 1.320 178.749 177.584 -0.258 0.000 1.053 558 A CA 0.201 52.113 52.037 -0.208 0.000 0.755 558 A CB -0.154 18.659 19.000 -0.312 0.000 0.980 558 A HN 0.646 nan 8.150 nan 0.000 0.506 559 D N 1.904 122.262 120.400 -0.070 0.000 2.192 559 D HA -0.314 4.355 4.640 0.047 0.000 0.189 559 D C 1.514 177.830 176.300 0.027 0.000 1.007 559 D CA 2.141 56.150 54.000 0.015 0.000 0.859 559 D CB -0.474 40.397 40.800 0.117 0.000 0.936 559 D HN 0.873 nan 8.370 nan 0.000 0.447 560 W N 0.408 121.742 121.300 0.056 0.000 2.584 560 W HA 0.385 5.070 4.660 0.042 0.000 0.264 560 W C 1.523 178.084 176.519 0.070 0.000 1.264 560 W CA 0.527 57.908 57.345 0.060 0.000 1.306 560 W CB -0.419 29.083 29.460 0.070 0.000 1.110 560 W HN 0.158 nan 8.180 nan 0.000 0.606 561 A N 0.934 123.324 122.820 -0.717 0.000 2.197 561 A HA 0.098 4.446 4.320 0.047 0.000 0.210 561 A C 1.998 179.419 177.584 -0.271 0.000 1.180 561 A CA 0.194 51.840 52.037 -0.651 0.000 0.846 561 A CB -0.271 18.006 19.000 -1.205 0.000 0.884 561 A HN 0.120 nan 8.150 nan 0.000 0.487 562 K N 0.623 120.896 120.400 -0.212 0.000 2.071 562 K HA -0.187 4.162 4.320 0.047 0.000 0.217 562 K C 0.880 177.450 176.600 -0.049 0.000 1.054 562 K CA 1.921 58.145 56.287 -0.105 0.000 0.937 562 K CB -0.121 32.340 32.500 -0.065 0.000 0.719 562 K HN 0.372 nan 8.250 nan 0.000 0.454 563 N N 0.362 119.052 118.700 -0.017 0.000 2.270 563 N HA 0.074 4.842 4.740 0.047 0.000 0.198 563 N C -0.400 175.133 175.510 0.039 0.000 1.117 563 N CA 0.192 53.248 53.050 0.011 0.000 0.845 563 N CB 0.313 38.810 38.487 0.017 0.000 0.980 563 N HN 0.103 nan 8.380 nan 0.000 0.486 564 L N 1.114 122.375 121.223 0.064 0.000 2.367 564 L HA 0.201 4.570 4.340 0.047 0.000 0.275 564 L C 0.785 177.740 176.870 0.141 0.000 1.129 564 L CA 0.105 55.043 54.840 0.163 0.000 0.839 564 L CB 0.638 42.863 42.059 0.276 0.000 1.133 564 L HN -0.252 nan 8.230 nan 0.000 0.453 565 K N 3.358 123.858 120.400 0.165 0.000 2.292 565 K HA 0.294 4.642 4.320 0.047 0.000 0.257 565 K C 0.684 177.393 176.600 0.183 0.000 0.940 565 K CA -0.576 55.772 56.287 0.101 0.000 0.811 565 K CB 1.815 34.336 32.500 0.036 0.000 1.120 565 K HN 0.492 nan 8.250 nan 0.000 0.428 566 R N 1.117 121.652 120.500 0.059 0.000 2.133 566 R HA -0.154 4.214 4.340 0.047 0.000 0.247 566 R C 1.349 177.690 176.300 0.069 0.000 1.151 566 R CA 1.462 57.561 56.100 -0.001 0.000 0.971 566 R CB 0.170 30.290 30.300 -0.301 0.000 0.866 566 R HN 0.568 nan 8.270 nan 0.000 0.447 567 E N 0.536 120.745 120.200 0.016 0.000 2.338 567 E HA -0.142 4.236 4.350 0.047 0.000 0.197 567 E C 0.643 177.229 176.600 -0.023 0.000 1.007 567 E CA 0.893 57.291 56.400 -0.002 0.000 0.849 567 E CB -0.025 29.665 29.700 -0.017 0.000 0.774 567 E HN 0.293 nan 8.360 nan 0.000 0.506 568 D N -0.727 119.637 120.400 -0.059 0.000 2.363 568 D HA -0.011 4.658 4.640 0.047 0.000 0.226 568 D C -0.206 175.790 176.300 -0.507 0.000 1.020 568 D CA 0.352 54.186 54.000 -0.276 0.000 0.892 568 D CB -0.097 40.485 40.800 -0.363 0.000 0.900 568 D HN 0.051 nan 8.370 nan 0.000 0.531 569 F N 0.251 120.196 119.950 -0.008 0.000 2.546 569 F HA 0.476 5.021 4.527 0.030 0.000 0.320 569 F C 0.711 176.511 175.800 -0.000 0.000 1.076 569 F CA -0.975 57.033 58.000 0.013 0.000 0.928 569 F CB 1.650 40.686 39.000 0.060 0.000 1.189 569 F HN -0.510 nan 8.300 nan 0.000 0.465 570 R N 2.075 122.699 120.500 0.206 0.000 2.744 570 R HA 0.576 4.945 4.340 0.047 0.000 0.279 570 R C -1.305 175.078 176.300 0.137 0.000 0.977 570 R CA -0.943 55.234 56.100 0.129 0.000 0.906 570 R CB 2.244 32.591 30.300 0.078 0.000 1.197 570 R HN 0.633 nan 8.270 nan 0.000 0.463 571 L N 3.196 124.485 121.223 0.110 0.000 2.312 571 L HA 0.468 4.836 4.340 0.047 0.000 0.281 571 L C 0.190 177.125 176.870 0.108 0.000 1.070 571 L CA -0.686 54.219 54.840 0.108 0.000 0.805 571 L CB 0.713 42.830 42.059 0.097 0.000 1.174 571 L HN 0.265 nan 8.230 nan 0.000 0.434 572 L N 2.744 124.050 121.223 0.138 0.000 2.265 572 L HA 0.337 4.706 4.340 0.047 0.000 0.288 572 L C -0.367 176.573 176.870 0.116 0.000 1.058 572 L CA -0.464 54.485 54.840 0.182 0.000 0.809 572 L CB 1.119 43.369 42.059 0.320 0.000 1.179 572 L HN 0.697 nan 8.230 nan 0.000 0.429 573 c N 3.176 121.812 118.600 0.060 0.000 2.351 573 c HA 0.282 4.881 4.570 0.047 0.000 0.359 573 c C 1.933 175.942 174.090 -0.135 0.000 1.193 573 c CA -0.802 55.492 56.329 -0.059 0.000 2.270 573 c CB 1.168 43.647 42.510 -0.053 0.000 2.369 573 c HN 0.814 nan 8.230 nan 0.000 0.553 574 L N 1.459 122.501 121.223 -0.302 0.000 2.275 574 L HA -0.085 4.283 4.340 0.047 0.000 0.215 574 L C 1.928 178.687 176.870 -0.185 0.000 1.119 574 L CA 1.253 55.821 54.840 -0.454 0.000 0.790 574 L CB -0.389 41.391 42.059 -0.467 0.000 0.919 574 L HN 0.818 nan 8.230 nan 0.000 0.443 575 D N -0.415 119.928 120.400 -0.096 0.000 2.323 575 D HA 0.018 4.686 4.640 0.047 0.000 0.239 575 D C 1.389 177.709 176.300 0.034 0.000 1.129 575 D CA 0.682 54.666 54.000 -0.025 0.000 0.865 575 D CB 0.074 40.853 40.800 -0.035 0.000 0.913 575 D HN 0.237 nan 8.370 nan 0.000 0.517 576 G N 0.151 109.002 108.800 0.084 0.000 2.179 576 G HA2 -0.280 3.709 3.960 0.047 0.000 0.260 576 G HA3 -0.280 3.709 3.960 0.047 0.000 0.260 576 G C 0.494 175.455 174.900 0.102 0.000 0.977 576 G CA 0.654 45.834 45.100 0.134 0.000 0.641 576 G HN 0.791 nan 8.290 nan 0.000 0.533 577 T N -2.032 112.564 114.554 0.069 0.000 2.912 577 T HA 0.772 5.151 4.350 0.047 0.000 0.280 577 T C 0.051 174.792 174.700 0.067 0.000 0.989 577 T CA -0.652 61.481 62.100 0.055 0.000 0.995 577 T CB 2.017 70.903 68.868 0.030 0.000 1.077 577 T HN 0.424 nan 8.240 nan 0.000 0.531 578 R N 0.609 121.144 120.500 0.058 0.000 2.494 578 R HA 0.589 4.958 4.340 0.047 0.000 0.305 578 R C -0.413 175.916 176.300 0.048 0.000 0.959 578 R CA -0.772 55.365 56.100 0.062 0.000 0.864 578 R CB 1.828 32.163 30.300 0.059 0.000 1.159 578 R HN 0.568 nan 8.270 nan 0.000 0.446 579 K N 2.681 123.112 120.400 0.052 0.000 2.340 579 K HA 0.471 4.820 4.320 0.047 0.000 0.244 579 K C -2.575 174.059 176.600 0.056 0.000 0.973 579 K CA -2.298 54.018 56.287 0.047 0.000 0.828 579 K CB 1.906 34.431 32.500 0.042 0.000 1.226 579 K HN 0.232 nan 8.250 nan 0.000 0.437 580 P HA -0.115 nan 4.420 nan 0.000 0.267 580 P C 0.856 178.197 177.300 0.068 0.000 1.201 580 P CA -0.140 62.991 63.100 0.051 0.000 0.775 580 P CB 0.411 32.139 31.700 0.045 0.000 0.854 581 V N -0.302 119.636 119.914 0.040 0.000 3.305 581 V HA -0.137 4.011 4.120 0.047 0.000 0.269 581 V C 1.493 177.711 176.094 0.207 0.000 1.157 581 V CA 2.051 64.379 62.300 0.047 0.000 1.157 581 V CB -2.064 29.678 31.823 -0.134 0.000 0.772 581 V HN 0.634 nan 8.190 nan 0.000 0.498 582 T N -2.219 112.460 114.554 0.210 0.000 3.085 582 T HA 0.045 4.423 4.350 0.047 0.000 0.263 582 T C 1.135 175.962 174.700 0.212 0.000 1.127 582 T CA 0.867 63.169 62.100 0.336 0.000 1.103 582 T CB -0.269 68.745 68.868 0.243 0.000 0.921 582 T HN 0.532 nan 8.240 nan 0.000 0.510 583 E N 0.805 121.097 120.200 0.153 0.000 2.423 583 E HA 0.503 4.881 4.350 0.047 0.000 0.198 583 E C 1.653 178.319 176.600 0.111 0.000 1.038 583 E CA 0.076 56.539 56.400 0.105 0.000 1.011 583 E CB 0.041 29.784 29.700 0.070 0.000 1.118 583 E HN 0.620 nan 8.360 nan 0.000 0.451 584 A N 0.542 123.452 122.820 0.151 0.000 1.972 584 A HA -0.246 4.102 4.320 0.047 0.000 0.219 584 A C 2.126 179.847 177.584 0.228 0.000 1.169 584 A CA 1.344 53.483 52.037 0.170 0.000 0.635 584 A CB -0.277 18.828 19.000 0.175 0.000 0.810 584 A HN 0.256 nan 8.150 nan 0.000 0.446 585 Q N 0.102 119.997 119.800 0.159 0.000 2.297 585 Q HA -0.150 4.218 4.340 0.047 0.000 0.208 585 Q C 1.777 177.882 176.000 0.175 0.000 0.981 585 Q CA 1.757 57.667 55.803 0.177 0.000 0.876 585 Q CB -0.086 28.696 28.738 0.072 0.000 0.921 585 Q HN 0.799 nan 8.270 nan 0.000 0.446 586 S N -2.669 113.068 115.700 0.060 0.000 2.559 586 S HA 0.136 4.635 4.470 0.047 0.000 0.226 586 S C 0.325 174.834 174.600 -0.153 0.000 1.000 586 S CA -0.415 57.752 58.200 -0.054 0.000 0.948 586 S CB 0.736 63.922 63.200 -0.023 0.000 0.870 586 S HN 0.309 nan 8.310 nan 0.000 0.497 587 c N 4.403 122.932 118.600 -0.120 0.000 3.370 587 c HA 0.498 5.096 4.570 0.047 0.000 0.190 587 c C -0.293 173.758 174.090 -0.066 0.000 1.647 587 c CA -0.561 55.698 56.329 -0.117 0.000 1.277 587 c CB -1.291 41.210 42.510 -0.016 0.000 2.037 587 c HN 0.731 nan 8.230 nan 0.000 0.537 588 H N 0.071 119.123 119.070 -0.029 0.000 2.771 588 H HA 0.483 5.073 4.556 0.057 0.000 0.367 588 H C 0.150 175.430 175.328 -0.081 0.000 1.172 588 H CA -0.888 55.142 56.048 -0.029 0.000 1.186 588 H CB 0.929 30.677 29.762 -0.022 0.000 1.790 588 H HN 0.278 nan 8.280 nan 0.000 0.556 589 L N -0.049 121.226 121.223 0.086 0.000 2.416 589 L HA 0.406 4.774 4.340 0.047 0.000 0.216 589 L C 0.844 177.730 176.870 0.026 0.000 1.098 589 L CA 0.770 55.586 54.840 -0.041 0.000 0.840 589 L CB 0.098 42.131 42.059 -0.045 0.000 0.981 589 L HN 0.782 nan 8.230 nan 0.000 0.462 590 A N -0.838 122.051 122.820 0.114 0.000 2.522 590 A HA 0.551 4.899 4.320 0.047 0.000 0.291 590 A C -1.475 176.029 177.584 -0.133 0.000 1.039 590 A CA -0.505 51.544 52.037 0.021 0.000 0.643 590 A CB 0.870 19.828 19.000 -0.071 0.000 1.310 590 A HN -0.248 nan 8.150 nan 0.000 0.436 591 V N 1.016 120.796 119.914 -0.224 0.000 2.394 591 V HA 0.645 4.793 4.120 0.047 0.000 0.282 591 V C 0.702 176.551 176.094 -0.407 0.000 1.031 591 V CA 0.149 62.249 62.300 -0.333 0.000 0.881 591 V CB 0.986 32.637 31.823 -0.287 0.000 0.982 591 V HN 1.568 nan 8.190 nan 0.000 0.451 592 A N 8.004 130.460 122.820 -0.607 0.000 2.306 592 A HA 0.856 5.204 4.320 0.047 0.000 0.314 592 A C -2.457 174.716 177.584 -0.686 0.000 1.164 592 A CA -1.832 49.714 52.037 -0.818 0.000 0.822 592 A CB 0.732 19.006 19.000 -1.210 0.000 1.130 592 A HN 0.629 nan 8.150 nan 0.000 0.496 593 P HA 0.070 nan 4.420 nan 0.000 0.271 593 P C -0.573 176.770 177.300 0.072 0.000 1.216 593 P CA -0.370 62.596 63.100 -0.223 0.000 0.776 593 P CB 0.437 32.000 31.700 -0.228 0.000 0.881 594 N N 1.280 120.115 118.700 0.226 0.000 2.374 594 N HA -0.018 4.750 4.740 0.047 0.000 0.241 594 N C 0.517 176.411 175.510 0.640 0.000 1.262 594 N CA 0.269 53.606 53.050 0.478 0.000 0.880 594 N CB -0.304 38.381 38.487 0.330 0.000 1.105 594 N HN 0.466 nan 8.380 nan 0.000 0.438 595 H N -0.162 119.162 119.070 0.424 0.000 2.948 595 H HA 0.284 4.868 4.556 0.047 0.000 0.351 595 H C -0.121 175.389 175.328 0.304 0.000 1.079 595 H CA -0.184 56.076 56.048 0.352 0.000 1.407 595 H CB 0.554 30.493 29.762 0.296 0.000 1.373 595 H HN 0.527 nan 8.280 nan 0.000 0.605 596 A N 2.821 125.842 122.820 0.334 0.000 2.515 596 A HA 0.378 4.726 4.320 0.047 0.000 0.298 596 A C -0.685 176.999 177.584 0.167 0.000 1.059 596 A CA -0.745 51.402 52.037 0.183 0.000 0.698 596 A CB 1.233 20.160 19.000 -0.122 0.000 1.289 596 A HN 0.456 nan 8.150 nan 0.000 0.404 597 V N 2.110 122.149 119.914 0.208 0.000 2.529 597 V HA 0.366 4.514 4.120 0.047 0.000 0.292 597 V C 0.650 176.776 176.094 0.054 0.000 1.028 597 V CA 0.270 62.685 62.300 0.192 0.000 1.074 597 V CB 0.614 32.652 31.823 0.358 0.000 0.958 597 V HN 1.131 nan 8.190 nan 0.000 0.481 598 V N 2.737 122.641 119.914 -0.017 0.000 2.919 598 V HA 1.069 5.217 4.120 0.047 0.000 0.316 598 V C -0.192 175.857 176.094 -0.075 0.000 1.077 598 V CA -0.113 62.163 62.300 -0.040 0.000 0.977 598 V CB 2.108 33.907 31.823 -0.040 0.000 1.039 598 V HN 1.049 nan 8.190 nan 0.000 0.441 599 S N 2.191 117.863 115.700 -0.046 0.000 2.656 599 S HA 0.627 5.125 4.470 0.047 0.000 0.273 599 S C -0.603 173.977 174.600 -0.032 0.000 1.168 599 S CA -1.165 57.005 58.200 -0.050 0.000 0.817 599 S CB 1.540 64.733 63.200 -0.012 0.000 1.146 599 S HN 1.015 nan 8.310 nan 0.000 0.475 600 R N 0.800 121.282 120.500 -0.031 0.000 2.623 600 R HA 0.206 4.574 4.340 0.047 0.000 0.271 600 R C 1.643 177.945 176.300 0.003 0.000 1.043 600 R CA 0.624 56.712 56.100 -0.019 0.000 1.083 600 R CB 0.488 30.775 30.300 -0.022 0.000 0.974 600 R HN 0.817 nan 8.270 nan 0.000 0.436 601 S N 1.897 117.601 115.700 0.007 0.000 2.374 601 S HA -0.180 4.319 4.470 0.047 0.000 0.227 601 S C 1.299 175.915 174.600 0.027 0.000 1.037 601 S CA 1.980 60.193 58.200 0.021 0.000 1.024 601 S CB -0.158 63.055 63.200 0.022 0.000 0.861 601 S HN 0.797 nan 8.310 nan 0.000 0.456 602 D N -0.203 120.208 120.400 0.018 0.000 2.378 602 D HA -0.084 4.584 4.640 0.047 0.000 0.222 602 D C 1.507 177.825 176.300 0.030 0.000 0.980 602 D CA 0.475 54.487 54.000 0.020 0.000 0.907 602 D CB -0.287 40.518 40.800 0.007 0.000 0.899 602 D HN 0.364 nan 8.370 nan 0.000 0.527 603 R N -0.227 120.297 120.500 0.040 0.000 2.437 603 R HA 0.359 4.727 4.340 0.047 0.000 0.257 603 R C 1.861 178.224 176.300 0.105 0.000 0.927 603 R CA 0.490 56.633 56.100 0.072 0.000 1.078 603 R CB 0.247 30.582 30.300 0.059 0.000 1.161 603 R HN 0.186 nan 8.270 nan 0.000 0.529 604 A N 1.410 124.277 122.820 0.078 0.000 1.883 604 A HA -0.141 4.207 4.320 0.047 0.000 0.217 604 A C 2.263 179.908 177.584 0.102 0.000 1.186 604 A CA 2.052 54.137 52.037 0.081 0.000 0.624 604 A CB -0.403 18.634 19.000 0.061 0.000 0.822 604 A HN 0.277 nan 8.150 nan 0.000 0.444 605 A N -1.903 120.981 122.820 0.107 0.000 1.969 605 A HA -0.164 4.184 4.320 0.047 0.000 0.218 605 A C 2.122 179.791 177.584 0.141 0.000 1.169 605 A CA 1.587 53.690 52.037 0.109 0.000 0.635 605 A CB -0.854 18.204 19.000 0.097 0.000 0.810 605 A HN 0.761 nan 8.150 nan 0.000 0.445 606 H N -0.407 118.706 119.070 0.071 0.000 2.333 606 H HA -0.066 4.519 4.556 0.047 0.000 0.302 606 H C 2.080 177.475 175.328 0.111 0.000 1.075 606 H CA 1.830 57.929 56.048 0.086 0.000 1.348 606 H CB 0.163 29.972 29.762 0.078 0.000 1.393 606 H HN 0.240 nan 8.280 nan 0.000 0.509 607 V N 1.305 121.298 119.914 0.132 0.000 2.332 607 V HA -0.250 3.898 4.120 0.047 0.000 0.248 607 V C 2.471 178.640 176.094 0.125 0.000 1.055 607 V CA 2.193 64.570 62.300 0.128 0.000 1.038 607 V CB -0.584 31.333 31.823 0.158 0.000 0.651 607 V HN 0.472 nan 8.190 nan 0.000 0.450 608 E N -0.195 120.071 120.200 0.111 0.000 2.038 608 E HA -0.321 4.058 4.350 0.047 0.000 0.195 608 E C 2.361 179.011 176.600 0.082 0.000 1.000 608 E CA 1.873 58.338 56.400 0.109 0.000 0.803 608 E CB -0.215 29.540 29.700 0.092 0.000 0.750 608 E HN 0.672 nan 8.360 nan 0.000 0.448 609 Q N 0.462 120.282 119.800 0.035 0.000 2.030 609 Q HA -0.176 4.192 4.340 0.047 0.000 0.204 609 Q C 2.270 178.278 176.000 0.013 0.000 0.986 609 Q CA 2.091 57.900 55.803 0.009 0.000 0.843 609 Q CB -0.098 28.625 28.738 -0.026 0.000 0.904 609 Q HN 0.275 nan 8.270 nan 0.000 0.420 610 V N 1.516 121.405 119.914 -0.041 0.000 2.287 610 V HA -0.295 3.853 4.120 0.047 0.000 0.248 610 V C 2.565 178.744 176.094 0.141 0.000 1.053 610 V CA 1.716 64.028 62.300 0.019 0.000 1.027 610 V CB -0.611 31.189 31.823 -0.039 0.000 0.646 610 V HN 0.376 nan 8.190 nan 0.000 0.447 611 L N -0.912 120.419 121.223 0.181 0.000 2.056 611 L HA -0.171 4.198 4.340 0.047 0.000 0.207 611 L C 2.436 179.399 176.870 0.156 0.000 1.078 611 L CA 1.425 56.405 54.840 0.234 0.000 0.749 611 L CB -0.458 41.783 42.059 0.304 0.000 0.901 611 L HN 0.316 nan 8.230 nan 0.000 0.433 612 L N -0.906 120.395 121.223 0.129 0.000 2.013 612 L HA -0.307 4.061 4.340 0.047 0.000 0.212 612 L C 2.700 179.630 176.870 0.100 0.000 1.073 612 L CA 1.522 56.421 54.840 0.098 0.000 0.753 612 L CB -0.780 41.329 42.059 0.083 0.000 0.890 612 L HN 0.347 nan 8.230 nan 0.000 0.432 613 H N -0.347 118.726 119.070 0.007 0.000 2.357 613 H HA -0.137 4.448 4.556 0.047 0.000 0.301 613 H C 2.318 177.631 175.328 -0.024 0.000 1.082 613 H CA 1.393 57.425 56.048 -0.027 0.000 1.342 613 H CB 0.103 29.834 29.762 -0.051 0.000 1.389 613 H HN 0.187 nan 8.280 nan 0.000 0.511 614 Q N 0.290 120.057 119.800 -0.055 0.000 2.135 614 Q HA -0.193 4.176 4.340 0.047 0.000 0.204 614 Q C 2.333 178.277 176.000 -0.093 0.000 0.981 614 Q CA 1.905 57.713 55.803 0.008 0.000 0.856 614 Q CB -0.299 28.664 28.738 0.374 0.000 0.902 614 Q HN 0.875 nan 8.270 nan 0.000 0.425 615 Q N -0.809 118.934 119.800 -0.095 0.000 2.245 615 Q HA 0.085 4.454 4.340 0.047 0.000 0.201 615 Q C 1.878 177.786 176.000 -0.152 0.000 0.955 615 Q CA 1.054 56.768 55.803 -0.148 0.000 0.870 615 Q CB -0.209 28.508 28.738 -0.036 0.000 0.945 615 Q HN 0.195 nan 8.270 nan 0.000 0.461 616 A N 1.461 124.194 122.820 -0.145 0.000 1.972 616 A HA -0.078 4.270 4.320 0.047 0.000 0.219 616 A C 2.058 179.487 177.584 -0.259 0.000 1.169 616 A CA 1.182 53.132 52.037 -0.145 0.000 0.635 616 A CB -0.466 18.492 19.000 -0.071 0.000 0.810 616 A HN 0.420 nan 8.150 nan 0.000 0.446 617 L N -3.009 117.939 121.223 -0.460 0.000 2.145 617 L HA 0.082 4.450 4.340 0.047 0.000 0.201 617 L C 1.550 177.981 176.870 -0.732 0.000 1.075 617 L CA 0.884 55.281 54.840 -0.739 0.000 0.773 617 L CB -0.220 41.083 42.059 -1.260 0.000 0.936 617 L HN 0.387 nan 8.230 nan 0.000 0.451 618 F N -0.464 119.363 119.950 -0.205 0.000 2.706 618 F HA 0.349 4.904 4.527 0.047 0.000 0.313 618 F C 1.499 177.012 175.800 -0.478 0.000 1.096 618 F CA -0.670 57.157 58.000 -0.289 0.000 1.219 618 F CB -0.657 38.193 39.000 -0.250 0.000 1.051 618 F HN -0.127 nan 8.300 nan 0.000 0.568 619 G N 0.198 108.828 108.800 -0.283 0.000 2.525 619 G HA2 0.047 4.035 3.960 0.047 0.000 0.276 619 G HA3 0.047 4.035 3.960 0.047 0.000 0.276 619 G C 1.233 176.082 174.900 -0.085 0.000 1.388 619 G CA -0.290 44.655 45.100 -0.258 0.000 1.050 619 G HN 0.064 nan 8.290 nan 0.000 0.520 620 K N -0.489 119.957 120.400 0.076 0.000 2.032 620 K HA -0.100 4.248 4.320 0.047 0.000 0.209 620 K C 1.153 177.745 176.600 -0.013 0.000 1.048 620 K CA 1.614 57.928 56.287 0.046 0.000 0.927 620 K CB -0.229 32.301 32.500 0.051 0.000 0.712 620 K HN 0.493 nan 8.250 nan 0.000 0.441 621 N N 0.018 118.704 118.700 -0.022 0.000 2.458 621 N HA 0.136 4.905 4.740 0.047 0.000 0.274 621 N C -0.454 175.023 175.510 -0.055 0.000 1.242 621 N CA -0.524 52.505 53.050 -0.035 0.000 0.904 621 N CB 1.289 39.759 38.487 -0.028 0.000 1.206 621 N HN 0.120 nan 8.380 nan 0.000 0.510 622 G N 0.309 109.062 108.800 -0.078 0.000 2.527 622 G HA2 0.014 4.002 3.960 0.047 0.000 0.248 622 G HA3 0.014 4.002 3.960 0.047 0.000 0.248 622 G C 0.840 175.672 174.900 -0.114 0.000 1.231 622 G CA -0.358 44.668 45.100 -0.123 0.000 0.838 622 G HN 0.177 nan 8.290 nan 0.000 0.570 623 K N 0.581 120.895 120.400 -0.144 0.000 2.107 623 K HA -0.168 4.181 4.320 0.047 0.000 0.211 623 K C 1.314 177.863 176.600 -0.085 0.000 1.049 623 K CA 1.823 58.041 56.287 -0.115 0.000 0.927 623 K CB 0.060 32.473 32.500 -0.145 0.000 0.714 623 K HN 0.395 nan 8.250 nan 0.000 0.452 624 N N -0.698 117.938 118.700 -0.107 0.000 2.203 624 N HA 0.023 4.791 4.740 0.047 0.000 0.207 624 N C -0.508 175.059 175.510 0.095 0.000 1.130 624 N CA 0.069 53.132 53.050 0.022 0.000 0.861 624 N CB 0.409 38.953 38.487 0.094 0.000 1.005 624 N HN 0.104 nan 8.380 nan 0.000 0.507 625 c N 2.157 120.767 118.600 0.016 0.000 2.369 625 c HA 0.544 5.142 4.570 0.047 0.000 0.322 625 c C -1.823 172.250 174.090 -0.029 0.000 1.258 625 c CA -1.718 54.605 56.329 -0.010 0.000 1.487 625 c CB 1.338 43.807 42.510 -0.068 0.000 2.165 625 c HN 0.154 nan 8.230 nan 0.000 0.483 626 P HA 0.151 nan 4.420 nan 0.000 0.261 626 P C 0.704 178.008 177.300 0.006 0.000 1.352 626 P CA 0.421 63.505 63.100 -0.026 0.000 0.891 626 P CB 0.096 31.776 31.700 -0.033 0.000 1.383 627 D N 1.130 121.544 120.400 0.023 0.000 2.084 627 D HA -0.175 4.493 4.640 0.047 0.000 0.194 627 D C 1.422 177.762 176.300 0.066 0.000 0.990 627 D CA 1.502 55.524 54.000 0.037 0.000 0.826 627 D CB -0.168 40.651 40.800 0.031 0.000 0.971 627 D HN 0.261 nan 8.370 nan 0.000 0.453 628 K N -1.529 118.939 120.400 0.114 0.000 2.286 628 K HA 0.206 4.555 4.320 0.047 0.000 0.203 628 K C -0.061 176.676 176.600 0.228 0.000 1.078 628 K CA -0.098 56.285 56.287 0.160 0.000 0.957 628 K CB 1.241 33.857 32.500 0.195 0.000 1.018 628 K HN 0.072 nan 8.250 nan 0.000 0.484 629 F N 0.447 120.428 119.950 0.052 0.000 2.622 629 F HA 0.287 4.843 4.527 0.048 0.000 0.318 629 F C -1.881 173.892 175.800 -0.046 0.000 1.135 629 F CA -1.216 56.742 58.000 -0.072 0.000 1.015 629 F CB 1.288 40.113 39.000 -0.292 0.000 1.275 629 F HN -0.105 nan 8.300 nan 0.000 0.457 630 c N 7.209 125.258 118.600 -0.919 0.000 2.301 630 c HA 0.365 4.963 4.570 0.047 0.000 0.323 630 c C 1.665 174.978 174.090 -1.295 0.000 1.265 630 c CA -0.733 55.110 56.329 -0.810 0.000 1.503 630 c CB 0.518 42.775 42.510 -0.423 0.000 2.195 630 c HN 1.040 nan 8.230 nan 0.000 0.477 631 L N 1.446 121.949 121.223 -1.200 0.000 2.079 631 L HA -0.080 4.289 4.340 0.047 0.000 0.210 631 L C 1.179 177.566 176.870 -0.806 0.000 1.081 631 L CA 1.969 56.085 54.840 -1.207 0.000 0.752 631 L CB -0.104 41.045 42.059 -1.516 0.000 0.896 631 L HN 0.693 nan 8.230 nan 0.000 0.433 632 F N -0.532 119.176 119.950 -0.403 0.000 2.645 632 F HA 0.206 4.762 4.527 0.049 0.000 0.300 632 F C 0.519 176.217 175.800 -0.170 0.000 1.115 632 F CA -0.339 57.515 58.000 -0.243 0.000 1.355 632 F CB -0.289 38.565 39.000 -0.243 0.000 1.026 632 F HN -0.175 nan 8.300 nan 0.000 0.536 633 K N 0.165 120.498 120.400 -0.111 0.000 2.267 633 K HA 0.662 5.010 4.320 0.047 0.000 0.246 633 K C 0.471 177.035 176.600 -0.060 0.000 0.954 633 K CA -0.381 55.861 56.287 -0.075 0.000 0.824 633 K CB 1.754 34.185 32.500 -0.114 0.000 1.167 633 K HN -0.046 nan 8.250 nan 0.000 0.431 634 S N -0.888 114.814 115.700 0.004 0.000 2.663 634 S HA 0.064 4.563 4.470 0.047 0.000 0.215 634 S C -0.814 173.820 174.600 0.057 0.000 0.758 634 S CA -0.689 57.535 58.200 0.040 0.000 0.967 634 S CB -0.617 62.630 63.200 0.079 0.000 1.586 634 S HN 0.629 nan 8.310 nan 0.000 0.506 635 E N 1.102 121.324 120.200 0.037 0.000 2.197 635 E HA -0.227 4.152 4.350 0.047 0.000 0.184 635 E C 0.278 176.920 176.600 0.069 0.000 1.439 635 E CA 0.746 57.172 56.400 0.042 0.000 0.688 635 E CB -2.114 27.612 29.700 0.042 0.000 1.090 635 E HN 0.767 nan 8.360 nan 0.000 0.341 636 T N -1.670 112.924 114.554 0.067 0.000 6.974 636 T HA -0.289 4.089 4.350 0.047 0.000 0.287 636 T C 0.833 175.621 174.700 0.148 0.000 2.146 636 T CA 2.166 64.322 62.100 0.093 0.000 3.451 636 T CB -0.496 68.421 68.868 0.082 0.000 1.630 636 T HN 0.457 nan 8.240 nan 0.000 1.173 637 K N 0.554 121.041 120.400 0.146 0.000 2.367 637 K HA 0.277 4.626 4.320 0.047 0.000 0.194 637 K C 0.707 177.420 176.600 0.188 0.000 1.027 637 K CA 0.486 56.879 56.287 0.177 0.000 1.075 637 K CB 0.088 32.682 32.500 0.157 0.000 0.845 637 K HN 0.646 nan 8.250 nan 0.000 0.529 638 N N 1.594 120.396 118.700 0.170 0.000 2.705 638 N HA -0.189 4.579 4.740 0.047 0.000 0.255 638 N C -1.242 174.392 175.510 0.207 0.000 1.008 638 N CA 0.060 53.225 53.050 0.192 0.000 0.742 638 N CB -1.208 37.413 38.487 0.223 0.000 0.906 638 N HN 0.170 nan 8.380 nan 0.000 0.541 639 L N 0.878 122.209 121.223 0.180 0.000 2.290 639 L HA 0.303 4.671 4.340 0.047 0.000 0.284 639 L C 1.587 178.552 176.870 0.158 0.000 1.078 639 L CA -0.521 54.418 54.840 0.166 0.000 0.815 639 L CB 0.687 42.831 42.059 0.142 0.000 1.162 639 L HN 0.353 nan 8.230 nan 0.000 0.435 640 L N 1.423 122.714 121.223 0.113 0.000 3.737 640 L HA -0.339 4.030 4.340 0.047 0.000 0.370 640 L C -0.305 176.343 176.870 -0.370 0.000 0.709 640 L CA 1.509 56.309 54.840 -0.066 0.000 2.983 640 L CB -1.192 40.807 42.059 -0.101 0.000 0.704 640 L HN 0.419 nan 8.230 nan 0.000 0.728 641 F N -0.730 119.361 119.950 0.235 0.000 2.626 641 F HA 0.463 5.018 4.527 0.046 0.000 0.311 641 F C 0.534 176.434 175.800 0.166 0.000 1.088 641 F CA -1.047 57.094 58.000 0.234 0.000 0.949 641 F CB 0.730 39.900 39.000 0.282 0.000 1.322 641 F HN -0.170 nan 8.300 nan 0.000 0.461 642 N N 1.467 120.343 118.700 0.293 0.000 2.458 642 N HA -0.008 4.760 4.740 0.047 0.000 0.258 642 N C 0.336 175.898 175.510 0.087 0.000 1.219 642 N CA 0.280 53.402 53.050 0.121 0.000 0.902 642 N CB 0.763 39.221 38.487 -0.049 0.000 1.076 642 N HN 0.580 nan 8.380 nan 0.000 0.455 643 D N 0.570 121.007 120.400 0.061 0.000 2.264 643 D HA -0.127 4.542 4.640 0.047 0.000 0.208 643 D C 1.134 177.418 176.300 -0.028 0.000 0.966 643 D CA 0.936 54.960 54.000 0.040 0.000 0.864 643 D CB -0.064 40.759 40.800 0.038 0.000 0.933 643 D HN 0.609 nan 8.370 nan 0.000 0.499 644 N N 0.086 118.737 118.700 -0.083 0.000 2.383 644 N HA -0.070 4.699 4.740 0.047 0.000 0.192 644 N C -0.224 175.177 175.510 -0.181 0.000 1.141 644 N CA 0.099 53.074 53.050 -0.125 0.000 0.851 644 N CB -0.629 37.770 38.487 -0.147 0.000 0.976 644 N HN -0.229 nan 8.380 nan 0.000 0.465 645 T N 0.909 115.315 114.554 -0.247 0.000 2.817 645 T HA -0.013 4.366 4.350 0.047 0.000 0.295 645 T C 0.921 175.302 174.700 -0.531 0.000 0.958 645 T CA -0.097 61.723 62.100 -0.467 0.000 1.157 645 T CB 1.439 69.837 68.868 -0.783 0.000 0.898 645 T HN 0.270 nan 8.240 nan 0.000 0.536 646 E N 1.043 121.015 120.200 -0.381 0.000 2.060 646 E HA 0.012 4.391 4.350 0.047 0.000 0.189 646 E C 0.852 177.281 176.600 -0.285 0.000 0.974 646 E CA 0.629 56.877 56.400 -0.253 0.000 0.808 646 E CB 0.310 29.918 29.700 -0.153 0.000 0.768 646 E HN 0.881 nan 8.360 nan 0.000 0.453 647 c N -2.167 116.212 118.600 -0.368 0.000 3.306 647 c HA 0.562 5.161 4.570 0.047 0.000 0.335 647 c C -1.057 172.872 174.090 -0.268 0.000 1.382 647 c CA -1.414 54.764 56.329 -0.250 0.000 1.254 647 c CB 0.139 42.610 42.510 -0.065 0.000 1.555 647 c HN 0.093 nan 8.230 nan 0.000 0.463 648 L N 2.310 123.479 121.223 -0.091 0.000 2.276 648 L HA 0.660 5.028 4.340 0.047 0.000 0.286 648 L C 0.703 177.591 176.870 0.031 0.000 1.061 648 L CA -0.063 54.777 54.840 -0.001 0.000 0.807 648 L CB 1.166 43.282 42.059 0.095 0.000 1.177 648 L HN 1.008 nan 8.230 nan 0.000 0.429 649 A N 4.211 127.055 122.820 0.040 0.000 2.312 649 A HA 0.554 4.902 4.320 0.047 0.000 0.326 649 A C -0.288 177.334 177.584 0.063 0.000 1.172 649 A CA -0.769 51.292 52.037 0.039 0.000 0.821 649 A CB 0.735 19.751 19.000 0.026 0.000 1.166 649 A HN 0.702 nan 8.150 nan 0.000 0.493 650 K N 1.241 121.672 120.400 0.052 0.000 2.276 650 K HA 0.242 4.590 4.320 0.047 0.000 0.259 650 K C 0.365 177.004 176.600 0.065 0.000 1.001 650 K CA -0.203 56.119 56.287 0.059 0.000 0.927 650 K CB 0.575 33.103 32.500 0.046 0.000 0.969 650 K HN 0.637 nan 8.250 nan 0.000 0.490 651 L N 0.810 122.079 121.223 0.076 0.000 2.185 651 L HA 0.116 4.485 4.340 0.047 0.000 0.198 651 L C 0.777 177.695 176.870 0.080 0.000 1.079 651 L CA 0.628 55.530 54.840 0.103 0.000 0.780 651 L CB -0.307 41.827 42.059 0.125 0.000 0.955 651 L HN 1.015 nan 8.230 nan 0.000 0.462 652 G N -0.672 108.167 108.800 0.065 0.000 3.153 652 G HA2 0.125 4.113 3.960 0.047 0.000 0.686 652 G HA3 0.125 4.113 3.960 0.047 0.000 0.686 652 G C 0.603 175.536 174.900 0.054 0.000 0.995 652 G CA -0.172 44.958 45.100 0.049 0.000 0.783 652 G HN 0.834 nan 8.290 nan 0.000 0.551 653 G N 1.686 110.513 108.800 0.046 0.000 2.159 653 G HA2 -0.115 3.873 3.960 0.047 0.000 0.256 653 G HA3 -0.115 3.873 3.960 0.047 0.000 0.256 653 G C 0.679 175.612 174.900 0.055 0.000 0.977 653 G CA 0.717 45.844 45.100 0.045 0.000 0.652 653 G HN 2.067 nan 8.290 nan 0.000 0.531 654 R N -0.331 120.205 120.500 0.060 0.000 2.828 654 R HA -0.163 4.206 4.340 0.047 0.000 0.233 654 R C -1.737 174.609 176.300 0.076 0.000 0.821 654 R CA 0.831 56.970 56.100 0.065 0.000 0.563 654 R CB -1.000 29.332 30.300 0.053 0.000 1.117 654 R HN 0.547 nan 8.270 nan 0.000 0.508 655 P HA -0.008 nan 4.420 nan 0.000 0.271 655 P C 0.318 177.689 177.300 0.119 0.000 1.216 655 P CA -0.074 63.097 63.100 0.119 0.000 0.776 655 P CB 0.843 32.660 31.700 0.195 0.000 0.881 656 T N -0.024 114.587 114.554 0.096 0.000 2.726 656 T HA 0.030 4.408 4.350 0.047 0.000 0.294 656 T C 1.348 176.139 174.700 0.153 0.000 1.013 656 T CA -0.095 62.072 62.100 0.111 0.000 0.996 656 T CB -0.072 68.823 68.868 0.044 0.000 1.016 656 T HN 0.533 nan 8.240 nan 0.000 0.529 657 Y N -0.072 120.288 120.300 0.100 0.000 2.274 657 Y HA 0.036 4.614 4.550 0.047 0.000 0.290 657 Y C 2.110 178.119 175.900 0.181 0.000 1.145 657 Y CA 1.319 59.506 58.100 0.146 0.000 1.203 657 Y CB -0.763 37.747 38.460 0.083 0.000 0.984 657 Y HN 0.728 nan 8.280 nan 0.000 0.533 658 E N 0.809 120.584 120.200 -0.708 0.000 2.072 658 E HA -0.139 4.239 4.350 0.047 0.000 0.190 658 E C 2.011 178.531 176.600 -0.134 0.000 0.982 658 E CA 1.389 57.501 56.400 -0.480 0.000 0.803 658 E CB -0.115 29.289 29.700 -0.493 0.000 0.755 658 E HN 0.661 nan 8.360 nan 0.000 0.453 659 E N 0.045 120.204 120.200 -0.068 0.000 2.077 659 E HA -0.215 4.163 4.350 0.047 0.000 0.193 659 E C 1.821 178.453 176.600 0.053 0.000 0.989 659 E CA 0.936 57.339 56.400 0.004 0.000 0.800 659 E CB -0.167 29.551 29.700 0.030 0.000 0.746 659 E HN 0.279 nan 8.360 nan 0.000 0.452 660 Y N 1.311 121.630 120.300 0.031 0.000 2.145 660 Y HA -0.194 4.385 4.550 0.048 0.000 0.286 660 Y C 1.895 177.857 175.900 0.104 0.000 1.145 660 Y CA 1.453 59.601 58.100 0.080 0.000 1.148 660 Y CB -0.061 38.474 38.460 0.124 0.000 0.981 660 Y HN -0.055 nan 8.280 nan 0.000 0.507 661 L N -0.499 120.796 121.223 0.121 0.000 2.179 661 L HA 0.165 4.534 4.340 0.047 0.000 0.208 661 L C 1.053 177.969 176.870 0.077 0.000 1.096 661 L CA 0.538 55.470 54.840 0.153 0.000 0.779 661 L CB -0.925 41.341 42.059 0.345 0.000 0.922 661 L HN 0.422 nan 8.230 nan 0.000 0.443 662 G N -0.745 108.068 108.800 0.021 0.000 2.785 662 G HA2 -0.204 3.785 3.960 0.047 0.000 0.686 662 G HA3 -0.204 3.785 3.960 0.047 0.000 0.686 662 G C 0.311 175.227 174.900 0.027 0.000 1.155 662 G CA -0.275 44.828 45.100 0.004 0.000 0.760 662 G HN -0.008 nan 8.290 nan 0.000 0.624 663 T N 1.190 115.746 114.554 0.003 0.000 2.788 663 T HA -0.074 4.304 4.350 0.047 0.000 0.268 663 T C 2.148 176.857 174.700 0.014 0.000 1.044 663 T CA 1.962 64.063 62.100 0.001 0.000 1.139 663 T CB -0.144 68.720 68.868 -0.008 0.000 0.867 663 T HN 0.618 nan 8.240 nan 0.000 0.454 664 E N 0.508 120.722 120.200 0.024 0.000 2.038 664 E HA -0.158 4.220 4.350 0.047 0.000 0.195 664 E C 1.990 178.639 176.600 0.081 0.000 1.000 664 E CA 1.336 57.757 56.400 0.036 0.000 0.803 664 E CB -0.423 29.291 29.700 0.024 0.000 0.750 664 E HN 0.548 nan 8.360 nan 0.000 0.448 665 Y N 1.726 121.997 120.300 -0.048 0.000 2.200 665 Y HA -0.162 4.417 4.550 0.050 0.000 0.290 665 Y C 2.293 178.164 175.900 -0.049 0.000 1.137 665 Y CA 0.641 58.709 58.100 -0.053 0.000 1.163 665 Y CB -0.416 38.013 38.460 -0.052 0.000 0.988 665 Y HN -0.213 nan 8.280 nan 0.000 0.518 666 V N 0.097 119.949 119.914 -0.104 0.000 2.332 666 V HA -0.345 3.803 4.120 0.047 0.000 0.248 666 V C 2.531 178.547 176.094 -0.130 0.000 1.055 666 V CA 2.638 64.863 62.300 -0.125 0.000 1.038 666 V CB -1.557 30.290 31.823 0.039 0.000 0.651 666 V HN 0.642 nan 8.190 nan 0.000 0.450 667 T N -1.333 113.181 114.554 -0.066 0.000 2.904 667 T HA -0.031 4.348 4.350 0.047 0.000 0.267 667 T C 1.945 176.594 174.700 -0.085 0.000 1.059 667 T CA 1.231 63.300 62.100 -0.051 0.000 1.137 667 T CB -0.372 68.484 68.868 -0.020 0.000 0.879 667 T HN 0.457 nan 8.240 nan 0.000 0.467 668 A N 2.034 124.798 122.820 -0.094 0.000 1.865 668 A HA 0.034 4.382 4.320 0.047 0.000 0.217 668 A C 2.381 179.855 177.584 -0.183 0.000 1.191 668 A CA 1.673 53.655 52.037 -0.092 0.000 0.623 668 A CB -0.945 18.054 19.000 -0.001 0.000 0.826 668 A HN 0.589 nan 8.150 nan 0.000 0.444 669 I N -0.284 120.065 120.570 -0.367 0.000 2.179 669 I HA -0.286 3.912 4.170 0.047 0.000 0.242 669 I C 3.005 178.913 176.117 -0.349 0.000 1.088 669 I CA 1.055 62.054 61.300 -0.501 0.000 1.357 669 I CB -0.463 36.915 38.000 -1.036 0.000 1.051 669 I HN 0.367 nan 8.210 nan 0.000 0.409 670 A N 1.048 123.714 122.820 -0.256 0.000 1.892 670 A HA -0.258 4.090 4.320 0.047 0.000 0.218 670 A C 2.143 179.702 177.584 -0.043 0.000 1.188 670 A CA 2.129 54.124 52.037 -0.069 0.000 0.631 670 A CB -0.856 18.151 19.000 0.012 0.000 0.822 670 A HN 0.458 nan 8.150 nan 0.000 0.447 671 N N -0.532 118.136 118.700 -0.055 0.000 2.166 671 N HA -0.143 4.625 4.740 0.047 0.000 0.186 671 N C 1.660 177.155 175.510 -0.024 0.000 1.019 671 N CA 1.636 54.668 53.050 -0.031 0.000 0.856 671 N CB -0.323 38.144 38.487 -0.033 0.000 0.993 671 N HN 0.441 nan 8.380 nan 0.000 0.426 672 L N 2.004 123.194 121.223 -0.056 0.000 2.109 672 L HA -0.025 4.344 4.340 0.047 0.000 0.207 672 L C 1.791 178.674 176.870 0.022 0.000 1.086 672 L CA 1.587 56.402 54.840 -0.042 0.000 0.760 672 L CB -0.271 41.719 42.059 -0.115 0.000 0.910 672 L HN -0.118 nan 8.230 nan 0.000 0.437 673 K N 0.119 120.521 120.400 0.003 0.000 2.362 673 K HA -0.117 4.231 4.320 0.047 0.000 0.200 673 K C 1.891 178.533 176.600 0.070 0.000 1.046 673 K CA 0.820 57.136 56.287 0.049 0.000 0.952 673 K CB -0.176 32.348 32.500 0.040 0.000 0.753 673 K HN 0.448 nan 8.250 nan 0.000 0.466 674 K N 0.204 120.636 120.400 0.054 0.000 2.280 674 K HA -0.095 4.253 4.320 0.047 0.000 0.202 674 K C 2.129 178.771 176.600 0.070 0.000 1.047 674 K CA 1.058 57.377 56.287 0.053 0.000 0.942 674 K CB -0.148 32.373 32.500 0.036 0.000 0.739 674 K HN 0.093 nan 8.250 nan 0.000 0.457 675 c N 0.613 119.282 118.600 0.114 0.000 2.475 675 c HA -0.001 4.597 4.570 0.047 0.000 0.279 675 c C 1.796 175.966 174.090 0.135 0.000 1.322 675 c CA 0.235 56.649 56.329 0.141 0.000 1.734 675 c CB -0.529 42.146 42.510 0.276 0.000 2.005 675 c HN 0.483 nan 8.230 nan 0.000 0.495 682 E N 0.577 120.792 120.200 0.025 0.000 3.074 682 E HA 0.641 5.020 4.350 0.047 0.000 0.287 682 E C -0.228 176.370 176.600 -0.003 0.000 1.194 682 E CA 0.654 57.063 56.400 0.015 0.000 0.836 682 E CB 1.774 31.486 29.700 0.020 0.000 1.468 682 E HN 0.323 nan 8.360 nan 0.000 0.383 683 A N 0.291 123.097 122.820 -0.023 0.000 1.599 683 A HA 0.610 4.959 4.320 0.047 0.000 0.160 683 A C -0.868 176.679 177.584 -0.063 0.000 1.520 683 A CA 0.369 52.385 52.037 -0.035 0.000 2.369 683 A CB 1.156 20.137 19.000 -0.032 0.000 2.516 683 A HN 0.615 nan 8.150 nan 0.000 1.219 684 c N -1.263 117.284 118.600 -0.087 0.000 3.120 684 c HA 0.499 5.098 4.570 0.047 0.000 0.439 684 c C 0.966 174.948 174.090 -0.180 0.000 0.917 684 c CA -0.098 56.161 56.329 -0.116 0.000 1.182 684 c CB -0.140 42.340 42.510 -0.051 0.000 1.651 684 c HN 2.037 nan 8.230 nan 0.000 0.625 685 A N 3.447 126.043 122.820 -0.374 0.000 2.259 685 A HA 0.378 4.726 4.320 0.047 0.000 0.212 685 A C 0.314 177.461 177.584 -0.728 0.000 1.178 685 A CA 1.210 52.895 52.037 -0.588 0.000 0.734 685 A CB -0.326 18.213 19.000 -0.769 0.000 0.774 685 A HN 0.812 nan 8.150 nan 0.000 0.481 686 F N 0.000 119.936 119.950 -0.023 0.000 2.286 686 F HA 0.000 4.555 4.527 0.047 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574