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 3cfl_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 0.000 175.931 175.900 0.052 0.000 1.272 342 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 342 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 343 T N 2.477 117.249 114.554 0.364 0.000 3.393 343 T HA 0.200 4.537 4.350 -0.022 0.000 0.248 343 T C -0.167 174.721 174.700 0.314 0.000 0.992 343 T CA 0.032 62.425 62.100 0.489 0.000 0.929 343 T CB -0.642 68.395 68.868 0.281 0.000 1.065 343 T HN 0.153 nan 8.240 nan 0.000 0.597 344 R N 0.654 121.338 120.500 0.306 0.000 2.387 344 R HA 0.608 4.935 4.340 -0.022 0.000 0.314 344 R C -1.476 174.921 176.300 0.162 0.000 0.958 344 R CA -0.533 55.655 56.100 0.147 0.000 0.846 344 R CB 1.374 31.701 30.300 0.046 0.000 1.147 344 R HN 0.116 nan 8.270 nan 0.000 0.447 345 V N 5.349 125.323 119.914 0.099 0.000 2.427 345 V HA 0.290 4.397 4.120 -0.022 0.000 0.286 345 V C -0.345 175.780 176.094 0.052 0.000 1.034 345 V CA -0.715 61.653 62.300 0.114 0.000 0.893 345 V CB 1.909 33.833 31.823 0.168 0.000 0.982 345 V HN 0.555 nan 8.190 nan 0.000 0.452 346 V N 4.880 124.824 119.914 0.049 0.000 2.368 346 V HA 0.232 4.339 4.120 -0.022 0.000 0.266 346 V C -0.001 176.134 176.094 0.069 0.000 1.045 346 V CA -0.564 61.751 62.300 0.024 0.000 0.899 346 V CB 0.859 32.669 31.823 -0.022 0.000 1.006 346 V HN 0.833 nan 8.190 nan 0.000 0.470 347 W N 4.870 126.114 121.300 -0.095 0.000 2.251 347 W HA 0.361 5.012 4.660 -0.014 0.000 0.329 347 W C -0.186 176.315 176.519 -0.029 0.000 1.234 347 W CA -0.469 56.857 57.345 -0.031 0.000 1.228 347 W CB 1.644 31.099 29.460 -0.007 0.000 1.135 347 W HN 0.573 nan 8.180 nan 0.000 0.576 348 c N 5.694 124.092 118.600 -0.337 0.000 2.264 348 c HA 0.711 5.268 4.570 -0.022 0.000 0.324 348 c C 0.316 174.386 174.090 -0.034 0.000 1.267 348 c CA -0.363 55.867 56.329 -0.165 0.000 1.618 348 c CB -0.828 41.537 42.510 -0.242 0.000 2.278 348 c HN 0.578 nan 8.230 nan 0.000 0.499 349 A N 5.190 128.057 122.820 0.079 0.000 2.309 349 A HA 0.655 4.962 4.320 -0.022 0.000 0.298 349 A C -0.447 177.143 177.584 0.011 0.000 1.165 349 A CA -0.300 51.802 52.037 0.109 0.000 0.821 349 A CB 0.670 19.750 19.000 0.133 0.000 1.102 349 A HN 0.843 nan 8.150 nan 0.000 0.500 350 V N 2.914 122.829 119.914 0.002 0.000 2.304 350 V HA 0.603 4.710 4.120 -0.022 0.000 0.269 350 V C 0.902 176.963 176.094 -0.055 0.000 1.036 350 V CA 0.834 63.100 62.300 -0.056 0.000 0.840 350 V CB -0.448 31.328 31.823 -0.079 0.000 1.036 350 V HN 1.922 nan 8.190 nan 0.000 0.466 351 G N 7.163 115.924 108.800 -0.064 0.000 2.795 351 G HA2 -0.113 3.835 3.960 -0.022 0.000 0.664 351 G HA3 -0.113 3.835 3.960 -0.022 0.000 0.664 351 G C -1.911 172.974 174.900 -0.024 0.000 1.381 351 G CA -0.325 44.738 45.100 -0.062 0.000 0.853 351 G HN 0.518 nan 8.290 nan 0.000 0.545 352 P HA -0.030 nan 4.420 nan 0.000 0.215 352 P C 1.560 178.870 177.300 0.016 0.000 1.153 352 P CA 2.019 65.117 63.100 -0.004 0.000 0.853 352 P CB 0.045 31.739 31.700 -0.009 0.000 0.788 353 E N -0.514 119.701 120.200 0.025 0.000 2.112 353 E HA -0.124 4.213 4.350 -0.022 0.000 0.190 353 E C 2.026 178.667 176.600 0.069 0.000 0.979 353 E CA 0.683 57.112 56.400 0.048 0.000 0.814 353 E CB -0.305 29.429 29.700 0.058 0.000 0.762 353 E HN 0.399 nan 8.360 nan 0.000 0.460 354 E N 0.987 121.230 120.200 0.071 0.000 2.106 354 E HA -0.216 4.121 4.350 -0.022 0.000 0.192 354 E C 2.161 178.824 176.600 0.104 0.000 0.984 354 E CA 0.640 57.101 56.400 0.102 0.000 0.806 354 E CB -0.002 29.761 29.700 0.104 0.000 0.750 354 E HN 0.238 nan 8.360 nan 0.000 0.458 355 Q N 1.434 121.274 119.800 0.068 0.000 2.061 355 Q HA -0.279 4.048 4.340 -0.022 0.000 0.204 355 Q C 2.147 178.177 176.000 0.050 0.000 0.984 355 Q CA 2.104 57.940 55.803 0.054 0.000 0.846 355 Q CB -0.024 28.728 28.738 0.024 0.000 0.902 355 Q HN -0.026 nan 8.270 nan 0.000 0.421 356 K N 0.810 121.238 120.400 0.046 0.000 2.026 356 K HA -0.200 4.107 4.320 -0.022 0.000 0.208 356 K C 2.048 178.679 176.600 0.053 0.000 1.048 356 K CA 1.932 58.242 56.287 0.038 0.000 0.929 356 K CB -0.235 32.287 32.500 0.038 0.000 0.713 356 K HN 0.097 nan 8.250 nan 0.000 0.439 357 K N 0.049 120.504 120.400 0.093 0.000 2.063 357 K HA -0.197 4.110 4.320 -0.022 0.000 0.208 357 K C 2.245 178.927 176.600 0.136 0.000 1.048 357 K CA 1.694 58.067 56.287 0.144 0.000 0.928 357 K CB -0.538 32.072 32.500 0.182 0.000 0.713 357 K HN 0.397 nan 8.250 nan 0.000 0.442 358 c N 1.403 120.092 118.600 0.147 0.000 2.413 358 c HA -0.107 4.450 4.570 -0.022 0.000 0.276 358 c C 2.604 176.704 174.090 0.015 0.000 1.236 358 c CA 1.278 57.706 56.329 0.164 0.000 1.735 358 c CB -0.796 41.821 42.510 0.178 0.000 2.031 358 c HN 0.564 nan 8.230 nan 0.000 0.474 359 Q N -0.382 119.406 119.800 -0.019 0.000 2.135 359 Q HA -0.253 4.074 4.340 -0.022 0.000 0.204 359 Q C 2.363 178.276 176.000 -0.145 0.000 0.981 359 Q CA 1.911 57.669 55.803 -0.075 0.000 0.856 359 Q CB -0.205 28.505 28.738 -0.046 0.000 0.902 359 Q HN 0.748 nan 8.270 nan 0.000 0.425 360 Q N -0.719 118.979 119.800 -0.172 0.000 2.050 360 Q HA -0.206 4.121 4.340 -0.022 0.000 0.202 360 Q C 1.763 177.377 176.000 -0.644 0.000 0.980 360 Q CA 1.336 56.941 55.803 -0.329 0.000 0.840 360 Q CB -0.263 28.310 28.738 -0.274 0.000 0.898 360 Q HN 0.478 nan 8.270 nan 0.000 0.424 361 W N 0.888 121.582 121.300 -1.011 0.000 2.358 361 W HA -0.150 4.506 4.660 -0.007 0.000 0.303 361 W C 2.482 178.641 176.519 -0.600 0.000 1.208 361 W CA 1.484 58.144 57.345 -1.142 0.000 1.274 361 W CB -0.817 28.244 29.460 -0.665 0.000 1.138 361 W HN 0.012 nan 8.180 nan 0.000 0.515 362 S N -0.154 115.317 115.700 -0.383 0.000 2.356 362 S HA -0.311 4.146 4.470 -0.022 0.000 0.223 362 S C 1.992 176.446 174.600 -0.244 0.000 1.032 362 S CA 1.964 59.947 58.200 -0.361 0.000 1.005 362 S CB -0.672 62.378 63.200 -0.249 0.000 0.867 362 S HN 0.530 nan 8.310 nan 0.000 0.449 363 Q N -0.013 119.659 119.800 -0.214 0.000 2.014 363 Q HA -0.190 4.137 4.340 -0.022 0.000 0.207 363 Q C 2.274 178.196 176.000 -0.129 0.000 0.993 363 Q CA 1.881 57.593 55.803 -0.152 0.000 0.850 363 Q CB -0.263 28.389 28.738 -0.145 0.000 0.916 363 Q HN 0.470 nan 8.270 nan 0.000 0.417 364 Q N -0.060 119.614 119.800 -0.209 0.000 2.234 364 Q HA -0.116 4.212 4.340 -0.022 0.000 0.206 364 Q C 2.070 178.129 176.000 0.100 0.000 0.980 364 Q CA 1.628 57.364 55.803 -0.111 0.000 0.869 364 Q CB -0.212 28.305 28.738 -0.370 0.000 0.912 364 Q HN 0.520 nan 8.270 nan 0.000 0.436 365 S N -1.227 114.482 115.700 0.015 0.000 2.593 365 S HA 0.201 4.658 4.470 -0.022 0.000 0.217 365 S C 1.285 175.931 174.600 0.077 0.000 0.966 365 S CA 0.476 58.764 58.200 0.146 0.000 0.914 365 S CB 0.027 63.227 63.200 -0.001 0.000 0.776 365 S HN 0.430 nan 8.310 nan 0.000 0.523 366 G N 1.014 109.830 108.800 0.028 0.000 2.273 366 G HA2 -0.301 3.646 3.960 -0.022 0.000 0.280 366 G HA3 -0.301 3.646 3.960 -0.022 0.000 0.280 366 G C 0.298 175.193 174.900 -0.007 0.000 1.047 366 G CA 0.353 45.464 45.100 0.018 0.000 0.869 366 G HN 0.659 nan 8.290 nan 0.000 0.502 367 Q N -2.371 117.396 119.800 -0.054 0.000 2.416 367 Q HA -0.192 4.135 4.340 -0.022 0.000 0.235 367 Q C 1.573 177.538 176.000 -0.059 0.000 0.773 367 Q CA 1.606 57.365 55.803 -0.074 0.000 1.286 367 Q CB -1.546 27.163 28.738 -0.049 0.000 1.556 367 Q HN 0.659 nan 8.270 nan 0.000 0.650 368 N N -1.007 117.672 118.700 -0.036 0.000 2.289 368 N HA -0.035 4.692 4.740 -0.022 0.000 0.184 368 N C 0.067 175.526 175.510 -0.086 0.000 1.016 368 N CA 1.238 54.283 53.050 -0.009 0.000 0.872 368 N CB 0.347 38.873 38.487 0.066 0.000 0.973 368 N HN 0.175 nan 8.380 nan 0.000 0.433 369 V N 0.473 120.244 119.914 -0.239 0.000 2.540 369 V HA 0.414 4.521 4.120 -0.022 0.000 0.302 369 V C 0.197 176.090 176.094 -0.335 0.000 1.035 369 V CA -0.701 61.364 62.300 -0.393 0.000 0.873 369 V CB 1.776 33.012 31.823 -0.980 0.000 0.992 369 V HN 0.204 nan 8.190 nan 0.000 0.428 370 T N 0.699 115.128 114.554 -0.207 0.000 2.910 370 T HA 0.672 5.009 4.350 -0.022 0.000 0.287 370 T C -0.574 174.075 174.700 -0.084 0.000 1.050 370 T CA -0.705 61.306 62.100 -0.148 0.000 1.011 370 T CB 1.803 70.613 68.868 -0.096 0.000 1.195 370 T HN 0.603 nan 8.240 nan 0.000 0.540 371 c N 1.346 119.916 118.600 -0.049 0.000 2.408 371 c HA 0.933 5.490 4.570 -0.022 0.000 0.321 371 c C 0.484 174.572 174.090 -0.003 0.000 1.245 371 c CA -0.690 55.645 56.329 0.010 0.000 1.523 371 c CB 0.235 42.752 42.510 0.011 0.000 2.178 371 c HN 1.195 nan 8.230 nan 0.000 0.488 372 A N 2.561 125.384 122.820 0.005 0.000 2.355 372 A HA 0.924 5.231 4.320 -0.022 0.000 0.324 372 A C -0.291 177.282 177.584 -0.019 0.000 1.117 372 A CA -0.239 51.782 52.037 -0.027 0.000 0.785 372 A CB 0.942 19.909 19.000 -0.055 0.000 1.254 372 A HN 0.797 nan 8.150 nan 0.000 0.453 373 T N 0.781 115.315 114.554 -0.034 0.000 2.876 373 T HA 0.755 5.092 4.350 -0.022 0.000 0.289 373 T C -0.253 174.412 174.700 -0.060 0.000 1.014 373 T CA 0.097 62.177 62.100 -0.034 0.000 0.986 373 T CB 1.698 70.554 68.868 -0.021 0.000 1.021 373 T HN 1.395 nan 8.240 nan 0.000 0.458 374 A N 1.022 123.799 122.820 -0.073 0.000 2.527 374 A HA 0.762 5.069 4.320 -0.022 0.000 0.293 374 A C 0.970 178.498 177.584 -0.092 0.000 1.117 374 A CA -0.643 51.339 52.037 -0.093 0.000 0.723 374 A CB 1.403 20.329 19.000 -0.125 0.000 1.313 374 A HN 0.649 nan 8.150 nan 0.000 0.411 375 S N -0.530 115.113 115.700 -0.094 0.000 2.461 375 S HA 0.100 4.557 4.470 -0.022 0.000 0.228 375 S C 0.927 175.455 174.600 -0.120 0.000 1.005 375 S CA 1.435 59.578 58.200 -0.096 0.000 0.942 375 S CB -0.184 62.969 63.200 -0.079 0.000 0.776 375 S HN 1.241 nan 8.310 nan 0.000 0.514 376 T N -2.949 111.528 114.554 -0.129 0.000 2.883 376 T HA 0.373 4.711 4.350 -0.022 0.000 0.296 376 T C 0.815 175.399 174.700 -0.193 0.000 1.117 376 T CA -0.545 61.468 62.100 -0.145 0.000 1.006 376 T CB 1.355 70.161 68.868 -0.103 0.000 1.191 376 T HN -0.180 nan 8.240 nan 0.000 0.508 377 T N 1.067 115.465 114.554 -0.261 0.000 2.746 377 T HA -0.084 4.253 4.350 -0.022 0.000 0.267 377 T C 1.379 175.858 174.700 -0.369 0.000 1.039 377 T CA 1.618 63.469 62.100 -0.416 0.000 1.142 377 T CB -0.555 67.784 68.868 -0.882 0.000 0.866 377 T HN 0.701 nan 8.240 nan 0.000 0.444 378 D N 1.397 121.642 120.400 -0.259 0.000 2.149 378 D HA -0.108 4.519 4.640 -0.022 0.000 0.198 378 D C 1.847 177.938 176.300 -0.348 0.000 0.990 378 D CA 1.047 54.954 54.000 -0.156 0.000 0.839 378 D CB -0.357 40.499 40.800 0.094 0.000 0.948 378 D HN 0.324 nan 8.370 nan 0.000 0.460 379 D N -0.352 119.891 120.400 -0.262 0.000 2.183 379 D HA -0.069 4.558 4.640 -0.022 0.000 0.203 379 D C 2.131 178.270 176.300 -0.269 0.000 0.969 379 D CA 0.328 54.168 54.000 -0.268 0.000 0.842 379 D CB -0.420 40.273 40.800 -0.178 0.000 0.957 379 D HN 0.196 nan 8.370 nan 0.000 0.484 380 c N 0.396 118.846 118.600 -0.250 0.000 2.446 380 c HA -0.036 4.521 4.570 -0.022 0.000 0.277 380 c C 2.799 176.731 174.090 -0.262 0.000 1.275 380 c CA 0.013 56.200 56.329 -0.237 0.000 1.727 380 c CB -0.891 41.481 42.510 -0.230 0.000 2.010 380 c HN 0.339 nan 8.230 nan 0.000 0.486 381 I N 0.179 120.573 120.570 -0.295 0.000 2.264 381 I HA -0.192 3.965 4.170 -0.022 0.000 0.248 381 I C 2.360 178.281 176.117 -0.328 0.000 1.111 381 I CA 1.402 62.536 61.300 -0.277 0.000 1.382 381 I CB -0.475 37.397 38.000 -0.214 0.000 1.060 381 I HN 0.152 nan 8.210 nan 0.000 0.418 382 V N 0.970 120.608 119.914 -0.461 0.000 2.358 382 V HA -0.242 3.865 4.120 -0.022 0.000 0.246 382 V C 2.364 178.313 176.094 -0.242 0.000 1.047 382 V CA 1.540 63.593 62.300 -0.412 0.000 1.035 382 V CB -0.418 31.103 31.823 -0.504 0.000 0.658 382 V HN 0.366 nan 8.190 nan 0.000 0.452 383 L N -0.479 120.614 121.223 -0.216 0.000 2.046 383 L HA -0.158 4.169 4.340 -0.022 0.000 0.208 383 L C 2.465 179.248 176.870 -0.144 0.000 1.077 383 L CA 1.125 55.869 54.840 -0.161 0.000 0.747 383 L CB -0.729 41.240 42.059 -0.150 0.000 0.896 383 L HN 0.207 nan 8.230 nan 0.000 0.432 384 V N 0.103 119.919 119.914 -0.163 0.000 2.295 384 V HA -0.287 3.820 4.120 -0.022 0.000 0.246 384 V C 2.404 178.434 176.094 -0.107 0.000 1.049 384 V CA 1.670 63.887 62.300 -0.139 0.000 1.024 384 V CB -0.424 31.306 31.823 -0.156 0.000 0.648 384 V HN 0.343 nan 8.190 nan 0.000 0.447 385 L N -0.507 120.648 121.223 -0.113 0.000 2.083 385 L HA -0.179 4.148 4.340 -0.022 0.000 0.209 385 L C 2.531 179.360 176.870 -0.068 0.000 1.083 385 L CA 1.608 56.400 54.840 -0.079 0.000 0.752 385 L CB -0.555 41.460 42.059 -0.073 0.000 0.899 385 L HN 0.280 nan 8.230 nan 0.000 0.433 386 K N -0.216 120.134 120.400 -0.083 0.000 2.365 386 K HA 0.016 4.323 4.320 -0.022 0.000 0.199 386 K C 1.254 177.818 176.600 -0.061 0.000 1.045 386 K CA 0.730 56.975 56.287 -0.069 0.000 0.962 386 K CB 0.009 32.462 32.500 -0.078 0.000 0.759 386 K HN 0.449 nan 8.250 nan 0.000 0.469 387 G N 1.731 110.491 108.800 -0.066 0.000 2.132 387 G HA2 -0.265 3.683 3.960 -0.022 0.000 0.234 387 G HA3 -0.265 3.683 3.960 -0.022 0.000 0.234 387 G C 0.366 175.228 174.900 -0.063 0.000 0.989 387 G CA 0.401 45.466 45.100 -0.058 0.000 0.676 387 G HN 0.430 nan 8.290 nan 0.000 0.522 388 E N -0.382 119.773 120.200 -0.074 0.000 2.400 388 E HA 0.497 4.834 4.350 -0.022 0.000 0.195 388 E C 1.367 177.919 176.600 -0.080 0.000 1.012 388 E CA 0.710 57.066 56.400 -0.074 0.000 0.875 388 E CB 0.451 30.105 29.700 -0.076 0.000 0.859 388 E HN 0.803 nan 8.360 nan 0.000 0.498 389 A N 0.266 123.030 122.820 -0.094 0.000 2.435 389 A HA 0.364 4.671 4.320 -0.022 0.000 0.296 389 A C -0.382 177.141 177.584 -0.101 0.000 1.147 389 A CA -0.681 51.294 52.037 -0.103 0.000 0.775 389 A CB 1.293 20.206 19.000 -0.145 0.000 1.340 389 A HN -0.115 nan 8.150 nan 0.000 0.427 390 D N -0.423 119.918 120.400 -0.099 0.000 2.394 390 D HA 0.422 5.049 4.640 -0.022 0.000 0.226 390 D C 0.483 176.694 176.300 -0.148 0.000 0.990 390 D CA 1.627 55.584 54.000 -0.072 0.000 0.902 390 D CB 0.849 41.658 40.800 0.016 0.000 1.038 390 D HN 0.819 nan 8.370 nan 0.000 0.499 391 A N 0.430 123.060 122.820 -0.317 0.000 2.605 391 A HA 0.654 4.961 4.320 -0.022 0.000 0.294 391 A C -1.629 175.286 177.584 -1.114 0.000 1.062 391 A CA -0.759 50.957 52.037 -0.536 0.000 0.682 391 A CB 1.137 19.907 19.000 -0.382 0.000 1.278 391 A HN 0.135 nan 8.150 nan 0.000 0.410 392 L N -1.062 119.585 121.223 -0.960 0.000 2.671 392 L HA 0.788 5.115 4.340 -0.022 0.000 0.259 392 L C -1.123 175.573 176.870 -0.291 0.000 1.021 392 L CA -0.989 53.281 54.840 -0.951 0.000 0.871 392 L CB 1.905 43.635 42.059 -0.548 0.000 1.472 392 L HN 0.640 nan 8.230 nan 0.000 0.410 393 N N 0.965 119.681 118.700 0.027 0.000 2.438 393 N HA 0.740 5.467 4.740 -0.022 0.000 0.282 393 N C -1.553 174.020 175.510 0.106 0.000 1.037 393 N CA -0.233 52.923 53.050 0.176 0.000 0.942 393 N CB 1.141 39.732 38.487 0.174 0.000 1.136 393 N HN 0.700 nan 8.380 nan 0.000 0.481 394 L N 1.456 122.751 121.223 0.120 0.000 2.388 394 L HA 0.395 4.722 4.340 -0.022 0.000 0.264 394 L C -0.267 176.580 176.870 -0.039 0.000 0.998 394 L CA -1.224 53.670 54.840 0.090 0.000 0.817 394 L CB 1.970 44.105 42.059 0.126 0.000 1.338 394 L HN 0.568 nan 8.230 nan 0.000 0.414 395 D N 0.866 121.128 120.400 -0.230 0.000 2.382 395 D HA 0.134 4.761 4.640 -0.022 0.000 0.240 395 D C 1.320 177.657 176.300 0.063 0.000 1.146 395 D CA 0.648 54.360 54.000 -0.480 0.000 0.897 395 D CB 1.760 42.347 40.800 -0.356 0.000 1.197 395 D HN 0.618 nan 8.370 nan 0.000 0.432 396 G N 2.233 111.167 108.800 0.223 0.000 2.505 396 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.220 396 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.220 396 G C 1.419 176.564 174.900 0.408 0.000 1.145 396 G CA 0.856 46.181 45.100 0.376 0.000 0.761 396 G HN 0.644 nan 8.290 nan 0.000 0.571 397 G N -0.302 108.655 108.800 0.262 0.000 2.442 397 G HA2 -0.191 3.756 3.960 -0.022 0.000 0.219 397 G HA3 -0.191 3.756 3.960 -0.022 0.000 0.219 397 G C 1.600 176.579 174.900 0.132 0.000 1.141 397 G CA 1.059 46.240 45.100 0.135 0.000 0.763 397 G HN 0.455 nan 8.290 nan 0.000 0.554 398 Y N 0.371 120.776 120.300 0.175 0.000 2.337 398 Y HA 0.203 4.739 4.550 -0.023 0.000 0.293 398 Y C 2.672 178.644 175.900 0.121 0.000 1.123 398 Y CA -0.343 57.832 58.100 0.126 0.000 1.201 398 Y CB -0.339 38.161 38.460 0.067 0.000 1.011 398 Y HN 0.134 nan 8.280 nan 0.000 0.545 399 I N -1.178 119.579 120.570 0.312 0.000 2.264 399 I HA -0.368 3.789 4.170 -0.022 0.000 0.248 399 I C 2.250 178.478 176.117 0.186 0.000 1.111 399 I CA 1.663 63.107 61.300 0.240 0.000 1.382 399 I CB -0.442 37.751 38.000 0.322 0.000 1.060 399 I HN 0.198 nan 8.210 nan 0.000 0.418 400 Y N 1.604 121.990 120.300 0.144 0.000 2.200 400 Y HA -0.260 4.276 4.550 -0.022 0.000 0.290 400 Y C 2.687 178.545 175.900 -0.070 0.000 1.137 400 Y CA 2.140 60.285 58.100 0.074 0.000 1.163 400 Y CB -0.458 38.048 38.460 0.076 0.000 0.988 400 Y HN 0.028 nan 8.280 nan 0.000 0.518 401 T N 0.743 115.355 114.554 0.097 0.000 2.652 401 T HA -0.258 4.080 4.350 -0.022 0.000 0.267 401 T C 2.091 176.735 174.700 -0.093 0.000 1.039 401 T CA 1.836 63.939 62.100 0.005 0.000 1.153 401 T CB -0.889 68.095 68.868 0.193 0.000 0.863 401 T HN 0.500 nan 8.240 nan 0.000 0.428 402 A N 1.143 123.943 122.820 -0.034 0.000 1.972 402 A HA 0.120 4.427 4.320 -0.022 0.000 0.219 402 A C 2.576 180.012 177.584 -0.247 0.000 1.169 402 A CA 1.850 53.845 52.037 -0.070 0.000 0.635 402 A CB -1.229 17.753 19.000 -0.030 0.000 0.810 402 A HN 0.532 nan 8.150 nan 0.000 0.446 403 G N -0.379 108.099 108.800 -0.537 0.000 2.394 403 G HA2 -0.164 3.783 3.960 -0.022 0.000 0.215 403 G HA3 -0.164 3.783 3.960 -0.022 0.000 0.215 403 G C 1.574 175.885 174.900 -0.982 0.000 1.165 403 G CA 0.791 45.240 45.100 -1.085 0.000 0.784 403 G HN 0.518 nan 8.290 nan 0.000 0.535 404 K N -0.263 119.641 120.400 -0.827 0.000 2.281 404 K HA -0.072 4.235 4.320 -0.022 0.000 0.203 404 K C 1.846 178.315 176.600 -0.218 0.000 1.046 404 K CA 0.885 56.924 56.287 -0.413 0.000 0.938 404 K CB -0.244 32.023 32.500 -0.389 0.000 0.737 404 K HN 0.342 nan 8.250 nan 0.000 0.458 405 c N 0.042 118.529 118.600 -0.189 0.000 2.754 405 c HA 0.231 4.788 4.570 -0.022 0.000 0.276 405 c C 1.447 175.501 174.090 -0.060 0.000 1.264 405 c CA 0.142 56.428 56.329 -0.071 0.000 1.700 405 c CB -0.593 41.931 42.510 0.024 0.000 1.885 405 c HN 0.741 nan 8.230 nan 0.000 0.607 406 G N 0.689 109.434 108.800 -0.092 0.000 2.175 406 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.244 406 G HA3 -0.190 3.757 3.960 -0.022 0.000 0.244 406 G C 0.045 174.925 174.900 -0.033 0.000 0.982 406 G CA -0.289 44.788 45.100 -0.039 0.000 0.641 406 G HN 0.484 nan 8.290 nan 0.000 0.527 407 L N 0.832 122.016 121.223 -0.066 0.000 2.436 407 L HA 0.617 4.944 4.340 -0.022 0.000 0.265 407 L C 1.012 177.874 176.870 -0.012 0.000 1.168 407 L CA -0.544 54.270 54.840 -0.044 0.000 0.815 407 L CB 1.293 43.317 42.059 -0.059 0.000 1.109 407 L HN 0.339 nan 8.230 nan 0.000 0.462 408 V N 0.002 119.926 119.914 0.017 0.000 2.735 408 V HA 0.588 4.695 4.120 -0.022 0.000 0.310 408 V C -2.541 173.570 176.094 0.028 0.000 1.061 408 V CA -2.335 59.999 62.300 0.057 0.000 0.913 408 V CB 1.605 33.467 31.823 0.065 0.000 1.005 408 V HN 0.549 nan 8.190 nan 0.000 0.428 409 P HA 0.210 nan 4.420 nan 0.000 0.268 409 P C 0.232 177.509 177.300 -0.039 0.000 1.204 409 P CA 0.158 63.203 63.100 -0.092 0.000 0.768 409 P CB 1.900 33.423 31.700 -0.295 0.000 0.842 410 V N 3.212 123.119 119.914 -0.012 0.000 2.854 410 V HA 0.213 4.320 4.120 -0.022 0.000 0.236 410 V C 0.843 176.975 176.094 0.063 0.000 1.157 410 V CA 0.843 63.172 62.300 0.048 0.000 1.187 410 V CB -0.086 31.792 31.823 0.091 0.000 0.949 410 V HN 0.388 nan 8.190 nan 0.000 0.488 411 L N -0.348 120.924 121.223 0.082 0.000 2.472 411 L HA 0.814 5.141 4.340 -0.022 0.000 0.260 411 L C -0.834 176.102 176.870 0.110 0.000 0.963 411 L CA -0.509 54.394 54.840 0.105 0.000 0.829 411 L CB 2.107 44.258 42.059 0.154 0.000 1.348 411 L HN 0.147 nan 8.230 nan 0.000 0.408 412 A N 1.374 124.262 122.820 0.112 0.000 2.325 412 A HA 0.610 4.917 4.320 -0.022 0.000 0.333 412 A C -0.480 177.190 177.584 0.144 0.000 1.155 412 A CA -0.531 51.602 52.037 0.160 0.000 0.814 412 A CB 0.802 19.948 19.000 0.244 0.000 1.206 412 A HN 0.741 nan 8.150 nan 0.000 0.482 413 E N 0.834 121.138 120.200 0.173 0.000 2.415 413 E HA 0.038 4.375 4.350 -0.022 0.000 0.263 413 E C -0.529 176.081 176.600 0.017 0.000 0.995 413 E CA 0.399 56.834 56.400 0.059 0.000 0.915 413 E CB 0.425 30.178 29.700 0.089 0.000 0.951 413 E HN 0.599 nan 8.360 nan 0.000 0.449 414 N N 2.226 120.878 118.700 -0.080 0.000 2.399 414 N HA 0.164 4.891 4.740 -0.022 0.000 0.284 414 N C -0.786 174.646 175.510 -0.130 0.000 1.025 414 N CA -0.627 52.382 53.050 -0.069 0.000 0.885 414 N CB 1.065 39.520 38.487 -0.054 0.000 1.339 414 N HN 0.394 nan 8.380 nan 0.000 0.487 415 R N 1.599 122.035 120.500 -0.108 0.000 2.705 415 R HA 0.375 4.702 4.340 -0.022 0.000 0.246 415 R C -0.368 175.871 176.300 -0.102 0.000 1.142 415 R CA -0.873 55.149 56.100 -0.131 0.000 1.114 415 R CB 0.768 30.985 30.300 -0.139 0.000 1.256 415 R HN 0.330 nan 8.270 nan 0.000 0.536 416 K N 0.637 120.974 120.400 -0.104 0.000 2.436 416 K HA 0.164 4.472 4.320 -0.022 0.000 0.275 416 K C -0.822 175.731 176.600 -0.079 0.000 0.999 416 K CA -0.336 55.900 56.287 -0.084 0.000 0.980 416 K CB 0.694 33.144 32.500 -0.084 0.000 0.919 416 K HN 0.778 nan 8.250 nan 0.000 0.484 417 S N -0.143 115.523 115.700 -0.058 0.000 2.536 417 S HA 0.147 4.604 4.470 -0.022 0.000 0.271 417 S C 0.481 175.055 174.600 -0.044 0.000 1.134 417 S CA -0.609 57.560 58.200 -0.051 0.000 0.897 417 S CB 1.669 64.856 63.200 -0.022 0.000 1.094 417 S HN 0.657 nan 8.310 nan 0.000 0.473 418 S N 1.053 116.718 115.700 -0.058 0.000 2.447 418 S HA 0.052 4.509 4.470 -0.022 0.000 0.233 418 S C 0.743 175.310 174.600 -0.054 0.000 1.006 418 S CA 0.442 58.609 58.200 -0.056 0.000 0.957 418 S CB -0.310 62.850 63.200 -0.066 0.000 0.773 418 S HN 0.686 nan 8.310 nan 0.000 0.507 419 K N 0.497 120.867 120.400 -0.051 0.000 2.095 419 K HA 0.230 4.537 4.320 -0.022 0.000 0.252 419 K C -0.201 176.391 176.600 -0.013 0.000 0.977 419 K CA -0.392 55.842 56.287 -0.088 0.000 0.900 419 K CB 0.352 32.785 32.500 -0.110 0.000 1.060 419 K HN 0.324 nan 8.250 nan 0.000 0.449 420 H N -0.856 118.197 119.070 -0.028 0.000 3.100 420 H HA -0.209 4.333 4.556 -0.023 0.000 0.271 420 H C 1.253 176.567 175.328 -0.023 0.000 1.116 420 H CA 1.146 57.181 56.048 -0.023 0.000 1.177 420 H CB -1.419 28.331 29.762 -0.020 0.000 1.294 420 H HN 0.707 nan 8.280 nan 0.000 0.334 421 S N -1.226 114.498 115.700 0.040 0.000 2.441 421 S HA -0.269 4.188 4.470 -0.022 0.000 0.242 421 S C 2.229 176.838 174.600 0.015 0.000 1.018 421 S CA 1.347 59.555 58.200 0.014 0.000 0.988 421 S CB -0.248 62.943 63.200 -0.014 0.000 0.778 421 S HN 0.649 nan 8.310 nan 0.000 0.498 422 S N 1.671 117.385 115.700 0.022 0.000 2.377 422 S HA 0.197 4.655 4.470 -0.022 0.000 0.223 422 S C 0.888 175.504 174.600 0.026 0.000 1.030 422 S CA -0.107 58.104 58.200 0.018 0.000 0.970 422 S CB -0.825 62.385 63.200 0.016 0.000 0.830 422 S HN 0.483 nan 8.310 nan 0.000 0.473 423 L N 2.615 123.867 121.223 0.048 0.000 2.514 423 L HA 0.128 4.455 4.340 -0.022 0.000 0.280 423 L C 0.320 177.201 176.870 0.018 0.000 1.223 423 L CA -0.064 54.798 54.840 0.037 0.000 0.864 423 L CB 0.250 42.337 42.059 0.046 0.000 1.118 423 L HN 0.287 nan 8.230 nan 0.000 0.494 424 D N 1.364 121.769 120.400 0.008 0.000 2.423 424 D HA -0.060 4.567 4.640 -0.022 0.000 0.238 424 D C 0.975 177.272 176.300 -0.005 0.000 1.142 424 D CA -0.012 53.989 54.000 0.001 0.000 0.884 424 D CB 1.108 41.909 40.800 0.002 0.000 1.199 424 D HN 0.636 nan 8.370 nan 0.000 0.438 425 c N 2.735 121.329 118.600 -0.010 0.000 2.398 425 c HA -0.162 4.395 4.570 -0.022 0.000 0.276 425 c C 2.559 176.639 174.090 -0.017 0.000 1.222 425 c CA 0.866 57.183 56.329 -0.020 0.000 1.746 425 c CB -0.902 41.590 42.510 -0.031 0.000 2.039 425 c HN 0.606 nan 8.230 nan 0.000 0.470 426 V N 0.832 120.742 119.914 -0.006 0.000 2.568 426 V HA -0.171 3.936 4.120 -0.022 0.000 0.253 426 V C 2.160 178.257 176.094 0.005 0.000 1.072 426 V CA 2.108 64.411 62.300 0.005 0.000 1.084 426 V CB -0.523 31.310 31.823 0.017 0.000 0.676 426 V HN 0.633 nan 8.190 nan 0.000 0.469 427 L N -1.322 119.898 121.223 -0.005 0.000 2.590 427 L HA 0.195 4.522 4.340 -0.022 0.000 0.227 427 L C 1.398 178.241 176.870 -0.044 0.000 1.099 427 L CA 0.024 54.856 54.840 -0.013 0.000 0.872 427 L CB 0.008 42.062 42.059 -0.008 0.000 1.088 427 L HN 0.132 nan 8.230 nan 0.000 0.479 428 R N 2.001 122.469 120.500 -0.052 0.000 2.491 428 R HA 0.173 4.500 4.340 -0.022 0.000 0.283 428 R C -2.255 173.971 176.300 -0.124 0.000 1.072 428 R CA -1.550 54.485 56.100 -0.107 0.000 1.048 428 R CB 0.622 30.889 30.300 -0.055 0.000 0.983 428 R HN -0.157 nan 8.270 nan 0.000 0.450 429 P HA 0.001 nan 4.420 nan 0.000 0.269 429 P C -0.677 176.580 177.300 -0.072 0.000 1.215 429 P CA -0.075 62.937 63.100 -0.148 0.000 0.780 429 P CB 0.611 32.175 31.700 -0.227 0.000 0.898 430 T N -1.989 112.556 114.554 -0.016 0.000 2.904 430 T HA 0.233 4.570 4.350 -0.022 0.000 0.290 430 T C 0.749 175.443 174.700 -0.011 0.000 1.018 430 T CA -0.341 61.764 62.100 0.010 0.000 1.075 430 T CB 0.939 69.848 68.868 0.068 0.000 0.986 430 T HN 0.358 nan 8.240 nan 0.000 0.523 431 E N 0.837 121.032 120.200 -0.009 0.000 2.389 431 E HA 0.384 4.721 4.350 -0.022 0.000 0.199 431 E C 0.986 177.554 176.600 -0.054 0.000 0.978 431 E CA 0.128 56.512 56.400 -0.026 0.000 0.912 431 E CB 0.206 29.892 29.700 -0.023 0.000 0.907 431 E HN 1.131 nan 8.360 nan 0.000 0.494 432 G N 0.927 109.708 108.800 -0.031 0.000 2.690 432 G HA2 -0.215 3.732 3.960 -0.022 0.000 0.686 432 G HA3 -0.215 3.732 3.960 -0.022 0.000 0.686 432 G C -0.791 174.088 174.900 -0.035 0.000 1.277 432 G CA -0.375 44.678 45.100 -0.080 0.000 0.799 432 G HN 0.207 nan 8.290 nan 0.000 0.613 433 Y N -1.331 118.895 120.300 -0.124 0.000 2.567 433 Y HA 0.839 5.379 4.550 -0.017 0.000 0.333 433 Y C 0.339 176.142 175.900 -0.162 0.000 1.106 433 Y CA -1.914 56.098 58.100 -0.147 0.000 1.157 433 Y CB 1.323 39.691 38.460 -0.153 0.000 1.277 433 Y HN 0.538 nan 8.280 nan 0.000 0.490 434 L N 3.071 124.299 121.223 0.009 0.000 2.257 434 L HA 0.605 4.932 4.340 -0.022 0.000 0.290 434 L C 0.100 177.008 176.870 0.065 0.000 1.044 434 L CA -1.054 53.730 54.840 -0.093 0.000 0.810 434 L CB 1.155 43.135 42.059 -0.132 0.000 1.193 434 L HN 0.916 nan 8.230 nan 0.000 0.425 435 A N 4.652 127.494 122.820 0.037 0.000 2.404 435 A HA 0.544 4.851 4.320 -0.022 0.000 0.273 435 A C -0.040 177.644 177.584 0.167 0.000 1.144 435 A CA -0.353 51.768 52.037 0.141 0.000 0.806 435 A CB 0.308 19.361 19.000 0.088 0.000 1.080 435 A HN 0.568 nan 8.150 nan 0.000 0.509 436 V N -0.471 119.562 119.914 0.199 0.000 3.074 436 V HA 0.950 5.057 4.120 -0.022 0.000 0.314 436 V C 0.087 176.322 176.094 0.235 0.000 1.117 436 V CA -0.592 61.822 62.300 0.189 0.000 1.014 436 V CB 1.520 33.429 31.823 0.143 0.000 1.057 436 V HN 1.496 nan 8.190 nan 0.000 0.438 437 A N 2.118 125.069 122.820 0.218 0.000 2.288 437 A HA 0.861 5.168 4.320 -0.022 0.000 0.320 437 A C -0.613 177.004 177.584 0.055 0.000 1.217 437 A CA -0.618 51.495 52.037 0.126 0.000 0.840 437 A CB 1.215 20.426 19.000 0.351 0.000 1.179 437 A HN 1.329 nan 8.150 nan 0.000 0.504 438 V N 3.266 123.159 119.914 -0.034 0.000 2.604 438 V HA 0.687 4.794 4.120 -0.022 0.000 0.305 438 V C 0.134 176.267 176.094 0.066 0.000 1.043 438 V CA -0.459 61.886 62.300 0.074 0.000 0.888 438 V CB 1.257 33.161 31.823 0.136 0.000 0.995 438 V HN 1.127 nan 8.190 nan 0.000 0.429 439 V N 1.536 121.536 119.914 0.142 0.000 3.141 439 V HA 0.784 4.892 4.120 -0.022 0.000 0.312 439 V C -0.604 175.578 176.094 0.146 0.000 1.157 439 V CA -1.357 61.005 62.300 0.104 0.000 1.041 439 V CB 2.144 33.998 31.823 0.051 0.000 1.071 439 V HN 0.640 nan 8.190 nan 0.000 0.441 440 K N 1.284 121.688 120.400 0.007 0.000 2.298 440 K HA 0.330 4.638 4.320 -0.022 0.000 0.280 440 K C 1.045 177.579 176.600 -0.110 0.000 1.032 440 K CA 0.228 56.417 56.287 -0.162 0.000 0.958 440 K CB 1.110 33.493 32.500 -0.195 0.000 0.978 440 K HN 0.847 nan 8.250 nan 0.000 0.472 441 K N 2.554 122.862 120.400 -0.153 0.000 2.074 441 K HA -0.214 4.093 4.320 -0.022 0.000 0.209 441 K C 1.376 177.930 176.600 -0.077 0.000 1.048 441 K CA 1.805 58.040 56.287 -0.088 0.000 0.926 441 K CB -0.077 32.364 32.500 -0.097 0.000 0.713 441 K HN 0.658 nan 8.250 nan 0.000 0.444 442 A N 1.286 124.041 122.820 -0.107 0.000 2.125 442 A HA -0.123 4.184 4.320 -0.022 0.000 0.219 442 A C 1.130 178.679 177.584 -0.058 0.000 1.156 442 A CA 0.915 52.904 52.037 -0.081 0.000 0.671 442 A CB -0.399 18.544 19.000 -0.095 0.000 0.794 442 A HN 0.340 nan 8.150 nan 0.000 0.459 443 N N 1.594 120.260 118.700 -0.056 0.000 2.968 443 N HA 0.104 4.831 4.740 -0.022 0.000 0.271 443 N C -0.725 174.775 175.510 -0.017 0.000 1.174 443 N CA 0.080 53.110 53.050 -0.034 0.000 1.096 443 N CB -0.248 38.220 38.487 -0.032 0.000 1.403 443 N HN 0.520 nan 8.380 nan 0.000 0.522 444 E N -0.443 119.748 120.200 -0.016 0.000 2.383 444 E HA 0.255 4.592 4.350 -0.022 0.000 0.264 444 E C 0.936 177.538 176.600 0.003 0.000 1.050 444 E CA 0.145 56.541 56.400 -0.006 0.000 0.896 444 E CB 0.490 30.184 29.700 -0.009 0.000 0.982 444 E HN 0.535 nan 8.360 nan 0.000 0.424 445 G N 1.999 110.806 108.800 0.012 0.000 2.212 445 G HA2 -0.284 3.663 3.960 -0.022 0.000 0.267 445 G HA3 -0.284 3.663 3.960 -0.022 0.000 0.267 445 G C -0.153 174.762 174.900 0.026 0.000 1.002 445 G CA 0.375 45.486 45.100 0.019 0.000 0.729 445 G HN 0.306 nan 8.290 nan 0.000 0.517 446 L N 2.217 123.458 121.223 0.029 0.000 2.265 446 L HA 0.765 5.092 4.340 -0.022 0.000 0.288 446 L C 0.688 177.602 176.870 0.074 0.000 1.058 446 L CA 0.320 55.186 54.840 0.042 0.000 0.809 446 L CB 0.965 43.044 42.059 0.033 0.000 1.179 446 L HN 0.531 nan 8.230 nan 0.000 0.429 447 T N 0.753 115.364 114.554 0.095 0.000 2.864 447 T HA 0.185 4.522 4.350 -0.022 0.000 0.289 447 T C 0.778 175.607 174.700 0.214 0.000 1.082 447 T CA -0.590 61.603 62.100 0.155 0.000 1.009 447 T CB 0.418 69.370 68.868 0.141 0.000 1.234 447 T HN 0.707 nan 8.240 nan 0.000 0.526 448 W N 1.380 122.742 121.300 0.102 0.000 2.308 448 W HA -0.210 4.436 4.660 -0.022 0.000 0.301 448 W C 0.959 177.561 176.519 0.138 0.000 1.220 448 W CA 1.919 59.346 57.345 0.136 0.000 1.240 448 W CB -0.343 29.182 29.460 0.108 0.000 1.142 448 W HN 0.675 nan 8.180 nan 0.000 0.521 449 N N 0.007 118.818 118.700 0.186 0.000 2.515 449 N HA -0.094 4.633 4.740 -0.022 0.000 0.185 449 N C 1.045 176.561 175.510 0.010 0.000 1.109 449 N CA 1.425 54.527 53.050 0.087 0.000 0.903 449 N CB -0.130 38.435 38.487 0.130 0.000 0.969 449 N HN 0.106 nan 8.380 nan 0.000 0.450 450 S N -0.765 114.935 115.700 0.001 0.000 2.741 450 S HA 0.312 4.769 4.470 -0.022 0.000 0.247 450 S C 1.210 175.774 174.600 -0.060 0.000 1.050 450 S CA -0.487 57.694 58.200 -0.032 0.000 1.025 450 S CB -0.321 62.877 63.200 -0.004 0.000 0.897 450 S HN 0.070 nan 8.310 nan 0.000 0.508 451 L N 0.619 121.791 121.223 -0.085 0.000 2.313 451 L HA 0.176 4.503 4.340 -0.022 0.000 0.214 451 L C 1.491 178.178 176.870 -0.304 0.000 1.119 451 L CA 0.563 55.383 54.840 -0.033 0.000 0.809 451 L CB -0.149 41.956 42.059 0.076 0.000 0.933 451 L HN 0.330 nan 8.230 nan 0.000 0.449 452 K N 1.230 121.245 120.400 -0.643 0.000 2.484 452 K HA -0.109 4.198 4.320 -0.022 0.000 0.280 452 K C -0.050 176.236 176.600 -0.523 0.000 1.013 452 K CA 0.512 56.152 56.287 -1.078 0.000 1.029 452 K CB 0.395 32.407 32.500 -0.813 0.000 0.902 452 K HN 0.124 nan 8.250 nan 0.000 0.481 453 D N 1.071 121.190 120.400 -0.470 0.000 3.079 453 D HA -0.162 4.466 4.640 -0.022 0.000 0.214 453 D C -0.157 176.125 176.300 -0.029 0.000 1.145 453 D CA 1.214 55.110 54.000 -0.174 0.000 0.958 453 D CB -0.339 40.375 40.800 -0.143 0.000 1.117 453 D HN 0.478 nan 8.370 nan 0.000 0.416 454 K N 0.504 120.937 120.400 0.054 0.000 2.362 454 K HA 0.477 4.784 4.320 -0.022 0.000 0.245 454 K C 0.850 177.590 176.600 0.234 0.000 1.040 454 K CA -0.281 56.090 56.287 0.141 0.000 0.961 454 K CB 0.838 33.423 32.500 0.141 0.000 1.252 454 K HN -0.010 nan 8.250 nan 0.000 0.503 455 K N 0.809 121.268 120.400 0.098 0.000 2.182 455 K HA 0.305 4.612 4.320 -0.022 0.000 0.262 455 K C -0.436 176.073 176.600 -0.151 0.000 0.957 455 K CA -0.474 55.821 56.287 0.014 0.000 0.842 455 K CB 1.636 34.130 32.500 -0.011 0.000 1.099 455 K HN 0.697 nan 8.250 nan 0.000 0.438 456 S N 0.441 115.984 115.700 -0.263 0.000 2.568 456 S HA 0.574 5.031 4.470 -0.022 0.000 0.293 456 S C -0.660 173.798 174.600 -0.237 0.000 1.089 456 S CA -0.824 57.099 58.200 -0.463 0.000 0.945 456 S CB 1.115 63.663 63.200 -1.088 0.000 1.077 456 S HN 0.610 nan 8.310 nan 0.000 0.485 457 c N 3.483 121.879 118.600 -0.340 0.000 2.322 457 c HA 0.668 5.225 4.570 -0.022 0.000 0.324 457 c C -0.380 173.604 174.090 -0.177 0.000 1.249 457 c CA -0.569 55.656 56.329 -0.173 0.000 1.453 457 c CB -0.512 41.874 42.510 -0.207 0.000 2.145 457 c HN 0.912 nan 8.230 nan 0.000 0.466 458 H N 1.131 120.300 119.070 0.165 0.000 2.622 458 H HA 0.266 4.809 4.556 -0.022 0.000 0.363 458 H C 0.962 176.371 175.328 0.135 0.000 1.151 458 H CA -0.066 56.130 56.048 0.245 0.000 1.184 458 H CB 2.018 31.990 29.762 0.349 0.000 1.643 458 H HN 0.687 nan 8.280 nan 0.000 0.531 459 T N 0.336 115.002 114.554 0.187 0.000 2.684 459 T HA 0.067 4.404 4.350 -0.022 0.000 0.267 459 T C 0.839 175.473 174.700 -0.110 0.000 1.036 459 T CA 0.928 62.985 62.100 -0.072 0.000 1.148 459 T CB 0.111 68.841 68.868 -0.230 0.000 0.863 459 T HN 0.755 nan 8.240 nan 0.000 0.436 460 A N -0.513 122.333 122.820 0.042 0.000 2.571 460 A HA 0.540 4.848 4.320 -0.022 0.000 0.296 460 A C -0.648 176.907 177.584 -0.048 0.000 1.005 460 A CA -0.745 51.333 52.037 0.068 0.000 0.682 460 A CB 0.611 19.727 19.000 0.193 0.000 1.292 460 A HN 0.397 nan 8.150 nan 0.000 0.420 461 V N 2.198 121.917 119.914 -0.325 0.000 2.814 461 V HA 0.221 4.328 4.120 -0.022 0.000 0.307 461 V C 0.967 176.755 176.094 -0.509 0.000 1.089 461 V CA 2.018 63.763 62.300 -0.925 0.000 1.212 461 V CB 0.368 31.581 31.823 -1.016 0.000 0.912 461 V HN 1.123 nan 8.190 nan 0.000 0.497 462 D N 0.816 120.888 120.400 -0.546 0.000 2.911 462 D HA -0.148 4.479 4.640 -0.022 0.000 0.199 462 D C 0.565 176.716 176.300 -0.250 0.000 1.041 462 D CA 1.261 55.133 54.000 -0.213 0.000 1.013 462 D CB -0.534 40.174 40.800 -0.153 0.000 1.093 462 D HN 0.716 nan 8.370 nan 0.000 0.431 463 R N 0.020 120.416 120.500 -0.173 0.000 2.532 463 R HA 0.491 4.818 4.340 -0.022 0.000 0.272 463 R C 1.527 177.883 176.300 0.094 0.000 1.032 463 R CA -0.024 55.978 56.100 -0.163 0.000 1.089 463 R CB 0.696 30.899 30.300 -0.161 0.000 1.098 463 R HN -0.068 nan 8.270 nan 0.000 0.526 464 T N 1.159 115.796 114.554 0.139 0.000 2.588 464 T HA -0.193 4.144 4.350 -0.022 0.000 0.261 464 T C 1.793 176.591 174.700 0.163 0.000 1.069 464 T CA 1.811 64.013 62.100 0.171 0.000 1.172 464 T CB -0.250 68.641 68.868 0.038 0.000 0.863 464 T HN 0.736 nan 8.240 nan 0.000 0.408 465 A N 1.031 124.005 122.820 0.256 0.000 1.930 465 A HA 0.210 4.517 4.320 -0.022 0.000 0.217 465 A C 2.527 180.286 177.584 0.291 0.000 1.175 465 A CA 1.699 53.910 52.037 0.292 0.000 0.627 465 A CB -1.129 18.157 19.000 0.476 0.000 0.815 465 A HN 0.538 nan 8.150 nan 0.000 0.443 466 G N -2.936 106.033 108.800 0.281 0.000 2.551 466 G HA2 -0.006 3.942 3.960 -0.022 0.000 0.216 466 G HA3 -0.006 3.942 3.960 -0.022 0.000 0.216 466 G C 1.230 176.382 174.900 0.421 0.000 1.137 466 G CA 0.900 46.200 45.100 0.334 0.000 0.798 466 G HN 0.617 nan 8.290 nan 0.000 0.536 467 W N -0.387 120.949 121.300 0.060 0.000 5.029 467 W HA 0.085 4.732 4.660 -0.023 0.000 0.184 467 W C 1.392 177.852 176.519 -0.098 0.000 1.092 467 W CA 0.136 57.458 57.345 -0.038 0.000 2.098 467 W CB -0.203 29.199 29.460 -0.096 0.000 0.777 467 W HN 0.040 nan 8.180 nan 0.000 1.010 468 N N 1.617 120.389 118.700 0.120 0.000 2.120 468 N HA -0.158 4.569 4.740 -0.022 0.000 0.188 468 N C 1.552 177.032 175.510 -0.049 0.000 1.024 468 N CA 2.036 55.102 53.050 0.026 0.000 0.852 468 N CB -0.611 37.976 38.487 0.166 0.000 1.003 468 N HN 0.093 nan 8.380 nan 0.000 0.424 469 I N 1.655 122.233 120.570 0.012 0.000 2.133 469 I HA -0.116 4.041 4.170 -0.022 0.000 0.238 469 I C -0.638 175.425 176.117 -0.090 0.000 1.074 469 I CA 1.218 62.513 61.300 -0.008 0.000 1.342 469 I CB -2.365 35.644 38.000 0.014 0.000 1.053 469 I HN 0.069 nan 8.210 nan 0.000 0.404 470 P HA -0.136 nan 4.420 nan 0.000 0.216 470 P C 1.890 179.006 177.300 -0.308 0.000 1.153 470 P CA 1.509 64.473 63.100 -0.228 0.000 0.848 470 P CB -0.106 31.126 31.700 -0.781 0.000 0.787 471 M N -0.686 118.597 119.600 -0.528 0.000 2.254 471 M HA 0.043 4.510 4.480 -0.022 0.000 0.265 471 M C 2.367 178.416 176.300 -0.418 0.000 1.066 471 M CA 1.492 56.404 55.300 -0.646 0.000 1.123 471 M CB -2.197 29.652 32.600 -1.251 0.000 1.388 471 M HN -0.017 nan 8.290 nan 0.000 0.425 472 G N 0.288 108.904 108.800 -0.307 0.000 2.402 472 G HA2 -0.141 3.806 3.960 -0.022 0.000 0.216 472 G HA3 -0.141 3.806 3.960 -0.022 0.000 0.216 472 G C 1.701 176.536 174.900 -0.109 0.000 1.162 472 G CA 0.393 45.388 45.100 -0.174 0.000 0.777 472 G HN 0.391 nan 8.290 nan 0.000 0.539 473 L N -0.035 121.145 121.223 -0.072 0.000 2.046 473 L HA -0.016 4.311 4.340 -0.022 0.000 0.208 473 L C 2.838 179.715 176.870 0.013 0.000 1.077 473 L CA 0.748 55.600 54.840 0.020 0.000 0.747 473 L CB -0.309 41.822 42.059 0.119 0.000 0.896 473 L HN 0.192 nan 8.230 nan 0.000 0.432 474 I N -1.198 119.299 120.570 -0.121 0.000 2.252 474 I HA -0.238 3.919 4.170 -0.022 0.000 0.245 474 I C 2.421 178.370 176.117 -0.281 0.000 1.102 474 I CA 0.783 61.868 61.300 -0.358 0.000 1.385 474 I CB -0.153 37.364 38.000 -0.804 0.000 1.064 474 I HN -0.012 nan 8.210 nan 0.000 0.414 475 V N 1.208 121.012 119.914 -0.184 0.000 2.255 475 V HA -0.314 3.793 4.120 -0.022 0.000 0.247 475 V C 2.178 178.241 176.094 -0.052 0.000 1.051 475 V CA 2.149 64.403 62.300 -0.078 0.000 1.018 475 V CB -0.841 30.976 31.823 -0.011 0.000 0.641 475 V HN 0.444 nan 8.190 nan 0.000 0.445 476 N N -0.005 118.669 118.700 -0.043 0.000 2.061 476 N HA -0.215 4.512 4.740 -0.022 0.000 0.193 476 N C 1.924 177.430 175.510 -0.005 0.000 1.030 476 N CA 1.629 54.668 53.050 -0.018 0.000 0.856 476 N CB -0.367 38.113 38.487 -0.012 0.000 1.023 476 N HN 0.593 nan 8.380 nan 0.000 0.424 477 Q N -0.883 118.915 119.800 -0.002 0.000 2.119 477 Q HA -0.036 4.291 4.340 -0.022 0.000 0.201 477 Q C 1.628 177.634 176.000 0.010 0.000 0.972 477 Q CA 1.641 57.459 55.803 0.025 0.000 0.847 477 Q CB -0.065 28.718 28.738 0.074 0.000 0.903 477 Q HN 0.583 nan 8.270 nan 0.000 0.433 478 T N -3.502 111.038 114.554 -0.023 0.000 3.107 478 T HA 0.203 4.540 4.350 -0.022 0.000 0.249 478 T C 1.232 175.933 174.700 0.002 0.000 1.096 478 T CA 0.271 62.372 62.100 0.001 0.000 1.012 478 T CB 0.197 69.068 68.868 0.005 0.000 0.977 478 T HN 0.371 nan 8.240 nan 0.000 0.527 479 G N 0.819 109.617 108.800 -0.004 0.000 2.395 479 G HA2 -0.157 3.790 3.960 -0.022 0.000 0.300 479 G HA3 -0.157 3.790 3.960 -0.022 0.000 0.300 479 G C -0.027 174.872 174.900 -0.001 0.000 0.998 479 G CA 0.496 45.596 45.100 -0.001 0.000 1.046 479 G HN 1.110 nan 8.290 nan 0.000 0.513 480 S N -2.132 113.566 115.700 -0.004 0.000 2.537 480 S HA 0.461 4.918 4.470 -0.022 0.000 0.270 480 S C 0.708 175.306 174.600 -0.003 0.000 1.142 480 S CA 0.039 58.235 58.200 -0.007 0.000 0.870 480 S CB 1.038 64.236 63.200 -0.004 0.000 1.112 480 S HN 0.639 nan 8.310 nan 0.000 0.466 481 c N 3.310 121.896 118.600 -0.022 0.000 2.697 481 c HA 0.473 5.030 4.570 -0.022 0.000 0.267 481 c C 1.802 175.754 174.090 -0.231 0.000 1.278 481 c CA 0.361 56.667 56.329 -0.039 0.000 1.708 481 c CB -1.519 40.968 42.510 -0.037 0.000 1.860 481 c HN 0.843 nan 8.230 nan 0.000 0.589 482 A N 0.920 123.642 122.820 -0.163 0.000 2.916 482 A HA 0.296 4.604 4.320 -0.022 0.000 0.254 482 A C 1.103 178.596 177.584 -0.150 0.000 1.544 482 A CA -0.322 51.589 52.037 -0.210 0.000 1.224 482 A CB -1.164 17.781 19.000 -0.092 0.000 1.012 482 A HN 0.730 nan 8.150 nan 0.000 0.636 483 F N -0.033 119.920 119.950 0.004 0.000 2.494 483 F HA -0.139 4.376 4.527 -0.021 0.000 0.298 483 F C 1.442 177.294 175.800 0.087 0.000 1.106 483 F CA 0.742 58.727 58.000 -0.026 0.000 1.452 483 F CB -0.290 38.627 39.000 -0.138 0.000 1.085 483 F HN 0.439 nan 8.300 nan 0.000 0.569 484 D N 0.542 120.972 120.400 0.050 0.000 2.349 484 D HA -0.095 4.532 4.640 -0.022 0.000 0.224 484 D C 1.116 177.503 176.300 0.146 0.000 1.029 484 D CA 0.479 54.593 54.000 0.190 0.000 0.879 484 D CB -0.274 40.564 40.800 0.063 0.000 0.906 484 D HN 0.565 nan 8.370 nan 0.000 0.528 485 E N -1.434 118.832 120.200 0.109 0.000 2.539 485 E HA 0.132 4.469 4.350 -0.022 0.000 0.215 485 E C 0.896 177.546 176.600 0.083 0.000 0.965 485 E CA -0.377 56.070 56.400 0.079 0.000 1.019 485 E CB 0.149 29.862 29.700 0.022 0.000 1.059 485 E HN 0.078 nan 8.360 nan 0.000 0.496 486 F N 0.413 120.325 119.950 -0.063 0.000 2.084 486 F HA 0.040 4.554 4.527 -0.022 0.000 0.296 486 F C 0.333 175.954 175.800 -0.299 0.000 1.111 486 F CA 1.036 58.890 58.000 -0.245 0.000 1.224 486 F CB 0.245 39.000 39.000 -0.409 0.000 0.991 486 F HN -0.179 nan 8.300 nan 0.000 0.471 487 F N 0.174 120.223 119.950 0.164 0.000 2.377 487 F HA 0.214 4.729 4.527 -0.020 0.000 0.328 487 F C 1.743 177.568 175.800 0.041 0.000 1.094 487 F CA -0.120 57.923 58.000 0.071 0.000 1.093 487 F CB 0.938 40.074 39.000 0.227 0.000 1.214 487 F HN -0.098 nan 8.300 nan 0.000 0.518 488 S N 0.548 116.368 115.700 0.201 0.000 2.355 488 S HA -0.017 4.440 4.470 -0.022 0.000 0.222 488 S C 0.276 174.963 174.600 0.145 0.000 1.031 488 S CA 0.658 58.927 58.200 0.114 0.000 0.993 488 S CB -0.207 63.032 63.200 0.064 0.000 0.859 488 S HN 0.725 nan 8.310 nan 0.000 0.453 489 Q N -0.566 119.336 119.800 0.171 0.000 2.418 489 Q HA 0.734 5.061 4.340 -0.022 0.000 0.282 489 Q C -1.645 174.449 176.000 0.157 0.000 1.044 489 Q CA -0.566 55.324 55.803 0.146 0.000 0.813 489 Q CB 2.575 31.367 28.738 0.091 0.000 1.428 489 Q HN 0.291 nan 8.270 nan 0.000 0.402 490 S N -0.008 115.788 115.700 0.160 0.000 2.607 490 S HA 0.491 4.948 4.470 -0.022 0.000 0.273 490 S C -1.664 173.037 174.600 0.168 0.000 1.148 490 S CA -0.594 57.713 58.200 0.178 0.000 0.833 490 S CB 1.786 65.159 63.200 0.289 0.000 1.130 490 S HN 0.700 nan 8.310 nan 0.000 0.470 491 c N 2.635 121.350 118.600 0.190 0.000 2.271 491 c HA 0.833 5.390 4.570 -0.022 0.000 0.323 491 c C 0.010 174.274 174.090 0.291 0.000 1.245 491 c CA -0.229 56.225 56.329 0.208 0.000 1.548 491 c CB -1.265 41.361 42.510 0.194 0.000 2.214 491 c HN 0.868 nan 8.230 nan 0.000 0.477 492 A N 8.103 131.054 122.820 0.218 0.000 2.709 492 A HA 0.637 4.944 4.320 -0.022 0.000 0.332 492 A C -2.802 174.822 177.584 0.066 0.000 1.241 492 A CA -1.121 51.009 52.037 0.155 0.000 0.782 492 A CB 0.283 19.309 19.000 0.043 0.000 1.109 492 A HN 0.699 nan 8.150 nan 0.000 0.472 493 P HA 0.270 nan 4.420 nan 0.000 0.262 493 P C 1.209 178.539 177.300 0.050 0.000 1.182 493 P CA 2.131 65.312 63.100 0.136 0.000 0.761 493 P CB 0.831 32.716 31.700 0.308 0.000 0.795 494 G N 1.444 110.253 108.800 0.015 0.000 2.213 494 G HA2 -0.111 3.836 3.960 -0.022 0.000 0.226 494 G HA3 -0.111 3.836 3.960 -0.022 0.000 0.226 494 G C 0.431 175.286 174.900 -0.075 0.000 0.992 494 G CA 0.012 45.093 45.100 -0.032 0.000 0.632 494 G HN 0.829 nan 8.290 nan 0.000 0.511 495 A N 0.068 122.839 122.820 -0.081 0.000 2.259 495 A HA 0.585 4.892 4.320 -0.022 0.000 0.278 495 A C 0.321 177.907 177.584 0.002 0.000 1.107 495 A CA 0.576 52.581 52.037 -0.054 0.000 0.828 495 A CB 0.250 19.231 19.000 -0.032 0.000 1.111 495 A HN 0.569 nan 8.150 nan 0.000 0.498 496 D N -0.039 120.375 120.400 0.024 0.000 2.434 496 D HA 0.190 4.817 4.640 -0.022 0.000 0.252 496 D C -1.678 174.644 176.300 0.037 0.000 1.185 496 D CA -1.473 52.544 54.000 0.030 0.000 0.886 496 D CB 0.795 41.616 40.800 0.036 0.000 1.148 496 D HN 0.059 nan 8.370 nan 0.000 0.483 497 P HA -0.144 nan 4.420 nan 0.000 0.220 497 P C 0.467 177.791 177.300 0.039 0.000 1.144 497 P CA 1.397 64.517 63.100 0.035 0.000 0.800 497 P CB 0.150 31.864 31.700 0.024 0.000 0.772 498 K N -0.660 119.762 120.400 0.036 0.000 2.361 498 K HA 0.077 4.384 4.320 -0.022 0.000 0.196 498 K C 1.119 177.746 176.600 0.045 0.000 1.039 498 K CA 0.214 56.523 56.287 0.036 0.000 1.001 498 K CB -0.146 32.372 32.500 0.029 0.000 0.795 498 K HN 0.217 nan 8.250 nan 0.000 0.495 499 S N 1.318 117.051 115.700 0.055 0.000 2.614 499 S HA 0.087 4.544 4.470 -0.022 0.000 0.265 499 S C 1.284 175.935 174.600 0.085 0.000 1.303 499 S CA -0.855 57.387 58.200 0.069 0.000 1.000 499 S CB 1.225 64.474 63.200 0.082 0.000 0.935 499 S HN 0.292 nan 8.310 nan 0.000 0.551 500 R N 0.616 121.173 120.500 0.096 0.000 2.159 500 R HA -0.077 4.250 4.340 -0.022 0.000 0.237 500 R C 1.697 178.085 176.300 0.147 0.000 1.131 500 R CA 1.416 57.584 56.100 0.114 0.000 0.982 500 R CB -1.192 29.180 30.300 0.119 0.000 0.868 500 R HN 0.694 nan 8.270 nan 0.000 0.453 501 L N 0.417 121.740 121.223 0.168 0.000 2.353 501 L HA -0.108 4.219 4.340 -0.022 0.000 0.220 501 L C 1.629 178.589 176.870 0.150 0.000 1.133 501 L CA 0.665 55.621 54.840 0.193 0.000 0.798 501 L CB -0.078 42.112 42.059 0.219 0.000 0.922 501 L HN 0.323 nan 8.230 nan 0.000 0.445 502 c N -1.273 117.398 118.600 0.118 0.000 3.038 502 c HA 0.317 4.874 4.570 -0.022 0.000 0.279 502 c C 2.669 176.820 174.090 0.103 0.000 1.276 502 c CA -0.145 56.246 56.329 0.105 0.000 1.697 502 c CB -0.491 42.066 42.510 0.078 0.000 2.032 502 c HN 0.528 nan 8.230 nan 0.000 0.636 503 A N 0.575 123.456 122.820 0.102 0.000 2.024 503 A HA -0.097 4.210 4.320 -0.022 0.000 0.220 503 A C 1.711 179.350 177.584 0.091 0.000 1.164 503 A CA 1.645 53.733 52.037 0.087 0.000 0.643 503 A CB -0.246 18.802 19.000 0.081 0.000 0.806 503 A HN 0.453 nan 8.150 nan 0.000 0.451 504 L N -0.859 120.428 121.223 0.106 0.000 2.585 504 L HA 0.166 4.493 4.340 -0.022 0.000 0.226 504 L C 0.713 177.701 176.870 0.197 0.000 1.113 504 L CA -0.078 54.827 54.840 0.108 0.000 0.876 504 L CB -0.650 41.442 42.059 0.055 0.000 1.072 504 L HN 0.338 nan 8.230 nan 0.000 0.468 505 c N -0.547 118.171 118.600 0.197 0.000 2.657 505 c HA 0.434 4.991 4.570 -0.022 0.000 0.404 505 c C 1.798 175.975 174.090 0.144 0.000 1.291 505 c CA 0.072 56.542 56.329 0.235 0.000 2.218 505 c CB 0.671 43.277 42.510 0.160 0.000 2.687 505 c HN 0.548 nan 8.230 nan 0.000 0.634 506 A N 1.412 124.254 122.820 0.038 0.000 2.259 506 A HA 0.569 4.876 4.320 -0.022 0.000 0.213 506 A C 1.193 178.734 177.584 -0.070 0.000 1.209 506 A CA 1.011 53.017 52.037 -0.050 0.000 0.910 506 A CB -0.757 18.112 19.000 -0.219 0.000 0.946 506 A HN 2.035 nan 8.150 nan 0.000 0.497 507 G N 0.922 109.682 108.800 -0.065 0.000 2.569 507 G HA2 -0.171 3.776 3.960 -0.022 0.000 0.259 507 G HA3 -0.171 3.776 3.960 -0.022 0.000 0.259 507 G C -0.161 174.686 174.900 -0.088 0.000 1.263 507 G CA 0.319 45.384 45.100 -0.058 0.000 0.928 507 G HN 1.033 nan 8.290 nan 0.000 0.572 508 D N -0.939 119.424 120.400 -0.061 0.000 2.539 508 D HA 0.399 5.026 4.640 -0.022 0.000 0.280 508 D C 1.167 177.437 176.300 -0.050 0.000 1.208 508 D CA 0.244 54.210 54.000 -0.056 0.000 1.088 508 D CB -0.111 40.666 40.800 -0.038 0.000 1.149 508 D HN 0.258 nan 8.370 nan 0.000 0.596 509 D N -0.854 119.526 120.400 -0.034 0.000 2.191 509 D HA -0.198 4.429 4.640 -0.022 0.000 0.195 509 D C 1.460 177.748 176.300 -0.019 0.000 1.003 509 D CA 1.520 55.506 54.000 -0.022 0.000 0.867 509 D CB 0.093 40.887 40.800 -0.010 0.000 0.926 509 D HN 0.488 nan 8.370 nan 0.000 0.450 510 Q N -1.527 118.262 119.800 -0.018 0.000 2.282 510 Q HA 0.262 4.589 4.340 -0.022 0.000 0.206 510 Q C 1.042 177.033 176.000 -0.014 0.000 0.878 510 Q CA 0.440 56.235 55.803 -0.013 0.000 0.944 510 Q CB 1.440 30.172 28.738 -0.011 0.000 1.100 510 Q HN 0.311 nan 8.270 nan 0.000 0.509 511 G N 1.141 109.929 108.800 -0.021 0.000 2.157 511 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.248 511 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.248 511 G C 0.107 174.998 174.900 -0.015 0.000 0.979 511 G CA -0.063 45.026 45.100 -0.019 0.000 0.650 511 G HN 0.217 nan 8.290 nan 0.000 0.529 512 L N -0.100 121.112 121.223 -0.018 0.000 2.439 512 L HA 0.535 4.862 4.340 -0.022 0.000 0.259 512 L C 0.937 177.794 176.870 -0.021 0.000 1.129 512 L CA -0.120 54.711 54.840 -0.016 0.000 0.803 512 L CB 0.525 42.574 42.059 -0.016 0.000 1.161 512 L HN 0.081 nan 8.230 nan 0.000 0.462 513 D N 0.169 120.558 120.400 -0.019 0.000 2.907 513 D HA -0.172 4.455 4.640 -0.022 0.000 0.226 513 D C 0.207 176.497 176.300 -0.018 0.000 1.141 513 D CA 0.888 54.874 54.000 -0.024 0.000 0.779 513 D CB -0.677 40.102 40.800 -0.036 0.000 1.095 513 D HN 0.505 nan 8.370 nan 0.000 0.430 514 K N -0.146 120.250 120.400 -0.006 0.000 2.453 514 K HA 0.135 4.442 4.320 -0.022 0.000 0.280 514 K C 0.901 177.514 176.600 0.021 0.000 1.045 514 K CA 0.746 57.038 56.287 0.009 0.000 1.059 514 K CB 0.150 32.660 32.500 0.017 0.000 0.901 514 K HN 0.456 nan 8.250 nan 0.000 0.475 515 c N 2.586 121.209 118.600 0.038 0.000 4.617 515 c HA -0.173 4.384 4.570 -0.022 0.000 0.260 515 c C 0.419 174.531 174.090 0.036 0.000 1.288 515 c CA 0.270 56.633 56.329 0.057 0.000 1.668 515 c CB -2.583 39.961 42.510 0.056 0.000 1.518 515 c HN 0.694 nan 8.230 nan 0.000 0.708 516 V N -0.499 119.416 119.914 0.002 0.000 2.715 516 V HA 0.485 4.592 4.120 -0.022 0.000 0.299 516 V C -1.237 174.819 176.094 -0.064 0.000 1.054 516 V CA -0.607 61.671 62.300 -0.038 0.000 1.077 516 V CB 0.666 32.445 31.823 -0.073 0.000 0.972 516 V HN 0.382 nan 8.190 nan 0.000 0.484 517 P HA 0.269 nan 4.420 nan 0.000 0.220 517 P C -0.987 175.975 177.300 -0.565 0.000 1.806 517 P CA 0.152 63.191 63.100 -0.102 0.000 0.976 517 P CB -0.567 31.186 31.700 0.088 0.000 1.952 518 N N -1.546 116.632 118.700 -0.871 0.000 2.934 518 N HA 0.117 4.844 4.740 -0.022 0.000 0.253 518 N C 0.476 175.514 175.510 -0.786 0.000 1.466 518 N CA -0.770 51.702 53.050 -0.963 0.000 0.858 518 N CB 0.065 38.314 38.487 -0.397 0.000 1.459 518 N HN -0.195 nan 8.380 nan 0.000 0.532 519 S N -0.966 114.501 115.700 -0.389 0.000 2.603 519 S HA -0.025 4.432 4.470 -0.022 0.000 0.229 519 S C 0.972 175.562 174.600 -0.017 0.000 0.972 519 S CA 0.300 58.486 58.200 -0.024 0.000 0.935 519 S CB -0.464 62.805 63.200 0.115 0.000 0.769 519 S HN 0.566 nan 8.310 nan 0.000 0.536 520 K N 0.877 121.229 120.400 -0.080 0.000 2.147 520 K HA -0.029 4.278 4.320 -0.022 0.000 0.205 520 K C 0.799 177.369 176.600 -0.049 0.000 1.049 520 K CA 1.029 57.284 56.287 -0.054 0.000 0.936 520 K CB -0.129 32.332 32.500 -0.065 0.000 0.722 520 K HN 0.491 nan 8.250 nan 0.000 0.446 521 E N 2.045 122.218 120.200 -0.046 0.000 2.299 521 E HA -0.053 4.284 4.350 -0.022 0.000 0.272 521 E C 0.642 177.230 176.600 -0.020 0.000 1.043 521 E CA 0.307 56.698 56.400 -0.015 0.000 0.895 521 E CB 1.069 30.799 29.700 0.049 0.000 1.011 521 E HN -0.043 nan 8.360 nan 0.000 0.432 522 K N 3.518 123.817 120.400 -0.169 0.000 2.074 522 K HA -0.202 4.105 4.320 -0.022 0.000 0.209 522 K C 0.195 176.620 176.600 -0.293 0.000 1.048 522 K CA 1.430 57.511 56.287 -0.344 0.000 0.926 522 K CB -0.095 31.990 32.500 -0.692 0.000 0.713 522 K HN 0.616 nan 8.250 nan 0.000 0.444 523 Y N -0.765 119.545 120.300 0.016 0.000 2.683 523 Y HA 0.126 4.662 4.550 -0.023 0.000 0.297 523 Y C -0.309 175.637 175.900 0.077 0.000 1.147 523 Y CA -1.063 57.038 58.100 0.002 0.000 1.274 523 Y CB -0.730 37.720 38.460 -0.017 0.000 1.143 523 Y HN 0.041 nan 8.280 nan 0.000 0.527 524 Y N 1.107 121.471 120.300 0.106 0.000 2.309 524 Y HA 0.515 5.051 4.550 -0.023 0.000 0.327 524 Y C 0.919 176.876 175.900 0.095 0.000 1.172 524 Y CA 0.555 58.711 58.100 0.092 0.000 1.280 524 Y CB 0.380 38.875 38.460 0.058 0.000 1.234 524 Y HN 0.428 nan 8.280 nan 0.000 0.512 525 G N 3.745 112.034 108.800 -0.852 0.000 2.760 525 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.246 525 G HA3 -0.331 3.616 3.960 -0.022 0.000 0.246 525 G C -0.215 174.544 174.900 -0.236 0.000 1.359 525 G CA 0.009 44.688 45.100 -0.703 0.000 0.861 525 G HN 0.731 nan 8.290 nan 0.000 0.541 526 Y N 0.269 120.539 120.300 -0.050 0.000 2.097 526 Y HA -0.116 4.422 4.550 -0.021 0.000 0.282 526 Y C 3.469 179.424 175.900 0.091 0.000 1.152 526 Y CA 2.661 60.773 58.100 0.020 0.000 1.136 526 Y CB -1.061 37.392 38.460 -0.012 0.000 0.975 526 Y HN 0.606 nan 8.280 nan 0.000 0.498 527 T N -0.656 114.074 114.554 0.293 0.000 2.777 527 T HA -0.127 4.210 4.350 -0.022 0.000 0.266 527 T C 2.269 177.094 174.700 0.208 0.000 1.040 527 T CA 1.394 63.690 62.100 0.327 0.000 1.141 527 T CB -0.975 68.101 68.868 0.347 0.000 0.868 527 T HN 0.571 nan 8.240 nan 0.000 0.444 528 G N 1.192 110.071 108.800 0.133 0.000 2.421 528 G HA2 -0.054 3.893 3.960 -0.022 0.000 0.216 528 G HA3 -0.054 3.893 3.960 -0.022 0.000 0.216 528 G C 1.858 176.824 174.900 0.111 0.000 1.171 528 G CA 0.904 46.067 45.100 0.104 0.000 0.775 528 G HN 0.568 nan 8.290 nan 0.000 0.543 529 A N 0.282 123.159 122.820 0.096 0.000 1.902 529 A HA 0.027 4.334 4.320 -0.022 0.000 0.217 529 A C 2.196 179.797 177.584 0.030 0.000 1.181 529 A CA 1.668 53.736 52.037 0.052 0.000 0.623 529 A CB -0.566 18.485 19.000 0.086 0.000 0.818 529 A HN 0.405 nan 8.150 nan 0.000 0.443 530 F N 0.447 120.377 119.950 -0.034 0.000 2.186 530 F HA -0.072 4.442 4.527 -0.021 0.000 0.299 530 F C 2.279 178.024 175.800 -0.091 0.000 1.090 530 F CA 1.617 59.594 58.000 -0.038 0.000 1.307 530 F CB -0.242 38.782 39.000 0.039 0.000 1.019 530 F HN 0.212 nan 8.300 nan 0.000 0.489 531 R N -0.505 119.776 120.500 -0.366 0.000 2.120 531 R HA -0.209 4.118 4.340 -0.022 0.000 0.234 531 R C 2.570 178.588 176.300 -0.471 0.000 1.123 531 R CA 1.543 57.184 56.100 -0.764 0.000 0.975 531 R CB -1.115 28.457 30.300 -1.213 0.000 0.866 531 R HN 0.534 nan 8.270 nan 0.000 0.446 532 c N 0.433 118.724 118.600 -0.516 0.000 2.429 532 c HA -0.068 4.489 4.570 -0.022 0.000 0.277 532 c C 2.517 176.318 174.090 -0.481 0.000 1.262 532 c CA 0.811 56.622 56.329 -0.863 0.000 1.733 532 c CB -1.013 41.001 42.510 -0.828 0.000 2.010 532 c HN 0.653 nan 8.230 nan 0.000 0.483 533 L N 2.003 123.014 121.223 -0.353 0.000 2.072 533 L HA 0.219 4.546 4.340 -0.022 0.000 0.205 533 L C 2.621 179.378 176.870 -0.188 0.000 1.079 533 L CA 2.426 57.123 54.840 -0.239 0.000 0.752 533 L CB -0.933 41.024 42.059 -0.170 0.000 0.906 533 L HN 0.297 nan 8.230 nan 0.000 0.436 534 A N -0.767 121.888 122.820 -0.274 0.000 2.019 534 A HA -0.178 4.129 4.320 -0.022 0.000 0.219 534 A C 2.067 179.637 177.584 -0.024 0.000 1.164 534 A CA 1.768 53.750 52.037 -0.092 0.000 0.644 534 A CB -0.564 18.389 19.000 -0.078 0.000 0.805 534 A HN 0.656 nan 8.150 nan 0.000 0.449 535 E N -0.719 119.431 120.200 -0.083 0.000 2.479 535 E HA 0.024 4.361 4.350 -0.022 0.000 0.193 535 E C -0.535 176.029 176.600 -0.061 0.000 1.049 535 E CA 0.208 56.588 56.400 -0.034 0.000 0.870 535 E CB 0.156 29.847 29.700 -0.014 0.000 0.944 535 E HN 0.454 nan 8.360 nan 0.000 0.492 536 D N -0.413 119.927 120.400 -0.100 0.000 3.017 536 D HA -0.153 4.474 4.640 -0.022 0.000 0.220 536 D C 0.968 177.208 176.300 -0.099 0.000 1.141 536 D CA 0.374 54.319 54.000 -0.091 0.000 0.848 536 D CB -1.378 39.386 40.800 -0.060 0.000 1.102 536 D HN 0.125 nan 8.370 nan 0.000 0.427 537 V N -0.499 119.322 119.914 -0.156 0.000 2.379 537 V HA 0.037 4.144 4.120 -0.022 0.000 0.245 537 V C 1.753 177.755 176.094 -0.153 0.000 1.044 537 V CA 2.056 64.259 62.300 -0.162 0.000 1.036 537 V CB 0.147 31.792 31.823 -0.297 0.000 0.664 537 V HN 0.374 nan 8.190 nan 0.000 0.453 538 G N -1.444 107.239 108.800 -0.195 0.000 2.511 538 G HA2 0.393 4.340 3.960 -0.022 0.000 0.318 538 G HA3 0.393 4.340 3.960 -0.022 0.000 0.318 538 G C -0.297 174.521 174.900 -0.135 0.000 1.210 538 G CA -0.210 44.794 45.100 -0.160 0.000 0.969 538 G HN 0.112 nan 8.290 nan 0.000 0.484 539 D N -1.137 119.196 120.400 -0.111 0.000 2.289 539 D HA 0.022 4.649 4.640 -0.022 0.000 0.207 539 D C 0.539 176.773 176.300 -0.109 0.000 0.966 539 D CA 0.865 54.816 54.000 -0.081 0.000 0.868 539 D CB 1.183 41.964 40.800 -0.033 0.000 0.943 539 D HN 0.129 nan 8.370 nan 0.000 0.514 540 V N -0.111 119.681 119.914 -0.204 0.000 2.888 540 V HA 0.655 4.763 4.120 -0.022 0.000 0.309 540 V C -1.768 174.029 176.094 -0.495 0.000 1.114 540 V CA -0.799 61.301 62.300 -0.333 0.000 0.940 540 V CB 2.052 33.643 31.823 -0.387 0.000 1.021 540 V HN 0.042 nan 8.190 nan 0.000 0.426 541 A N 5.633 128.174 122.820 -0.465 0.000 2.331 541 A HA 0.886 5.193 4.320 -0.022 0.000 0.320 541 A C -1.323 175.973 177.584 -0.480 0.000 1.138 541 A CA -0.382 51.429 52.037 -0.377 0.000 0.790 541 A CB 0.966 19.924 19.000 -0.069 0.000 1.206 541 A HN 0.753 nan 8.150 nan 0.000 0.470 542 F N 2.869 122.797 119.950 -0.037 0.000 2.313 542 F HA 0.496 5.010 4.527 -0.022 0.000 0.369 542 F C 0.649 176.529 175.800 0.135 0.000 1.109 542 F CA -0.265 57.769 58.000 0.056 0.000 1.132 542 F CB 1.309 40.326 39.000 0.028 0.000 1.291 542 F HN 0.543 nan 8.300 nan 0.000 0.496 543 V N 0.007 120.101 119.914 0.299 0.000 3.149 543 V HA 0.698 4.805 4.120 -0.022 0.000 0.310 543 V C -0.873 175.388 176.094 0.278 0.000 1.353 543 V CA -1.370 61.126 62.300 0.328 0.000 1.040 543 V CB 1.939 33.899 31.823 0.228 0.000 1.136 543 V HN 0.494 nan 8.190 nan 0.000 0.477 544 K N -0.459 120.019 120.400 0.131 0.000 2.238 544 K HA 0.526 4.833 4.320 -0.022 0.000 0.239 544 K C 0.637 177.214 176.600 -0.039 0.000 0.987 544 K CA -0.100 56.215 56.287 0.048 0.000 0.857 544 K CB 1.560 33.978 32.500 -0.138 0.000 1.154 544 K HN 0.632 nan 8.250 nan 0.000 0.439 545 N N 1.005 119.707 118.700 0.004 0.000 2.061 545 N HA -0.254 4.473 4.740 -0.022 0.000 0.193 545 N C 0.565 176.088 175.510 0.021 0.000 1.030 545 N CA 2.539 55.608 53.050 0.031 0.000 0.856 545 N CB -0.284 38.218 38.487 0.024 0.000 1.023 545 N HN 0.730 nan 8.380 nan 0.000 0.424 546 D N -1.454 118.876 120.400 -0.116 0.000 2.178 546 D HA -0.106 4.521 4.640 -0.022 0.000 0.201 546 D C 1.681 177.896 176.300 -0.143 0.000 0.980 546 D CA 1.557 55.472 54.000 -0.141 0.000 0.842 546 D CB -0.399 40.250 40.800 -0.250 0.000 0.948 546 D HN 0.315 nan 8.370 nan 0.000 0.472 547 T N 0.162 114.562 114.554 -0.256 0.000 2.684 547 T HA -0.156 4.181 4.350 -0.022 0.000 0.267 547 T C 2.199 176.579 174.700 -0.534 0.000 1.036 547 T CA 0.928 62.838 62.100 -0.316 0.000 1.148 547 T CB -0.462 68.244 68.868 -0.271 0.000 0.863 547 T HN 0.013 nan 8.240 nan 0.000 0.436 548 V N -0.123 119.427 119.914 -0.607 0.000 2.255 548 V HA -0.197 3.910 4.120 -0.022 0.000 0.247 548 V C 2.173 177.958 176.094 -0.515 0.000 1.051 548 V CA 1.616 63.401 62.300 -0.858 0.000 1.018 548 V CB -0.858 30.630 31.823 -0.558 0.000 0.641 548 V HN 0.579 nan 8.190 nan 0.000 0.445 549 W N 0.367 121.480 121.300 -0.311 0.000 2.363 549 W HA -0.096 4.547 4.660 -0.029 0.000 0.296 549 W C 2.480 178.897 176.519 -0.171 0.000 1.212 549 W CA 1.324 58.555 57.345 -0.191 0.000 1.260 549 W CB -0.369 29.003 29.460 -0.147 0.000 1.131 549 W HN 0.253 nan 8.180 nan 0.000 0.530 550 E N -0.600 119.608 120.200 0.013 0.000 2.427 550 E HA -0.066 4.271 4.350 -0.022 0.000 0.196 550 E C 1.006 177.573 176.600 -0.055 0.000 1.028 550 E CA 0.551 56.937 56.400 -0.022 0.000 0.864 550 E CB -0.137 29.537 29.700 -0.044 0.000 0.813 550 E HN 0.252 nan 8.360 nan 0.000 0.514 551 N N 0.578 119.214 118.700 -0.107 0.000 2.238 551 N HA 0.034 4.761 4.740 -0.022 0.000 0.235 551 N C -0.544 174.956 175.510 -0.016 0.000 1.209 551 N CA 0.281 53.298 53.050 -0.054 0.000 0.879 551 N CB 1.362 39.928 38.487 0.132 0.000 1.136 551 N HN 0.063 nan 8.380 nan 0.000 0.517 552 T N -2.654 111.864 114.554 -0.060 0.000 2.896 552 T HA 0.381 4.718 4.350 -0.022 0.000 0.297 552 T C 0.006 174.680 174.700 -0.043 0.000 1.108 552 T CA -0.534 61.550 62.100 -0.027 0.000 1.004 552 T CB 1.876 70.708 68.868 -0.060 0.000 1.159 552 T HN -0.049 nan 8.240 nan 0.000 0.499 553 N N 0.092 118.779 118.700 -0.022 0.000 2.754 553 N HA -0.130 4.597 4.740 -0.022 0.000 0.248 553 N C 1.046 176.544 175.510 -0.019 0.000 1.093 553 N CA 2.029 55.066 53.050 -0.022 0.000 0.699 553 N CB -1.586 36.880 38.487 -0.034 0.000 1.016 553 N HN 1.841 nan 8.380 nan 0.000 0.552 554 G N -1.220 107.561 108.800 -0.031 0.000 2.162 554 G HA2 -0.364 3.583 3.960 -0.022 0.000 0.260 554 G HA3 -0.364 3.583 3.960 -0.022 0.000 0.260 554 G C 0.745 175.622 174.900 -0.039 0.000 0.976 554 G CA 0.518 45.596 45.100 -0.037 0.000 0.655 554 G HN 0.463 nan 8.290 nan 0.000 0.533 555 E N 0.156 120.333 120.200 -0.038 0.000 2.274 555 E HA -0.027 4.310 4.350 -0.022 0.000 0.194 555 E C 2.351 178.921 176.600 -0.051 0.000 0.996 555 E CA 1.234 57.616 56.400 -0.030 0.000 0.840 555 E CB 0.020 29.713 29.700 -0.011 0.000 0.772 555 E HN 0.572 nan 8.360 nan 0.000 0.491 556 S N -0.304 115.341 115.700 -0.092 0.000 2.444 556 S HA -0.079 4.378 4.470 -0.022 0.000 0.223 556 S C 1.419 175.948 174.600 -0.117 0.000 1.054 556 S CA 2.115 60.241 58.200 -0.124 0.000 0.947 556 S CB -0.028 63.030 63.200 -0.238 0.000 0.850 556 S HN 0.332 nan 8.310 nan 0.000 0.527 557 T N -0.904 113.571 114.554 -0.131 0.000 6.974 557 T HA -0.219 4.118 4.350 -0.022 0.000 0.287 557 T C 0.214 174.841 174.700 -0.122 0.000 2.146 557 T CA 1.254 63.293 62.100 -0.102 0.000 3.451 557 T CB -2.747 66.088 68.868 -0.055 0.000 1.630 557 T HN 1.289 nan 8.240 nan 0.000 1.173 558 A N 2.074 124.774 122.820 -0.200 0.000 2.462 558 A HA 0.480 4.787 4.320 -0.022 0.000 0.243 558 A C 1.506 178.920 177.584 -0.284 0.000 1.076 558 A CA 0.298 52.203 52.037 -0.221 0.000 0.773 558 A CB 0.267 19.086 19.000 -0.302 0.000 1.010 558 A HN 0.636 nan 8.150 nan 0.000 0.493 559 D N 2.328 122.672 120.400 -0.093 0.000 2.149 559 D HA -0.229 4.398 4.640 -0.022 0.000 0.198 559 D C 1.462 177.771 176.300 0.017 0.000 0.990 559 D CA 1.795 55.788 54.000 -0.013 0.000 0.839 559 D CB -0.356 40.489 40.800 0.074 0.000 0.948 559 D HN 0.936 nan 8.370 nan 0.000 0.460 560 W N 1.503 122.835 121.300 0.052 0.000 2.518 560 W HA 0.383 5.033 4.660 -0.016 0.000 0.273 560 W C 1.602 178.157 176.519 0.059 0.000 1.247 560 W CA 0.656 58.033 57.345 0.054 0.000 1.288 560 W CB -0.415 29.084 29.460 0.065 0.000 1.107 560 W HN 0.021 nan 8.180 nan 0.000 0.586 561 A N 0.881 123.263 122.820 -0.729 0.000 2.197 561 A HA 0.075 4.382 4.320 -0.022 0.000 0.210 561 A C 2.038 179.449 177.584 -0.288 0.000 1.180 561 A CA 0.175 51.811 52.037 -0.669 0.000 0.846 561 A CB -0.350 17.870 19.000 -1.300 0.000 0.884 561 A HN 0.099 nan 8.150 nan 0.000 0.487 562 K N 0.433 120.692 120.400 -0.235 0.000 2.090 562 K HA -0.224 4.083 4.320 -0.022 0.000 0.218 562 K C 0.630 177.195 176.600 -0.058 0.000 1.055 562 K CA 1.907 58.124 56.287 -0.117 0.000 0.941 562 K CB -0.151 32.305 32.500 -0.074 0.000 0.722 562 K HN 0.415 nan 8.250 nan 0.000 0.458 563 N N 0.329 119.013 118.700 -0.027 0.000 2.230 563 N HA 0.093 4.821 4.740 -0.022 0.000 0.202 563 N C -0.293 175.238 175.510 0.035 0.000 1.119 563 N CA 0.091 53.143 53.050 0.003 0.000 0.851 563 N CB 0.420 38.914 38.487 0.011 0.000 0.990 563 N HN 0.099 nan 8.380 nan 0.000 0.497 564 L N 1.187 122.445 121.223 0.059 0.000 2.367 564 L HA 0.188 4.515 4.340 -0.022 0.000 0.275 564 L C 0.781 177.740 176.870 0.148 0.000 1.129 564 L CA 0.150 55.089 54.840 0.165 0.000 0.839 564 L CB 0.580 42.797 42.059 0.264 0.000 1.133 564 L HN -0.262 nan 8.230 nan 0.000 0.453 565 K N 3.422 123.927 120.400 0.175 0.000 2.244 565 K HA 0.282 4.589 4.320 -0.022 0.000 0.260 565 K C 0.708 177.426 176.600 0.197 0.000 0.951 565 K CA -0.541 55.810 56.287 0.106 0.000 0.826 565 K CB 1.752 34.271 32.500 0.032 0.000 1.108 565 K HN 0.477 nan 8.250 nan 0.000 0.433 566 R N 1.205 121.747 120.500 0.070 0.000 2.133 566 R HA -0.147 4.180 4.340 -0.022 0.000 0.247 566 R C 1.238 177.582 176.300 0.073 0.000 1.151 566 R CA 1.499 57.606 56.100 0.012 0.000 0.971 566 R CB 0.194 30.319 30.300 -0.292 0.000 0.866 566 R HN 0.570 nan 8.270 nan 0.000 0.447 567 E N 0.413 120.620 120.200 0.011 0.000 2.409 567 E HA -0.133 4.204 4.350 -0.022 0.000 0.198 567 E C 0.482 177.059 176.600 -0.038 0.000 1.024 567 E CA 0.810 57.205 56.400 -0.009 0.000 0.861 567 E CB 0.016 29.702 29.700 -0.024 0.000 0.788 567 E HN 0.309 nan 8.360 nan 0.000 0.521 568 D N -0.716 119.633 120.400 -0.085 0.000 2.340 568 D HA 0.020 4.647 4.640 -0.022 0.000 0.220 568 D C -0.257 175.695 176.300 -0.580 0.000 1.039 568 D CA 0.281 54.085 54.000 -0.326 0.000 0.866 568 D CB -0.060 40.480 40.800 -0.433 0.000 0.913 568 D HN 0.037 nan 8.370 nan 0.000 0.523 569 F N 0.297 120.244 119.950 -0.004 0.000 2.546 569 F HA 0.481 4.997 4.527 -0.019 0.000 0.320 569 F C 0.666 176.471 175.800 0.007 0.000 1.076 569 F CA -0.972 57.039 58.000 0.019 0.000 0.928 569 F CB 1.687 40.727 39.000 0.068 0.000 1.189 569 F HN -0.517 nan 8.300 nan 0.000 0.465 570 R N 2.336 122.960 120.500 0.206 0.000 2.628 570 R HA 0.539 4.866 4.340 -0.022 0.000 0.288 570 R C -1.297 175.087 176.300 0.141 0.000 0.980 570 R CA -0.907 55.272 56.100 0.131 0.000 0.891 570 R CB 2.280 32.627 30.300 0.079 0.000 1.188 570 R HN 0.642 nan 8.270 nan 0.000 0.450 571 L N 3.699 124.992 121.223 0.117 0.000 2.349 571 L HA 0.405 4.732 4.340 -0.022 0.000 0.275 571 L C 0.303 177.239 176.870 0.110 0.000 1.115 571 L CA -0.501 54.407 54.840 0.112 0.000 0.820 571 L CB 0.460 42.581 42.059 0.103 0.000 1.135 571 L HN 0.271 nan 8.230 nan 0.000 0.445 572 L N 2.924 124.231 121.223 0.139 0.000 2.276 572 L HA 0.346 4.673 4.340 -0.022 0.000 0.286 572 L C -0.314 176.623 176.870 0.111 0.000 1.061 572 L CA -0.472 54.475 54.840 0.177 0.000 0.807 572 L CB 1.063 43.308 42.059 0.310 0.000 1.177 572 L HN 0.703 nan 8.230 nan 0.000 0.429 573 c N 2.954 121.586 118.600 0.054 0.000 2.358 573 c HA 0.330 4.887 4.570 -0.022 0.000 0.354 573 c C 1.866 175.872 174.090 -0.141 0.000 1.183 573 c CA -0.835 55.455 56.329 -0.066 0.000 2.150 573 c CB 1.285 43.760 42.510 -0.059 0.000 2.361 573 c HN 0.815 nan 8.230 nan 0.000 0.535 574 L N 1.370 122.412 121.223 -0.302 0.000 2.291 574 L HA -0.069 4.258 4.340 -0.022 0.000 0.214 574 L C 1.876 178.639 176.870 -0.179 0.000 1.120 574 L CA 1.178 55.749 54.840 -0.449 0.000 0.799 574 L CB -0.424 41.342 42.059 -0.487 0.000 0.925 574 L HN 0.820 nan 8.230 nan 0.000 0.446 575 D N -0.317 120.027 120.400 -0.094 0.000 2.338 575 D HA 0.001 4.628 4.640 -0.022 0.000 0.239 575 D C 1.407 177.729 176.300 0.037 0.000 1.095 575 D CA 0.738 54.725 54.000 -0.023 0.000 0.888 575 D CB 0.034 40.816 40.800 -0.031 0.000 0.899 575 D HN 0.242 nan 8.370 nan 0.000 0.525 576 G N -1.047 107.805 108.800 0.087 0.000 2.176 576 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.253 576 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.253 576 G C 0.422 175.383 174.900 0.102 0.000 0.979 576 G CA 0.392 45.572 45.100 0.133 0.000 0.641 576 G HN 0.526 nan 8.290 nan 0.000 0.530 577 T N 0.172 114.769 114.554 0.071 0.000 2.927 577 T HA 0.700 5.037 4.350 -0.022 0.000 0.281 577 T C 0.381 175.121 174.700 0.066 0.000 0.998 577 T CA -0.309 61.824 62.100 0.054 0.000 1.019 577 T CB 0.877 69.761 68.868 0.027 0.000 1.061 577 T HN 0.381 nan 8.240 nan 0.000 0.518 578 R N 1.387 121.921 120.500 0.057 0.000 2.599 578 R HA 0.608 4.936 4.340 -0.022 0.000 0.295 578 R C -0.715 175.615 176.300 0.049 0.000 0.963 578 R CA -0.778 55.359 56.100 0.061 0.000 0.883 578 R CB 1.798 32.133 30.300 0.059 0.000 1.171 578 R HN 0.424 nan 8.270 nan 0.000 0.450 579 K N 2.320 122.753 120.400 0.055 0.000 2.435 579 K HA 0.456 4.763 4.320 -0.022 0.000 0.251 579 K C -2.660 173.978 176.600 0.062 0.000 0.954 579 K CA -2.258 54.060 56.287 0.051 0.000 0.820 579 K CB 2.341 34.870 32.500 0.047 0.000 1.292 579 K HN 0.248 nan 8.250 nan 0.000 0.436 580 P HA -0.109 nan 4.420 nan 0.000 0.269 580 P C 0.818 178.168 177.300 0.083 0.000 1.217 580 P CA -0.236 62.900 63.100 0.059 0.000 0.783 580 P CB 0.443 32.172 31.700 0.050 0.000 0.898 581 V N -0.747 119.205 119.914 0.064 0.000 3.141 581 V HA -0.136 3.971 4.120 -0.022 0.000 0.265 581 V C 1.557 177.814 176.094 0.271 0.000 1.126 581 V CA 2.053 64.409 62.300 0.094 0.000 1.141 581 V CB -2.099 29.675 31.823 -0.082 0.000 0.743 581 V HN 0.634 nan 8.190 nan 0.000 0.492 582 T N -2.115 112.592 114.554 0.255 0.000 3.051 582 T HA -0.019 4.318 4.350 -0.022 0.000 0.269 582 T C 1.205 176.035 174.700 0.218 0.000 1.127 582 T CA 1.361 63.680 62.100 0.366 0.000 1.107 582 T CB -0.318 68.698 68.868 0.247 0.000 0.898 582 T HN 0.517 nan 8.240 nan 0.000 0.517 583 E N 0.264 120.561 120.200 0.162 0.000 2.496 583 E HA 0.607 4.944 4.350 -0.022 0.000 0.202 583 E C 1.624 178.291 176.600 0.112 0.000 1.021 583 E CA 0.006 56.471 56.400 0.109 0.000 1.015 583 E CB -0.185 29.561 29.700 0.076 0.000 1.102 583 E HN 0.540 nan 8.360 nan 0.000 0.452 584 A N 0.101 123.008 122.820 0.145 0.000 2.067 584 A HA -0.195 4.112 4.320 -0.022 0.000 0.219 584 A C 2.002 179.726 177.584 0.233 0.000 1.158 584 A CA 1.014 53.150 52.037 0.165 0.000 0.661 584 A CB -0.105 18.989 19.000 0.157 0.000 0.801 584 A HN 0.178 nan 8.150 nan 0.000 0.452 585 Q N 0.639 120.533 119.800 0.157 0.000 2.226 585 Q HA -0.098 4.229 4.340 -0.022 0.000 0.204 585 Q C 1.950 178.073 176.000 0.205 0.000 0.975 585 Q CA 1.952 57.860 55.803 0.175 0.000 0.866 585 Q CB -0.288 28.489 28.738 0.065 0.000 0.915 585 Q HN 0.735 nan 8.270 nan 0.000 0.440 586 S N -3.191 112.560 115.700 0.085 0.000 2.559 586 S HA 0.181 4.638 4.470 -0.022 0.000 0.226 586 S C 0.620 175.142 174.600 -0.130 0.000 1.000 586 S CA -0.113 58.068 58.200 -0.032 0.000 0.948 586 S CB 0.160 63.353 63.200 -0.012 0.000 0.870 586 S HN 0.282 nan 8.310 nan 0.000 0.497 587 c N 4.490 123.037 118.600 -0.088 0.000 3.471 587 c HA 0.508 5.066 4.570 -0.022 0.000 0.191 587 c C -0.391 173.674 174.090 -0.042 0.000 1.480 587 c CA -0.556 55.714 56.329 -0.099 0.000 1.281 587 c CB -1.216 41.290 42.510 -0.008 0.000 1.898 587 c HN 0.717 nan 8.230 nan 0.000 0.533 588 H N 0.514 119.565 119.070 -0.032 0.000 2.834 588 H HA 0.470 5.014 4.556 -0.021 0.000 0.369 588 H C 0.087 175.365 175.328 -0.084 0.000 1.174 588 H CA -0.893 55.136 56.048 -0.032 0.000 1.165 588 H CB 0.948 30.696 29.762 -0.023 0.000 1.820 588 H HN 0.291 nan 8.280 nan 0.000 0.558 589 L N 0.072 121.340 121.223 0.075 0.000 2.307 589 L HA 0.370 4.697 4.340 -0.022 0.000 0.211 589 L C 0.888 177.778 176.870 0.033 0.000 1.099 589 L CA 0.931 55.743 54.840 -0.046 0.000 0.816 589 L CB 0.025 42.057 42.059 -0.044 0.000 0.952 589 L HN 0.792 nan 8.230 nan 0.000 0.455 590 A N -0.701 122.203 122.820 0.140 0.000 2.522 590 A HA 0.474 4.781 4.320 -0.022 0.000 0.291 590 A C -1.618 175.903 177.584 -0.104 0.000 1.039 590 A CA -0.401 51.667 52.037 0.050 0.000 0.643 590 A CB 1.088 20.057 19.000 -0.052 0.000 1.310 590 A HN -0.227 nan 8.150 nan 0.000 0.436 591 V N 0.646 120.441 119.914 -0.199 0.000 2.394 591 V HA 0.790 4.897 4.120 -0.022 0.000 0.282 591 V C 0.289 176.150 176.094 -0.387 0.000 1.031 591 V CA 0.284 62.397 62.300 -0.312 0.000 0.881 591 V CB 0.779 32.427 31.823 -0.293 0.000 0.982 591 V HN 2.177 nan 8.190 nan 0.000 0.451 592 A N 8.766 131.234 122.820 -0.587 0.000 2.301 592 A HA 0.886 5.193 4.320 -0.022 0.000 0.312 592 A C -2.603 174.564 177.584 -0.694 0.000 1.182 592 A CA -1.948 49.590 52.037 -0.831 0.000 0.826 592 A CB 0.879 19.076 19.000 -1.338 0.000 1.134 592 A HN 0.792 nan 8.150 nan 0.000 0.501 593 P HA 0.043 nan 4.420 nan 0.000 0.268 593 P C -0.539 176.784 177.300 0.038 0.000 1.204 593 P CA -0.261 62.690 63.100 -0.249 0.000 0.768 593 P CB 0.392 31.940 31.700 -0.252 0.000 0.842 594 N N 1.529 120.354 118.700 0.209 0.000 2.329 594 N HA -0.040 4.687 4.740 -0.022 0.000 0.237 594 N C 0.497 176.385 175.510 0.631 0.000 1.258 594 N CA 0.335 53.667 53.050 0.470 0.000 0.866 594 N CB -0.361 38.322 38.487 0.326 0.000 1.102 594 N HN 0.466 nan 8.380 nan 0.000 0.440 595 H N -0.214 119.111 119.070 0.424 0.000 2.972 595 H HA 0.304 4.849 4.556 -0.019 0.000 0.343 595 H C -0.109 175.401 175.328 0.303 0.000 1.054 595 H CA -0.242 56.019 56.048 0.355 0.000 1.412 595 H CB 0.533 30.475 29.762 0.300 0.000 1.385 595 H HN 0.531 nan 8.280 nan 0.000 0.600 596 A N 2.988 126.014 122.820 0.343 0.000 2.539 596 A HA 0.399 4.706 4.320 -0.022 0.000 0.296 596 A C -0.686 177.008 177.584 0.184 0.000 1.073 596 A CA -0.748 51.408 52.037 0.197 0.000 0.700 596 A CB 1.287 20.235 19.000 -0.087 0.000 1.296 596 A HN 0.464 nan 8.150 nan 0.000 0.405 597 V N 1.989 122.035 119.914 0.220 0.000 2.521 597 V HA 0.377 4.484 4.120 -0.022 0.000 0.286 597 V C 0.530 176.669 176.094 0.075 0.000 1.034 597 V CA 0.164 62.596 62.300 0.220 0.000 1.045 597 V CB 0.591 32.644 31.823 0.384 0.000 0.974 597 V HN 1.054 nan 8.190 nan 0.000 0.480 598 V N 2.883 122.799 119.914 0.003 0.000 2.815 598 V HA 1.061 5.168 4.120 -0.022 0.000 0.314 598 V C -0.168 175.889 176.094 -0.061 0.000 1.064 598 V CA -0.171 62.114 62.300 -0.026 0.000 0.952 598 V CB 1.989 33.794 31.823 -0.029 0.000 1.020 598 V HN 1.011 nan 8.190 nan 0.000 0.439 599 S N 2.583 118.263 115.700 -0.033 0.000 2.656 599 S HA 0.620 5.077 4.470 -0.022 0.000 0.273 599 S C -0.649 173.937 174.600 -0.022 0.000 1.168 599 S CA -1.176 57.001 58.200 -0.040 0.000 0.817 599 S CB 1.614 64.812 63.200 -0.003 0.000 1.146 599 S HN 0.981 nan 8.310 nan 0.000 0.475 600 R N 1.035 121.521 120.500 -0.023 0.000 2.489 600 R HA 0.214 4.541 4.340 -0.022 0.000 0.287 600 R C 1.641 177.947 176.300 0.011 0.000 1.053 600 R CA 0.554 56.647 56.100 -0.012 0.000 1.036 600 R CB 0.623 30.913 30.300 -0.018 0.000 0.966 600 R HN 0.833 nan 8.270 nan 0.000 0.432 601 S N 2.504 118.214 115.700 0.017 0.000 2.389 601 S HA -0.216 4.241 4.470 -0.022 0.000 0.231 601 S C 1.397 176.018 174.600 0.034 0.000 1.052 601 S CA 2.147 60.365 58.200 0.031 0.000 1.053 601 S CB -0.176 63.043 63.200 0.032 0.000 0.886 601 S HN 0.813 nan 8.310 nan 0.000 0.456 602 D N -0.239 120.176 120.400 0.025 0.000 2.350 602 D HA -0.108 4.519 4.640 -0.022 0.000 0.216 602 D C 1.577 177.899 176.300 0.036 0.000 0.968 602 D CA 0.572 54.588 54.000 0.026 0.000 0.894 602 D CB -0.316 40.492 40.800 0.014 0.000 0.909 602 D HN 0.389 nan 8.370 nan 0.000 0.520 603 R N -0.214 120.314 120.500 0.046 0.000 2.404 603 R HA 0.357 4.684 4.340 -0.022 0.000 0.237 603 R C 1.981 178.349 176.300 0.113 0.000 0.907 603 R CA 0.552 56.698 56.100 0.077 0.000 1.063 603 R CB 0.056 30.392 30.300 0.061 0.000 1.134 603 R HN 0.198 nan 8.270 nan 0.000 0.529 604 A N 1.573 124.444 122.820 0.086 0.000 1.892 604 A HA -0.168 4.139 4.320 -0.022 0.000 0.218 604 A C 2.295 179.944 177.584 0.107 0.000 1.188 604 A CA 2.116 54.206 52.037 0.088 0.000 0.631 604 A CB -0.464 18.577 19.000 0.069 0.000 0.822 604 A HN 0.285 nan 8.150 nan 0.000 0.447 605 A N -1.811 121.075 122.820 0.111 0.000 1.933 605 A HA -0.200 4.107 4.320 -0.022 0.000 0.218 605 A C 2.164 179.831 177.584 0.138 0.000 1.175 605 A CA 1.724 53.828 52.037 0.112 0.000 0.628 605 A CB -0.844 18.217 19.000 0.102 0.000 0.814 605 A HN 0.774 nan 8.150 nan 0.000 0.444 606 H N -0.533 118.580 119.070 0.072 0.000 2.372 606 H HA -0.021 4.523 4.556 -0.020 0.000 0.301 606 H C 2.040 177.433 175.328 0.108 0.000 1.065 606 H CA 1.679 57.776 56.048 0.081 0.000 1.364 606 H CB 0.179 29.985 29.762 0.072 0.000 1.406 606 H HN 0.229 nan 8.280 nan 0.000 0.521 607 V N 1.385 121.375 119.914 0.127 0.000 2.295 607 V HA -0.239 3.868 4.120 -0.022 0.000 0.246 607 V C 2.505 178.677 176.094 0.130 0.000 1.049 607 V CA 2.200 64.580 62.300 0.133 0.000 1.024 607 V CB -0.592 31.333 31.823 0.170 0.000 0.648 607 V HN 0.459 nan 8.190 nan 0.000 0.447 608 E N 0.006 120.276 120.200 0.117 0.000 2.049 608 E HA -0.342 3.995 4.350 -0.022 0.000 0.198 608 E C 2.348 179.002 176.600 0.090 0.000 1.007 608 E CA 2.024 58.493 56.400 0.115 0.000 0.809 608 E CB -0.230 29.528 29.700 0.097 0.000 0.749 608 E HN 0.710 nan 8.360 nan 0.000 0.450 609 Q N 0.282 120.107 119.800 0.043 0.000 2.061 609 Q HA -0.178 4.149 4.340 -0.022 0.000 0.204 609 Q C 2.210 178.232 176.000 0.037 0.000 0.984 609 Q CA 2.081 57.898 55.803 0.023 0.000 0.846 609 Q CB -0.034 28.696 28.738 -0.013 0.000 0.902 609 Q HN 0.271 nan 8.270 nan 0.000 0.421 610 V N 0.837 120.743 119.914 -0.013 0.000 2.343 610 V HA -0.249 3.859 4.120 -0.022 0.000 0.247 610 V C 2.364 178.565 176.094 0.179 0.000 1.051 610 V CA 1.281 63.618 62.300 0.061 0.000 1.036 610 V CB -0.504 31.311 31.823 -0.013 0.000 0.654 610 V HN 0.315 nan 8.190 nan 0.000 0.451 611 L N -0.720 120.621 121.223 0.197 0.000 2.056 611 L HA -0.105 4.222 4.340 -0.022 0.000 0.207 611 L C 2.224 179.197 176.870 0.172 0.000 1.078 611 L CA 1.713 56.699 54.840 0.244 0.000 0.749 611 L CB -0.740 41.496 42.059 0.296 0.000 0.901 611 L HN 0.228 nan 8.230 nan 0.000 0.433 612 L N -1.603 119.706 121.223 0.144 0.000 2.042 612 L HA -0.289 4.038 4.340 -0.022 0.000 0.210 612 L C 2.615 179.556 176.870 0.118 0.000 1.076 612 L CA 1.539 56.446 54.840 0.112 0.000 0.749 612 L CB -0.783 41.335 42.059 0.098 0.000 0.893 612 L HN 0.370 nan 8.230 nan 0.000 0.432 613 H N -0.392 118.704 119.070 0.044 0.000 2.389 613 H HA -0.129 4.416 4.556 -0.018 0.000 0.299 613 H C 2.335 177.680 175.328 0.028 0.000 1.081 613 H CA 1.330 57.392 56.048 0.023 0.000 1.345 613 H CB 0.150 29.926 29.762 0.024 0.000 1.393 613 H HN 0.173 nan 8.280 nan 0.000 0.520 614 Q N 0.372 120.187 119.800 0.024 0.000 2.096 614 Q HA -0.199 4.128 4.340 -0.022 0.000 0.204 614 Q C 2.377 178.344 176.000 -0.054 0.000 0.982 614 Q CA 1.974 57.826 55.803 0.083 0.000 0.850 614 Q CB -0.375 28.608 28.738 0.409 0.000 0.901 614 Q HN 0.872 nan 8.270 nan 0.000 0.422 615 Q N -0.664 119.095 119.800 -0.068 0.000 2.230 615 Q HA 0.052 4.379 4.340 -0.022 0.000 0.202 615 Q C 1.903 177.815 176.000 -0.147 0.000 0.963 615 Q CA 1.139 56.864 55.803 -0.130 0.000 0.866 615 Q CB -0.265 28.460 28.738 -0.022 0.000 0.931 615 Q HN 0.199 nan 8.270 nan 0.000 0.452 616 A N 1.482 124.218 122.820 -0.139 0.000 1.986 616 A HA -0.130 4.177 4.320 -0.022 0.000 0.220 616 A C 2.053 179.473 177.584 -0.273 0.000 1.171 616 A CA 1.454 53.399 52.037 -0.154 0.000 0.640 616 A CB -0.506 18.439 19.000 -0.092 0.000 0.811 616 A HN 0.450 nan 8.150 nan 0.000 0.451 617 L N -3.391 117.548 121.223 -0.473 0.000 2.221 617 L HA 0.134 4.461 4.340 -0.022 0.000 0.202 617 L C 1.432 177.823 176.870 -0.798 0.000 1.074 617 L CA 0.698 55.075 54.840 -0.770 0.000 0.795 617 L CB -0.095 41.197 42.059 -1.277 0.000 0.960 617 L HN 0.387 nan 8.230 nan 0.000 0.458 618 F N -0.508 119.320 119.950 -0.202 0.000 2.746 618 F HA 0.367 4.875 4.527 -0.031 0.000 0.320 618 F C 1.461 176.963 175.800 -0.497 0.000 1.097 618 F CA -0.669 57.152 58.000 -0.298 0.000 1.195 618 F CB -0.529 38.319 39.000 -0.253 0.000 1.056 618 F HN -0.135 nan 8.300 nan 0.000 0.562 619 G N 0.315 108.937 108.800 -0.297 0.000 2.516 619 G HA2 0.083 4.030 3.960 -0.022 0.000 0.276 619 G HA3 0.083 4.030 3.960 -0.022 0.000 0.276 619 G C 1.085 175.934 174.900 -0.085 0.000 1.390 619 G CA -0.236 44.706 45.100 -0.264 0.000 1.050 619 G HN 0.141 nan 8.290 nan 0.000 0.519 620 K N -0.676 119.769 120.400 0.074 0.000 2.044 620 K HA -0.125 4.182 4.320 -0.022 0.000 0.210 620 K C 1.295 177.886 176.600 -0.016 0.000 1.049 620 K CA 1.997 58.309 56.287 0.041 0.000 0.927 620 K CB -0.178 32.350 32.500 0.048 0.000 0.713 620 K HN 0.480 nan 8.250 nan 0.000 0.443 621 N N -0.159 118.526 118.700 -0.025 0.000 2.401 621 N HA 0.188 4.915 4.740 -0.022 0.000 0.264 621 N C -0.660 174.814 175.510 -0.059 0.000 1.238 621 N CA -0.238 52.789 53.050 -0.038 0.000 0.889 621 N CB 1.503 39.973 38.487 -0.029 0.000 1.196 621 N HN 0.208 nan 8.380 nan 0.000 0.511 622 G N 0.316 109.064 108.800 -0.086 0.000 2.594 622 G HA2 -0.002 3.945 3.960 -0.022 0.000 0.243 622 G HA3 -0.002 3.945 3.960 -0.022 0.000 0.243 622 G C 0.891 175.716 174.900 -0.126 0.000 1.229 622 G CA -0.415 44.604 45.100 -0.136 0.000 0.843 622 G HN 0.159 nan 8.290 nan 0.000 0.578 623 K N 0.479 120.783 120.400 -0.159 0.000 2.211 623 K HA -0.095 4.212 4.320 -0.022 0.000 0.204 623 K C 0.835 177.377 176.600 -0.096 0.000 1.047 623 K CA 1.141 57.355 56.287 -0.121 0.000 0.935 623 K CB 0.134 32.552 32.500 -0.136 0.000 0.728 623 K HN 0.404 nan 8.250 nan 0.000 0.452 624 N N -0.480 118.146 118.700 -0.123 0.000 2.159 624 N HA -0.012 4.715 4.740 -0.022 0.000 0.217 624 N C 1.272 176.835 175.510 0.088 0.000 1.223 624 N CA 0.016 53.067 53.050 0.002 0.000 0.896 624 N CB 0.056 38.574 38.487 0.051 0.000 1.064 624 N HN 0.149 nan 8.380 nan 0.000 0.518 625 c N 2.270 120.876 118.600 0.010 0.000 2.496 625 c HA 0.084 4.641 4.570 -0.022 0.000 0.281 625 c C -0.507 173.571 174.090 -0.021 0.000 1.250 625 c CA 1.167 57.492 56.329 -0.007 0.000 1.717 625 c CB -1.042 41.412 42.510 -0.094 0.000 2.082 625 c HN 0.166 nan 8.230 nan 0.000 0.472 626 P HA -0.064 nan 4.420 nan 0.000 0.216 626 P C 0.990 178.293 177.300 0.005 0.000 1.150 626 P CA 1.889 64.976 63.100 -0.022 0.000 0.837 626 P CB -0.263 31.426 31.700 -0.019 0.000 0.786 627 D N -0.258 120.157 120.400 0.024 0.000 2.084 627 D HA -0.084 4.543 4.640 -0.022 0.000 0.199 627 D C 1.773 178.116 176.300 0.073 0.000 0.981 627 D CA 1.243 55.267 54.000 0.041 0.000 0.841 627 D CB -0.253 40.569 40.800 0.037 0.000 0.997 627 D HN 0.250 nan 8.370 nan 0.000 0.454 628 K N -0.868 119.607 120.400 0.125 0.000 2.108 628 K HA 0.131 4.438 4.320 -0.022 0.000 0.204 628 K C 0.292 177.034 176.600 0.237 0.000 1.036 628 K CA 0.166 56.558 56.287 0.176 0.000 0.965 628 K CB 0.771 33.409 32.500 0.231 0.000 0.804 628 K HN 0.052 nan 8.250 nan 0.000 0.454 629 F N 0.374 120.372 119.950 0.080 0.000 2.604 629 F HA 0.266 4.795 4.527 0.003 0.000 0.316 629 F C -1.794 173.993 175.800 -0.023 0.000 1.136 629 F CA -1.202 56.767 58.000 -0.051 0.000 0.989 629 F CB 1.323 40.152 39.000 -0.286 0.000 1.258 629 F HN -0.076 nan 8.300 nan 0.000 0.451 630 c N 7.467 125.509 118.600 -0.929 0.000 2.271 630 c HA 0.353 4.910 4.570 -0.022 0.000 0.323 630 c C 1.781 175.056 174.090 -1.359 0.000 1.245 630 c CA -0.703 55.115 56.329 -0.851 0.000 1.548 630 c CB 0.231 42.481 42.510 -0.433 0.000 2.214 630 c HN 1.050 nan 8.230 nan 0.000 0.477 631 L N 1.481 121.925 121.223 -1.298 0.000 2.081 631 L HA -0.143 4.184 4.340 -0.022 0.000 0.212 631 L C 1.265 177.651 176.870 -0.808 0.000 1.080 631 L CA 2.025 56.122 54.840 -1.237 0.000 0.754 631 L CB -0.129 40.972 42.059 -1.597 0.000 0.893 631 L HN 0.686 nan 8.230 nan 0.000 0.433 632 F N -0.673 119.049 119.950 -0.380 0.000 2.645 632 F HA 0.222 4.726 4.527 -0.040 0.000 0.300 632 F C 0.541 176.250 175.800 -0.151 0.000 1.115 632 F CA -0.338 57.532 58.000 -0.217 0.000 1.355 632 F CB -0.303 38.566 39.000 -0.219 0.000 1.026 632 F HN -0.186 nan 8.300 nan 0.000 0.536 633 K N 0.094 120.436 120.400 -0.097 0.000 2.259 633 K HA 0.647 4.954 4.320 -0.022 0.000 0.249 633 K C 0.315 176.892 176.600 -0.039 0.000 0.942 633 K CA -0.390 55.859 56.287 -0.063 0.000 0.816 633 K CB 1.700 34.133 32.500 -0.111 0.000 1.155 633 K HN -0.062 nan 8.250 nan 0.000 0.428 634 S N 0.246 115.958 115.700 0.019 0.000 2.565 634 S HA 0.055 4.512 4.470 -0.022 0.000 0.207 634 S C -1.208 173.431 174.600 0.065 0.000 0.769 634 S CA -0.741 57.489 58.200 0.052 0.000 0.945 634 S CB -1.059 62.193 63.200 0.088 0.000 1.653 634 S HN 0.691 nan 8.310 nan 0.000 0.509 635 E N 0.209 120.436 120.200 0.045 0.000 2.202 635 E HA -0.253 4.084 4.350 -0.022 0.000 0.169 635 E C 0.353 176.999 176.600 0.077 0.000 1.536 635 E CA 0.669 57.099 56.400 0.049 0.000 0.664 635 E CB -2.724 27.003 29.700 0.046 0.000 1.064 635 E HN 0.693 nan 8.360 nan 0.000 0.327 636 T N -1.071 113.530 114.554 0.077 0.000 6.386 636 T HA -0.292 4.045 4.350 -0.022 0.000 0.278 636 T C 0.798 175.594 174.700 0.159 0.000 2.163 636 T CA 2.068 64.232 62.100 0.105 0.000 3.541 636 T CB -0.639 68.286 68.868 0.096 0.000 1.383 636 T HN 0.552 nan 8.240 nan 0.000 1.186 637 K N 0.633 121.124 120.400 0.151 0.000 2.361 637 K HA 0.322 4.629 4.320 -0.022 0.000 0.194 637 K C 0.743 177.456 176.600 0.187 0.000 1.032 637 K CA 0.519 56.913 56.287 0.177 0.000 1.048 637 K CB 0.135 32.728 32.500 0.156 0.000 0.842 637 K HN 0.652 nan 8.250 nan 0.000 0.526 638 N N 1.417 120.220 118.700 0.173 0.000 2.696 638 N HA -0.185 4.542 4.740 -0.022 0.000 0.256 638 N C -1.318 174.315 175.510 0.205 0.000 1.031 638 N CA -0.038 53.129 53.050 0.194 0.000 0.730 638 N CB -1.117 37.505 38.487 0.225 0.000 0.894 638 N HN 0.147 nan 8.380 nan 0.000 0.544 639 L N 1.184 122.516 121.223 0.181 0.000 2.265 639 L HA 0.336 4.663 4.340 -0.022 0.000 0.288 639 L C 1.613 178.571 176.870 0.147 0.000 1.058 639 L CA -0.557 54.382 54.840 0.163 0.000 0.809 639 L CB 0.852 42.997 42.059 0.144 0.000 1.179 639 L HN 0.358 nan 8.230 nan 0.000 0.429 640 L N 1.502 122.782 121.223 0.095 0.000 3.888 640 L HA -0.346 3.981 4.340 -0.022 0.000 0.362 640 L C -0.290 176.315 176.870 -0.442 0.000 0.963 640 L CA 1.585 56.366 54.840 -0.100 0.000 2.926 640 L CB -1.215 40.766 42.059 -0.131 0.000 0.851 640 L HN 0.396 nan 8.230 nan 0.000 0.728 641 F N -0.277 119.814 119.950 0.235 0.000 2.603 641 F HA 0.476 4.990 4.527 -0.023 0.000 0.317 641 F C 0.651 176.556 175.800 0.175 0.000 1.066 641 F CA -1.050 57.092 58.000 0.238 0.000 0.941 641 F CB 0.717 39.897 39.000 0.299 0.000 1.291 641 F HN -0.134 nan 8.300 nan 0.000 0.472 642 N N 1.475 120.353 118.700 0.297 0.000 2.454 642 N HA -0.021 4.706 4.740 -0.022 0.000 0.254 642 N C 0.384 175.955 175.510 0.102 0.000 1.228 642 N CA 0.272 53.403 53.050 0.134 0.000 0.900 642 N CB 0.720 39.187 38.487 -0.033 0.000 1.089 642 N HN 0.585 nan 8.380 nan 0.000 0.449 643 D N 0.596 121.040 120.400 0.074 0.000 2.263 643 D HA -0.139 4.488 4.640 -0.022 0.000 0.208 643 D C 1.167 177.457 176.300 -0.016 0.000 0.971 643 D CA 1.025 55.056 54.000 0.053 0.000 0.867 643 D CB -0.103 40.725 40.800 0.046 0.000 0.929 643 D HN 0.620 nan 8.370 nan 0.000 0.492 644 N N 0.056 118.712 118.700 -0.075 0.000 2.449 644 N HA -0.070 4.658 4.740 -0.022 0.000 0.191 644 N C -0.342 175.064 175.510 -0.174 0.000 1.161 644 N CA 0.106 53.085 53.050 -0.119 0.000 0.863 644 N CB -0.619 37.781 38.487 -0.145 0.000 0.980 644 N HN -0.216 nan 8.380 nan 0.000 0.458 645 T N 0.811 115.223 114.554 -0.237 0.000 2.799 645 T HA -0.007 4.330 4.350 -0.022 0.000 0.296 645 T C 0.923 175.327 174.700 -0.493 0.000 0.947 645 T CA -0.200 61.631 62.100 -0.449 0.000 1.141 645 T CB 1.519 69.927 68.868 -0.766 0.000 0.891 645 T HN 0.275 nan 8.240 nan 0.000 0.533 646 E N 1.137 121.128 120.200 -0.348 0.000 2.076 646 E HA -0.013 4.324 4.350 -0.022 0.000 0.190 646 E C 0.848 177.289 176.600 -0.265 0.000 0.979 646 E CA 0.675 56.937 56.400 -0.230 0.000 0.807 646 E CB 0.285 29.900 29.700 -0.141 0.000 0.761 646 E HN 0.880 nan 8.360 nan 0.000 0.454 647 c N -2.190 116.193 118.600 -0.362 0.000 3.306 647 c HA 0.542 5.099 4.570 -0.022 0.000 0.335 647 c C -1.057 172.863 174.090 -0.284 0.000 1.382 647 c CA -1.420 54.752 56.329 -0.260 0.000 1.254 647 c CB 0.111 42.582 42.510 -0.066 0.000 1.555 647 c HN 0.103 nan 8.230 nan 0.000 0.463 648 L N 2.368 123.522 121.223 -0.115 0.000 2.290 648 L HA 0.643 4.970 4.340 -0.022 0.000 0.284 648 L C 0.717 177.599 176.870 0.021 0.000 1.078 648 L CA -0.000 54.829 54.840 -0.018 0.000 0.815 648 L CB 1.086 43.189 42.059 0.074 0.000 1.162 648 L HN 1.001 nan 8.230 nan 0.000 0.435 649 A N 4.238 127.078 122.820 0.034 0.000 2.324 649 A HA 0.538 4.845 4.320 -0.022 0.000 0.330 649 A C -0.284 177.337 177.584 0.061 0.000 1.165 649 A CA -0.788 51.271 52.037 0.037 0.000 0.813 649 A CB 0.754 19.770 19.000 0.027 0.000 1.197 649 A HN 0.702 nan 8.150 nan 0.000 0.484 650 K N 1.329 121.760 120.400 0.052 0.000 2.336 650 K HA 0.182 4.489 4.320 -0.022 0.000 0.262 650 K C 0.434 177.073 176.600 0.064 0.000 0.992 650 K CA -0.157 56.165 56.287 0.058 0.000 0.927 650 K CB 0.514 33.041 32.500 0.046 0.000 0.956 650 K HN 0.647 nan 8.250 nan 0.000 0.495 651 L N 0.749 122.016 121.223 0.073 0.000 2.116 651 L HA 0.092 4.419 4.340 -0.022 0.000 0.200 651 L C 0.754 177.673 176.870 0.081 0.000 1.084 651 L CA 0.754 55.654 54.840 0.100 0.000 0.766 651 L CB -0.302 41.825 42.059 0.113 0.000 0.930 651 L HN 1.022 nan 8.230 nan 0.000 0.453 652 G N -0.814 108.025 108.800 0.064 0.000 3.402 652 G HA2 0.152 4.099 3.960 -0.022 0.000 0.686 652 G HA3 0.152 4.099 3.960 -0.022 0.000 0.686 652 G C 0.531 175.463 174.900 0.053 0.000 0.983 652 G CA -0.200 44.928 45.100 0.047 0.000 0.821 652 G HN 0.815 nan 8.290 nan 0.000 0.500 653 G N 2.083 110.910 108.800 0.044 0.000 2.141 653 G HA2 -0.118 3.829 3.960 -0.022 0.000 0.242 653 G HA3 -0.118 3.829 3.960 -0.022 0.000 0.242 653 G C 0.714 175.646 174.900 0.053 0.000 0.982 653 G CA 0.606 45.732 45.100 0.044 0.000 0.662 653 G HN 2.031 nan 8.290 nan 0.000 0.527 654 R N -0.588 119.947 120.500 0.057 0.000 2.828 654 R HA -0.167 4.160 4.340 -0.022 0.000 0.233 654 R C -1.836 174.507 176.300 0.071 0.000 0.821 654 R CA 1.014 57.151 56.100 0.062 0.000 0.563 654 R CB -1.221 29.110 30.300 0.051 0.000 1.117 654 R HN 0.549 nan 8.270 nan 0.000 0.508 655 P HA 0.022 nan 4.420 nan 0.000 0.275 655 P C 0.398 177.763 177.300 0.109 0.000 1.228 655 P CA -0.137 63.029 63.100 0.109 0.000 0.786 655 P CB 0.755 32.561 31.700 0.176 0.000 0.927 656 T N -0.282 114.320 114.554 0.079 0.000 2.748 656 T HA 0.017 4.354 4.350 -0.022 0.000 0.304 656 T C 1.321 176.093 174.700 0.119 0.000 1.041 656 T CA -0.106 62.043 62.100 0.081 0.000 1.033 656 T CB -0.093 68.776 68.868 0.001 0.000 0.995 656 T HN 0.526 nan 8.240 nan 0.000 0.536 657 Y N -0.348 120.021 120.300 0.114 0.000 2.333 657 Y HA 0.048 4.585 4.550 -0.022 0.000 0.290 657 Y C 2.167 178.189 175.900 0.204 0.000 1.144 657 Y CA 1.296 59.495 58.100 0.164 0.000 1.228 657 Y CB -0.692 37.831 38.460 0.104 0.000 0.985 657 Y HN 0.746 nan 8.280 nan 0.000 0.542 658 E N 0.700 120.479 120.200 -0.702 0.000 2.072 658 E HA -0.150 4.187 4.350 -0.022 0.000 0.190 658 E C 1.962 178.484 176.600 -0.130 0.000 0.982 658 E CA 1.296 57.395 56.400 -0.500 0.000 0.803 658 E CB -0.065 29.308 29.700 -0.544 0.000 0.755 658 E HN 0.714 nan 8.360 nan 0.000 0.453 659 E N 0.036 120.195 120.200 -0.069 0.000 2.150 659 E HA -0.198 4.140 4.350 -0.022 0.000 0.193 659 E C 1.821 178.453 176.600 0.052 0.000 0.985 659 E CA 0.768 57.169 56.400 0.001 0.000 0.814 659 E CB -0.142 29.572 29.700 0.022 0.000 0.752 659 E HN 0.273 nan 8.360 nan 0.000 0.466 660 Y N 1.284 121.604 120.300 0.033 0.000 2.200 660 Y HA -0.152 4.385 4.550 -0.023 0.000 0.290 660 Y C 1.805 177.769 175.900 0.106 0.000 1.137 660 Y CA 1.340 59.489 58.100 0.082 0.000 1.163 660 Y CB 0.011 38.547 38.460 0.126 0.000 0.988 660 Y HN -0.062 nan 8.280 nan 0.000 0.518 661 L N -0.467 120.814 121.223 0.096 0.000 2.209 661 L HA 0.195 4.522 4.340 -0.022 0.000 0.207 661 L C 1.102 178.005 176.870 0.054 0.000 1.094 661 L CA 0.523 55.438 54.840 0.124 0.000 0.790 661 L CB -0.932 41.342 42.059 0.359 0.000 0.932 661 L HN 0.414 nan 8.230 nan 0.000 0.447 662 G N -0.519 108.290 108.800 0.016 0.000 2.692 662 G HA2 -0.212 3.735 3.960 -0.022 0.000 0.686 662 G HA3 -0.212 3.735 3.960 -0.022 0.000 0.686 662 G C 0.340 175.255 174.900 0.025 0.000 1.243 662 G CA -0.254 44.846 45.100 0.001 0.000 0.782 662 G HN 0.033 nan 8.290 nan 0.000 0.625 663 T N 0.744 115.301 114.554 0.004 0.000 2.951 663 T HA -0.004 4.333 4.350 -0.022 0.000 0.268 663 T C 2.017 176.723 174.700 0.011 0.000 1.073 663 T CA 1.735 63.836 62.100 0.002 0.000 1.134 663 T CB -0.056 68.808 68.868 -0.006 0.000 0.884 663 T HN 0.569 nan 8.240 nan 0.000 0.479 664 E N 0.916 121.129 120.200 0.021 0.000 2.005 664 E HA -0.147 4.190 4.350 -0.022 0.000 0.198 664 E C 1.945 178.589 176.600 0.073 0.000 1.010 664 E CA 1.398 57.818 56.400 0.032 0.000 0.825 664 E CB -0.527 29.187 29.700 0.023 0.000 0.769 664 E HN 0.525 nan 8.360 nan 0.000 0.456 665 Y N 1.530 121.796 120.300 -0.056 0.000 2.181 665 Y HA -0.178 4.360 4.550 -0.020 0.000 0.288 665 Y C 2.325 178.185 175.900 -0.067 0.000 1.146 665 Y CA 0.792 58.854 58.100 -0.063 0.000 1.164 665 Y CB -0.446 37.978 38.460 -0.060 0.000 0.982 665 Y HN -0.185 nan 8.280 nan 0.000 0.515 666 V N -0.029 119.819 119.914 -0.109 0.000 2.343 666 V HA -0.320 3.787 4.120 -0.022 0.000 0.247 666 V C 2.518 178.520 176.094 -0.153 0.000 1.051 666 V CA 2.500 64.709 62.300 -0.151 0.000 1.036 666 V CB -1.404 30.440 31.823 0.036 0.000 0.654 666 V HN 0.651 nan 8.190 nan 0.000 0.451 667 T N -1.281 113.223 114.554 -0.082 0.000 2.857 667 T HA -0.065 4.272 4.350 -0.022 0.000 0.266 667 T C 1.971 176.612 174.700 -0.099 0.000 1.048 667 T CA 1.275 63.337 62.100 -0.062 0.000 1.139 667 T CB -0.426 68.426 68.868 -0.027 0.000 0.874 667 T HN 0.443 nan 8.240 nan 0.000 0.455 668 A N 2.030 124.782 122.820 -0.112 0.000 1.873 668 A HA 0.014 4.321 4.320 -0.022 0.000 0.218 668 A C 2.399 179.860 177.584 -0.204 0.000 1.193 668 A CA 1.769 53.738 52.037 -0.115 0.000 0.629 668 A CB -0.955 18.023 19.000 -0.037 0.000 0.826 668 A HN 0.608 nan 8.150 nan 0.000 0.447 669 I N -0.364 119.967 120.570 -0.399 0.000 2.202 669 I HA -0.255 3.902 4.170 -0.022 0.000 0.242 669 I C 2.990 178.896 176.117 -0.351 0.000 1.091 669 I CA 1.007 61.998 61.300 -0.516 0.000 1.368 669 I CB -0.466 36.904 38.000 -1.049 0.000 1.058 669 I HN 0.356 nan 8.210 nan 0.000 0.410 670 A N 1.124 123.783 122.820 -0.269 0.000 1.883 670 A HA -0.244 4.063 4.320 -0.022 0.000 0.217 670 A C 2.143 179.703 177.584 -0.040 0.000 1.186 670 A CA 2.052 54.048 52.037 -0.068 0.000 0.624 670 A CB -0.790 18.215 19.000 0.010 0.000 0.822 670 A HN 0.440 nan 8.150 nan 0.000 0.444 671 N N -0.415 118.250 118.700 -0.057 0.000 2.120 671 N HA -0.148 4.579 4.740 -0.022 0.000 0.188 671 N C 1.676 177.174 175.510 -0.019 0.000 1.024 671 N CA 1.661 54.693 53.050 -0.031 0.000 0.852 671 N CB -0.430 38.036 38.487 -0.035 0.000 1.003 671 N HN 0.437 nan 8.380 nan 0.000 0.424 672 L N 2.017 123.211 121.223 -0.047 0.000 2.093 672 L HA -0.048 4.279 4.340 -0.022 0.000 0.208 672 L C 1.857 178.752 176.870 0.041 0.000 1.085 672 L CA 1.669 56.496 54.840 -0.022 0.000 0.755 672 L CB -0.342 41.663 42.059 -0.091 0.000 0.904 672 L HN -0.105 nan 8.230 nan 0.000 0.435 673 K N 0.642 121.051 120.400 0.015 0.000 2.283 673 K HA -0.161 4.146 4.320 -0.022 0.000 0.202 673 K C 1.837 178.484 176.600 0.078 0.000 1.048 673 K CA 1.344 57.667 56.287 0.060 0.000 0.948 673 K CB -0.254 32.278 32.500 0.054 0.000 0.742 673 K HN 0.604 nan 8.250 nan 0.000 0.458 674 K N -0.156 120.280 120.400 0.060 0.000 2.504 674 K HA -0.003 4.304 4.320 -0.022 0.000 0.195 674 K C 1.702 178.344 176.600 0.069 0.000 1.036 674 K CA 0.774 57.095 56.287 0.056 0.000 0.984 674 K CB -0.185 32.337 32.500 0.037 0.000 0.788 674 K HN -0.080 nan 8.250 nan 0.000 0.488 675 c N 0.749 119.416 118.600 0.111 0.000 2.467 675 c HA 0.136 4.693 4.570 -0.022 0.000 0.279 675 c C 1.430 175.601 174.090 0.135 0.000 1.347 675 c CA -0.080 56.330 56.329 0.135 0.000 1.748 675 c CB -0.424 42.239 42.510 0.255 0.000 1.977 675 c HN 0.474 nan 8.230 nan 0.000 0.501 682 E N 1.206 121.409 120.200 0.006 0.000 2.070 682 E HA 0.726 5.063 4.350 -0.022 0.000 0.261 682 E C -0.718 175.873 176.600 -0.016 0.000 0.926 682 E CA 0.092 56.493 56.400 0.002 0.000 0.760 682 E CB 0.913 30.620 29.700 0.012 0.000 1.133 682 E HN 0.303 nan 8.360 nan 0.000 0.420 683 A N 3.174 125.971 122.820 -0.038 0.000 2.612 683 A HA 0.291 4.598 4.320 -0.022 0.000 0.293 683 A C -1.019 176.505 177.584 -0.099 0.000 1.075 683 A CA -0.792 51.212 52.037 -0.055 0.000 0.680 683 A CB 1.071 20.043 19.000 -0.047 0.000 1.279 683 A HN 0.668 nan 8.150 nan 0.000 0.411 684 c N 1.717 120.259 118.600 -0.097 0.000 2.648 684 c HA 0.472 5.029 4.570 -0.022 0.000 0.415 684 c C 1.832 175.800 174.090 -0.203 0.000 1.366 684 c CA 0.446 56.696 56.329 -0.132 0.000 1.756 684 c CB -0.492 41.989 42.510 -0.049 0.000 2.549 684 c HN 1.468 nan 8.230 nan 0.000 0.597 685 A N 4.925 127.493 122.820 -0.421 0.000 2.121 685 A HA 0.165 4.473 4.320 -0.022 0.000 0.218 685 A C 0.561 177.798 177.584 -0.578 0.000 1.154 685 A CA 0.958 52.654 52.037 -0.569 0.000 0.679 685 A CB -0.269 18.262 19.000 -0.781 0.000 0.795 685 A HN 0.798 nan 8.150 nan 0.000 0.458 686 F N 0.000 119.932 119.950 -0.030 0.000 2.286 686 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 686 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 686 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574