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 3ib2_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 0.000 175.895 175.900 -0.008 0.000 1.272 342 Y CA 0.000 57.966 58.100 -0.224 0.000 1.940 342 Y CB 0.000 37.812 38.460 -1.080 0.000 1.050 343 T N 0.154 114.971 114.554 0.438 0.000 3.214 343 T HA 0.253 4.636 4.350 0.055 0.000 0.264 343 T C 0.441 175.329 174.700 0.312 0.000 1.012 343 T CA 0.061 62.500 62.100 0.565 0.000 0.901 343 T CB -0.203 68.822 68.868 0.262 0.000 1.070 343 T HN 0.135 nan 8.240 nan 0.000 0.561 344 R N 0.759 121.409 120.500 0.250 0.000 2.312 344 R HA 0.612 4.985 4.340 0.055 0.000 0.311 344 R C -1.291 175.097 176.300 0.147 0.000 1.004 344 R CA -0.320 55.859 56.100 0.132 0.000 0.902 344 R CB 1.071 31.405 30.300 0.057 0.000 1.073 344 R HN 0.080 nan 8.270 nan 0.000 0.457 345 V N 5.117 125.091 119.914 0.100 0.000 2.555 345 V HA 0.338 4.491 4.120 0.055 0.000 0.302 345 V C -0.548 175.580 176.094 0.057 0.000 1.038 345 V CA -0.805 61.566 62.300 0.118 0.000 0.887 345 V CB 2.048 33.982 31.823 0.185 0.000 0.991 345 V HN 0.506 nan 8.190 nan 0.000 0.434 346 V N 4.456 124.406 119.914 0.060 0.000 2.383 346 V HA 0.323 4.475 4.120 0.055 0.000 0.275 346 V C -0.262 175.878 176.094 0.077 0.000 1.036 346 V CA -0.533 61.789 62.300 0.038 0.000 0.889 346 V CB 1.362 33.183 31.823 -0.002 0.000 0.985 346 V HN 0.860 nan 8.190 nan 0.000 0.459 347 W N 5.165 126.421 121.300 -0.074 0.000 2.449 347 W HA 0.446 5.138 4.660 0.054 0.000 0.331 347 W C -0.504 176.015 176.519 -0.001 0.000 1.119 347 W CA -0.723 56.617 57.345 -0.009 0.000 1.240 347 W CB 1.777 31.243 29.460 0.010 0.000 1.251 347 W HN 0.593 nan 8.180 nan 0.000 0.576 348 c N 5.758 124.114 118.600 -0.407 0.000 2.255 348 c HA 0.724 5.327 4.570 0.055 0.000 0.326 348 c C 0.365 174.428 174.090 -0.045 0.000 1.258 348 c CA -0.264 55.954 56.329 -0.184 0.000 1.676 348 c CB -0.815 41.549 42.510 -0.243 0.000 2.314 348 c HN 0.587 nan 8.230 nan 0.000 0.509 349 A N 5.106 127.977 122.820 0.084 0.000 2.306 349 A HA 0.683 5.036 4.320 0.055 0.000 0.314 349 A C -0.553 177.047 177.584 0.027 0.000 1.164 349 A CA -0.315 51.799 52.037 0.128 0.000 0.822 349 A CB 0.732 19.826 19.000 0.156 0.000 1.130 349 A HN 0.823 nan 8.150 nan 0.000 0.496 350 V N 2.736 122.662 119.914 0.020 0.000 2.294 350 V HA 0.628 4.781 4.120 0.055 0.000 0.272 350 V C 0.825 176.892 176.094 -0.044 0.000 1.027 350 V CA 0.778 63.053 62.300 -0.041 0.000 0.823 350 V CB -0.261 31.519 31.823 -0.071 0.000 1.030 350 V HN 1.966 nan 8.190 nan 0.000 0.457 351 G N 7.452 116.221 108.800 -0.053 0.000 2.795 351 G HA2 -0.106 3.886 3.960 0.055 0.000 0.664 351 G HA3 -0.106 3.886 3.960 0.055 0.000 0.664 351 G C -1.745 173.147 174.900 -0.013 0.000 1.381 351 G CA -0.176 44.893 45.100 -0.051 0.000 0.853 351 G HN 0.501 nan 8.290 nan 0.000 0.545 352 P HA 0.005 nan 4.420 nan 0.000 0.219 352 P C 1.252 178.567 177.300 0.025 0.000 1.150 352 P CA 1.732 64.834 63.100 0.005 0.000 0.814 352 P CB 0.071 31.770 31.700 -0.002 0.000 0.787 353 E N 0.137 120.356 120.200 0.032 0.000 2.208 353 E HA -0.111 4.272 4.350 0.055 0.000 0.193 353 E C 1.988 178.634 176.600 0.077 0.000 0.988 353 E CA 0.648 57.081 56.400 0.055 0.000 0.828 353 E CB -0.185 29.552 29.700 0.062 0.000 0.763 353 E HN 0.430 nan 8.360 nan 0.000 0.478 354 E N 0.868 121.115 120.200 0.079 0.000 2.158 354 E HA -0.159 4.224 4.350 0.055 0.000 0.191 354 E C 2.110 178.782 176.600 0.119 0.000 0.982 354 E CA 0.370 56.838 56.400 0.113 0.000 0.823 354 E CB 0.095 29.865 29.700 0.116 0.000 0.766 354 E HN 0.222 nan 8.360 nan 0.000 0.468 355 Q N 1.458 121.307 119.800 0.082 0.000 2.020 355 Q HA -0.261 4.112 4.340 0.055 0.000 0.202 355 Q C 2.115 178.155 176.000 0.067 0.000 0.982 355 Q CA 1.822 57.669 55.803 0.072 0.000 0.838 355 Q CB 0.020 28.782 28.738 0.039 0.000 0.899 355 Q HN -0.061 nan 8.270 nan 0.000 0.423 356 K N 1.012 121.448 120.400 0.059 0.000 2.015 356 K HA -0.255 4.098 4.320 0.055 0.000 0.216 356 K C 2.031 178.677 176.600 0.076 0.000 1.052 356 K CA 2.273 58.593 56.287 0.056 0.000 0.937 356 K CB -0.271 32.263 32.500 0.056 0.000 0.719 356 K HN 0.094 nan 8.250 nan 0.000 0.446 357 K N -0.217 120.251 120.400 0.113 0.000 2.103 357 K HA -0.184 4.169 4.320 0.055 0.000 0.207 357 K C 2.291 178.998 176.600 0.177 0.000 1.048 357 K CA 1.648 58.035 56.287 0.168 0.000 0.930 357 K CB -0.467 32.144 32.500 0.184 0.000 0.716 357 K HN 0.417 nan 8.250 nan 0.000 0.444 358 c N 1.255 119.962 118.600 0.178 0.000 2.429 358 c HA -0.083 4.520 4.570 0.055 0.000 0.277 358 c C 2.597 176.723 174.090 0.061 0.000 1.262 358 c CA 1.141 57.593 56.329 0.205 0.000 1.733 358 c CB -0.700 41.941 42.510 0.218 0.000 2.010 358 c HN 0.556 nan 8.230 nan 0.000 0.483 359 Q N -0.450 119.359 119.800 0.015 0.000 2.119 359 Q HA -0.222 4.151 4.340 0.055 0.000 0.201 359 Q C 2.363 178.295 176.000 -0.113 0.000 0.972 359 Q CA 1.589 57.364 55.803 -0.046 0.000 0.847 359 Q CB -0.191 28.533 28.738 -0.024 0.000 0.903 359 Q HN 0.730 nan 8.270 nan 0.000 0.433 360 Q N -0.618 119.106 119.800 -0.126 0.000 2.061 360 Q HA -0.220 4.153 4.340 0.055 0.000 0.204 360 Q C 1.721 177.346 176.000 -0.626 0.000 0.984 360 Q CA 1.490 57.125 55.803 -0.279 0.000 0.846 360 Q CB -0.238 28.394 28.738 -0.176 0.000 0.902 360 Q HN 0.481 nan 8.270 nan 0.000 0.421 361 W N 0.502 121.239 121.300 -0.937 0.000 2.363 361 W HA -0.134 4.559 4.660 0.056 0.000 0.296 361 W C 2.440 178.588 176.519 -0.619 0.000 1.212 361 W CA 1.502 58.181 57.345 -1.110 0.000 1.260 361 W CB -0.808 28.306 29.460 -0.577 0.000 1.131 361 W HN 0.026 nan 8.180 nan 0.000 0.530 362 S N -0.226 115.281 115.700 -0.321 0.000 2.356 362 S HA -0.285 4.218 4.470 0.055 0.000 0.223 362 S C 1.987 176.439 174.600 -0.248 0.000 1.032 362 S CA 1.852 59.855 58.200 -0.330 0.000 1.005 362 S CB -0.652 62.420 63.200 -0.213 0.000 0.867 362 S HN 0.522 nan 8.310 nan 0.000 0.449 363 Q N 0.069 119.739 119.800 -0.215 0.000 2.014 363 Q HA -0.188 4.185 4.340 0.055 0.000 0.207 363 Q C 2.265 178.180 176.000 -0.142 0.000 0.993 363 Q CA 1.842 57.550 55.803 -0.158 0.000 0.850 363 Q CB -0.287 28.366 28.738 -0.143 0.000 0.916 363 Q HN 0.481 nan 8.270 nan 0.000 0.417 364 Q N -0.027 119.635 119.800 -0.230 0.000 2.234 364 Q HA -0.125 4.248 4.340 0.055 0.000 0.206 364 Q C 2.084 178.117 176.000 0.054 0.000 0.980 364 Q CA 1.646 57.367 55.803 -0.137 0.000 0.869 364 Q CB -0.180 28.301 28.738 -0.428 0.000 0.912 364 Q HN 0.522 nan 8.270 nan 0.000 0.436 365 S N -1.413 114.257 115.700 -0.049 0.000 2.558 365 S HA 0.198 4.701 4.470 0.055 0.000 0.217 365 S C 1.330 175.958 174.600 0.047 0.000 0.975 365 S CA 0.577 58.826 58.200 0.082 0.000 0.912 365 S CB 0.220 63.355 63.200 -0.109 0.000 0.776 365 S HN 0.440 nan 8.310 nan 0.000 0.526 366 G N 1.544 110.348 108.800 0.005 0.000 2.160 366 G HA2 -0.269 3.724 3.960 0.055 0.000 0.251 366 G HA3 -0.269 3.724 3.960 0.055 0.000 0.251 366 G C 0.349 175.234 174.900 -0.024 0.000 1.008 366 G CA 0.070 45.173 45.100 0.004 0.000 0.724 366 G HN 0.576 nan 8.290 nan 0.000 0.514 367 Q N -2.225 117.534 119.800 -0.069 0.000 2.460 367 Q HA -0.204 4.169 4.340 0.055 0.000 0.248 367 Q C 1.301 177.260 176.000 -0.069 0.000 0.847 367 Q CA 1.436 57.190 55.803 -0.082 0.000 1.214 367 Q CB -2.029 26.679 28.738 -0.051 0.000 1.523 367 Q HN 0.668 nan 8.270 nan 0.000 0.602 368 N N 0.018 118.684 118.700 -0.058 0.000 2.309 368 N HA -0.027 4.745 4.740 0.055 0.000 0.182 368 N C 0.574 176.021 175.510 -0.105 0.000 1.018 368 N CA 0.847 53.879 53.050 -0.031 0.000 0.876 368 N CB 0.386 38.898 38.487 0.042 0.000 0.972 368 N HN 0.152 nan 8.380 nan 0.000 0.434 369 V N 0.524 120.277 119.914 -0.268 0.000 2.540 369 V HA 0.419 4.572 4.120 0.055 0.000 0.302 369 V C 0.194 176.092 176.094 -0.328 0.000 1.035 369 V CA -0.681 61.373 62.300 -0.411 0.000 0.873 369 V CB 1.847 33.045 31.823 -1.042 0.000 0.992 369 V HN 0.194 nan 8.190 nan 0.000 0.428 370 T N 0.504 114.943 114.554 -0.193 0.000 2.858 370 T HA 0.665 5.048 4.350 0.055 0.000 0.285 370 T C -0.659 174.006 174.700 -0.057 0.000 1.052 370 T CA -0.713 61.311 62.100 -0.127 0.000 1.009 370 T CB 1.822 70.644 68.868 -0.076 0.000 1.241 370 T HN 0.600 nan 8.240 nan 0.000 0.542 371 c N 1.466 120.053 118.600 -0.022 0.000 2.396 371 c HA 0.918 5.521 4.570 0.055 0.000 0.321 371 c C 0.551 174.649 174.090 0.015 0.000 1.233 371 c CA -0.714 55.636 56.329 0.035 0.000 1.440 371 c CB 0.126 42.658 42.510 0.038 0.000 2.110 371 c HN 1.186 nan 8.230 nan 0.000 0.473 372 A N 2.787 125.617 122.820 0.016 0.000 2.325 372 A HA 0.912 5.265 4.320 0.055 0.000 0.333 372 A C -0.174 177.406 177.584 -0.005 0.000 1.155 372 A CA -0.210 51.819 52.037 -0.013 0.000 0.814 372 A CB 0.771 19.745 19.000 -0.042 0.000 1.206 372 A HN 0.796 nan 8.150 nan 0.000 0.482 373 T N 0.805 115.347 114.554 -0.020 0.000 2.861 373 T HA 0.728 5.110 4.350 0.055 0.000 0.287 373 T C -0.175 174.497 174.700 -0.047 0.000 1.003 373 T CA 0.125 62.213 62.100 -0.020 0.000 0.977 373 T CB 1.672 70.534 68.868 -0.008 0.000 0.996 373 T HN 1.297 nan 8.240 nan 0.000 0.448 374 A N 1.095 123.878 122.820 -0.062 0.000 2.485 374 A HA 0.767 5.120 4.320 0.055 0.000 0.292 374 A C 0.969 178.503 177.584 -0.082 0.000 1.147 374 A CA -0.686 51.303 52.037 -0.081 0.000 0.750 374 A CB 1.180 20.114 19.000 -0.110 0.000 1.331 374 A HN 0.658 nan 8.150 nan 0.000 0.419 375 S N -0.334 115.315 115.700 -0.086 0.000 2.489 375 S HA 0.130 4.633 4.470 0.055 0.000 0.228 375 S C 0.712 175.242 174.600 -0.116 0.000 0.995 375 S CA 1.234 59.380 58.200 -0.091 0.000 0.934 375 S CB -0.288 62.867 63.200 -0.075 0.000 0.771 375 S HN 1.226 nan 8.310 nan 0.000 0.522 376 T N -3.172 111.307 114.554 -0.125 0.000 2.868 376 T HA 0.338 4.721 4.350 0.055 0.000 0.306 376 T C 0.753 175.343 174.700 -0.183 0.000 1.224 376 T CA -0.597 61.417 62.100 -0.143 0.000 1.012 376 T CB 1.245 70.051 68.868 -0.103 0.000 1.221 376 T HN -0.195 nan 8.240 nan 0.000 0.499 377 T N 1.057 115.459 114.554 -0.253 0.000 2.684 377 T HA -0.109 4.273 4.350 0.055 0.000 0.267 377 T C 1.409 175.916 174.700 -0.322 0.000 1.036 377 T CA 1.805 63.677 62.100 -0.380 0.000 1.148 377 T CB -0.603 67.775 68.868 -0.817 0.000 0.863 377 T HN 0.714 nan 8.240 nan 0.000 0.436 378 D N 1.133 121.394 120.400 -0.233 0.000 2.158 378 D HA -0.105 4.568 4.640 0.055 0.000 0.197 378 D C 1.913 178.029 176.300 -0.305 0.000 0.995 378 D CA 1.048 54.972 54.000 -0.126 0.000 0.846 378 D CB -0.402 40.472 40.800 0.122 0.000 0.941 378 D HN 0.308 nan 8.370 nan 0.000 0.456 379 D N -0.465 119.791 120.400 -0.239 0.000 2.117 379 D HA -0.082 4.591 4.640 0.055 0.000 0.198 379 D C 2.140 178.293 176.300 -0.244 0.000 0.982 379 D CA 0.436 54.287 54.000 -0.248 0.000 0.828 379 D CB -0.447 40.253 40.800 -0.166 0.000 0.967 379 D HN 0.184 nan 8.370 nan 0.000 0.464 380 c N 0.194 118.662 118.600 -0.219 0.000 2.425 380 c HA -0.057 4.546 4.570 0.055 0.000 0.277 380 c C 2.762 176.715 174.090 -0.229 0.000 1.280 380 c CA 0.064 56.268 56.329 -0.208 0.000 1.744 380 c CB -0.940 41.448 42.510 -0.204 0.000 1.989 380 c HN 0.333 nan 8.230 nan 0.000 0.491 381 I N 0.019 120.439 120.570 -0.251 0.000 2.226 381 I HA -0.177 4.025 4.170 0.055 0.000 0.245 381 I C 2.375 178.324 176.117 -0.281 0.000 1.100 381 I CA 1.362 62.523 61.300 -0.231 0.000 1.374 381 I CB -0.400 37.497 38.000 -0.171 0.000 1.057 381 I HN 0.123 nan 8.210 nan 0.000 0.413 382 V N 0.871 120.542 119.914 -0.405 0.000 2.407 382 V HA -0.257 3.896 4.120 0.055 0.000 0.248 382 V C 2.368 178.328 176.094 -0.224 0.000 1.055 382 V CA 1.592 63.666 62.300 -0.376 0.000 1.049 382 V CB -0.458 31.081 31.823 -0.473 0.000 0.662 382 V HN 0.366 nan 8.190 nan 0.000 0.455 383 L N -0.503 120.601 121.223 -0.199 0.000 2.042 383 L HA -0.184 4.189 4.340 0.055 0.000 0.210 383 L C 2.487 179.279 176.870 -0.130 0.000 1.076 383 L CA 1.310 56.062 54.840 -0.147 0.000 0.749 383 L CB -0.790 41.187 42.059 -0.137 0.000 0.893 383 L HN 0.211 nan 8.230 nan 0.000 0.432 384 V N 0.131 119.957 119.914 -0.145 0.000 2.255 384 V HA -0.312 3.840 4.120 0.055 0.000 0.247 384 V C 2.445 178.483 176.094 -0.094 0.000 1.051 384 V CA 1.813 64.040 62.300 -0.122 0.000 1.018 384 V CB -0.479 31.262 31.823 -0.136 0.000 0.641 384 V HN 0.339 nan 8.190 nan 0.000 0.445 385 L N -0.433 120.729 121.223 -0.100 0.000 2.042 385 L HA -0.225 4.148 4.340 0.055 0.000 0.210 385 L C 2.564 179.396 176.870 -0.063 0.000 1.076 385 L CA 1.751 56.547 54.840 -0.073 0.000 0.749 385 L CB -0.582 41.431 42.059 -0.076 0.000 0.893 385 L HN 0.305 nan 8.230 nan 0.000 0.432 386 K N -0.330 120.023 120.400 -0.077 0.000 2.365 386 K HA -0.006 4.347 4.320 0.055 0.000 0.199 386 K C 1.336 177.904 176.600 -0.053 0.000 1.045 386 K CA 0.712 56.962 56.287 -0.063 0.000 0.962 386 K CB -0.041 32.416 32.500 -0.072 0.000 0.759 386 K HN 0.486 nan 8.250 nan 0.000 0.469 387 G N 1.723 110.489 108.800 -0.056 0.000 2.159 387 G HA2 -0.295 3.698 3.960 0.055 0.000 0.256 387 G HA3 -0.295 3.698 3.960 0.055 0.000 0.256 387 G C 0.513 175.383 174.900 -0.050 0.000 0.977 387 G CA 0.557 45.629 45.100 -0.047 0.000 0.652 387 G HN 0.460 nan 8.290 nan 0.000 0.531 388 E N -0.178 119.986 120.200 -0.061 0.000 2.299 388 E HA 0.424 4.806 4.350 0.055 0.000 0.193 388 E C 1.390 177.953 176.600 -0.062 0.000 0.998 388 E CA 0.769 57.133 56.400 -0.059 0.000 0.851 388 E CB 0.286 29.948 29.700 -0.063 0.000 0.795 388 E HN 0.819 nan 8.360 nan 0.000 0.492 389 A N 0.397 123.170 122.820 -0.077 0.000 2.435 389 A HA 0.338 4.691 4.320 0.055 0.000 0.296 389 A C -0.344 177.189 177.584 -0.084 0.000 1.147 389 A CA -0.706 51.280 52.037 -0.085 0.000 0.775 389 A CB 1.384 20.309 19.000 -0.124 0.000 1.340 389 A HN -0.146 nan 8.150 nan 0.000 0.427 390 D N -0.337 120.014 120.400 -0.082 0.000 2.338 390 D HA 0.421 5.094 4.640 0.055 0.000 0.224 390 D C 0.579 176.795 176.300 -0.140 0.000 0.967 390 D CA 1.742 55.706 54.000 -0.060 0.000 0.896 390 D CB 0.706 41.523 40.800 0.029 0.000 1.028 390 D HN 0.832 nan 8.370 nan 0.000 0.493 391 A N 0.151 122.779 122.820 -0.319 0.000 2.608 391 A HA 0.671 5.023 4.320 0.055 0.000 0.292 391 A C -1.737 175.199 177.584 -1.081 0.000 1.066 391 A CA -0.751 50.973 52.037 -0.522 0.000 0.676 391 A CB 1.134 19.913 19.000 -0.369 0.000 1.277 391 A HN 0.149 nan 8.150 nan 0.000 0.413 392 L N -1.255 119.413 121.223 -0.924 0.000 2.775 392 L HA 0.757 5.129 4.340 0.055 0.000 0.263 392 L C -1.186 175.541 176.870 -0.238 0.000 1.017 392 L CA -0.942 53.368 54.840 -0.883 0.000 0.891 392 L CB 1.839 43.591 42.059 -0.512 0.000 1.482 392 L HN 0.627 nan 8.230 nan 0.000 0.410 393 N N 1.171 119.905 118.700 0.058 0.000 2.455 393 N HA 0.723 5.496 4.740 0.055 0.000 0.280 393 N C -1.558 174.030 175.510 0.131 0.000 1.055 393 N CA -0.171 52.982 53.050 0.172 0.000 0.961 393 N CB 1.049 39.614 38.487 0.130 0.000 1.121 393 N HN 0.704 nan 8.380 nan 0.000 0.476 394 L N 1.726 123.041 121.223 0.154 0.000 2.386 394 L HA 0.365 4.738 4.340 0.055 0.000 0.271 394 L C -0.149 176.743 176.870 0.036 0.000 0.993 394 L CA -1.221 53.707 54.840 0.147 0.000 0.819 394 L CB 1.904 44.059 42.059 0.159 0.000 1.294 394 L HN 0.579 nan 8.230 nan 0.000 0.414 395 D N 1.426 121.720 120.400 -0.176 0.000 2.449 395 D HA 0.049 4.722 4.640 0.055 0.000 0.236 395 D C 1.420 177.715 176.300 -0.008 0.000 1.149 395 D CA 0.890 54.574 54.000 -0.527 0.000 0.878 395 D CB 1.564 42.089 40.800 -0.457 0.000 1.198 395 D HN 0.645 nan 8.370 nan 0.000 0.446 396 G N 2.690 111.568 108.800 0.130 0.000 2.597 396 G HA2 -0.335 3.658 3.960 0.055 0.000 0.222 396 G HA3 -0.335 3.658 3.960 0.055 0.000 0.222 396 G C 1.426 176.529 174.900 0.337 0.000 1.135 396 G CA 0.956 46.246 45.100 0.316 0.000 0.759 396 G HN 0.668 nan 8.290 nan 0.000 0.595 397 G N -0.467 108.437 108.800 0.174 0.000 2.432 397 G HA2 -0.131 3.862 3.960 0.055 0.000 0.219 397 G HA3 -0.131 3.862 3.960 0.055 0.000 0.219 397 G C 1.556 176.499 174.900 0.071 0.000 1.135 397 G CA 1.028 46.163 45.100 0.058 0.000 0.767 397 G HN 0.494 nan 8.290 nan 0.000 0.550 398 Y N 0.232 120.622 120.300 0.150 0.000 2.475 398 Y HA 0.263 4.847 4.550 0.057 0.000 0.289 398 Y C 2.545 178.514 175.900 0.115 0.000 1.121 398 Y CA -0.495 57.675 58.100 0.117 0.000 1.257 398 Y CB -0.245 38.255 38.460 0.067 0.000 1.026 398 Y HN 0.144 nan 8.280 nan 0.000 0.555 399 I N -1.254 119.493 120.570 0.296 0.000 2.394 399 I HA -0.334 3.869 4.170 0.055 0.000 0.251 399 I C 2.240 178.465 176.117 0.180 0.000 1.136 399 I CA 1.375 62.813 61.300 0.230 0.000 1.425 399 I CB -0.419 37.758 38.000 0.294 0.000 1.079 399 I HN 0.179 nan 8.210 nan 0.000 0.425 400 Y N 1.862 122.236 120.300 0.123 0.000 2.070 400 Y HA -0.337 4.247 4.550 0.057 0.000 0.280 400 Y C 2.773 178.621 175.900 -0.087 0.000 1.148 400 Y CA 2.465 60.590 58.100 0.042 0.000 1.125 400 Y CB -0.653 37.826 38.460 0.031 0.000 0.975 400 Y HN 0.032 nan 8.280 nan 0.000 0.492 401 T N 0.717 115.362 114.554 0.151 0.000 2.624 401 T HA -0.332 4.051 4.350 0.055 0.000 0.268 401 T C 1.992 176.655 174.700 -0.061 0.000 1.041 401 T CA 2.013 64.148 62.100 0.059 0.000 1.159 401 T CB -0.935 68.067 68.868 0.224 0.000 0.863 401 T HN 0.537 nan 8.240 nan 0.000 0.434 402 A N 0.851 123.651 122.820 -0.034 0.000 2.014 402 A HA 0.225 4.578 4.320 0.055 0.000 0.218 402 A C 2.556 179.992 177.584 -0.246 0.000 1.163 402 A CA 1.656 53.649 52.037 -0.073 0.000 0.652 402 A CB -1.007 17.978 19.000 -0.026 0.000 0.808 402 A HN 0.534 nan 8.150 nan 0.000 0.449 403 G N -0.322 108.158 108.800 -0.533 0.000 2.408 403 G HA2 -0.107 3.886 3.960 0.055 0.000 0.215 403 G HA3 -0.107 3.886 3.960 0.055 0.000 0.215 403 G C 1.540 175.853 174.900 -0.979 0.000 1.156 403 G CA 0.623 45.117 45.100 -1.009 0.000 0.793 403 G HN 0.484 nan 8.290 nan 0.000 0.535 404 K N -0.054 119.849 120.400 -0.828 0.000 2.211 404 K HA -0.072 4.281 4.320 0.055 0.000 0.204 404 K C 1.846 178.319 176.600 -0.213 0.000 1.047 404 K CA 0.884 56.919 56.287 -0.420 0.000 0.935 404 K CB -0.296 31.982 32.500 -0.371 0.000 0.728 404 K HN 0.325 nan 8.250 nan 0.000 0.452 405 c N 0.341 118.836 118.600 -0.175 0.000 2.673 405 c HA 0.215 4.818 4.570 0.055 0.000 0.274 405 c C 1.500 175.556 174.090 -0.058 0.000 1.276 405 c CA 0.211 56.504 56.329 -0.061 0.000 1.701 405 c CB -0.879 41.646 42.510 0.026 0.000 1.836 405 c HN 0.753 nan 8.230 nan 0.000 0.596 406 G N 0.564 109.310 108.800 -0.090 0.000 2.175 406 G HA2 -0.194 3.798 3.960 0.055 0.000 0.244 406 G HA3 -0.194 3.798 3.960 0.055 0.000 0.244 406 G C 0.086 174.966 174.900 -0.033 0.000 0.982 406 G CA -0.220 44.857 45.100 -0.039 0.000 0.641 406 G HN 0.491 nan 8.290 nan 0.000 0.527 407 L N 0.691 121.875 121.223 -0.065 0.000 2.453 407 L HA 0.639 5.012 4.340 0.055 0.000 0.261 407 L C 0.994 177.860 176.870 -0.008 0.000 1.179 407 L CA -0.559 54.258 54.840 -0.039 0.000 0.813 407 L CB 1.228 43.255 42.059 -0.053 0.000 1.110 407 L HN 0.367 nan 8.230 nan 0.000 0.466 408 V N -0.858 119.067 119.914 0.019 0.000 2.709 408 V HA 0.535 4.688 4.120 0.055 0.000 0.308 408 V C -2.589 173.522 176.094 0.029 0.000 1.062 408 V CA -2.433 59.900 62.300 0.055 0.000 0.901 408 V CB 1.509 33.369 31.823 0.061 0.000 1.003 408 V HN 0.513 nan 8.190 nan 0.000 0.425 409 P HA 0.170 nan 4.420 nan 0.000 0.264 409 P C 0.332 177.611 177.300 -0.037 0.000 1.193 409 P CA 0.279 63.329 63.100 -0.082 0.000 0.763 409 P CB 1.588 33.150 31.700 -0.230 0.000 0.810 410 V N 3.535 123.441 119.914 -0.014 0.000 3.090 410 V HA 0.227 4.380 4.120 0.055 0.000 0.237 410 V C 0.820 176.947 176.094 0.056 0.000 1.209 410 V CA 0.798 63.123 62.300 0.042 0.000 1.209 410 V CB 0.079 31.953 31.823 0.085 0.000 0.971 410 V HN 0.400 nan 8.190 nan 0.000 0.477 411 L N -0.359 120.905 121.223 0.069 0.000 2.505 411 L HA 0.777 5.150 4.340 0.055 0.000 0.259 411 L C -1.047 175.884 176.870 0.101 0.000 0.952 411 L CA -0.473 54.427 54.840 0.100 0.000 0.840 411 L CB 2.194 44.347 42.059 0.157 0.000 1.358 411 L HN 0.146 nan 8.230 nan 0.000 0.409 412 A N 1.677 124.560 122.820 0.105 0.000 2.340 412 A HA 0.619 4.972 4.320 0.055 0.000 0.331 412 A C -0.513 177.152 177.584 0.134 0.000 1.140 412 A CA -0.543 51.582 52.037 0.147 0.000 0.801 412 A CB 0.942 20.079 19.000 0.227 0.000 1.234 412 A HN 0.738 nan 8.150 nan 0.000 0.469 413 E N 1.109 121.404 120.200 0.159 0.000 2.414 413 E HA 0.084 4.467 4.350 0.055 0.000 0.263 413 E C -0.740 175.859 176.600 -0.002 0.000 1.000 413 E CA 0.226 56.649 56.400 0.038 0.000 0.914 413 E CB 0.438 30.168 29.700 0.050 0.000 0.948 413 E HN 0.484 nan 8.360 nan 0.000 0.444 414 N N 1.713 120.356 118.700 -0.096 0.000 2.295 414 N HA 0.294 5.067 4.740 0.055 0.000 0.293 414 N C -1.303 174.126 175.510 -0.134 0.000 1.040 414 N CA -0.681 52.321 53.050 -0.081 0.000 0.840 414 N CB 1.120 39.567 38.487 -0.066 0.000 1.468 414 N HN 0.277 nan 8.380 nan 0.000 0.478 415 R N 0.365 120.800 120.500 -0.110 0.000 3.055 415 R HA 0.517 4.890 4.340 0.055 0.000 0.231 415 R C -0.321 175.922 176.300 -0.096 0.000 1.443 415 R CA -0.916 55.108 56.100 -0.127 0.000 1.063 415 R CB -0.004 30.212 30.300 -0.139 0.000 1.514 415 R HN 0.365 nan 8.270 nan 0.000 0.510 416 K N 1.086 121.426 120.400 -0.099 0.000 2.250 416 K HA 0.108 4.461 4.320 0.055 0.000 0.277 416 K C -0.784 175.773 176.600 -0.073 0.000 1.091 416 K CA 0.005 56.243 56.287 -0.080 0.000 1.046 416 K CB -0.318 32.132 32.500 -0.082 0.000 0.982 416 K HN 0.617 nan 8.250 nan 0.000 0.429 417 S N 1.532 117.205 115.700 -0.045 0.000 2.523 417 S HA 0.036 4.539 4.470 0.055 0.000 0.275 417 S C 1.326 175.910 174.600 -0.026 0.000 1.281 417 S CA -0.514 57.671 58.200 -0.024 0.000 1.050 417 S CB 1.619 64.836 63.200 0.028 0.000 0.937 417 S HN 0.680 nan 8.310 nan 0.000 0.492 418 S N 3.307 118.980 115.700 -0.044 0.000 2.344 418 S HA -0.109 4.394 4.470 0.055 0.000 0.217 418 S C 0.912 175.490 174.600 -0.035 0.000 1.033 418 S CA 0.594 58.765 58.200 -0.048 0.000 1.017 418 S CB -0.608 62.554 63.200 -0.063 0.000 0.941 418 S HN 0.751 nan 8.310 nan 0.000 0.430 419 K N 0.417 120.791 120.400 -0.043 0.000 2.188 419 K HA 0.051 4.404 4.320 0.055 0.000 0.246 419 K C -0.565 176.028 176.600 -0.012 0.000 1.026 419 K CA 0.250 56.486 56.287 -0.085 0.000 0.871 419 K CB -0.164 32.243 32.500 -0.155 0.000 1.042 419 K HN 0.576 nan 8.250 nan 0.000 0.509 420 H N -0.905 118.148 119.070 -0.028 0.000 2.765 420 H HA -0.167 4.421 4.556 0.054 0.000 0.332 420 H C 0.908 176.221 175.328 -0.024 0.000 1.180 420 H CA 0.381 56.414 56.048 -0.024 0.000 1.142 420 H CB -1.187 28.561 29.762 -0.023 0.000 1.576 420 H HN 0.604 nan 8.280 nan 0.000 0.420 421 S N -0.435 115.298 115.700 0.054 0.000 2.380 421 S HA -0.109 4.394 4.470 0.055 0.000 0.213 421 S C 1.986 176.598 174.600 0.020 0.000 1.037 421 S CA 1.635 59.849 58.200 0.023 0.000 1.034 421 S CB 0.092 63.292 63.200 0.001 0.000 1.022 421 S HN 0.512 nan 8.310 nan 0.000 0.418 422 S N 0.748 116.458 115.700 0.018 0.000 2.554 422 S HA 0.407 4.910 4.470 0.055 0.000 0.226 422 S C 0.193 174.801 174.600 0.014 0.000 0.980 422 S CA -0.374 57.832 58.200 0.010 0.000 0.939 422 S CB -0.102 63.101 63.200 0.004 0.000 0.832 422 S HN 0.450 nan 8.310 nan 0.000 0.486 423 L N 2.830 124.069 121.223 0.026 0.000 2.601 423 L HA -0.023 4.350 4.340 0.055 0.000 0.277 423 L C 0.235 177.109 176.870 0.007 0.000 1.219 423 L CA 0.195 55.049 54.840 0.023 0.000 0.915 423 L CB 0.265 42.350 42.059 0.042 0.000 1.160 423 L HN 0.154 nan 8.230 nan 0.000 0.494 424 D N 2.623 123.023 120.400 0.001 0.000 2.455 424 D HA -0.071 4.601 4.640 0.055 0.000 0.241 424 D C 1.081 177.374 176.300 -0.012 0.000 1.138 424 D CA 0.017 54.015 54.000 -0.004 0.000 0.877 424 D CB 1.105 41.904 40.800 -0.001 0.000 1.187 424 D HN 0.668 nan 8.370 nan 0.000 0.451 425 c N 3.332 121.923 118.600 -0.015 0.000 2.391 425 c HA -0.182 4.421 4.570 0.055 0.000 0.276 425 c C 2.457 176.534 174.090 -0.022 0.000 1.217 425 c CA 1.097 57.411 56.329 -0.025 0.000 1.766 425 c CB -0.862 41.631 42.510 -0.029 0.000 2.046 425 c HN 0.620 nan 8.230 nan 0.000 0.475 426 V N 0.544 120.454 119.914 -0.008 0.000 2.867 426 V HA -0.111 4.042 4.120 0.055 0.000 0.260 426 V C 1.946 178.040 176.094 0.001 0.000 1.099 426 V CA 1.796 64.098 62.300 0.003 0.000 1.122 426 V CB -0.591 31.242 31.823 0.016 0.000 0.708 426 V HN 0.637 nan 8.190 nan 0.000 0.490 427 L N -1.355 119.862 121.223 -0.011 0.000 2.858 427 L HA 0.279 4.652 4.340 0.055 0.000 0.251 427 L C 1.181 178.023 176.870 -0.046 0.000 1.149 427 L CA -0.046 54.785 54.840 -0.015 0.000 0.955 427 L CB 0.279 42.333 42.059 -0.007 0.000 1.289 427 L HN 0.089 nan 8.230 nan 0.000 0.542 428 R N 2.122 122.581 120.500 -0.068 0.000 2.389 428 R HA 0.243 4.616 4.340 0.055 0.000 0.295 428 R C -2.284 173.913 176.300 -0.171 0.000 1.075 428 R CA -1.599 54.413 56.100 -0.146 0.000 1.005 428 R CB 0.827 31.056 30.300 -0.119 0.000 0.987 428 R HN -0.176 nan 8.270 nan 0.000 0.452 429 P HA -0.011 nan 4.420 nan 0.000 0.268 429 P C -0.537 176.673 177.300 -0.150 0.000 1.205 429 P CA -0.019 62.964 63.100 -0.196 0.000 0.771 429 P CB 0.596 32.148 31.700 -0.247 0.000 0.858 430 T N -1.086 113.440 114.554 -0.047 0.000 2.930 430 T HA 0.095 4.478 4.350 0.055 0.000 0.306 430 T C 0.947 175.631 174.700 -0.026 0.000 1.045 430 T CA -0.135 61.958 62.100 -0.012 0.000 1.134 430 T CB 0.744 69.648 68.868 0.060 0.000 0.961 430 T HN 0.380 nan 8.240 nan 0.000 0.545 431 E N 1.473 121.664 120.200 -0.016 0.000 2.190 431 E HA 0.367 4.750 4.350 0.055 0.000 0.191 431 E C 1.100 177.670 176.600 -0.050 0.000 0.978 431 E CA 0.535 56.923 56.400 -0.020 0.000 0.839 431 E CB -0.043 29.650 29.700 -0.012 0.000 0.787 431 E HN 1.150 nan 8.360 nan 0.000 0.473 432 G N -0.114 108.665 108.800 -0.034 0.000 2.612 432 G HA2 -0.159 3.834 3.960 0.055 0.000 0.686 432 G HA3 -0.159 3.834 3.960 0.055 0.000 0.686 432 G C -1.138 173.742 174.900 -0.034 0.000 1.274 432 G CA -0.452 44.591 45.100 -0.094 0.000 0.849 432 G HN 0.196 nan 8.290 nan 0.000 0.595 433 Y N -1.996 118.236 120.300 -0.114 0.000 2.576 433 Y HA 0.825 5.405 4.550 0.050 0.000 0.346 433 Y C -0.064 175.746 175.900 -0.150 0.000 1.018 433 Y CA -1.916 56.104 58.100 -0.134 0.000 1.050 433 Y CB 1.383 39.765 38.460 -0.130 0.000 1.280 433 Y HN 0.568 nan 8.280 nan 0.000 0.474 434 L N 3.273 124.503 121.223 0.012 0.000 2.265 434 L HA 0.671 5.043 4.340 0.055 0.000 0.288 434 L C 0.200 177.111 176.870 0.068 0.000 1.058 434 L CA -1.017 53.770 54.840 -0.088 0.000 0.809 434 L CB 1.139 43.131 42.059 -0.112 0.000 1.179 434 L HN 0.915 nan 8.230 nan 0.000 0.429 435 A N 4.574 127.417 122.820 0.038 0.000 2.362 435 A HA 0.603 4.956 4.320 0.055 0.000 0.276 435 A C -0.104 177.586 177.584 0.176 0.000 1.153 435 A CA -0.376 51.748 52.037 0.145 0.000 0.813 435 A CB 0.602 19.654 19.000 0.086 0.000 1.081 435 A HN 0.590 nan 8.150 nan 0.000 0.507 436 V N -0.845 119.198 119.914 0.215 0.000 3.102 436 V HA 0.949 5.102 4.120 0.055 0.000 0.312 436 V C -0.060 176.190 176.094 0.260 0.000 1.135 436 V CA -0.549 61.876 62.300 0.208 0.000 1.022 436 V CB 1.537 33.456 31.823 0.160 0.000 1.056 436 V HN 1.616 nan 8.190 nan 0.000 0.436 437 A N 2.152 125.115 122.820 0.239 0.000 2.287 437 A HA 0.859 5.212 4.320 0.055 0.000 0.317 437 A C -0.603 177.021 177.584 0.066 0.000 1.220 437 A CA -0.616 51.495 52.037 0.124 0.000 0.835 437 A CB 1.157 20.338 19.000 0.301 0.000 1.180 437 A HN 1.375 nan 8.150 nan 0.000 0.500 438 V N 3.320 123.232 119.914 -0.003 0.000 2.555 438 V HA 0.687 4.840 4.120 0.055 0.000 0.302 438 V C 0.232 176.375 176.094 0.083 0.000 1.038 438 V CA -0.466 61.892 62.300 0.098 0.000 0.887 438 V CB 1.232 33.155 31.823 0.167 0.000 0.991 438 V HN 1.084 nan 8.190 nan 0.000 0.434 439 V N 1.481 121.486 119.914 0.152 0.000 3.126 439 V HA 0.791 4.944 4.120 0.055 0.000 0.314 439 V C -0.615 175.576 176.094 0.161 0.000 1.138 439 V CA -1.321 61.048 62.300 0.115 0.000 1.034 439 V CB 2.132 33.988 31.823 0.054 0.000 1.075 439 V HN 0.657 nan 8.190 nan 0.000 0.442 440 K N 1.174 121.586 120.400 0.019 0.000 2.249 440 K HA 0.366 4.718 4.320 0.055 0.000 0.280 440 K C 0.985 177.518 176.600 -0.112 0.000 1.033 440 K CA 0.097 56.289 56.287 -0.158 0.000 0.946 440 K CB 1.253 33.644 32.500 -0.181 0.000 1.005 440 K HN 0.851 nan 8.250 nan 0.000 0.469 441 K N 2.462 122.764 120.400 -0.162 0.000 2.152 441 K HA -0.159 4.194 4.320 0.055 0.000 0.206 441 K C 1.226 177.780 176.600 -0.076 0.000 1.048 441 K CA 1.645 57.878 56.287 -0.090 0.000 0.933 441 K CB -0.007 32.433 32.500 -0.101 0.000 0.721 441 K HN 0.645 nan 8.250 nan 0.000 0.447 442 A N 1.073 123.831 122.820 -0.104 0.000 2.168 442 A HA -0.075 4.278 4.320 0.055 0.000 0.215 442 A C 1.046 178.596 177.584 -0.056 0.000 1.152 442 A CA 0.593 52.583 52.037 -0.078 0.000 0.716 442 A CB -0.272 18.673 19.000 -0.093 0.000 0.794 442 A HN 0.285 nan 8.150 nan 0.000 0.465 443 N N 1.702 120.370 118.700 -0.053 0.000 3.124 443 N HA 0.093 4.866 4.740 0.055 0.000 0.284 443 N C -0.748 174.751 175.510 -0.018 0.000 1.209 443 N CA 0.048 53.078 53.050 -0.034 0.000 1.149 443 N CB -0.181 38.286 38.487 -0.033 0.000 1.434 443 N HN 0.513 nan 8.380 nan 0.000 0.529 444 E N -0.548 119.641 120.200 -0.017 0.000 2.404 444 E HA 0.221 4.603 4.350 0.055 0.000 0.261 444 E C 0.985 177.586 176.600 0.001 0.000 1.074 444 E CA 0.274 56.669 56.400 -0.008 0.000 0.917 444 E CB 0.493 30.187 29.700 -0.010 0.000 0.965 444 E HN 0.531 nan 8.360 nan 0.000 0.433 445 G N 1.837 110.642 108.800 0.010 0.000 2.175 445 G HA2 -0.294 3.699 3.960 0.055 0.000 0.265 445 G HA3 -0.294 3.699 3.960 0.055 0.000 0.265 445 G C -0.076 174.835 174.900 0.019 0.000 0.979 445 G CA 0.403 45.512 45.100 0.015 0.000 0.663 445 G HN 0.337 nan 8.290 nan 0.000 0.533 446 L N 2.373 123.610 121.223 0.022 0.000 2.281 446 L HA 0.742 5.115 4.340 0.055 0.000 0.285 446 L C 0.754 177.660 176.870 0.060 0.000 1.074 446 L CA 0.588 55.447 54.840 0.031 0.000 0.817 446 L CB 1.012 43.085 42.059 0.024 0.000 1.168 446 L HN 0.530 nan 8.230 nan 0.000 0.434 447 T N 0.566 115.167 114.554 0.078 0.000 2.804 447 T HA 0.174 4.556 4.350 0.055 0.000 0.290 447 T C 0.709 175.520 174.700 0.186 0.000 1.099 447 T CA -0.573 61.610 62.100 0.138 0.000 1.011 447 T CB 0.303 69.250 68.868 0.131 0.000 1.291 447 T HN 0.703 nan 8.240 nan 0.000 0.523 448 W N 1.312 122.669 121.300 0.095 0.000 2.308 448 W HA -0.204 4.479 4.660 0.038 0.000 0.301 448 W C 1.030 177.627 176.519 0.130 0.000 1.220 448 W CA 1.891 59.313 57.345 0.128 0.000 1.240 448 W CB -0.448 29.074 29.460 0.104 0.000 1.142 448 W HN 0.646 nan 8.180 nan 0.000 0.521 449 N N 0.143 118.937 118.700 0.157 0.000 2.550 449 N HA -0.109 4.664 4.740 0.055 0.000 0.186 449 N C 1.035 176.541 175.510 -0.007 0.000 1.110 449 N CA 1.547 54.639 53.050 0.070 0.000 0.912 449 N CB -0.227 38.329 38.487 0.115 0.000 0.968 449 N HN 0.124 nan 8.380 nan 0.000 0.448 450 S N -0.912 114.775 115.700 -0.022 0.000 2.809 450 S HA 0.251 4.754 4.470 0.055 0.000 0.248 450 S C 0.988 175.541 174.600 -0.079 0.000 1.071 450 S CA -0.486 57.685 58.200 -0.048 0.000 1.059 450 S CB -0.048 63.141 63.200 -0.019 0.000 0.923 450 S HN -0.069 nan 8.310 nan 0.000 0.516 451 L N 1.807 122.962 121.223 -0.113 0.000 2.240 451 L HA 0.342 4.715 4.340 0.055 0.000 0.211 451 L C 1.144 177.814 176.870 -0.334 0.000 1.106 451 L CA 1.046 55.840 54.840 -0.076 0.000 0.793 451 L CB -0.376 41.676 42.059 -0.011 0.000 0.927 451 L HN 0.351 nan 8.230 nan 0.000 0.446 452 K N 0.740 120.771 120.400 -0.616 0.000 2.491 452 K HA -0.143 4.210 4.320 0.055 0.000 0.279 452 K C 0.074 176.324 176.600 -0.583 0.000 1.026 452 K CA 0.755 56.400 56.287 -1.070 0.000 1.070 452 K CB 0.108 32.142 32.500 -0.776 0.000 0.887 452 K HN 0.195 nan 8.250 nan 0.000 0.481 453 D N 1.077 121.127 120.400 -0.584 0.000 3.028 453 D HA -0.154 4.518 4.640 0.055 0.000 0.207 453 D C -0.334 175.919 176.300 -0.079 0.000 1.100 453 D CA 1.236 55.087 54.000 -0.247 0.000 0.995 453 D CB -0.252 40.430 40.800 -0.197 0.000 1.108 453 D HN 0.459 nan 8.370 nan 0.000 0.421 454 K N 0.331 120.729 120.400 -0.003 0.000 2.488 454 K HA 0.444 4.797 4.320 0.055 0.000 0.255 454 K C 0.741 177.479 176.600 0.229 0.000 1.036 454 K CA -0.186 56.166 56.287 0.110 0.000 0.990 454 K CB 0.468 33.033 32.500 0.109 0.000 1.304 454 K HN 0.008 nan 8.250 nan 0.000 0.505 455 K N 0.879 121.354 120.400 0.124 0.000 2.206 455 K HA 0.294 4.646 4.320 0.055 0.000 0.264 455 K C -0.407 176.151 176.600 -0.069 0.000 0.967 455 K CA -0.425 55.898 56.287 0.060 0.000 0.844 455 K CB 1.495 33.997 32.500 0.004 0.000 1.099 455 K HN 0.667 nan 8.250 nan 0.000 0.441 456 S N 0.558 116.138 115.700 -0.200 0.000 2.607 456 S HA 0.598 5.101 4.470 0.055 0.000 0.303 456 S C -0.522 173.919 174.600 -0.265 0.000 1.086 456 S CA -0.842 57.094 58.200 -0.440 0.000 0.995 456 S CB 1.162 63.737 63.200 -1.041 0.000 1.084 456 S HN 0.602 nan 8.310 nan 0.000 0.507 457 c N 2.868 121.252 118.600 -0.361 0.000 2.364 457 c HA 0.675 5.278 4.570 0.055 0.000 0.324 457 c C -0.384 173.581 174.090 -0.208 0.000 1.234 457 c CA -0.592 55.622 56.329 -0.191 0.000 1.417 457 c CB -0.285 42.107 42.510 -0.197 0.000 2.101 457 c HN 0.909 nan 8.230 nan 0.000 0.466 458 H N 0.979 120.141 119.070 0.153 0.000 2.679 458 H HA 0.292 4.883 4.556 0.058 0.000 0.367 458 H C 0.893 176.297 175.328 0.127 0.000 1.162 458 H CA -0.082 56.106 56.048 0.234 0.000 1.181 458 H CB 2.032 31.991 29.762 0.329 0.000 1.693 458 H HN 0.687 nan 8.280 nan 0.000 0.538 459 T N -0.058 114.606 114.554 0.183 0.000 2.708 459 T HA 0.146 4.529 4.350 0.055 0.000 0.266 459 T C 0.831 175.473 174.700 -0.096 0.000 1.037 459 T CA 0.817 62.877 62.100 -0.066 0.000 1.146 459 T CB 0.154 68.880 68.868 -0.237 0.000 0.865 459 T HN 0.737 nan 8.240 nan 0.000 0.435 460 A N -0.349 122.498 122.820 0.045 0.000 2.586 460 A HA 0.537 4.890 4.320 0.055 0.000 0.298 460 A C -0.618 176.930 177.584 -0.059 0.000 1.013 460 A CA -0.831 51.252 52.037 0.076 0.000 0.707 460 A CB 0.618 19.751 19.000 0.222 0.000 1.276 460 A HN 0.337 nan 8.150 nan 0.000 0.414 461 V N 2.508 122.236 119.914 -0.310 0.000 2.843 461 V HA 0.146 4.299 4.120 0.055 0.000 0.305 461 V C 0.947 176.767 176.094 -0.456 0.000 1.120 461 V CA 2.171 63.965 62.300 -0.843 0.000 1.254 461 V CB 0.190 31.454 31.823 -0.932 0.000 0.901 461 V HN 1.131 nan 8.190 nan 0.000 0.503 462 D N 1.108 121.203 120.400 -0.509 0.000 2.911 462 D HA -0.152 4.520 4.640 0.055 0.000 0.199 462 D C 0.542 176.678 176.300 -0.274 0.000 1.041 462 D CA 1.184 55.061 54.000 -0.204 0.000 1.013 462 D CB -0.570 40.156 40.800 -0.123 0.000 1.093 462 D HN 0.721 nan 8.370 nan 0.000 0.431 463 R N 0.162 120.549 120.500 -0.190 0.000 2.500 463 R HA 0.440 4.813 4.340 0.055 0.000 0.275 463 R C 1.600 177.922 176.300 0.036 0.000 1.051 463 R CA 0.028 56.005 56.100 -0.205 0.000 1.088 463 R CB 0.630 30.812 30.300 -0.196 0.000 1.063 463 R HN -0.061 nan 8.270 nan 0.000 0.511 464 T N 1.325 115.922 114.554 0.072 0.000 2.595 464 T HA -0.231 4.151 4.350 0.055 0.000 0.264 464 T C 1.782 176.559 174.700 0.128 0.000 1.058 464 T CA 1.942 64.119 62.100 0.128 0.000 1.166 464 T CB -0.173 68.710 68.868 0.024 0.000 0.863 464 T HN 0.747 nan 8.240 nan 0.000 0.415 465 A N 0.960 123.915 122.820 0.226 0.000 1.975 465 A HA 0.340 4.693 4.320 0.055 0.000 0.215 465 A C 2.538 180.275 177.584 0.255 0.000 1.170 465 A CA 1.368 53.565 52.037 0.267 0.000 0.656 465 A CB -0.976 18.308 19.000 0.473 0.000 0.821 465 A HN 0.523 nan 8.150 nan 0.000 0.449 466 G N -2.690 106.252 108.800 0.236 0.000 2.511 466 G HA2 -0.010 3.982 3.960 0.055 0.000 0.217 466 G HA3 -0.010 3.982 3.960 0.055 0.000 0.217 466 G C 1.170 176.297 174.900 0.378 0.000 1.133 466 G CA 0.921 46.200 45.100 0.298 0.000 0.792 466 G HN 0.612 nan 8.290 nan 0.000 0.539 467 W N -0.525 120.781 121.300 0.011 0.000 5.240 467 W HA 0.051 4.746 4.660 0.059 0.000 0.175 467 W C 1.404 177.843 176.519 -0.135 0.000 1.922 467 W CA 0.168 57.460 57.345 -0.089 0.000 2.107 467 W CB -0.321 29.058 29.460 -0.136 0.000 0.882 467 W HN 0.041 nan 8.180 nan 0.000 1.029 468 N N 1.681 120.425 118.700 0.073 0.000 2.069 468 N HA -0.185 4.588 4.740 0.055 0.000 0.191 468 N C 1.489 176.946 175.510 -0.088 0.000 1.031 468 N CA 2.274 55.314 53.050 -0.015 0.000 0.852 468 N CB -0.694 37.872 38.487 0.132 0.000 1.018 468 N HN 0.094 nan 8.380 nan 0.000 0.423 469 I N 1.416 121.967 120.570 -0.031 0.000 2.162 469 I HA -0.107 4.096 4.170 0.055 0.000 0.238 469 I C -0.670 175.368 176.117 -0.132 0.000 1.076 469 I CA 1.104 62.376 61.300 -0.047 0.000 1.353 469 I CB -2.381 35.608 38.000 -0.017 0.000 1.063 469 I HN 0.082 nan 8.210 nan 0.000 0.408 470 P HA -0.120 nan 4.420 nan 0.000 0.217 470 P C 1.885 178.997 177.300 -0.314 0.000 1.151 470 P CA 1.446 64.372 63.100 -0.290 0.000 0.828 470 P CB -0.080 31.040 31.700 -0.966 0.000 0.788 471 M N -0.826 118.450 119.600 -0.540 0.000 2.349 471 M HA 0.056 4.569 4.480 0.055 0.000 0.266 471 M C 2.342 178.400 176.300 -0.405 0.000 1.076 471 M CA 1.455 56.376 55.300 -0.633 0.000 1.126 471 M CB -1.987 29.845 32.600 -1.279 0.000 1.392 471 M HN -0.021 nan 8.290 nan 0.000 0.440 472 G N 0.659 109.277 108.800 -0.304 0.000 2.421 472 G HA2 -0.142 3.851 3.960 0.055 0.000 0.216 472 G HA3 -0.142 3.851 3.960 0.055 0.000 0.216 472 G C 1.688 176.523 174.900 -0.107 0.000 1.171 472 G CA 0.386 45.382 45.100 -0.173 0.000 0.775 472 G HN 0.363 nan 8.290 nan 0.000 0.543 473 L N -0.012 121.167 121.223 -0.073 0.000 1.989 473 L HA -0.089 4.284 4.340 0.055 0.000 0.211 473 L C 2.875 179.763 176.870 0.029 0.000 1.071 473 L CA 1.048 55.898 54.840 0.016 0.000 0.749 473 L CB -0.384 41.733 42.059 0.097 0.000 0.890 473 L HN 0.193 nan 8.230 nan 0.000 0.431 474 I N -1.229 119.299 120.570 -0.069 0.000 2.315 474 I HA -0.224 3.979 4.170 0.055 0.000 0.248 474 I C 2.403 178.367 176.117 -0.254 0.000 1.117 474 I CA 0.692 61.823 61.300 -0.282 0.000 1.404 474 I CB -0.163 37.419 38.000 -0.696 0.000 1.071 474 I HN -0.001 nan 8.210 nan 0.000 0.419 475 V N 1.111 120.921 119.914 -0.174 0.000 2.261 475 V HA -0.299 3.854 4.120 0.055 0.000 0.246 475 V C 2.188 178.252 176.094 -0.050 0.000 1.047 475 V CA 2.084 64.337 62.300 -0.079 0.000 1.015 475 V CB -0.854 30.956 31.823 -0.021 0.000 0.642 475 V HN 0.428 nan 8.190 nan 0.000 0.446 476 N N 0.120 118.794 118.700 -0.042 0.000 2.037 476 N HA -0.246 4.527 4.740 0.055 0.000 0.196 476 N C 1.927 177.434 175.510 -0.005 0.000 1.034 476 N CA 1.898 54.938 53.050 -0.018 0.000 0.861 476 N CB -0.407 38.073 38.487 -0.013 0.000 1.039 476 N HN 0.580 nan 8.380 nan 0.000 0.427 477 Q N -0.904 118.897 119.800 0.002 0.000 2.046 477 Q HA -0.062 4.311 4.340 0.055 0.000 0.200 477 Q C 1.768 177.774 176.000 0.009 0.000 0.975 477 Q CA 1.783 57.603 55.803 0.028 0.000 0.836 477 Q CB -0.197 28.591 28.738 0.083 0.000 0.896 477 Q HN 0.615 nan 8.270 nan 0.000 0.428 478 T N -2.904 111.633 114.554 -0.028 0.000 3.160 478 T HA 0.108 4.490 4.350 0.055 0.000 0.257 478 T C 1.324 176.026 174.700 0.003 0.000 1.147 478 T CA 0.365 62.464 62.100 -0.002 0.000 1.064 478 T CB -0.227 68.638 68.868 -0.004 0.000 0.949 478 T HN 0.429 nan 8.240 nan 0.000 0.526 479 G N 0.875 109.673 108.800 -0.002 0.000 2.449 479 G HA2 -0.228 3.765 3.960 0.055 0.000 0.304 479 G HA3 -0.228 3.765 3.960 0.055 0.000 0.304 479 G C 0.046 174.946 174.900 0.001 0.000 0.962 479 G CA 0.624 45.724 45.100 0.000 0.000 0.943 479 G HN 1.049 nan 8.290 nan 0.000 0.514 480 S N -2.212 113.486 115.700 -0.003 0.000 2.536 480 S HA 0.473 4.976 4.470 0.055 0.000 0.287 480 S C 0.928 175.531 174.600 0.005 0.000 1.101 480 S CA -0.058 58.142 58.200 -0.001 0.000 0.950 480 S CB 1.452 64.654 63.200 0.003 0.000 1.056 480 S HN 0.502 nan 8.310 nan 0.000 0.481 481 c N 3.495 122.094 118.600 -0.001 0.000 2.626 481 c HA 0.444 5.047 4.570 0.055 0.000 0.266 481 c C 1.702 175.712 174.090 -0.133 0.000 1.317 481 c CA 0.323 56.655 56.329 0.006 0.000 1.716 481 c CB -1.693 40.819 42.510 0.004 0.000 1.819 481 c HN 0.841 nan 8.230 nan 0.000 0.578 482 A N 0.870 123.618 122.820 -0.119 0.000 3.135 482 A HA 0.366 4.718 4.320 0.055 0.000 0.253 482 A C 1.048 178.544 177.584 -0.147 0.000 1.638 482 A CA -0.409 51.508 52.037 -0.199 0.000 1.295 482 A CB -1.043 17.901 19.000 -0.094 0.000 1.106 482 A HN 0.692 nan 8.150 nan 0.000 0.648 483 F N 0.480 120.445 119.950 0.025 0.000 2.307 483 F HA -0.192 4.368 4.527 0.055 0.000 0.301 483 F C 1.614 177.498 175.800 0.140 0.000 1.076 483 F CA 0.905 58.913 58.000 0.013 0.000 1.383 483 F CB -0.464 38.480 39.000 -0.094 0.000 1.055 483 F HN 0.469 nan 8.300 nan 0.000 0.526 484 D N 0.706 121.080 120.400 -0.043 0.000 2.392 484 D HA -0.179 4.494 4.640 0.055 0.000 0.228 484 D C 0.960 177.346 176.300 0.143 0.000 1.003 484 D CA 0.915 54.998 54.000 0.139 0.000 0.917 484 D CB -0.474 40.308 40.800 -0.030 0.000 0.890 484 D HN 0.626 nan 8.370 nan 0.000 0.532 485 E N -1.811 118.459 120.200 0.116 0.000 2.676 485 E HA 0.130 4.512 4.350 0.055 0.000 0.222 485 E C 0.481 177.135 176.600 0.090 0.000 0.968 485 E CA -0.418 56.032 56.400 0.084 0.000 1.090 485 E CB 0.236 29.950 29.700 0.024 0.000 1.066 485 E HN 0.087 nan 8.360 nan 0.000 0.496 486 F N 0.315 120.230 119.950 -0.058 0.000 2.147 486 F HA 0.173 4.729 4.527 0.048 0.000 0.291 486 F C 0.366 175.964 175.800 -0.336 0.000 1.093 486 F CA 0.720 58.572 58.000 -0.247 0.000 1.263 486 F CB 0.333 39.096 39.000 -0.394 0.000 1.036 486 F HN -0.190 nan 8.300 nan 0.000 0.481 487 F N 0.466 120.527 119.950 0.184 0.000 2.371 487 F HA 0.201 4.757 4.527 0.048 0.000 0.329 487 F C 1.848 177.668 175.800 0.034 0.000 1.107 487 F CA 0.085 58.126 58.000 0.069 0.000 1.137 487 F CB 0.800 39.940 39.000 0.232 0.000 1.214 487 F HN -0.064 nan 8.300 nan 0.000 0.536 488 S N 0.047 115.853 115.700 0.177 0.000 2.395 488 S HA 0.061 4.563 4.470 0.055 0.000 0.225 488 S C 0.233 174.917 174.600 0.140 0.000 1.027 488 S CA 0.477 58.737 58.200 0.100 0.000 0.965 488 S CB -0.123 63.104 63.200 0.045 0.000 0.812 488 S HN 0.726 nan 8.310 nan 0.000 0.482 489 Q N -0.414 119.494 119.800 0.181 0.000 2.391 489 Q HA 0.673 5.045 4.340 0.055 0.000 0.279 489 Q C -1.756 174.342 176.000 0.163 0.000 1.028 489 Q CA -0.443 55.449 55.803 0.149 0.000 0.836 489 Q CB 2.560 31.351 28.738 0.089 0.000 1.414 489 Q HN 0.260 nan 8.270 nan 0.000 0.397 490 S N 0.236 116.031 115.700 0.159 0.000 2.588 490 S HA 0.524 5.026 4.470 0.055 0.000 0.275 490 S C -1.600 173.090 174.600 0.151 0.000 1.130 490 S CA -0.576 57.727 58.200 0.171 0.000 0.855 490 S CB 1.848 65.209 63.200 0.269 0.000 1.116 490 S HN 0.697 nan 8.310 nan 0.000 0.472 491 c N 2.811 121.509 118.600 0.163 0.000 2.264 491 c HA 0.825 5.428 4.570 0.055 0.000 0.322 491 c C 0.097 174.345 174.090 0.262 0.000 1.210 491 c CA -0.291 56.145 56.329 0.179 0.000 1.539 491 c CB -1.311 41.286 42.510 0.145 0.000 2.167 491 c HN 0.864 nan 8.230 nan 0.000 0.463 492 A N 8.138 131.080 122.820 0.203 0.000 2.842 492 A HA 0.626 4.979 4.320 0.055 0.000 0.339 492 A C -2.749 174.867 177.584 0.054 0.000 1.177 492 A CA -1.124 50.997 52.037 0.140 0.000 0.797 492 A CB 0.137 19.154 19.000 0.029 0.000 1.094 492 A HN 0.708 nan 8.150 nan 0.000 0.474 493 P HA 0.267 nan 4.420 nan 0.000 0.264 493 P C 1.237 178.566 177.300 0.049 0.000 1.183 493 P CA 2.119 65.297 63.100 0.132 0.000 0.763 493 P CB 0.849 32.724 31.700 0.290 0.000 0.807 494 G N 1.044 109.854 108.800 0.016 0.000 2.254 494 G HA2 -0.129 3.864 3.960 0.055 0.000 0.225 494 G HA3 -0.129 3.864 3.960 0.055 0.000 0.225 494 G C 0.468 175.321 174.900 -0.079 0.000 1.003 494 G CA 0.074 45.155 45.100 -0.033 0.000 0.622 494 G HN 0.835 nan 8.290 nan 0.000 0.507 495 A N 0.086 122.852 122.820 -0.090 0.000 2.250 495 A HA 0.581 4.934 4.320 0.055 0.000 0.283 495 A C 0.328 177.910 177.584 -0.003 0.000 1.206 495 A CA 0.591 52.593 52.037 -0.060 0.000 0.840 495 A CB 0.127 19.097 19.000 -0.051 0.000 1.220 495 A HN 0.489 nan 8.150 nan 0.000 0.505 496 D N -0.192 120.219 120.400 0.018 0.000 2.434 496 D HA 0.165 4.838 4.640 0.055 0.000 0.252 496 D C -1.594 174.725 176.300 0.032 0.000 1.185 496 D CA -1.507 52.508 54.000 0.025 0.000 0.886 496 D CB 0.847 41.666 40.800 0.032 0.000 1.148 496 D HN 0.055 nan 8.370 nan 0.000 0.483 497 P HA -0.103 nan 4.420 nan 0.000 0.222 497 P C 0.688 178.011 177.300 0.037 0.000 1.147 497 P CA 1.133 64.253 63.100 0.033 0.000 0.790 497 P CB 0.238 31.952 31.700 0.024 0.000 0.780 498 K N -0.175 120.244 120.400 0.033 0.000 2.296 498 K HA 0.033 4.385 4.320 0.055 0.000 0.200 498 K C 1.338 177.963 176.600 0.042 0.000 1.048 498 K CA 0.356 56.664 56.287 0.034 0.000 0.966 498 K CB -0.188 32.328 32.500 0.027 0.000 0.754 498 K HN 0.239 nan 8.250 nan 0.000 0.466 499 S N 1.090 116.820 115.700 0.049 0.000 2.617 499 S HA 0.040 4.543 4.470 0.055 0.000 0.259 499 S C 1.246 175.892 174.600 0.078 0.000 1.301 499 S CA -0.699 57.539 58.200 0.062 0.000 0.984 499 S CB 1.150 64.394 63.200 0.073 0.000 0.954 499 S HN 0.313 nan 8.310 nan 0.000 0.572 500 R N 0.289 120.843 120.500 0.091 0.000 2.189 500 R HA 0.022 4.395 4.340 0.055 0.000 0.223 500 R C 1.667 178.055 176.300 0.147 0.000 1.092 500 R CA 1.121 57.286 56.100 0.110 0.000 0.989 500 R CB -1.013 29.353 30.300 0.110 0.000 0.876 500 R HN 0.722 nan 8.270 nan 0.000 0.457 501 L N 0.314 121.636 121.223 0.164 0.000 2.353 501 L HA -0.125 4.248 4.340 0.055 0.000 0.220 501 L C 1.574 178.528 176.870 0.141 0.000 1.133 501 L CA 0.722 55.673 54.840 0.186 0.000 0.798 501 L CB -0.084 42.096 42.059 0.201 0.000 0.922 501 L HN 0.326 nan 8.230 nan 0.000 0.445 502 c N -1.465 117.201 118.600 0.111 0.000 3.183 502 c HA 0.316 4.918 4.570 0.055 0.000 0.285 502 c C 2.678 176.826 174.090 0.097 0.000 1.313 502 c CA -0.146 56.242 56.329 0.098 0.000 1.711 502 c CB -0.363 42.191 42.510 0.073 0.000 2.135 502 c HN 0.533 nan 8.230 nan 0.000 0.651 503 A N 0.752 123.630 122.820 0.096 0.000 1.978 503 A HA -0.119 4.233 4.320 0.055 0.000 0.220 503 A C 1.704 179.338 177.584 0.083 0.000 1.170 503 A CA 1.682 53.768 52.037 0.082 0.000 0.636 503 A CB -0.293 18.753 19.000 0.077 0.000 0.810 503 A HN 0.453 nan 8.150 nan 0.000 0.448 504 L N -0.613 120.664 121.223 0.090 0.000 2.509 504 L HA 0.107 4.480 4.340 0.055 0.000 0.222 504 L C 0.795 177.762 176.870 0.161 0.000 1.123 504 L CA -0.038 54.849 54.840 0.077 0.000 0.856 504 L CB -0.881 41.185 42.059 0.012 0.000 0.985 504 L HN 0.341 nan 8.230 nan 0.000 0.456 505 c N -0.522 118.187 118.600 0.182 0.000 2.652 505 c HA 0.403 5.006 4.570 0.055 0.000 0.412 505 c C 1.858 176.058 174.090 0.184 0.000 1.294 505 c CA 0.019 56.496 56.329 0.246 0.000 2.127 505 c CB 0.602 43.212 42.510 0.168 0.000 2.691 505 c HN 0.553 nan 8.230 nan 0.000 0.615 506 A N 1.858 124.748 122.820 0.116 0.000 2.167 506 A HA 0.566 4.919 4.320 0.055 0.000 0.208 506 A C 1.183 178.745 177.584 -0.037 0.000 1.198 506 A CA 1.009 53.047 52.037 0.002 0.000 0.863 506 A CB -0.752 18.149 19.000 -0.165 0.000 0.904 506 A HN 2.076 nan 8.150 nan 0.000 0.484 507 G N 0.601 109.377 108.800 -0.039 0.000 2.693 507 G HA2 -0.061 3.932 3.960 0.055 0.000 0.226 507 G HA3 -0.061 3.932 3.960 0.055 0.000 0.226 507 G C -0.373 174.485 174.900 -0.070 0.000 1.354 507 G CA 0.091 45.167 45.100 -0.039 0.000 0.873 507 G HN 0.978 nan 8.290 nan 0.000 0.562 508 D N -0.986 119.385 120.400 -0.049 0.000 2.507 508 D HA 0.442 5.115 4.640 0.055 0.000 0.280 508 D C 1.131 177.406 176.300 -0.041 0.000 1.219 508 D CA 0.223 54.195 54.000 -0.047 0.000 1.085 508 D CB -0.055 40.726 40.800 -0.032 0.000 1.134 508 D HN 0.258 nan 8.370 nan 0.000 0.583 509 D N -0.809 119.574 120.400 -0.028 0.000 2.170 509 D HA -0.200 4.473 4.640 0.055 0.000 0.193 509 D C 1.444 177.736 176.300 -0.013 0.000 1.004 509 D CA 1.547 55.537 54.000 -0.017 0.000 0.860 509 D CB -0.034 40.763 40.800 -0.006 0.000 0.931 509 D HN 0.502 nan 8.370 nan 0.000 0.448 510 Q N -1.160 118.633 119.800 -0.012 0.000 2.280 510 Q HA 0.294 4.667 4.340 0.055 0.000 0.201 510 Q C 1.062 177.057 176.000 -0.008 0.000 0.890 510 Q CA 0.417 56.215 55.803 -0.008 0.000 0.947 510 Q CB 1.191 29.925 28.738 -0.006 0.000 1.081 510 Q HN 0.307 nan 8.270 nan 0.000 0.502 511 G N 1.287 110.078 108.800 -0.014 0.000 2.162 511 G HA2 -0.273 3.720 3.960 0.055 0.000 0.260 511 G HA3 -0.273 3.720 3.960 0.055 0.000 0.260 511 G C 0.104 174.999 174.900 -0.008 0.000 0.976 511 G CA 0.044 45.138 45.100 -0.010 0.000 0.655 511 G HN 0.255 nan 8.290 nan 0.000 0.533 512 L N -0.403 120.813 121.223 -0.012 0.000 2.439 512 L HA 0.577 4.950 4.340 0.055 0.000 0.259 512 L C 1.036 177.897 176.870 -0.015 0.000 1.129 512 L CA -0.143 54.691 54.840 -0.011 0.000 0.803 512 L CB 0.701 42.753 42.059 -0.011 0.000 1.161 512 L HN 0.087 nan 8.230 nan 0.000 0.462 513 D N 0.412 120.804 120.400 -0.013 0.000 2.947 513 D HA -0.170 4.503 4.640 0.055 0.000 0.224 513 D C 0.199 176.492 176.300 -0.011 0.000 1.132 513 D CA 0.824 54.813 54.000 -0.018 0.000 0.801 513 D CB -0.471 40.312 40.800 -0.029 0.000 1.097 513 D HN 0.469 nan 8.370 nan 0.000 0.431 514 K N 0.136 120.536 120.400 0.001 0.000 2.472 514 K HA 0.145 4.498 4.320 0.055 0.000 0.280 514 K C 0.858 177.474 176.600 0.027 0.000 1.028 514 K CA 0.733 57.030 56.287 0.017 0.000 1.045 514 K CB 0.221 32.735 32.500 0.025 0.000 0.902 514 K HN 0.486 nan 8.250 nan 0.000 0.478 515 c N 2.620 121.247 118.600 0.044 0.000 4.552 515 c HA -0.176 4.427 4.570 0.055 0.000 0.268 515 c C 0.471 174.582 174.090 0.035 0.000 1.288 515 c CA 0.338 56.703 56.329 0.059 0.000 1.776 515 c CB -2.624 39.920 42.510 0.057 0.000 1.415 515 c HN 0.684 nan 8.230 nan 0.000 0.729 516 V N -0.485 119.429 119.914 0.001 0.000 2.740 516 V HA 0.492 4.645 4.120 0.055 0.000 0.303 516 V C -1.337 174.716 176.094 -0.068 0.000 1.054 516 V CA -0.561 61.715 62.300 -0.041 0.000 1.106 516 V CB 0.691 32.467 31.823 -0.078 0.000 0.957 516 V HN 0.396 nan 8.190 nan 0.000 0.486 517 P HA 0.305 nan 4.420 nan 0.000 0.219 517 P C -1.071 175.883 177.300 -0.578 0.000 1.832 517 P CA 0.058 63.092 63.100 -0.110 0.000 1.014 517 P CB -0.437 31.318 31.700 0.092 0.000 1.939 518 N N -1.393 116.793 118.700 -0.858 0.000 2.853 518 N HA 0.162 4.935 4.740 0.055 0.000 0.258 518 N C 0.361 175.379 175.510 -0.819 0.000 1.444 518 N CA -0.831 51.653 53.050 -0.944 0.000 0.837 518 N CB 0.062 38.317 38.487 -0.388 0.000 1.489 518 N HN -0.181 nan 8.380 nan 0.000 0.529 519 S N -1.299 114.167 115.700 -0.390 0.000 2.660 519 S HA 0.037 4.540 4.470 0.055 0.000 0.223 519 S C 0.780 175.370 174.600 -0.016 0.000 0.963 519 S CA 0.082 58.269 58.200 -0.022 0.000 0.932 519 S CB -0.524 62.750 63.200 0.125 0.000 0.775 519 S HN 0.546 nan 8.310 nan 0.000 0.531 520 K N 0.898 121.250 120.400 -0.079 0.000 2.155 520 K HA 0.007 4.360 4.320 0.055 0.000 0.203 520 K C 0.770 177.343 176.600 -0.044 0.000 1.052 520 K CA 0.834 57.091 56.287 -0.050 0.000 0.948 520 K CB -0.107 32.357 32.500 -0.060 0.000 0.728 520 K HN 0.477 nan 8.250 nan 0.000 0.448 521 E N 2.394 122.570 120.200 -0.041 0.000 2.351 521 E HA -0.073 4.310 4.350 0.055 0.000 0.266 521 E C 0.692 177.277 176.600 -0.025 0.000 1.031 521 E CA 0.330 56.723 56.400 -0.011 0.000 0.911 521 E CB 0.979 30.712 29.700 0.054 0.000 0.986 521 E HN -0.022 nan 8.360 nan 0.000 0.446 522 K N 3.662 123.957 120.400 -0.175 0.000 2.103 522 K HA -0.192 4.161 4.320 0.055 0.000 0.207 522 K C 0.124 176.521 176.600 -0.339 0.000 1.048 522 K CA 1.289 57.373 56.287 -0.340 0.000 0.930 522 K CB -0.054 32.064 32.500 -0.637 0.000 0.716 522 K HN 0.625 nan 8.250 nan 0.000 0.444 523 Y N -0.662 119.652 120.300 0.023 0.000 2.683 523 Y HA 0.124 4.708 4.550 0.057 0.000 0.297 523 Y C -0.219 175.729 175.900 0.079 0.000 1.147 523 Y CA -1.067 57.036 58.100 0.005 0.000 1.274 523 Y CB -0.684 37.766 38.460 -0.016 0.000 1.143 523 Y HN 0.028 nan 8.280 nan 0.000 0.527 524 Y N 1.214 121.575 120.300 0.102 0.000 2.336 524 Y HA 0.498 5.083 4.550 0.058 0.000 0.331 524 Y C 0.921 176.879 175.900 0.097 0.000 1.211 524 Y CA 0.567 58.722 58.100 0.092 0.000 1.346 524 Y CB 0.341 38.836 38.460 0.058 0.000 1.271 524 Y HN 0.418 nan 8.280 nan 0.000 0.538 525 G N 3.710 111.970 108.800 -0.901 0.000 2.796 525 G HA2 -0.329 3.664 3.960 0.055 0.000 0.571 525 G HA3 -0.329 3.664 3.960 0.055 0.000 0.571 525 G C -0.205 174.550 174.900 -0.241 0.000 1.370 525 G CA -0.030 44.599 45.100 -0.785 0.000 0.856 525 G HN 0.758 nan 8.290 nan 0.000 0.538 526 Y N 0.324 120.580 120.300 -0.073 0.000 2.081 526 Y HA -0.157 4.425 4.550 0.053 0.000 0.280 526 Y C 3.467 179.414 175.900 0.078 0.000 1.163 526 Y CA 2.770 60.877 58.100 0.012 0.000 1.135 526 Y CB -1.037 37.418 38.460 -0.009 0.000 0.970 526 Y HN 0.623 nan 8.280 nan 0.000 0.498 527 T N -0.763 113.955 114.554 0.273 0.000 2.777 527 T HA -0.122 4.261 4.350 0.055 0.000 0.266 527 T C 2.247 177.057 174.700 0.183 0.000 1.040 527 T CA 1.350 63.631 62.100 0.301 0.000 1.141 527 T CB -0.946 68.121 68.868 0.332 0.000 0.868 527 T HN 0.576 nan 8.240 nan 0.000 0.444 528 G N 1.109 109.980 108.800 0.119 0.000 2.402 528 G HA2 -0.023 3.970 3.960 0.055 0.000 0.216 528 G HA3 -0.023 3.970 3.960 0.055 0.000 0.216 528 G C 1.834 176.805 174.900 0.118 0.000 1.162 528 G CA 0.840 45.999 45.100 0.098 0.000 0.777 528 G HN 0.566 nan 8.290 nan 0.000 0.539 529 A N 0.245 123.123 122.820 0.098 0.000 1.933 529 A HA 0.081 4.434 4.320 0.055 0.000 0.218 529 A C 2.162 179.773 177.584 0.046 0.000 1.175 529 A CA 1.497 53.567 52.037 0.055 0.000 0.628 529 A CB -0.528 18.520 19.000 0.079 0.000 0.814 529 A HN 0.362 nan 8.150 nan 0.000 0.444 530 F N 0.519 120.449 119.950 -0.033 0.000 2.186 530 F HA -0.084 4.471 4.527 0.046 0.000 0.299 530 F C 2.282 178.008 175.800 -0.123 0.000 1.090 530 F CA 1.607 59.581 58.000 -0.045 0.000 1.307 530 F CB -0.269 38.753 39.000 0.037 0.000 1.019 530 F HN 0.213 nan 8.300 nan 0.000 0.489 531 R N -0.537 119.733 120.500 -0.383 0.000 2.081 531 R HA -0.221 4.152 4.340 0.055 0.000 0.235 531 R C 2.635 178.679 176.300 -0.426 0.000 1.131 531 R CA 1.671 57.309 56.100 -0.770 0.000 0.960 531 R CB -1.215 28.437 30.300 -1.081 0.000 0.856 531 R HN 0.516 nan 8.270 nan 0.000 0.436 532 c N 0.654 119.006 118.600 -0.413 0.000 2.403 532 c HA -0.133 4.470 4.570 0.055 0.000 0.277 532 c C 2.538 176.357 174.090 -0.451 0.000 1.248 532 c CA 1.130 56.995 56.329 -0.774 0.000 1.762 532 c CB -1.075 40.996 42.510 -0.732 0.000 2.014 532 c HN 0.656 nan 8.230 nan 0.000 0.486 533 L N 1.753 122.772 121.223 -0.339 0.000 2.068 533 L HA 0.231 4.603 4.340 0.055 0.000 0.204 533 L C 2.663 179.416 176.870 -0.196 0.000 1.076 533 L CA 2.342 57.038 54.840 -0.241 0.000 0.753 533 L CB -0.939 41.015 42.059 -0.174 0.000 0.910 533 L HN 0.281 nan 8.230 nan 0.000 0.439 534 A N -0.595 122.053 122.820 -0.287 0.000 1.940 534 A HA -0.213 4.140 4.320 0.055 0.000 0.219 534 A C 2.053 179.623 177.584 -0.024 0.000 1.176 534 A CA 1.910 53.891 52.037 -0.093 0.000 0.631 534 A CB -0.642 18.339 19.000 -0.031 0.000 0.814 534 A HN 0.657 nan 8.150 nan 0.000 0.446 535 E N -0.465 119.694 120.200 -0.069 0.000 2.476 535 E HA 0.023 4.406 4.350 0.055 0.000 0.191 535 E C -0.544 176.021 176.600 -0.058 0.000 1.064 535 E CA 0.185 56.571 56.400 -0.024 0.000 0.866 535 E CB 0.047 29.748 29.700 0.002 0.000 0.952 535 E HN 0.455 nan 8.360 nan 0.000 0.492 536 D N -0.376 119.969 120.400 -0.093 0.000 2.945 536 D HA -0.167 4.505 4.640 0.055 0.000 0.225 536 D C 1.071 177.310 176.300 -0.102 0.000 1.158 536 D CA 0.497 54.443 54.000 -0.090 0.000 0.805 536 D CB -1.366 39.399 40.800 -0.059 0.000 1.098 536 D HN 0.143 nan 8.370 nan 0.000 0.426 537 V N -0.485 119.332 119.914 -0.161 0.000 2.323 537 V HA -0.012 4.141 4.120 0.055 0.000 0.244 537 V C 1.856 177.854 176.094 -0.160 0.000 1.041 537 V CA 2.057 64.252 62.300 -0.176 0.000 1.025 537 V CB -0.138 31.491 31.823 -0.323 0.000 0.656 537 V HN 0.369 nan 8.190 nan 0.000 0.451 538 G N -1.111 107.570 108.800 -0.198 0.000 2.509 538 G HA2 0.373 4.365 3.960 0.055 0.000 0.328 538 G HA3 0.373 4.365 3.960 0.055 0.000 0.328 538 G C -0.192 174.634 174.900 -0.123 0.000 1.194 538 G CA -0.189 44.818 45.100 -0.155 0.000 0.967 538 G HN 0.182 nan 8.290 nan 0.000 0.488 539 D N -1.306 119.037 120.400 -0.096 0.000 2.305 539 D HA 0.040 4.713 4.640 0.055 0.000 0.206 539 D C 0.369 176.611 176.300 -0.097 0.000 0.974 539 D CA 0.751 54.708 54.000 -0.071 0.000 0.871 539 D CB 1.286 42.070 40.800 -0.028 0.000 0.947 539 D HN 0.100 nan 8.370 nan 0.000 0.516 540 V N 0.116 119.920 119.914 -0.183 0.000 2.851 540 V HA 0.641 4.793 4.120 0.055 0.000 0.307 540 V C -1.733 174.080 176.094 -0.468 0.000 1.129 540 V CA -0.753 61.362 62.300 -0.308 0.000 0.932 540 V CB 1.964 33.569 31.823 -0.363 0.000 1.024 540 V HN 0.047 nan 8.190 nan 0.000 0.426 541 A N 5.718 128.286 122.820 -0.420 0.000 2.342 541 A HA 0.905 5.258 4.320 0.055 0.000 0.323 541 A C -1.362 175.968 177.584 -0.424 0.000 1.125 541 A CA -0.383 51.450 52.037 -0.340 0.000 0.785 541 A CB 1.081 20.051 19.000 -0.051 0.000 1.221 541 A HN 0.757 nan 8.150 nan 0.000 0.463 542 F N 2.656 122.591 119.950 -0.026 0.000 2.311 542 F HA 0.475 5.034 4.527 0.053 0.000 0.371 542 F C 0.675 176.555 175.800 0.134 0.000 1.083 542 F CA -0.324 57.711 58.000 0.059 0.000 1.113 542 F CB 1.372 40.383 39.000 0.019 0.000 1.349 542 F HN 0.545 nan 8.300 nan 0.000 0.470 543 V N 0.158 120.255 119.914 0.306 0.000 3.528 543 V HA 0.717 4.870 4.120 0.055 0.000 0.301 543 V C -0.741 175.536 176.094 0.306 0.000 1.332 543 V CA -1.196 61.310 62.300 0.343 0.000 1.004 543 V CB 1.820 33.792 31.823 0.249 0.000 1.222 543 V HN 0.471 nan 8.190 nan 0.000 0.478 544 K N -0.677 119.823 120.400 0.165 0.000 2.350 544 K HA 0.517 4.870 4.320 0.055 0.000 0.241 544 K C 0.568 177.159 176.600 -0.015 0.000 0.994 544 K CA -0.119 56.225 56.287 0.095 0.000 0.839 544 K CB 1.621 34.095 32.500 -0.042 0.000 1.244 544 K HN 0.603 nan 8.250 nan 0.000 0.443 545 N N 0.948 119.660 118.700 0.021 0.000 2.091 545 N HA -0.256 4.517 4.740 0.055 0.000 0.193 545 N C 0.469 175.998 175.510 0.031 0.000 1.021 545 N CA 2.494 55.571 53.050 0.044 0.000 0.862 545 N CB -0.197 38.309 38.487 0.031 0.000 1.018 545 N HN 0.725 nan 8.380 nan 0.000 0.429 546 D N -1.513 118.815 120.400 -0.120 0.000 2.178 546 D HA -0.094 4.579 4.640 0.055 0.000 0.201 546 D C 1.683 177.912 176.300 -0.118 0.000 0.980 546 D CA 1.580 55.490 54.000 -0.149 0.000 0.842 546 D CB -0.328 40.310 40.800 -0.271 0.000 0.948 546 D HN 0.315 nan 8.370 nan 0.000 0.472 547 T N 0.137 114.554 114.554 -0.228 0.000 2.684 547 T HA -0.144 4.239 4.350 0.055 0.000 0.267 547 T C 2.214 176.603 174.700 -0.519 0.000 1.036 547 T CA 0.843 62.765 62.100 -0.296 0.000 1.148 547 T CB -0.474 68.248 68.868 -0.242 0.000 0.863 547 T HN 0.010 nan 8.240 nan 0.000 0.436 548 V N -0.001 119.552 119.914 -0.602 0.000 2.332 548 V HA -0.188 3.965 4.120 0.055 0.000 0.248 548 V C 2.199 177.982 176.094 -0.518 0.000 1.055 548 V CA 1.501 63.275 62.300 -0.877 0.000 1.038 548 V CB -0.882 30.582 31.823 -0.598 0.000 0.651 548 V HN 0.576 nan 8.190 nan 0.000 0.450 549 W N 0.469 121.586 121.300 -0.304 0.000 2.381 549 W HA -0.066 4.618 4.660 0.040 0.000 0.301 549 W C 2.485 178.905 176.519 -0.165 0.000 1.205 549 W CA 1.146 58.381 57.345 -0.184 0.000 1.285 549 W CB -0.591 28.786 29.460 -0.139 0.000 1.133 549 W HN 0.249 nan 8.180 nan 0.000 0.521 550 E N -0.369 119.848 120.200 0.030 0.000 2.274 550 E HA -0.092 4.291 4.350 0.055 0.000 0.194 550 E C 0.980 177.556 176.600 -0.040 0.000 0.996 550 E CA 0.750 57.145 56.400 -0.009 0.000 0.840 550 E CB -0.246 29.433 29.700 -0.035 0.000 0.772 550 E HN 0.306 nan 8.360 nan 0.000 0.491 551 N N 0.877 119.526 118.700 -0.085 0.000 2.275 551 N HA 0.032 4.805 4.740 0.055 0.000 0.236 551 N C -0.393 175.111 175.510 -0.009 0.000 1.154 551 N CA 0.266 53.293 53.050 -0.038 0.000 0.866 551 N CB 1.220 39.802 38.487 0.159 0.000 1.093 551 N HN 0.075 nan 8.380 nan 0.000 0.515 552 T N -3.045 111.479 114.554 -0.049 0.000 2.883 552 T HA 0.359 4.741 4.350 0.055 0.000 0.296 552 T C 0.154 174.833 174.700 -0.035 0.000 1.117 552 T CA -0.564 61.528 62.100 -0.015 0.000 1.006 552 T CB 1.742 70.582 68.868 -0.046 0.000 1.191 552 T HN -0.041 nan 8.240 nan 0.000 0.508 553 N N 0.046 118.737 118.700 -0.015 0.000 2.708 553 N HA -0.144 4.629 4.740 0.055 0.000 0.249 553 N C 1.055 176.555 175.510 -0.017 0.000 1.097 553 N CA 2.151 55.189 53.050 -0.019 0.000 0.710 553 N CB -1.419 37.047 38.487 -0.035 0.000 1.032 553 N HN 1.688 nan 8.380 nan 0.000 0.551 554 G N -1.602 107.182 108.800 -0.028 0.000 2.195 554 G HA2 -0.325 3.668 3.960 0.055 0.000 0.246 554 G HA3 -0.325 3.668 3.960 0.055 0.000 0.246 554 G C 0.719 175.596 174.900 -0.038 0.000 0.984 554 G CA 0.368 45.448 45.100 -0.033 0.000 0.633 554 G HN 0.418 nan 8.290 nan 0.000 0.525 555 E N 0.502 120.682 120.200 -0.034 0.000 2.274 555 E HA -0.019 4.364 4.350 0.055 0.000 0.194 555 E C 2.351 178.921 176.600 -0.050 0.000 0.996 555 E CA 1.212 57.595 56.400 -0.027 0.000 0.840 555 E CB 0.012 29.709 29.700 -0.005 0.000 0.772 555 E HN 0.545 nan 8.360 nan 0.000 0.491 556 S N -0.295 115.350 115.700 -0.091 0.000 2.310 556 S HA -0.087 4.416 4.470 0.055 0.000 0.205 556 S C 1.430 175.959 174.600 -0.117 0.000 1.020 556 S CA 2.842 60.966 58.200 -0.127 0.000 0.939 556 S CB -0.026 63.022 63.200 -0.254 0.000 0.919 556 S HN 0.375 nan 8.310 nan 0.000 0.501 557 T N -1.527 112.941 114.554 -0.143 0.000 6.475 557 T HA -0.162 4.221 4.350 0.055 0.000 0.281 557 T C 0.309 174.929 174.700 -0.133 0.000 2.171 557 T CA 1.044 63.078 62.100 -0.110 0.000 3.662 557 T CB -2.755 66.078 68.868 -0.060 0.000 1.033 557 T HN 1.404 nan 8.240 nan 0.000 0.917 558 A N 2.558 125.252 122.820 -0.211 0.000 2.565 558 A HA 0.460 4.813 4.320 0.055 0.000 0.237 558 A C 1.431 178.844 177.584 -0.285 0.000 1.053 558 A CA 0.794 52.681 52.037 -0.250 0.000 0.755 558 A CB -0.129 18.607 19.000 -0.440 0.000 0.980 558 A HN 0.816 nan 8.150 nan 0.000 0.506 559 D N 1.882 122.222 120.400 -0.099 0.000 2.149 559 D HA -0.286 4.386 4.640 0.055 0.000 0.194 559 D C 1.569 177.882 176.300 0.021 0.000 1.001 559 D CA 2.008 56.002 54.000 -0.010 0.000 0.849 559 D CB -0.495 40.350 40.800 0.074 0.000 0.939 559 D HN 0.861 nan 8.370 nan 0.000 0.449 560 W N 0.470 121.800 121.300 0.051 0.000 2.519 560 W HA 0.340 5.029 4.660 0.050 0.000 0.266 560 W C 1.434 177.990 176.519 0.062 0.000 1.253 560 W CA 0.676 58.053 57.345 0.054 0.000 1.274 560 W CB -0.437 29.062 29.460 0.065 0.000 1.114 560 W HN 0.161 nan 8.180 nan 0.000 0.596 561 A N 0.657 123.076 122.820 -0.668 0.000 2.167 561 A HA 0.086 4.438 4.320 0.055 0.000 0.208 561 A C 2.013 179.423 177.584 -0.291 0.000 1.198 561 A CA 0.100 51.722 52.037 -0.691 0.000 0.863 561 A CB -0.329 17.797 19.000 -1.457 0.000 0.904 561 A HN 0.074 nan 8.150 nan 0.000 0.484 562 K N 0.434 120.698 120.400 -0.227 0.000 2.108 562 K HA -0.241 4.112 4.320 0.055 0.000 0.219 562 K C 0.554 177.123 176.600 -0.053 0.000 1.054 562 K CA 1.989 58.211 56.287 -0.109 0.000 0.945 562 K CB -0.148 32.310 32.500 -0.070 0.000 0.728 562 K HN 0.410 nan 8.250 nan 0.000 0.462 563 N N 0.393 119.079 118.700 -0.022 0.000 2.235 563 N HA 0.097 4.870 4.740 0.055 0.000 0.209 563 N C -0.385 175.148 175.510 0.039 0.000 1.122 563 N CA 0.137 53.191 53.050 0.007 0.000 0.845 563 N CB 0.327 38.822 38.487 0.014 0.000 1.004 563 N HN 0.107 nan 8.380 nan 0.000 0.499 564 L N 0.853 122.114 121.223 0.064 0.000 2.349 564 L HA 0.275 4.647 4.340 0.055 0.000 0.275 564 L C 0.714 177.675 176.870 0.152 0.000 1.115 564 L CA -0.144 54.797 54.840 0.167 0.000 0.820 564 L CB 0.774 43.005 42.059 0.287 0.000 1.135 564 L HN -0.272 nan 8.230 nan 0.000 0.445 565 K N 3.049 123.556 120.400 0.179 0.000 2.292 565 K HA 0.312 4.665 4.320 0.055 0.000 0.257 565 K C 0.645 177.363 176.600 0.197 0.000 0.940 565 K CA -0.546 55.806 56.287 0.108 0.000 0.811 565 K CB 1.825 34.346 32.500 0.035 0.000 1.120 565 K HN 0.482 nan 8.250 nan 0.000 0.428 566 R N 1.213 121.760 120.500 0.079 0.000 2.113 566 R HA -0.154 4.219 4.340 0.055 0.000 0.244 566 R C 1.171 177.527 176.300 0.093 0.000 1.142 566 R CA 1.634 57.749 56.100 0.026 0.000 0.953 566 R CB 0.131 30.276 30.300 -0.259 0.000 0.860 566 R HN 0.582 nan 8.270 nan 0.000 0.438 567 E N 0.505 120.713 120.200 0.013 0.000 2.455 567 E HA -0.157 4.225 4.350 0.055 0.000 0.202 567 E C 0.484 177.071 176.600 -0.021 0.000 1.045 567 E CA 0.896 57.296 56.400 -0.001 0.000 0.872 567 E CB -0.080 29.609 29.700 -0.018 0.000 0.792 567 E HN 0.294 nan 8.360 nan 0.000 0.542 568 D N -1.041 119.330 120.400 -0.048 0.000 2.340 568 D HA 0.034 4.707 4.640 0.055 0.000 0.220 568 D C -0.254 175.705 176.300 -0.569 0.000 1.039 568 D CA 0.264 54.078 54.000 -0.310 0.000 0.866 568 D CB 0.034 40.584 40.800 -0.417 0.000 0.913 568 D HN 0.040 nan 8.370 nan 0.000 0.523 569 F N 0.143 120.098 119.950 0.009 0.000 2.561 569 F HA 0.506 5.055 4.527 0.038 0.000 0.321 569 F C 0.688 176.498 175.800 0.017 0.000 1.065 569 F CA -1.030 56.989 58.000 0.032 0.000 0.934 569 F CB 1.609 40.663 39.000 0.090 0.000 1.215 569 F HN -0.534 nan 8.300 nan 0.000 0.471 570 R N 1.883 122.511 120.500 0.213 0.000 2.686 570 R HA 0.585 4.958 4.340 0.055 0.000 0.286 570 R C -1.286 175.106 176.300 0.152 0.000 0.969 570 R CA -0.964 55.221 56.100 0.142 0.000 0.898 570 R CB 2.227 32.580 30.300 0.088 0.000 1.183 570 R HN 0.626 nan 8.270 nan 0.000 0.456 571 L N 3.123 124.422 121.223 0.127 0.000 2.350 571 L HA 0.447 4.820 4.340 0.055 0.000 0.275 571 L C 0.240 177.183 176.870 0.121 0.000 1.099 571 L CA -0.576 54.339 54.840 0.124 0.000 0.808 571 L CB 0.453 42.581 42.059 0.115 0.000 1.149 571 L HN 0.250 nan 8.230 nan 0.000 0.442 572 L N 2.467 123.780 121.223 0.150 0.000 2.264 572 L HA 0.368 4.741 4.340 0.055 0.000 0.289 572 L C -0.438 176.519 176.870 0.145 0.000 1.044 572 L CA -0.489 54.464 54.840 0.188 0.000 0.807 572 L CB 1.103 43.341 42.059 0.300 0.000 1.192 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 c N 3.069 121.720 118.600 0.085 0.000 2.364 573 c HA 0.276 4.879 4.570 0.055 0.000 0.356 573 c C 2.023 176.059 174.090 -0.089 0.000 1.201 573 c CA -0.791 55.522 56.329 -0.027 0.000 2.227 573 c CB 1.169 43.659 42.510 -0.033 0.000 2.387 573 c HN 0.828 nan 8.230 nan 0.000 0.546 574 L N 1.441 122.509 121.223 -0.258 0.000 2.265 574 L HA -0.128 4.245 4.340 0.055 0.000 0.215 574 L C 1.859 178.633 176.870 -0.160 0.000 1.117 574 L CA 1.435 56.040 54.840 -0.391 0.000 0.782 574 L CB -0.482 41.323 42.059 -0.423 0.000 0.914 574 L HN 0.820 nan 8.230 nan 0.000 0.441 575 D N -0.672 119.682 120.400 -0.077 0.000 2.336 575 D HA 0.038 4.710 4.640 0.055 0.000 0.229 575 D C 1.431 177.758 176.300 0.045 0.000 1.061 575 D CA 0.751 54.743 54.000 -0.014 0.000 0.875 575 D CB 0.113 40.900 40.800 -0.021 0.000 0.904 575 D HN 0.258 nan 8.370 nan 0.000 0.525 576 G N -0.414 108.444 108.800 0.098 0.000 2.194 576 G HA2 -0.267 3.726 3.960 0.055 0.000 0.236 576 G HA3 -0.267 3.726 3.960 0.055 0.000 0.236 576 G C 0.567 175.532 174.900 0.108 0.000 0.987 576 G CA 0.434 45.617 45.100 0.138 0.000 0.635 576 G HN 0.757 nan 8.290 nan 0.000 0.520 577 T N -1.848 112.752 114.554 0.077 0.000 2.852 577 T HA 0.783 5.166 4.350 0.055 0.000 0.281 577 T C 0.070 174.815 174.700 0.075 0.000 0.993 577 T CA -0.482 61.656 62.100 0.062 0.000 0.933 577 T CB 1.937 70.827 68.868 0.036 0.000 1.187 577 T HN 0.431 nan 8.240 nan 0.000 0.559 578 R N 0.041 120.579 120.500 0.062 0.000 2.538 578 R HA 0.588 4.961 4.340 0.055 0.000 0.292 578 R C -1.021 175.313 176.300 0.055 0.000 1.008 578 R CA -0.702 55.438 56.100 0.068 0.000 0.896 578 R CB 2.100 32.438 30.300 0.063 0.000 1.187 578 R HN 0.572 nan 8.270 nan 0.000 0.440 579 K N 2.479 122.917 120.400 0.062 0.000 2.385 579 K HA 0.501 4.854 4.320 0.055 0.000 0.248 579 K C -2.584 174.056 176.600 0.068 0.000 0.955 579 K CA -2.257 54.064 56.287 0.058 0.000 0.816 579 K CB 2.093 34.625 32.500 0.053 0.000 1.250 579 K HN 0.216 nan 8.250 nan 0.000 0.434 580 P HA -0.110 nan 4.420 nan 0.000 0.270 580 P C 0.654 178.003 177.300 0.081 0.000 1.227 580 P CA -0.246 62.890 63.100 0.060 0.000 0.788 580 P CB 0.405 32.134 31.700 0.048 0.000 0.926 581 V N -1.558 118.392 119.914 0.059 0.000 3.573 581 V HA -0.070 4.082 4.120 0.055 0.000 0.270 581 V C 1.453 177.680 176.094 0.222 0.000 1.221 581 V CA 1.769 64.119 62.300 0.083 0.000 1.163 581 V CB -1.904 29.887 31.823 -0.053 0.000 0.847 581 V HN 0.620 nan 8.190 nan 0.000 0.468 582 T N -2.830 111.846 114.554 0.204 0.000 3.118 582 T HA 0.075 4.458 4.350 0.055 0.000 0.260 582 T C 1.146 175.978 174.700 0.219 0.000 1.139 582 T CA 0.917 63.215 62.100 0.330 0.000 1.085 582 T CB -0.213 68.787 68.868 0.221 0.000 0.934 582 T HN 0.442 nan 8.240 nan 0.000 0.518 583 E N 0.520 120.816 120.200 0.161 0.000 2.437 583 E HA 0.581 4.964 4.350 0.055 0.000 0.195 583 E C 1.649 178.318 176.600 0.114 0.000 1.029 583 E CA -0.102 56.364 56.400 0.110 0.000 0.948 583 E CB -0.156 29.590 29.700 0.078 0.000 1.082 583 E HN 0.575 nan 8.360 nan 0.000 0.456 584 A N 0.380 123.290 122.820 0.151 0.000 1.933 584 A HA -0.217 4.136 4.320 0.055 0.000 0.218 584 A C 1.900 179.619 177.584 0.225 0.000 1.175 584 A CA 1.022 53.160 52.037 0.169 0.000 0.628 584 A CB -0.231 18.870 19.000 0.168 0.000 0.814 584 A HN 0.223 nan 8.150 nan 0.000 0.444 585 Q N -0.086 119.803 119.800 0.149 0.000 2.344 585 Q HA -0.203 4.170 4.340 0.055 0.000 0.212 585 Q C 1.873 177.985 176.000 0.186 0.000 0.991 585 Q CA 1.907 57.806 55.803 0.159 0.000 0.897 585 Q CB -0.234 28.545 28.738 0.069 0.000 0.915 585 Q HN 0.857 nan 8.270 nan 0.000 0.438 586 S N -2.707 113.041 115.700 0.079 0.000 2.733 586 S HA 0.106 4.609 4.470 0.055 0.000 0.247 586 S C 0.455 174.967 174.600 -0.148 0.000 1.043 586 S CA -0.518 57.656 58.200 -0.044 0.000 1.066 586 S CB 0.588 63.780 63.200 -0.014 0.000 1.045 586 S HN 0.280 nan 8.310 nan 0.000 0.586 587 c N 4.672 123.205 118.600 -0.111 0.000 3.495 587 c HA 0.564 5.167 4.570 0.055 0.000 0.201 587 c C -0.343 173.713 174.090 -0.057 0.000 1.408 587 c CA -0.496 55.765 56.329 -0.113 0.000 1.367 587 c CB -1.273 41.232 42.510 -0.009 0.000 1.845 587 c HN 0.717 nan 8.230 nan 0.000 0.500 588 H N 0.757 119.814 119.070 -0.021 0.000 2.855 588 H HA 0.476 5.071 4.556 0.065 0.000 0.363 588 H C 0.135 175.420 175.328 -0.072 0.000 1.185 588 H CA -0.884 55.152 56.048 -0.021 0.000 1.174 588 H CB 0.939 30.692 29.762 -0.016 0.000 1.857 588 H HN 0.298 nan 8.280 nan 0.000 0.565 589 L N -0.123 121.162 121.223 0.103 0.000 2.249 589 L HA 0.367 4.740 4.340 0.055 0.000 0.207 589 L C 0.935 177.824 176.870 0.033 0.000 1.090 589 L CA 0.952 55.772 54.840 -0.033 0.000 0.802 589 L CB -0.017 42.017 42.059 -0.043 0.000 0.947 589 L HN 0.778 nan 8.230 nan 0.000 0.453 590 A N -0.509 122.377 122.820 0.111 0.000 2.515 590 A HA 0.495 4.848 4.320 0.055 0.000 0.292 590 A C -1.526 175.972 177.584 -0.144 0.000 1.065 590 A CA -0.321 51.730 52.037 0.023 0.000 0.641 590 A CB 1.135 20.094 19.000 -0.068 0.000 1.306 590 A HN -0.167 nan 8.150 nan 0.000 0.441 591 V N 0.075 119.849 119.914 -0.234 0.000 2.398 591 V HA 0.835 4.988 4.120 0.055 0.000 0.286 591 V C 0.241 176.092 176.094 -0.405 0.000 1.026 591 V CA 0.229 62.325 62.300 -0.341 0.000 0.868 591 V CB 0.673 32.310 31.823 -0.309 0.000 0.982 591 V HN 2.211 nan 8.190 nan 0.000 0.443 592 A N 8.107 130.566 122.820 -0.602 0.000 2.303 592 A HA 0.904 5.257 4.320 0.055 0.000 0.317 592 A C -2.516 174.669 177.584 -0.665 0.000 1.149 592 A CA -1.903 49.646 52.037 -0.813 0.000 0.822 592 A CB 0.740 19.019 19.000 -1.203 0.000 1.131 592 A HN 0.834 nan 8.150 nan 0.000 0.493 593 P HA 0.104 nan 4.420 nan 0.000 0.276 593 P C -0.662 176.672 177.300 0.057 0.000 1.230 593 P CA -0.430 62.532 63.100 -0.231 0.000 0.776 593 P CB 0.466 32.032 31.700 -0.223 0.000 0.888 594 N N 1.441 120.273 118.700 0.221 0.000 2.395 594 N HA -0.024 4.749 4.740 0.055 0.000 0.246 594 N C 0.478 176.364 175.510 0.626 0.000 1.246 594 N CA 0.298 53.640 53.050 0.486 0.000 0.879 594 N CB -0.367 38.323 38.487 0.338 0.000 1.098 594 N HN 0.435 nan 8.380 nan 0.000 0.444 595 H N 0.013 119.328 119.070 0.409 0.000 3.038 595 H HA 0.252 4.841 4.556 0.054 0.000 0.338 595 H C -0.116 175.378 175.328 0.278 0.000 1.041 595 H CA -0.068 56.179 56.048 0.332 0.000 1.394 595 H CB 0.491 30.421 29.762 0.280 0.000 1.357 595 H HN 0.524 nan 8.280 nan 0.000 0.600 596 A N 2.883 125.887 122.820 0.307 0.000 2.539 596 A HA 0.403 4.756 4.320 0.055 0.000 0.296 596 A C -0.643 177.046 177.584 0.175 0.000 1.073 596 A CA -0.753 51.378 52.037 0.157 0.000 0.700 596 A CB 1.324 20.222 19.000 -0.170 0.000 1.296 596 A HN 0.451 nan 8.150 nan 0.000 0.405 597 V N 1.940 121.983 119.914 0.214 0.000 2.521 597 V HA 0.380 4.533 4.120 0.055 0.000 0.286 597 V C 0.506 176.652 176.094 0.085 0.000 1.034 597 V CA 0.111 62.545 62.300 0.223 0.000 1.045 597 V CB 0.652 32.699 31.823 0.374 0.000 0.974 597 V HN 1.033 nan 8.190 nan 0.000 0.480 598 V N 2.846 122.773 119.914 0.021 0.000 2.769 598 V HA 1.047 5.200 4.120 0.055 0.000 0.312 598 V C -0.127 175.940 176.094 -0.045 0.000 1.058 598 V CA -0.182 62.110 62.300 -0.012 0.000 0.952 598 V CB 1.856 33.667 31.823 -0.019 0.000 1.019 598 V HN 0.996 nan 8.190 nan 0.000 0.445 599 S N 2.803 118.491 115.700 -0.021 0.000 2.705 599 S HA 0.650 5.152 4.470 0.055 0.000 0.280 599 S C -0.642 173.950 174.600 -0.013 0.000 1.174 599 S CA -1.147 57.038 58.200 -0.025 0.000 0.823 599 S CB 1.751 64.959 63.200 0.012 0.000 1.162 599 S HN 1.004 nan 8.310 nan 0.000 0.487 600 R N 0.814 121.308 120.500 -0.011 0.000 2.438 600 R HA 0.331 4.704 4.340 0.055 0.000 0.287 600 R C 1.692 178.002 176.300 0.016 0.000 1.077 600 R CA 0.504 56.601 56.100 -0.005 0.000 1.034 600 R CB 0.653 30.947 30.300 -0.010 0.000 0.993 600 R HN 0.898 nan 8.270 nan 0.000 0.459 601 S N 2.249 117.960 115.700 0.019 0.000 2.380 601 S HA -0.238 4.265 4.470 0.055 0.000 0.229 601 S C 1.253 175.871 174.600 0.032 0.000 1.043 601 S CA 1.723 59.941 58.200 0.030 0.000 1.038 601 S CB -0.311 62.908 63.200 0.031 0.000 0.872 601 S HN 0.853 nan 8.310 nan 0.000 0.456 602 D N 0.994 121.410 120.400 0.027 0.000 2.378 602 D HA -0.123 4.550 4.640 0.055 0.000 0.222 602 D C 1.525 177.850 176.300 0.043 0.000 0.980 602 D CA 0.504 54.522 54.000 0.030 0.000 0.907 602 D CB -0.222 40.593 40.800 0.026 0.000 0.899 602 D HN 0.323 nan 8.370 nan 0.000 0.527 603 R N -0.050 120.482 120.500 0.052 0.000 2.365 603 R HA 0.355 4.727 4.340 0.055 0.000 0.223 603 R C 2.008 178.373 176.300 0.109 0.000 0.899 603 R CA 0.552 56.703 56.100 0.085 0.000 1.059 603 R CB -0.192 30.152 30.300 0.073 0.000 1.086 603 R HN 0.211 nan 8.270 nan 0.000 0.522 604 A N 1.637 124.504 122.820 0.078 0.000 1.883 604 A HA -0.136 4.216 4.320 0.055 0.000 0.217 604 A C 2.320 179.957 177.584 0.088 0.000 1.186 604 A CA 2.061 54.144 52.037 0.077 0.000 0.624 604 A CB -0.551 18.484 19.000 0.057 0.000 0.822 604 A HN 0.276 nan 8.150 nan 0.000 0.444 605 A N -1.329 121.537 122.820 0.077 0.000 1.883 605 A HA -0.200 4.153 4.320 0.055 0.000 0.217 605 A C 2.073 179.704 177.584 0.078 0.000 1.186 605 A CA 2.220 54.294 52.037 0.063 0.000 0.624 605 A CB -0.883 18.138 19.000 0.035 0.000 0.822 605 A HN 0.732 nan 8.150 nan 0.000 0.444 606 H N -0.580 118.500 119.070 0.018 0.000 2.326 606 H HA -0.053 4.536 4.556 0.055 0.000 0.301 606 H C 1.966 177.349 175.328 0.092 0.000 1.081 606 H CA 1.884 57.956 56.048 0.041 0.000 1.334 606 H CB -0.138 29.654 29.762 0.051 0.000 1.385 606 H HN 0.139 nan 8.280 nan 0.000 0.504 607 V N 0.703 120.722 119.914 0.175 0.000 2.332 607 V HA -0.274 3.879 4.120 0.055 0.000 0.248 607 V C 2.356 178.539 176.094 0.148 0.000 1.055 607 V CA 2.285 64.688 62.300 0.173 0.000 1.038 607 V CB -0.557 31.377 31.823 0.184 0.000 0.651 607 V HN 0.568 nan 8.190 nan 0.000 0.450 608 E N 0.327 120.594 120.200 0.112 0.000 2.031 608 E HA -0.317 4.066 4.350 0.055 0.000 0.193 608 E C 2.341 178.988 176.600 0.079 0.000 0.994 608 E CA 1.667 58.132 56.400 0.107 0.000 0.800 608 E CB -0.279 29.471 29.700 0.083 0.000 0.752 608 E HN 0.741 nan 8.360 nan 0.000 0.447 609 Q N 0.622 120.433 119.800 0.018 0.000 2.045 609 Q HA -0.202 4.171 4.340 0.055 0.000 0.206 609 Q C 2.221 178.238 176.000 0.028 0.000 0.991 609 Q CA 2.453 58.250 55.803 -0.011 0.000 0.851 609 Q CB -0.282 28.401 28.738 -0.092 0.000 0.911 609 Q HN 0.292 nan 8.270 nan 0.000 0.418 610 V N 0.864 120.780 119.914 0.003 0.000 2.287 610 V HA -0.274 3.879 4.120 0.055 0.000 0.248 610 V C 2.459 178.670 176.094 0.195 0.000 1.053 610 V CA 1.617 63.974 62.300 0.094 0.000 1.027 610 V CB -0.581 31.279 31.823 0.063 0.000 0.646 610 V HN 0.312 nan 8.190 nan 0.000 0.447 611 L N -0.845 120.506 121.223 0.213 0.000 2.056 611 L HA -0.109 4.264 4.340 0.055 0.000 0.207 611 L C 2.237 179.213 176.870 0.177 0.000 1.078 611 L CA 1.665 56.656 54.840 0.252 0.000 0.749 611 L CB -0.707 41.538 42.059 0.309 0.000 0.901 611 L HN 0.234 nan 8.230 nan 0.000 0.433 612 L N -1.435 119.877 121.223 0.147 0.000 2.079 612 L HA -0.289 4.084 4.340 0.055 0.000 0.210 612 L C 2.617 179.564 176.870 0.127 0.000 1.081 612 L CA 1.532 56.441 54.840 0.115 0.000 0.752 612 L CB -0.749 41.367 42.059 0.094 0.000 0.896 612 L HN 0.395 nan 8.230 nan 0.000 0.433 613 H N -0.480 118.620 119.070 0.051 0.000 2.403 613 H HA -0.083 4.506 4.556 0.055 0.000 0.298 613 H C 2.292 177.651 175.328 0.052 0.000 1.059 613 H CA 1.146 57.214 56.048 0.033 0.000 1.363 613 H CB 0.184 29.964 29.762 0.029 0.000 1.410 613 H HN 0.169 nan 8.280 nan 0.000 0.528 614 Q N 0.352 120.166 119.800 0.022 0.000 2.167 614 Q HA -0.173 4.200 4.340 0.055 0.000 0.202 614 Q C 2.298 178.299 176.000 0.002 0.000 0.970 614 Q CA 1.737 57.594 55.803 0.091 0.000 0.855 614 Q CB -0.186 28.799 28.738 0.411 0.000 0.911 614 Q HN 0.863 nan 8.270 nan 0.000 0.438 615 Q N -0.397 119.383 119.800 -0.033 0.000 2.137 615 Q HA 0.031 4.404 4.340 0.055 0.000 0.198 615 Q C 2.021 177.945 176.000 -0.128 0.000 0.960 615 Q CA 1.143 56.882 55.803 -0.107 0.000 0.847 615 Q CB -0.376 28.348 28.738 -0.023 0.000 0.915 615 Q HN 0.171 nan 8.270 nan 0.000 0.448 616 A N 1.749 124.509 122.820 -0.100 0.000 1.940 616 A HA -0.206 4.147 4.320 0.055 0.000 0.221 616 A C 2.131 179.573 177.584 -0.237 0.000 1.190 616 A CA 1.873 53.840 52.037 -0.117 0.000 0.647 616 A CB -0.755 18.224 19.000 -0.035 0.000 0.821 616 A HN 0.464 nan 8.150 nan 0.000 0.457 617 L N -3.363 117.612 121.223 -0.414 0.000 2.145 617 L HA 0.073 4.445 4.340 0.055 0.000 0.201 617 L C 1.659 178.044 176.870 -0.809 0.000 1.075 617 L CA 0.877 55.285 54.840 -0.719 0.000 0.773 617 L CB -0.198 41.172 42.059 -1.148 0.000 0.936 617 L HN 0.427 nan 8.230 nan 0.000 0.451 618 F N -0.522 119.315 119.950 -0.189 0.000 2.682 618 F HA 0.341 4.900 4.527 0.054 0.000 0.308 618 F C 1.567 177.076 175.800 -0.484 0.000 1.093 618 F CA -0.541 57.291 58.000 -0.280 0.000 1.244 618 F CB -0.569 38.307 39.000 -0.206 0.000 1.052 618 F HN -0.121 nan 8.300 nan 0.000 0.573 619 G N 0.526 109.143 108.800 -0.305 0.000 2.486 619 G HA2 0.021 4.014 3.960 0.055 0.000 0.272 619 G HA3 0.021 4.014 3.960 0.055 0.000 0.272 619 G C 1.139 175.968 174.900 -0.119 0.000 1.426 619 G CA -0.159 44.773 45.100 -0.281 0.000 1.058 619 G HN 0.189 nan 8.290 nan 0.000 0.531 620 K N -0.636 119.778 120.400 0.025 0.000 2.002 620 K HA -0.069 4.284 4.320 0.055 0.000 0.209 620 K C 1.452 178.035 176.600 -0.028 0.000 1.048 620 K CA 1.687 57.983 56.287 0.014 0.000 0.930 620 K CB -0.062 32.462 32.500 0.040 0.000 0.714 620 K HN 0.362 nan 8.250 nan 0.000 0.438 621 N N 0.382 119.063 118.700 -0.032 0.000 2.251 621 N HA 0.090 4.863 4.740 0.055 0.000 0.217 621 N C -0.194 175.279 175.510 -0.062 0.000 1.124 621 N CA 0.309 53.334 53.050 -0.041 0.000 0.843 621 N CB 0.913 39.382 38.487 -0.030 0.000 1.024 621 N HN 0.225 nan 8.380 nan 0.000 0.501 622 G N 0.792 109.539 108.800 -0.089 0.000 2.491 622 G HA2 0.011 4.004 3.960 0.055 0.000 0.242 622 G HA3 0.011 4.004 3.960 0.055 0.000 0.242 622 G C 1.094 175.912 174.900 -0.137 0.000 1.266 622 G CA -0.221 44.798 45.100 -0.135 0.000 0.844 622 G HN -0.089 nan 8.290 nan 0.000 0.571 623 K N 0.812 121.117 120.400 -0.158 0.000 2.117 623 K HA -0.171 4.181 4.320 0.055 0.000 0.215 623 K C 1.677 178.196 176.600 -0.136 0.000 1.053 623 K CA 2.114 58.316 56.287 -0.142 0.000 0.935 623 K CB 0.055 32.453 32.500 -0.171 0.000 0.719 623 K HN 0.503 nan 8.250 nan 0.000 0.460 624 N N -1.164 117.413 118.700 -0.205 0.000 2.204 624 N HA 0.031 4.803 4.740 0.055 0.000 0.219 624 N C 0.746 176.269 175.510 0.022 0.000 1.151 624 N CA 0.137 53.128 53.050 -0.099 0.000 0.867 624 N CB 0.026 38.425 38.487 -0.148 0.000 1.043 624 N HN 0.225 nan 8.380 nan 0.000 0.516 625 c N 1.879 120.457 118.600 -0.038 0.000 8.321 625 c HA 0.130 4.733 4.570 0.055 0.000 0.269 625 c C -0.502 173.583 174.090 -0.009 0.000 1.287 625 c CA 0.525 56.844 56.329 -0.017 0.000 2.009 625 c CB -0.913 41.542 42.510 -0.092 0.000 1.770 625 c HN 0.137 nan 8.230 nan 0.000 0.284 626 P HA -0.136 nan 4.420 nan 0.000 0.219 626 P C 0.723 178.019 177.300 -0.006 0.000 1.149 626 P CA 2.218 65.300 63.100 -0.030 0.000 0.835 626 P CB -0.307 31.377 31.700 -0.027 0.000 0.778 627 D N -1.469 118.941 120.400 0.017 0.000 2.269 627 D HA 0.001 4.674 4.640 0.055 0.000 0.220 627 D C 1.750 178.094 176.300 0.074 0.000 0.962 627 D CA 0.901 54.922 54.000 0.036 0.000 0.884 627 D CB -0.015 40.801 40.800 0.026 0.000 1.023 627 D HN 0.266 nan 8.370 nan 0.000 0.484 628 K N -0.772 119.703 120.400 0.126 0.000 2.172 628 K HA 0.142 4.494 4.320 0.055 0.000 0.203 628 K C 0.063 176.832 176.600 0.281 0.000 1.040 628 K CA 0.213 56.615 56.287 0.192 0.000 0.974 628 K CB 1.065 33.707 32.500 0.235 0.000 0.857 628 K HN -0.012 nan 8.250 nan 0.000 0.464 629 F N 0.315 120.344 119.950 0.132 0.000 2.639 629 F HA 0.238 4.798 4.527 0.055 0.000 0.320 629 F C -1.801 174.033 175.800 0.057 0.000 1.128 629 F CA -1.187 56.831 58.000 0.029 0.000 1.037 629 F CB 1.170 40.052 39.000 -0.197 0.000 1.288 629 F HN -0.102 nan 8.300 nan 0.000 0.463 630 c N 7.283 125.344 118.600 -0.898 0.000 2.281 630 c HA 0.375 4.978 4.570 0.055 0.000 0.323 630 c C 1.753 175.075 174.090 -1.279 0.000 1.270 630 c CA -0.687 55.163 56.329 -0.797 0.000 1.559 630 c CB 0.420 42.674 42.510 -0.428 0.000 2.239 630 c HN 1.032 nan 8.230 nan 0.000 0.488 631 L N 1.498 122.056 121.223 -1.108 0.000 2.042 631 L HA -0.113 4.260 4.340 0.055 0.000 0.210 631 L C 1.243 177.660 176.870 -0.754 0.000 1.076 631 L CA 1.950 56.119 54.840 -1.119 0.000 0.749 631 L CB -0.152 41.006 42.059 -1.501 0.000 0.893 631 L HN 0.682 nan 8.230 nan 0.000 0.432 632 F N -0.260 119.476 119.950 -0.357 0.000 2.663 632 F HA 0.218 4.779 4.527 0.056 0.000 0.299 632 F C 0.267 175.974 175.800 -0.155 0.000 1.143 632 F CA -0.264 57.609 58.000 -0.210 0.000 1.387 632 F CB -0.430 38.445 39.000 -0.208 0.000 1.019 632 F HN -0.183 nan 8.300 nan 0.000 0.523 633 K N 0.083 120.432 120.400 -0.085 0.000 2.471 633 K HA 0.543 4.896 4.320 0.055 0.000 0.252 633 K C 0.092 176.651 176.600 -0.068 0.000 0.938 633 K CA -0.332 55.911 56.287 -0.074 0.000 0.796 633 K CB 1.697 34.122 32.500 -0.125 0.000 1.161 633 K HN -0.051 nan 8.250 nan 0.000 0.425 634 S N 1.389 117.092 115.700 0.005 0.000 2.686 634 S HA 0.126 4.629 4.470 0.055 0.000 0.223 634 S C -0.996 173.636 174.600 0.054 0.000 0.885 634 S CA -0.872 57.349 58.200 0.035 0.000 1.115 634 S CB -0.629 62.615 63.200 0.073 0.000 1.459 634 S HN 0.674 nan 8.310 nan 0.000 0.444 635 E N 0.760 120.981 120.200 0.035 0.000 2.197 635 E HA -0.225 4.158 4.350 0.055 0.000 0.184 635 E C 0.282 176.925 176.600 0.071 0.000 1.439 635 E CA 0.609 57.035 56.400 0.044 0.000 0.688 635 E CB -2.511 27.219 29.700 0.049 0.000 1.090 635 E HN 0.712 nan 8.360 nan 0.000 0.341 636 T N -1.509 113.085 114.554 0.068 0.000 6.500 636 T HA -0.325 4.058 4.350 0.055 0.000 0.302 636 T C 0.863 175.650 174.700 0.146 0.000 1.706 636 T CA 2.207 64.364 62.100 0.095 0.000 2.745 636 T CB -0.535 68.390 68.868 0.094 0.000 2.168 636 T HN 0.518 nan 8.240 nan 0.000 1.110 637 K N 0.488 120.972 120.400 0.140 0.000 2.361 637 K HA 0.200 4.553 4.320 0.055 0.000 0.194 637 K C 0.692 177.397 176.600 0.176 0.000 1.032 637 K CA 0.295 56.682 56.287 0.168 0.000 1.048 637 K CB 0.294 32.884 32.500 0.150 0.000 0.842 637 K HN 0.385 nan 8.250 nan 0.000 0.526 638 N N 1.464 120.257 118.700 0.155 0.000 2.708 638 N HA -0.183 4.590 4.740 0.055 0.000 0.255 638 N C -1.150 174.472 175.510 0.187 0.000 1.046 638 N CA 0.750 53.902 53.050 0.171 0.000 0.715 638 N CB -1.472 37.133 38.487 0.196 0.000 0.895 638 N HN 0.213 nan 8.380 nan 0.000 0.545 639 L N 0.949 122.272 121.223 0.166 0.000 2.265 639 L HA 0.305 4.678 4.340 0.055 0.000 0.288 639 L C 1.889 178.844 176.870 0.141 0.000 1.058 639 L CA -0.499 54.434 54.840 0.155 0.000 0.809 639 L CB 0.633 42.774 42.059 0.137 0.000 1.179 639 L HN 0.312 nan 8.230 nan 0.000 0.429 640 L N 1.602 122.885 121.223 0.101 0.000 3.417 640 L HA -0.346 4.027 4.340 0.055 0.000 0.368 640 L C -0.303 176.334 176.870 -0.389 0.000 0.810 640 L CA 1.519 56.319 54.840 -0.066 0.000 3.108 640 L CB -1.120 40.891 42.059 -0.081 0.000 0.687 640 L HN 0.395 nan 8.230 nan 0.000 0.756 641 F N -0.437 119.639 119.950 0.211 0.000 2.603 641 F HA 0.474 5.033 4.527 0.054 0.000 0.317 641 F C 0.623 176.499 175.800 0.127 0.000 1.066 641 F CA -0.971 57.148 58.000 0.198 0.000 0.941 641 F CB 0.767 39.925 39.000 0.263 0.000 1.291 641 F HN -0.146 nan 8.300 nan 0.000 0.472 642 N N 1.313 120.146 118.700 0.221 0.000 2.492 642 N HA 0.007 4.780 4.740 0.055 0.000 0.262 642 N C 0.371 175.911 175.510 0.050 0.000 1.202 642 N CA 0.206 53.297 53.050 0.068 0.000 0.926 642 N CB 0.840 39.259 38.487 -0.114 0.000 1.078 642 N HN 0.586 nan 8.380 nan 0.000 0.454 643 D N 0.613 121.041 120.400 0.046 0.000 2.265 643 D HA -0.158 4.515 4.640 0.055 0.000 0.208 643 D C 1.150 177.435 176.300 -0.024 0.000 0.977 643 D CA 1.120 55.141 54.000 0.036 0.000 0.871 643 D CB -0.057 40.763 40.800 0.034 0.000 0.925 643 D HN 0.612 nan 8.370 nan 0.000 0.485 644 N N -0.235 118.412 118.700 -0.089 0.000 2.383 644 N HA -0.061 4.712 4.740 0.055 0.000 0.192 644 N C -0.318 175.078 175.510 -0.189 0.000 1.141 644 N CA 0.092 53.064 53.050 -0.130 0.000 0.851 644 N CB -0.505 37.889 38.487 -0.156 0.000 0.976 644 N HN -0.200 nan 8.380 nan 0.000 0.465 645 T N 0.841 115.231 114.554 -0.274 0.000 2.834 645 T HA 0.013 4.395 4.350 0.055 0.000 0.298 645 T C 0.895 175.303 174.700 -0.486 0.000 0.966 645 T CA -0.186 61.618 62.100 -0.494 0.000 1.141 645 T CB 1.720 70.038 68.868 -0.916 0.000 0.905 645 T HN 0.250 nan 8.240 nan 0.000 0.535 646 E N 0.915 120.914 120.200 -0.334 0.000 2.102 646 E HA 0.033 4.416 4.350 0.055 0.000 0.190 646 E C 0.831 177.330 176.600 -0.168 0.000 0.971 646 E CA 0.518 56.809 56.400 -0.181 0.000 0.821 646 E CB 0.346 29.972 29.700 -0.124 0.000 0.777 646 E HN 0.862 nan 8.360 nan 0.000 0.460 647 c N -1.946 116.498 118.600 -0.261 0.000 3.320 647 c HA 0.583 5.186 4.570 0.055 0.000 0.335 647 c C -0.885 173.059 174.090 -0.243 0.000 1.430 647 c CA -1.395 54.836 56.329 -0.164 0.000 1.271 647 c CB 0.167 42.660 42.510 -0.029 0.000 1.609 647 c HN 0.094 nan 8.230 nan 0.000 0.457 648 L N 2.285 123.458 121.223 -0.083 0.000 2.290 648 L HA 0.639 5.012 4.340 0.055 0.000 0.284 648 L C 0.628 177.517 176.870 0.032 0.000 1.078 648 L CA -0.006 54.834 54.840 -0.001 0.000 0.815 648 L CB 1.090 43.200 42.059 0.085 0.000 1.162 648 L HN 1.006 nan 8.230 nan 0.000 0.435 649 A N 4.149 126.992 122.820 0.039 0.000 2.342 649 A HA 0.579 4.932 4.320 0.055 0.000 0.323 649 A C -0.407 177.211 177.584 0.057 0.000 1.125 649 A CA -0.823 51.235 52.037 0.036 0.000 0.785 649 A CB 0.911 19.923 19.000 0.019 0.000 1.221 649 A HN 0.716 nan 8.150 nan 0.000 0.463 650 K N 1.269 121.698 120.400 0.048 0.000 2.336 650 K HA 0.247 4.600 4.320 0.055 0.000 0.262 650 K C 0.352 176.988 176.600 0.060 0.000 0.992 650 K CA -0.198 56.121 56.287 0.054 0.000 0.927 650 K CB 0.512 33.038 32.500 0.043 0.000 0.956 650 K HN 0.632 nan 8.250 nan 0.000 0.495 651 L N 0.563 121.827 121.223 0.068 0.000 2.185 651 L HA 0.129 4.502 4.340 0.055 0.000 0.198 651 L C 0.672 177.587 176.870 0.075 0.000 1.079 651 L CA 0.565 55.461 54.840 0.092 0.000 0.780 651 L CB -0.214 41.909 42.059 0.107 0.000 0.955 651 L HN 1.023 nan 8.230 nan 0.000 0.462 652 G N -0.381 108.455 108.800 0.059 0.000 3.445 652 G HA2 0.128 4.121 3.960 0.055 0.000 0.680 652 G HA3 0.128 4.121 3.960 0.055 0.000 0.680 652 G C 0.564 175.495 174.900 0.052 0.000 0.972 652 G CA -0.029 45.099 45.100 0.046 0.000 0.798 652 G HN 0.797 nan 8.290 nan 0.000 0.461 653 G N 2.290 111.117 108.800 0.044 0.000 2.179 653 G HA2 -0.054 3.939 3.960 0.055 0.000 0.220 653 G HA3 -0.054 3.939 3.960 0.055 0.000 0.220 653 G C 0.717 175.646 174.900 0.048 0.000 0.990 653 G CA 0.397 45.523 45.100 0.042 0.000 0.646 653 G HN 1.967 nan 8.290 nan 0.000 0.517 654 R N -0.328 120.203 120.500 0.052 0.000 2.828 654 R HA -0.151 4.222 4.340 0.055 0.000 0.233 654 R C -1.982 174.358 176.300 0.066 0.000 0.821 654 R CA 1.357 57.490 56.100 0.055 0.000 0.563 654 R CB -1.516 28.810 30.300 0.043 0.000 1.117 654 R HN 0.586 nan 8.270 nan 0.000 0.508 655 P HA 0.032 nan 4.420 nan 0.000 0.275 655 P C 0.475 177.837 177.300 0.102 0.000 1.228 655 P CA -0.113 63.049 63.100 0.104 0.000 0.786 655 P CB 0.622 32.426 31.700 0.172 0.000 0.927 656 T N -0.016 114.579 114.554 0.069 0.000 2.701 656 T HA -0.009 4.374 4.350 0.055 0.000 0.303 656 T C 1.331 176.094 174.700 0.105 0.000 1.030 656 T CA -0.028 62.112 62.100 0.066 0.000 1.010 656 T CB -0.115 68.739 68.868 -0.022 0.000 1.007 656 T HN 0.523 nan 8.240 nan 0.000 0.532 657 Y N -0.442 119.918 120.300 0.099 0.000 2.333 657 Y HA 0.088 4.670 4.550 0.054 0.000 0.290 657 Y C 2.203 178.208 175.900 0.176 0.000 1.144 657 Y CA 1.257 59.443 58.100 0.144 0.000 1.228 657 Y CB -0.670 37.839 38.460 0.081 0.000 0.985 657 Y HN 0.756 nan 8.280 nan 0.000 0.542 658 E N 0.702 120.482 120.200 -0.699 0.000 2.046 658 E HA -0.147 4.236 4.350 0.055 0.000 0.190 658 E C 2.011 178.524 176.600 -0.145 0.000 0.982 658 E CA 1.181 57.280 56.400 -0.502 0.000 0.800 658 E CB -0.070 29.293 29.700 -0.563 0.000 0.756 658 E HN 0.675 nan 8.360 nan 0.000 0.449 659 E N 0.026 120.169 120.200 -0.096 0.000 2.118 659 E HA -0.226 4.157 4.350 0.055 0.000 0.195 659 E C 1.838 178.465 176.600 0.044 0.000 0.992 659 E CA 1.011 57.404 56.400 -0.011 0.000 0.804 659 E CB -0.152 29.555 29.700 0.011 0.000 0.741 659 E HN 0.285 nan 8.360 nan 0.000 0.458 660 Y N 1.051 121.366 120.300 0.024 0.000 2.200 660 Y HA -0.137 4.447 4.550 0.056 0.000 0.290 660 Y C 1.831 177.792 175.900 0.101 0.000 1.137 660 Y CA 1.293 59.438 58.100 0.074 0.000 1.163 660 Y CB 0.013 38.542 38.460 0.116 0.000 0.988 660 Y HN -0.064 nan 8.280 nan 0.000 0.518 661 L N -0.376 120.912 121.223 0.107 0.000 2.240 661 L HA 0.185 4.558 4.340 0.055 0.000 0.211 661 L C 1.099 178.009 176.870 0.066 0.000 1.106 661 L CA 0.519 55.440 54.840 0.135 0.000 0.793 661 L CB -0.916 41.359 42.059 0.361 0.000 0.927 661 L HN 0.416 nan 8.230 nan 0.000 0.446 662 G N -0.606 108.207 108.800 0.021 0.000 2.705 662 G HA2 -0.220 3.773 3.960 0.055 0.000 0.686 662 G HA3 -0.220 3.773 3.960 0.055 0.000 0.686 662 G C 0.373 175.293 174.900 0.034 0.000 1.285 662 G CA -0.258 44.846 45.100 0.008 0.000 0.800 662 G HN 0.039 nan 8.290 nan 0.000 0.611 663 T N 0.379 114.938 114.554 0.009 0.000 2.821 663 T HA -0.062 4.321 4.350 0.055 0.000 0.267 663 T C 1.931 176.644 174.700 0.021 0.000 1.046 663 T CA 1.965 64.070 62.100 0.007 0.000 1.139 663 T CB -0.175 68.691 68.868 -0.004 0.000 0.871 663 T HN 0.704 nan 8.240 nan 0.000 0.454 664 E N 0.024 120.241 120.200 0.028 0.000 2.035 664 E HA -0.233 4.150 4.350 0.055 0.000 0.204 664 E C 2.023 178.678 176.600 0.091 0.000 1.025 664 E CA 1.521 57.945 56.400 0.040 0.000 0.835 664 E CB -0.243 29.473 29.700 0.027 0.000 0.764 664 E HN 0.515 nan 8.360 nan 0.000 0.457 665 Y N 0.571 120.847 120.300 -0.040 0.000 2.200 665 Y HA -0.163 4.421 4.550 0.057 0.000 0.290 665 Y C 2.087 177.975 175.900 -0.020 0.000 1.137 665 Y CA 1.037 59.113 58.100 -0.039 0.000 1.163 665 Y CB -0.467 37.969 38.460 -0.041 0.000 0.988 665 Y HN -0.079 nan 8.280 nan 0.000 0.518 666 V N 0.101 119.973 119.914 -0.071 0.000 2.407 666 V HA -0.318 3.835 4.120 0.055 0.000 0.248 666 V C 2.464 178.508 176.094 -0.084 0.000 1.055 666 V CA 2.460 64.708 62.300 -0.086 0.000 1.049 666 V CB -1.416 30.444 31.823 0.062 0.000 0.662 666 V HN 0.659 nan 8.190 nan 0.000 0.455 667 T N -1.461 113.065 114.554 -0.046 0.000 2.896 667 T HA -0.026 4.357 4.350 0.055 0.000 0.263 667 T C 2.019 176.675 174.700 -0.074 0.000 1.050 667 T CA 1.143 63.221 62.100 -0.037 0.000 1.140 667 T CB -0.442 68.419 68.868 -0.012 0.000 0.877 667 T HN 0.438 nan 8.240 nan 0.000 0.457 668 A N 2.071 124.844 122.820 -0.079 0.000 1.903 668 A HA -0.072 4.281 4.320 0.055 0.000 0.219 668 A C 2.363 179.839 177.584 -0.179 0.000 1.191 668 A CA 2.023 54.005 52.037 -0.092 0.000 0.638 668 A CB -1.026 17.964 19.000 -0.016 0.000 0.823 668 A HN 0.626 nan 8.150 nan 0.000 0.451 669 I N -0.566 119.800 120.570 -0.341 0.000 2.286 669 I HA -0.194 4.009 4.170 0.055 0.000 0.245 669 I C 2.962 178.868 176.117 -0.351 0.000 1.104 669 I CA 0.862 61.879 61.300 -0.472 0.000 1.397 669 I CB -0.465 36.966 38.000 -0.947 0.000 1.072 669 I HN 0.349 nan 8.210 nan 0.000 0.417 670 A N 1.372 124.050 122.820 -0.237 0.000 1.859 670 A HA -0.282 4.070 4.320 0.055 0.000 0.217 670 A C 2.162 179.721 177.584 -0.041 0.000 1.198 670 A CA 2.298 54.303 52.037 -0.053 0.000 0.629 670 A CB -0.984 18.030 19.000 0.025 0.000 0.830 670 A HN 0.459 nan 8.150 nan 0.000 0.446 671 N N -0.460 118.209 118.700 -0.050 0.000 2.094 671 N HA -0.184 4.589 4.740 0.055 0.000 0.191 671 N C 1.662 177.154 175.510 -0.029 0.000 1.023 671 N CA 1.829 54.859 53.050 -0.033 0.000 0.857 671 N CB -0.432 38.033 38.487 -0.037 0.000 1.013 671 N HN 0.442 nan 8.380 nan 0.000 0.426 672 L N 1.928 123.113 121.223 -0.063 0.000 2.156 672 L HA -0.026 4.347 4.340 0.055 0.000 0.208 672 L C 1.844 178.718 176.870 0.006 0.000 1.095 672 L CA 1.627 56.438 54.840 -0.050 0.000 0.770 672 L CB -0.287 41.700 42.059 -0.119 0.000 0.914 672 L HN -0.085 nan 8.230 nan 0.000 0.439 673 K N -0.150 120.241 120.400 -0.016 0.000 2.217 673 K HA -0.066 4.287 4.320 0.055 0.000 0.202 673 K C 1.904 178.540 176.600 0.060 0.000 1.051 673 K CA 0.470 56.774 56.287 0.028 0.000 0.952 673 K CB -0.126 32.379 32.500 0.008 0.000 0.736 673 K HN 0.385 nan 8.250 nan 0.000 0.453 674 K N 0.706 121.133 120.400 0.044 0.000 2.077 674 K HA -0.202 4.150 4.320 0.055 0.000 0.213 674 K C 2.288 178.930 176.600 0.071 0.000 1.051 674 K CA 1.599 57.915 56.287 0.048 0.000 0.929 674 K CB -0.769 31.751 32.500 0.034 0.000 0.715 674 K HN 0.165 nan 8.250 nan 0.000 0.451 675 c N 0.996 119.661 118.600 0.109 0.000 2.413 675 c HA -0.050 4.553 4.570 0.055 0.000 0.276 675 c C 2.109 176.290 174.090 0.151 0.000 1.236 675 c CA 0.219 56.637 56.329 0.148 0.000 1.735 675 c CB -0.559 42.117 42.510 0.276 0.000 2.031 675 c HN 0.374 nan 8.230 nan 0.000 0.474 682 E N 0.101 120.316 120.200 0.024 0.000 2.334 682 E HA 0.834 5.216 4.350 0.055 0.000 0.280 682 E C -0.957 175.640 176.600 -0.006 0.000 0.899 682 E CA -0.314 56.096 56.400 0.016 0.000 0.813 682 E CB 1.650 31.364 29.700 0.022 0.000 1.318 682 E HN 0.314 nan 8.360 nan 0.000 0.399 683 A N 1.754 124.557 122.820 -0.029 0.000 2.594 683 A HA 0.459 4.812 4.320 0.055 0.000 0.296 683 A C -0.767 176.767 177.584 -0.083 0.000 1.056 683 A CA -0.805 51.205 52.037 -0.045 0.000 0.693 683 A CB 1.302 20.282 19.000 -0.033 0.000 1.278 683 A HN 0.979 nan 8.150 nan 0.000 0.408 684 c N 2.885 121.438 118.600 -0.078 0.000 2.638 684 c HA 0.403 5.006 4.570 0.055 0.000 0.400 684 c C 1.796 175.799 174.090 -0.146 0.000 1.421 684 c CA 0.426 56.702 56.329 -0.089 0.000 1.492 684 c CB -1.467 41.032 42.510 -0.018 0.000 2.372 684 c HN 1.715 nan 8.230 nan 0.000 0.618 685 A N 5.076 127.716 122.820 -0.300 0.000 2.285 685 A HA 0.118 4.471 4.320 0.055 0.000 0.214 685 A C 0.459 177.597 177.584 -0.744 0.000 1.188 685 A CA 1.092 52.825 52.037 -0.506 0.000 0.707 685 A CB -0.415 18.220 19.000 -0.607 0.000 0.771 685 A HN 0.817 nan 8.150 nan 0.000 0.488 686 F N 0.000 119.936 119.950 -0.023 0.000 2.286 686 F HA 0.000 4.560 4.527 0.054 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574