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 3iaz_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 0.000 175.960 175.900 0.100 0.000 1.272 342 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 342 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 343 T N 1.707 116.453 114.554 0.320 0.000 3.583 343 T HA 0.411 4.784 4.350 0.038 0.000 0.266 343 T C -0.871 173.988 174.700 0.265 0.000 1.296 343 T CA -0.405 61.959 62.100 0.440 0.000 1.668 343 T CB -0.059 69.009 68.868 0.333 0.000 0.832 343 T HN 0.278 nan 8.240 nan 0.000 0.649 344 R N 1.970 122.635 120.500 0.276 0.000 2.604 344 R HA 0.797 5.160 4.340 0.038 0.000 0.287 344 R C -1.559 174.830 176.300 0.148 0.000 0.970 344 R CA -0.547 55.633 56.100 0.132 0.000 0.946 344 R CB 1.641 31.980 30.300 0.065 0.000 1.127 344 R HN 0.296 nan 8.270 nan 0.000 0.473 345 V N 4.368 124.316 119.914 0.057 0.000 2.588 345 V HA 0.301 4.444 4.120 0.038 0.000 0.304 345 V C -0.541 175.582 176.094 0.048 0.000 1.042 345 V CA -0.858 61.490 62.300 0.080 0.000 0.877 345 V CB 2.017 33.902 31.823 0.102 0.000 0.996 345 V HN 0.568 nan 8.190 nan 0.000 0.425 346 V N 4.450 124.398 119.914 0.057 0.000 2.348 346 V HA 0.267 4.409 4.120 0.038 0.000 0.270 346 V C -0.085 176.057 176.094 0.080 0.000 1.037 346 V CA -0.449 61.872 62.300 0.036 0.000 0.872 346 V CB 1.043 32.868 31.823 0.003 0.000 1.002 346 V HN 0.848 nan 8.190 nan 0.000 0.464 347 W N 4.944 126.186 121.300 -0.097 0.000 2.313 347 W HA 0.387 5.069 4.660 0.037 0.000 0.328 347 W C -0.231 176.274 176.519 -0.025 0.000 1.197 347 W CA -0.523 56.801 57.345 -0.035 0.000 1.235 347 W CB 1.682 31.129 29.460 -0.022 0.000 1.158 347 W HN 0.563 nan 8.180 nan 0.000 0.578 348 c N 5.315 123.725 118.600 -0.316 0.000 2.281 348 c HA 0.749 5.342 4.570 0.038 0.000 0.325 348 c C 0.214 174.299 174.090 -0.007 0.000 1.282 348 c CA -0.294 55.949 56.329 -0.143 0.000 1.640 348 c CB -0.647 41.729 42.510 -0.223 0.000 2.288 348 c HN 0.581 nan 8.230 nan 0.000 0.507 349 A N 5.043 127.912 122.820 0.082 0.000 2.324 349 A HA 0.735 5.078 4.320 0.038 0.000 0.330 349 A C -0.736 176.860 177.584 0.020 0.000 1.165 349 A CA -0.362 51.747 52.037 0.119 0.000 0.813 349 A CB 0.949 20.039 19.000 0.150 0.000 1.197 349 A HN 0.809 nan 8.150 nan 0.000 0.484 350 V N 2.472 122.391 119.914 0.009 0.000 2.333 350 V HA 0.638 4.781 4.120 0.038 0.000 0.274 350 V C 0.845 176.907 176.094 -0.054 0.000 1.028 350 V CA 0.785 63.055 62.300 -0.050 0.000 0.851 350 V CB -0.164 31.612 31.823 -0.078 0.000 1.000 350 V HN 1.995 nan 8.190 nan 0.000 0.456 351 G N 7.295 116.057 108.800 -0.064 0.000 2.781 351 G HA2 -0.103 3.880 3.960 0.038 0.000 0.683 351 G HA3 -0.103 3.880 3.960 0.038 0.000 0.683 351 G C -2.039 172.847 174.900 -0.023 0.000 1.390 351 G CA -0.279 44.784 45.100 -0.062 0.000 0.850 351 G HN 0.528 nan 8.290 nan 0.000 0.557 352 P HA 0.038 nan 4.420 nan 0.000 0.219 352 P C 1.474 178.784 177.300 0.016 0.000 1.150 352 P CA 1.718 64.815 63.100 -0.004 0.000 0.814 352 P CB 0.109 31.803 31.700 -0.010 0.000 0.787 353 E N -0.045 120.168 120.200 0.022 0.000 2.072 353 E HA -0.140 4.232 4.350 0.038 0.000 0.190 353 E C 1.994 178.633 176.600 0.066 0.000 0.982 353 E CA 0.789 57.216 56.400 0.045 0.000 0.803 353 E CB -0.318 29.413 29.700 0.053 0.000 0.755 353 E HN 0.391 nan 8.360 nan 0.000 0.453 354 E N 0.866 121.106 120.200 0.067 0.000 2.110 354 E HA -0.234 4.139 4.350 0.038 0.000 0.193 354 E C 2.170 178.833 176.600 0.105 0.000 0.988 354 E CA 0.761 57.220 56.400 0.099 0.000 0.804 354 E CB -0.038 29.724 29.700 0.102 0.000 0.745 354 E HN 0.260 nan 8.360 nan 0.000 0.458 355 Q N 1.477 121.320 119.800 0.071 0.000 2.050 355 Q HA -0.221 4.142 4.340 0.038 0.000 0.202 355 Q C 2.226 178.259 176.000 0.056 0.000 0.980 355 Q CA 1.508 57.347 55.803 0.060 0.000 0.840 355 Q CB 0.003 28.758 28.738 0.029 0.000 0.898 355 Q HN 0.033 nan 8.270 nan 0.000 0.424 356 K N 0.600 121.030 120.400 0.050 0.000 2.063 356 K HA -0.228 4.114 4.320 0.038 0.000 0.208 356 K C 2.170 178.810 176.600 0.067 0.000 1.048 356 K CA 1.699 58.013 56.287 0.045 0.000 0.928 356 K CB -0.114 32.411 32.500 0.043 0.000 0.713 356 K HN 0.082 nan 8.250 nan 0.000 0.442 357 K N 0.381 120.845 120.400 0.106 0.000 2.057 357 K HA -0.166 4.177 4.320 0.038 0.000 0.206 357 K C 2.264 178.969 176.600 0.174 0.000 1.050 357 K CA 1.492 57.879 56.287 0.166 0.000 0.935 357 K CB -0.315 32.298 32.500 0.189 0.000 0.715 357 K HN 0.292 nan 8.250 nan 0.000 0.439 358 c N 1.473 120.173 118.600 0.167 0.000 2.429 358 c HA -0.088 4.505 4.570 0.038 0.000 0.277 358 c C 2.567 176.679 174.090 0.037 0.000 1.262 358 c CA 1.150 57.588 56.329 0.182 0.000 1.733 358 c CB -0.749 41.869 42.510 0.179 0.000 2.010 358 c HN 0.556 nan 8.230 nan 0.000 0.483 359 Q N -0.327 119.472 119.800 -0.001 0.000 2.084 359 Q HA -0.244 4.118 4.340 0.038 0.000 0.202 359 Q C 2.360 178.278 176.000 -0.136 0.000 0.978 359 Q CA 1.909 57.674 55.803 -0.064 0.000 0.844 359 Q CB -0.206 28.509 28.738 -0.038 0.000 0.898 359 Q HN 0.754 nan 8.270 nan 0.000 0.426 360 Q N -0.664 119.043 119.800 -0.154 0.000 2.084 360 Q HA -0.199 4.164 4.340 0.038 0.000 0.202 360 Q C 1.772 177.377 176.000 -0.660 0.000 0.978 360 Q CA 1.251 56.868 55.803 -0.309 0.000 0.844 360 Q CB -0.278 28.340 28.738 -0.200 0.000 0.898 360 Q HN 0.465 nan 8.270 nan 0.000 0.426 361 W N 1.165 121.859 121.300 -1.009 0.000 2.358 361 W HA -0.148 4.535 4.660 0.039 0.000 0.303 361 W C 2.491 178.634 176.519 -0.626 0.000 1.208 361 W CA 1.434 58.072 57.345 -1.178 0.000 1.274 361 W CB -0.809 28.268 29.460 -0.638 0.000 1.138 361 W HN 0.030 nan 8.180 nan 0.000 0.515 362 S N -0.059 115.422 115.700 -0.366 0.000 2.353 362 S HA -0.328 4.165 4.470 0.038 0.000 0.222 362 S C 1.994 176.439 174.600 -0.258 0.000 1.035 362 S CA 2.071 60.053 58.200 -0.364 0.000 1.025 362 S CB -0.729 62.324 63.200 -0.245 0.000 0.902 362 S HN 0.489 nan 8.310 nan 0.000 0.440 363 Q N 0.125 119.791 119.800 -0.224 0.000 2.045 363 Q HA -0.182 4.181 4.340 0.038 0.000 0.206 363 Q C 2.241 178.151 176.000 -0.150 0.000 0.991 363 Q CA 2.046 57.749 55.803 -0.166 0.000 0.851 363 Q CB -0.237 28.404 28.738 -0.161 0.000 0.911 363 Q HN 0.520 nan 8.270 nan 0.000 0.418 364 Q N -0.366 119.294 119.800 -0.233 0.000 2.369 364 Q HA -0.060 4.303 4.340 0.038 0.000 0.206 364 Q C 1.922 177.960 176.000 0.063 0.000 0.963 364 Q CA 1.314 57.035 55.803 -0.136 0.000 0.894 364 Q CB 0.197 28.722 28.738 -0.356 0.000 0.965 364 Q HN 0.508 nan 8.270 nan 0.000 0.475 365 S N -1.182 114.511 115.700 -0.012 0.000 2.575 365 S HA 0.222 4.715 4.470 0.038 0.000 0.215 365 S C 1.317 175.944 174.600 0.045 0.000 0.966 365 S CA 0.422 58.696 58.200 0.124 0.000 0.911 365 S CB 0.181 63.370 63.200 -0.019 0.000 0.780 365 S HN 0.407 nan 8.310 nan 0.000 0.514 366 G N 1.169 109.965 108.800 -0.006 0.000 2.221 366 G HA2 -0.326 3.657 3.960 0.038 0.000 0.265 366 G HA3 -0.326 3.657 3.960 0.038 0.000 0.265 366 G C 0.255 175.121 174.900 -0.057 0.000 1.041 366 G CA 0.248 45.334 45.100 -0.023 0.000 0.807 366 G HN 0.680 nan 8.290 nan 0.000 0.502 367 Q N -2.359 117.384 119.800 -0.094 0.000 2.494 367 Q HA -0.197 4.165 4.340 0.038 0.000 0.266 367 Q C 1.446 177.383 176.000 -0.105 0.000 1.053 367 Q CA 1.135 56.867 55.803 -0.118 0.000 1.029 367 Q CB -1.315 27.364 28.738 -0.098 0.000 1.423 367 Q HN 0.627 nan 8.270 nan 0.000 0.516 368 N N -0.957 117.693 118.700 -0.084 0.000 2.381 368 N HA -0.005 4.758 4.740 0.038 0.000 0.182 368 N C 0.068 175.510 175.510 -0.114 0.000 1.025 368 N CA 0.879 53.899 53.050 -0.050 0.000 0.888 368 N CB 0.500 39.005 38.487 0.031 0.000 0.965 368 N HN 0.140 nan 8.380 nan 0.000 0.438 369 V N -0.302 119.460 119.914 -0.254 0.000 2.604 369 V HA 0.427 4.570 4.120 0.038 0.000 0.305 369 V C 0.211 176.101 176.094 -0.339 0.000 1.043 369 V CA -0.649 61.412 62.300 -0.399 0.000 0.888 369 V CB 2.052 33.294 31.823 -0.967 0.000 0.995 369 V HN 0.009 nan 8.190 nan 0.000 0.429 370 T N 3.309 117.734 114.554 -0.214 0.000 2.864 370 T HA 0.610 4.983 4.350 0.038 0.000 0.289 370 T C -1.104 173.547 174.700 -0.082 0.000 1.082 370 T CA -0.320 61.693 62.100 -0.145 0.000 1.009 370 T CB 1.653 70.465 68.868 -0.093 0.000 1.234 370 T HN 0.730 nan 8.240 nan 0.000 0.526 371 c N 2.186 120.759 118.600 -0.046 0.000 2.498 371 c HA 0.951 5.543 4.570 0.038 0.000 0.316 371 c C 0.228 174.321 174.090 0.005 0.000 1.209 371 c CA -0.713 55.622 56.329 0.010 0.000 1.518 371 c CB 0.363 42.879 42.510 0.010 0.000 2.147 371 c HN 1.054 nan 8.230 nan 0.000 0.483 372 A N 2.338 125.168 122.820 0.017 0.000 2.380 372 A HA 0.949 5.292 4.320 0.038 0.000 0.315 372 A C -0.432 177.148 177.584 -0.008 0.000 1.101 372 A CA -0.272 51.758 52.037 -0.013 0.000 0.771 372 A CB 1.143 20.121 19.000 -0.036 0.000 1.287 372 A HN 0.790 nan 8.150 nan 0.000 0.436 373 T N 0.615 115.154 114.554 -0.024 0.000 2.893 373 T HA 0.765 5.138 4.350 0.038 0.000 0.293 373 T C -0.337 174.332 174.700 -0.052 0.000 1.027 373 T CA 0.112 62.196 62.100 -0.026 0.000 0.988 373 T CB 1.722 70.581 68.868 -0.015 0.000 1.043 373 T HN 1.487 nan 8.240 nan 0.000 0.461 374 A N 0.959 123.740 122.820 -0.065 0.000 2.527 374 A HA 0.757 5.099 4.320 0.038 0.000 0.293 374 A C 0.901 178.433 177.584 -0.088 0.000 1.117 374 A CA -0.671 51.315 52.037 -0.085 0.000 0.723 374 A CB 1.325 20.256 19.000 -0.114 0.000 1.313 374 A HN 0.651 nan 8.150 nan 0.000 0.411 375 S N -0.340 115.305 115.700 -0.091 0.000 2.461 375 S HA 0.101 4.594 4.470 0.038 0.000 0.228 375 S C 0.899 175.428 174.600 -0.118 0.000 1.005 375 S CA 1.408 59.551 58.200 -0.095 0.000 0.942 375 S CB -0.223 62.929 63.200 -0.079 0.000 0.776 375 S HN 1.258 nan 8.310 nan 0.000 0.514 376 T N -3.009 111.469 114.554 -0.126 0.000 2.864 376 T HA 0.357 4.730 4.350 0.038 0.000 0.299 376 T C 0.774 175.362 174.700 -0.186 0.000 1.166 376 T CA -0.567 61.447 62.100 -0.143 0.000 1.007 376 T CB 1.288 70.093 68.868 -0.105 0.000 1.219 376 T HN -0.189 nan 8.240 nan 0.000 0.506 377 T N 0.934 115.334 114.554 -0.258 0.000 2.746 377 T HA -0.078 4.295 4.350 0.038 0.000 0.267 377 T C 1.334 175.839 174.700 -0.326 0.000 1.039 377 T CA 1.654 63.516 62.100 -0.397 0.000 1.142 377 T CB -0.563 67.785 68.868 -0.868 0.000 0.866 377 T HN 0.686 nan 8.240 nan 0.000 0.444 378 D N 1.218 121.481 120.400 -0.227 0.000 2.149 378 D HA -0.090 4.573 4.640 0.038 0.000 0.198 378 D C 1.939 178.079 176.300 -0.268 0.000 0.990 378 D CA 0.947 54.885 54.000 -0.103 0.000 0.839 378 D CB -0.371 40.480 40.800 0.086 0.000 0.948 378 D HN 0.285 nan 8.370 nan 0.000 0.460 379 D N -0.490 119.771 120.400 -0.232 0.000 2.144 379 D HA -0.082 4.581 4.640 0.038 0.000 0.200 379 D C 2.095 178.244 176.300 -0.252 0.000 0.978 379 D CA 0.386 54.232 54.000 -0.258 0.000 0.833 379 D CB -0.407 40.287 40.800 -0.177 0.000 0.961 379 D HN 0.194 nan 8.370 nan 0.000 0.470 380 c N 0.365 118.832 118.600 -0.222 0.000 2.425 380 c HA -0.049 4.544 4.570 0.038 0.000 0.277 380 c C 2.800 176.759 174.090 -0.219 0.000 1.280 380 c CA 0.039 56.244 56.329 -0.207 0.000 1.744 380 c CB -0.905 41.483 42.510 -0.203 0.000 1.989 380 c HN 0.340 nan 8.230 nan 0.000 0.491 381 I N -0.021 120.411 120.570 -0.231 0.000 2.226 381 I HA -0.172 4.021 4.170 0.038 0.000 0.245 381 I C 2.391 178.372 176.117 -0.227 0.000 1.100 381 I CA 1.339 62.529 61.300 -0.184 0.000 1.374 381 I CB -0.442 37.510 38.000 -0.080 0.000 1.057 381 I HN 0.131 nan 8.210 nan 0.000 0.413 382 V N 1.026 120.705 119.914 -0.391 0.000 2.343 382 V HA -0.277 3.866 4.120 0.038 0.000 0.247 382 V C 2.386 178.347 176.094 -0.222 0.000 1.051 382 V CA 1.670 63.737 62.300 -0.388 0.000 1.036 382 V CB -0.465 31.041 31.823 -0.529 0.000 0.654 382 V HN 0.373 nan 8.190 nan 0.000 0.451 383 L N -0.586 120.517 121.223 -0.199 0.000 2.083 383 L HA -0.161 4.201 4.340 0.038 0.000 0.209 383 L C 2.451 179.248 176.870 -0.121 0.000 1.083 383 L CA 1.139 55.893 54.840 -0.143 0.000 0.752 383 L CB -0.571 41.408 42.059 -0.134 0.000 0.899 383 L HN 0.208 nan 8.230 nan 0.000 0.433 384 V N 0.009 119.842 119.914 -0.135 0.000 2.358 384 V HA -0.281 3.862 4.120 0.038 0.000 0.246 384 V C 2.370 178.415 176.094 -0.081 0.000 1.047 384 V CA 1.562 63.795 62.300 -0.112 0.000 1.035 384 V CB -0.340 31.406 31.823 -0.128 0.000 0.658 384 V HN 0.344 nan 8.190 nan 0.000 0.452 385 L N -0.476 120.698 121.223 -0.081 0.000 2.083 385 L HA -0.186 4.176 4.340 0.038 0.000 0.209 385 L C 2.479 179.321 176.870 -0.047 0.000 1.083 385 L CA 1.621 56.431 54.840 -0.051 0.000 0.752 385 L CB -0.552 41.486 42.059 -0.034 0.000 0.899 385 L HN 0.278 nan 8.230 nan 0.000 0.433 386 K N -0.236 120.125 120.400 -0.064 0.000 2.432 386 K HA 0.032 4.375 4.320 0.038 0.000 0.196 386 K C 1.245 177.819 176.600 -0.043 0.000 1.038 386 K CA 0.680 56.936 56.287 -0.052 0.000 0.986 386 K CB 0.079 32.542 32.500 -0.063 0.000 0.782 386 K HN 0.452 nan 8.250 nan 0.000 0.485 387 G N 1.708 110.480 108.800 -0.047 0.000 2.141 387 G HA2 -0.270 3.713 3.960 0.038 0.000 0.242 387 G HA3 -0.270 3.713 3.960 0.038 0.000 0.242 387 G C 0.405 175.282 174.900 -0.038 0.000 0.982 387 G CA 0.364 45.442 45.100 -0.037 0.000 0.662 387 G HN 0.430 nan 8.290 nan 0.000 0.527 388 E N -0.295 119.875 120.200 -0.051 0.000 2.400 388 E HA 0.487 4.860 4.350 0.038 0.000 0.195 388 E C 1.256 177.824 176.600 -0.054 0.000 1.012 388 E CA 0.723 57.093 56.400 -0.050 0.000 0.875 388 E CB 0.408 30.074 29.700 -0.056 0.000 0.859 388 E HN 0.834 nan 8.360 nan 0.000 0.498 389 A N 0.209 122.988 122.820 -0.068 0.000 2.527 389 A HA 0.353 4.696 4.320 0.038 0.000 0.293 389 A C -0.503 177.033 177.584 -0.079 0.000 1.117 389 A CA -0.709 51.281 52.037 -0.079 0.000 0.723 389 A CB 1.407 20.336 19.000 -0.118 0.000 1.313 389 A HN -0.121 nan 8.150 nan 0.000 0.411 390 D N -0.207 120.145 120.400 -0.080 0.000 2.394 390 D HA 0.433 5.096 4.640 0.038 0.000 0.226 390 D C 0.592 176.807 176.300 -0.141 0.000 0.990 390 D CA 1.720 55.684 54.000 -0.060 0.000 0.902 390 D CB 0.866 41.678 40.800 0.020 0.000 1.038 390 D HN 0.882 nan 8.370 nan 0.000 0.499 391 A N 0.182 122.817 122.820 -0.309 0.000 2.586 391 A HA 0.657 5.000 4.320 0.038 0.000 0.291 391 A C -1.749 175.181 177.584 -1.090 0.000 1.062 391 A CA -0.761 50.957 52.037 -0.532 0.000 0.666 391 A CB 1.018 19.761 19.000 -0.428 0.000 1.281 391 A HN 0.136 nan 8.150 nan 0.000 0.421 392 L N -1.353 119.294 121.223 -0.959 0.000 2.869 392 L HA 0.763 5.126 4.340 0.038 0.000 0.265 392 L C -1.186 175.510 176.870 -0.290 0.000 1.011 392 L CA -0.956 53.306 54.840 -0.964 0.000 0.913 392 L CB 1.800 43.521 42.059 -0.564 0.000 1.490 392 L HN 0.711 nan 8.230 nan 0.000 0.410 393 N N 0.875 119.585 118.700 0.017 0.000 2.438 393 N HA 0.743 5.505 4.740 0.038 0.000 0.282 393 N C -1.573 174.005 175.510 0.114 0.000 1.037 393 N CA -0.268 52.883 53.050 0.168 0.000 0.942 393 N CB 1.206 39.815 38.487 0.204 0.000 1.136 393 N HN 0.711 nan 8.380 nan 0.000 0.481 394 L N 1.496 122.798 121.223 0.133 0.000 2.370 394 L HA 0.400 4.763 4.340 0.038 0.000 0.266 394 L C -0.244 176.622 176.870 -0.008 0.000 1.002 394 L CA -1.244 53.662 54.840 0.110 0.000 0.818 394 L CB 1.904 44.045 42.059 0.137 0.000 1.325 394 L HN 0.601 nan 8.230 nan 0.000 0.418 395 D N 0.943 121.225 120.400 -0.197 0.000 2.382 395 D HA 0.136 4.799 4.640 0.038 0.000 0.240 395 D C 1.321 177.631 176.300 0.017 0.000 1.146 395 D CA 0.450 54.110 54.000 -0.567 0.000 0.897 395 D CB 1.787 42.319 40.800 -0.446 0.000 1.197 395 D HN 0.613 nan 8.370 nan 0.000 0.432 396 G N 2.144 111.054 108.800 0.184 0.000 2.475 396 G HA2 -0.259 3.724 3.960 0.038 0.000 0.220 396 G HA3 -0.259 3.724 3.960 0.038 0.000 0.220 396 G C 1.390 176.505 174.900 0.357 0.000 1.125 396 G CA 0.776 46.086 45.100 0.350 0.000 0.755 396 G HN 0.639 nan 8.290 nan 0.000 0.565 397 G N -0.240 108.683 108.800 0.205 0.000 2.422 397 G HA2 -0.175 3.808 3.960 0.038 0.000 0.218 397 G HA3 -0.175 3.808 3.960 0.038 0.000 0.218 397 G C 1.564 176.508 174.900 0.073 0.000 1.146 397 G CA 0.940 46.088 45.100 0.080 0.000 0.769 397 G HN 0.454 nan 8.290 nan 0.000 0.547 398 Y N 0.326 120.713 120.300 0.146 0.000 2.395 398 Y HA 0.226 4.800 4.550 0.040 0.000 0.293 398 Y C 2.603 178.570 175.900 0.111 0.000 1.123 398 Y CA -0.322 57.843 58.100 0.108 0.000 1.227 398 Y CB -0.220 38.273 38.460 0.055 0.000 1.012 398 Y HN 0.142 nan 8.280 nan 0.000 0.552 399 I N -1.317 119.427 120.570 0.291 0.000 2.394 399 I HA -0.341 3.852 4.170 0.038 0.000 0.251 399 I C 2.221 178.441 176.117 0.172 0.000 1.136 399 I CA 1.406 62.843 61.300 0.228 0.000 1.425 399 I CB -0.406 37.778 38.000 0.305 0.000 1.079 399 I HN 0.189 nan 8.210 nan 0.000 0.425 400 Y N 1.688 122.060 120.300 0.120 0.000 2.145 400 Y HA -0.295 4.279 4.550 0.040 0.000 0.286 400 Y C 2.684 178.531 175.900 -0.090 0.000 1.145 400 Y CA 2.240 60.373 58.100 0.054 0.000 1.148 400 Y CB -0.417 38.068 38.460 0.043 0.000 0.981 400 Y HN 0.035 nan 8.280 nan 0.000 0.507 401 T N 0.622 115.251 114.554 0.125 0.000 2.674 401 T HA -0.225 4.148 4.350 0.038 0.000 0.265 401 T C 2.097 176.734 174.700 -0.105 0.000 1.039 401 T CA 1.651 63.764 62.100 0.023 0.000 1.150 401 T CB -0.842 68.132 68.868 0.176 0.000 0.864 401 T HN 0.504 nan 8.240 nan 0.000 0.427 402 A N 1.308 124.100 122.820 -0.048 0.000 1.933 402 A HA 0.095 4.438 4.320 0.038 0.000 0.218 402 A C 2.619 180.051 177.584 -0.252 0.000 1.175 402 A CA 1.918 53.908 52.037 -0.077 0.000 0.628 402 A CB -1.362 17.623 19.000 -0.025 0.000 0.814 402 A HN 0.522 nan 8.150 nan 0.000 0.444 403 G N -0.313 108.174 108.800 -0.521 0.000 2.418 403 G HA2 -0.210 3.772 3.960 0.038 0.000 0.217 403 G HA3 -0.210 3.772 3.960 0.038 0.000 0.217 403 G C 1.592 175.903 174.900 -0.982 0.000 1.158 403 G CA 0.950 45.392 45.100 -1.096 0.000 0.771 403 G HN 0.466 nan 8.290 nan 0.000 0.545 404 K N -0.196 119.723 120.400 -0.802 0.000 2.211 404 K HA -0.015 4.328 4.320 0.038 0.000 0.203 404 K C 1.923 178.382 176.600 -0.236 0.000 1.050 404 K CA 0.564 56.592 56.287 -0.432 0.000 0.945 404 K CB -0.305 31.966 32.500 -0.381 0.000 0.732 404 K HN 0.324 nan 8.250 nan 0.000 0.451 405 c N 0.318 118.795 118.600 -0.205 0.000 2.673 405 c HA 0.225 4.817 4.570 0.038 0.000 0.274 405 c C 1.526 175.576 174.090 -0.067 0.000 1.276 405 c CA 0.333 56.609 56.329 -0.087 0.000 1.701 405 c CB -0.831 41.679 42.510 0.001 0.000 1.836 405 c HN 0.742 nan 8.230 nan 0.000 0.596 406 G N 0.348 109.088 108.800 -0.099 0.000 2.218 406 G HA2 -0.171 3.812 3.960 0.038 0.000 0.216 406 G HA3 -0.171 3.812 3.960 0.038 0.000 0.216 406 G C 0.102 174.980 174.900 -0.037 0.000 0.994 406 G CA -0.369 44.703 45.100 -0.046 0.000 0.637 406 G HN 0.445 nan 8.290 nan 0.000 0.505 407 L N 1.288 122.472 121.223 -0.066 0.000 2.436 407 L HA 0.616 4.979 4.340 0.038 0.000 0.265 407 L C 1.021 177.881 176.870 -0.017 0.000 1.168 407 L CA -0.493 54.322 54.840 -0.042 0.000 0.815 407 L CB 1.248 43.276 42.059 -0.052 0.000 1.109 407 L HN 0.366 nan 8.230 nan 0.000 0.462 408 V N -0.251 119.671 119.914 0.012 0.000 2.823 408 V HA 0.621 4.764 4.120 0.038 0.000 0.312 408 V C -2.593 173.513 176.094 0.021 0.000 1.072 408 V CA -2.337 59.991 62.300 0.047 0.000 0.937 408 V CB 1.671 33.527 31.823 0.055 0.000 1.013 408 V HN 0.541 nan 8.190 nan 0.000 0.430 409 P HA 0.311 nan 4.420 nan 0.000 0.275 409 P C 0.182 177.457 177.300 -0.041 0.000 1.227 409 P CA 0.025 63.073 63.100 -0.086 0.000 0.781 409 P CB 1.994 33.524 31.700 -0.284 0.000 0.906 410 V N 2.880 122.785 119.914 -0.014 0.000 2.950 410 V HA 0.217 4.359 4.120 0.038 0.000 0.231 410 V C 0.861 176.987 176.094 0.053 0.000 1.205 410 V CA 0.784 63.108 62.300 0.041 0.000 1.239 410 V CB -0.109 31.764 31.823 0.083 0.000 1.050 410 V HN 0.378 nan 8.190 nan 0.000 0.498 411 L N -0.295 120.974 121.223 0.077 0.000 2.409 411 L HA 0.847 5.209 4.340 0.038 0.000 0.262 411 L C -0.819 176.108 176.870 0.094 0.000 0.992 411 L CA -0.583 54.316 54.840 0.098 0.000 0.817 411 L CB 2.132 44.285 42.059 0.155 0.000 1.350 411 L HN 0.191 nan 8.230 nan 0.000 0.411 412 A N 1.158 124.037 122.820 0.098 0.000 2.355 412 A HA 0.565 4.908 4.320 0.038 0.000 0.324 412 A C -0.587 177.075 177.584 0.130 0.000 1.117 412 A CA -0.567 51.556 52.037 0.143 0.000 0.785 412 A CB 0.953 20.087 19.000 0.223 0.000 1.254 412 A HN 0.745 nan 8.150 nan 0.000 0.453 413 E N 1.278 121.571 120.200 0.155 0.000 2.465 413 E HA 0.005 4.378 4.350 0.038 0.000 0.260 413 E C -0.716 175.889 176.600 0.009 0.000 0.980 413 E CA 0.311 56.737 56.400 0.044 0.000 0.927 413 E CB 0.346 30.085 29.700 0.065 0.000 0.934 413 E HN 0.457 nan 8.360 nan 0.000 0.459 414 N N 2.613 121.265 118.700 -0.079 0.000 2.354 414 N HA 0.207 4.970 4.740 0.038 0.000 0.287 414 N C -0.940 174.496 175.510 -0.123 0.000 1.016 414 N CA -0.577 52.429 53.050 -0.073 0.000 0.871 414 N CB 1.074 39.525 38.487 -0.061 0.000 1.299 414 N HN 0.401 nan 8.380 nan 0.000 0.482 415 R N 0.604 121.045 120.500 -0.098 0.000 2.810 415 R HA 0.602 4.965 4.340 0.038 0.000 0.245 415 R C -0.375 175.873 176.300 -0.087 0.000 1.168 415 R CA -0.902 55.128 56.100 -0.116 0.000 1.096 415 R CB 0.694 30.918 30.300 -0.127 0.000 1.259 415 R HN -0.013 nan 8.270 nan 0.000 0.518 416 K N 0.959 121.304 120.400 -0.091 0.000 2.527 416 K HA 0.068 4.411 4.320 0.038 0.000 0.278 416 K C -0.439 176.123 176.600 -0.063 0.000 0.981 416 K CA 0.615 56.858 56.287 -0.074 0.000 1.009 416 K CB 0.497 32.947 32.500 -0.084 0.000 0.895 416 K HN 0.777 nan 8.250 nan 0.000 0.493 417 S N -0.297 115.380 115.700 -0.039 0.000 2.579 417 S HA 0.409 4.902 4.470 0.038 0.000 0.272 417 S C 0.477 175.059 174.600 -0.030 0.000 1.141 417 S CA -0.214 57.972 58.200 -0.024 0.000 0.843 417 S CB 1.581 64.805 63.200 0.041 0.000 1.122 417 S HN 0.422 nan 8.310 nan 0.000 0.468 418 S N 1.126 116.797 115.700 -0.048 0.000 2.421 418 S HA 0.237 4.729 4.470 0.038 0.000 0.224 418 S C 0.729 175.287 174.600 -0.071 0.000 1.035 418 S CA 0.047 58.211 58.200 -0.060 0.000 0.953 418 S CB -0.429 62.726 63.200 -0.075 0.000 0.810 418 S HN 0.775 nan 8.310 nan 0.000 0.497 419 K N 0.301 120.637 120.400 -0.107 0.000 2.127 419 K HA 0.243 4.586 4.320 0.038 0.000 0.240 419 K C -0.322 176.167 176.600 -0.186 0.000 1.024 419 K CA -0.227 55.914 56.287 -0.242 0.000 0.918 419 K CB 0.180 32.411 32.500 -0.448 0.000 1.108 419 K HN 0.404 nan 8.250 nan 0.000 0.485 420 H N -1.427 117.629 119.070 -0.024 0.000 3.010 420 H HA -0.196 4.382 4.556 0.037 0.000 0.272 420 H C 1.097 176.414 175.328 -0.019 0.000 1.151 420 H CA 0.883 56.919 56.048 -0.019 0.000 1.159 420 H CB -2.117 27.635 29.762 -0.017 0.000 1.295 420 H HN 0.676 nan 8.280 nan 0.000 0.344 421 S N -1.362 114.364 115.700 0.043 0.000 2.420 421 S HA -0.228 4.264 4.470 0.038 0.000 0.237 421 S C 2.101 176.714 174.600 0.021 0.000 1.023 421 S CA 1.290 59.504 58.200 0.024 0.000 0.991 421 S CB -0.093 63.102 63.200 -0.007 0.000 0.792 421 S HN 0.517 nan 8.310 nan 0.000 0.488 422 S N 1.563 117.276 115.700 0.022 0.000 2.406 422 S HA 0.216 4.709 4.470 0.038 0.000 0.228 422 S C 0.807 175.419 174.600 0.021 0.000 1.020 422 S CA 0.261 58.471 58.200 0.016 0.000 0.965 422 S CB -0.486 62.722 63.200 0.013 0.000 0.798 422 S HN 0.438 nan 8.310 nan 0.000 0.488 423 L N 2.317 123.561 121.223 0.036 0.000 2.426 423 L HA 0.181 4.544 4.340 0.038 0.000 0.271 423 L C 0.353 177.234 176.870 0.019 0.000 1.169 423 L CA -0.384 54.474 54.840 0.029 0.000 0.836 423 L CB 0.350 42.432 42.059 0.039 0.000 1.112 423 L HN 0.141 nan 8.230 nan 0.000 0.465 424 D N 0.717 121.124 120.400 0.011 0.000 2.399 424 D HA -0.035 4.628 4.640 0.038 0.000 0.241 424 D C 0.960 177.261 176.300 0.002 0.000 1.133 424 D CA -0.110 53.894 54.000 0.007 0.000 0.890 424 D CB 1.207 42.012 40.800 0.007 0.000 1.201 424 D HN 0.616 nan 8.370 nan 0.000 0.432 425 c N 2.763 121.361 118.600 -0.003 0.000 2.401 425 c HA -0.157 4.436 4.570 0.038 0.000 0.276 425 c C 2.478 176.562 174.090 -0.010 0.000 1.233 425 c CA 0.927 57.248 56.329 -0.012 0.000 1.753 425 c CB -0.932 41.567 42.510 -0.018 0.000 2.029 425 c HN 0.614 nan 8.230 nan 0.000 0.478 426 V N 0.728 120.643 119.914 0.002 0.000 2.720 426 V HA -0.146 3.997 4.120 0.038 0.000 0.256 426 V C 2.154 178.255 176.094 0.012 0.000 1.082 426 V CA 1.925 64.232 62.300 0.013 0.000 1.101 426 V CB -0.565 31.273 31.823 0.024 0.000 0.693 426 V HN 0.624 nan 8.190 nan 0.000 0.479 427 L N -1.152 120.074 121.223 0.005 0.000 2.590 427 L HA 0.199 4.561 4.340 0.038 0.000 0.227 427 L C 1.425 178.284 176.870 -0.018 0.000 1.099 427 L CA 0.034 54.876 54.840 0.002 0.000 0.872 427 L CB 0.054 42.118 42.059 0.007 0.000 1.088 427 L HN 0.155 nan 8.230 nan 0.000 0.479 428 R N 2.057 122.536 120.500 -0.034 0.000 2.537 428 R HA 0.146 4.509 4.340 0.038 0.000 0.280 428 R C -2.266 173.955 176.300 -0.132 0.000 1.058 428 R CA -1.462 54.586 56.100 -0.088 0.000 1.057 428 R CB 0.528 30.785 30.300 -0.071 0.000 0.973 428 R HN -0.153 nan 8.270 nan 0.000 0.438 429 P HA 0.000 nan 4.420 nan 0.000 0.269 429 P C -0.654 176.532 177.300 -0.190 0.000 1.209 429 P CA -0.007 62.969 63.100 -0.206 0.000 0.776 429 P CB 0.735 32.262 31.700 -0.289 0.000 0.876 430 T N -1.306 113.203 114.554 -0.076 0.000 2.868 430 T HA 0.212 4.585 4.350 0.038 0.000 0.292 430 T C 0.729 175.395 174.700 -0.057 0.000 1.028 430 T CA -0.334 61.744 62.100 -0.037 0.000 1.059 430 T CB 1.014 69.911 68.868 0.048 0.000 0.991 430 T HN 0.386 nan 8.240 nan 0.000 0.531 431 E N 0.598 120.778 120.200 -0.033 0.000 2.372 431 E HA 0.360 4.733 4.350 0.038 0.000 0.201 431 E C 1.061 177.627 176.600 -0.057 0.000 0.938 431 E CA 0.112 56.494 56.400 -0.031 0.000 0.944 431 E CB 0.369 30.067 29.700 -0.004 0.000 0.937 431 E HN 1.094 nan 8.360 nan 0.000 0.495 432 G N 1.403 110.183 108.800 -0.034 0.000 2.699 432 G HA2 -0.201 3.782 3.960 0.038 0.000 0.686 432 G HA3 -0.201 3.782 3.960 0.038 0.000 0.686 432 G C -0.813 174.069 174.900 -0.031 0.000 1.301 432 G CA -0.375 44.675 45.100 -0.083 0.000 0.816 432 G HN 0.210 nan 8.290 nan 0.000 0.595 433 Y N -1.783 118.447 120.300 -0.118 0.000 2.587 433 Y HA 0.841 5.411 4.550 0.034 0.000 0.337 433 Y C 0.328 176.134 175.900 -0.156 0.000 1.065 433 Y CA -1.870 56.145 58.100 -0.142 0.000 1.126 433 Y CB 1.322 39.691 38.460 -0.152 0.000 1.279 433 Y HN 0.540 nan 8.280 nan 0.000 0.489 434 L N 2.864 124.087 121.223 0.000 0.000 2.264 434 L HA 0.648 5.011 4.340 0.038 0.000 0.289 434 L C 0.066 176.973 176.870 0.061 0.000 1.044 434 L CA -1.078 53.703 54.840 -0.099 0.000 0.807 434 L CB 1.243 43.228 42.059 -0.123 0.000 1.192 434 L HN 0.903 nan 8.230 nan 0.000 0.425 435 A N 4.489 127.335 122.820 0.043 0.000 2.362 435 A HA 0.606 4.949 4.320 0.038 0.000 0.276 435 A C -0.091 177.599 177.584 0.176 0.000 1.153 435 A CA -0.400 51.727 52.037 0.150 0.000 0.813 435 A CB 0.572 19.635 19.000 0.105 0.000 1.081 435 A HN 0.575 nan 8.150 nan 0.000 0.507 436 V N -0.744 119.293 119.914 0.205 0.000 3.074 436 V HA 0.958 5.101 4.120 0.038 0.000 0.314 436 V C 0.027 176.269 176.094 0.247 0.000 1.117 436 V CA -0.589 61.829 62.300 0.197 0.000 1.014 436 V CB 1.546 33.458 31.823 0.148 0.000 1.057 436 V HN 1.550 nan 8.190 nan 0.000 0.438 437 A N 1.893 124.850 122.820 0.228 0.000 2.287 437 A HA 0.861 5.204 4.320 0.038 0.000 0.317 437 A C -0.669 176.960 177.584 0.075 0.000 1.220 437 A CA -0.606 51.524 52.037 0.155 0.000 0.835 437 A CB 1.190 20.425 19.000 0.392 0.000 1.180 437 A HN 1.310 nan 8.150 nan 0.000 0.500 438 V N 3.186 123.096 119.914 -0.007 0.000 2.555 438 V HA 0.719 4.862 4.120 0.038 0.000 0.302 438 V C 0.110 176.256 176.094 0.087 0.000 1.038 438 V CA -0.456 61.898 62.300 0.090 0.000 0.887 438 V CB 1.352 33.268 31.823 0.155 0.000 0.991 438 V HN 1.150 nan 8.190 nan 0.000 0.434 439 V N 0.925 120.932 119.914 0.154 0.000 3.160 439 V HA 0.722 4.864 4.120 0.038 0.000 0.310 439 V C -0.684 175.488 176.094 0.130 0.000 1.181 439 V CA -1.199 61.165 62.300 0.107 0.000 1.047 439 V CB 2.313 34.163 31.823 0.045 0.000 1.068 439 V HN 0.650 nan 8.190 nan 0.000 0.441 440 K N 1.477 121.866 120.400 -0.017 0.000 2.322 440 K HA 0.254 4.597 4.320 0.038 0.000 0.283 440 K C 0.860 177.380 176.600 -0.133 0.000 1.042 440 K CA -0.096 56.067 56.287 -0.206 0.000 0.958 440 K CB 1.528 33.886 32.500 -0.238 0.000 0.984 440 K HN 0.878 nan 8.250 nan 0.000 0.473 441 K N 2.493 122.796 120.400 -0.162 0.000 2.089 441 K HA -0.239 4.104 4.320 0.038 0.000 0.210 441 K C 1.614 178.167 176.600 -0.078 0.000 1.048 441 K CA 1.868 58.102 56.287 -0.088 0.000 0.926 441 K CB -0.027 32.419 32.500 -0.091 0.000 0.714 441 K HN 0.647 nan 8.250 nan 0.000 0.448 442 A N 1.246 124.000 122.820 -0.109 0.000 2.076 442 A HA -0.145 4.198 4.320 0.038 0.000 0.220 442 A C 1.182 178.730 177.584 -0.061 0.000 1.160 442 A CA 1.113 53.100 52.037 -0.083 0.000 0.653 442 A CB -0.410 18.531 19.000 -0.098 0.000 0.801 442 A HN 0.343 nan 8.150 nan 0.000 0.455 443 N N 1.686 120.349 118.700 -0.061 0.000 2.895 443 N HA 0.101 4.864 4.740 0.038 0.000 0.277 443 N C -0.762 174.735 175.510 -0.022 0.000 1.185 443 N CA 0.084 53.110 53.050 -0.040 0.000 1.106 443 N CB -0.202 38.261 38.487 -0.041 0.000 1.422 443 N HN 0.539 nan 8.380 nan 0.000 0.521 444 E N -0.460 119.729 120.200 -0.019 0.000 2.390 444 E HA 0.291 4.664 4.350 0.038 0.000 0.261 444 E C 1.035 177.636 176.600 0.001 0.000 1.076 444 E CA 0.064 56.459 56.400 -0.008 0.000 0.905 444 E CB 0.582 30.275 29.700 -0.010 0.000 0.984 444 E HN 0.517 nan 8.360 nan 0.000 0.427 445 G N 1.598 110.405 108.800 0.011 0.000 2.189 445 G HA2 -0.301 3.682 3.960 0.038 0.000 0.267 445 G HA3 -0.301 3.682 3.960 0.038 0.000 0.267 445 G C -0.008 174.906 174.900 0.024 0.000 0.975 445 G CA 0.367 45.477 45.100 0.017 0.000 0.644 445 G HN 0.378 nan 8.290 nan 0.000 0.537 446 L N 2.671 123.909 121.223 0.026 0.000 2.313 446 L HA 0.700 5.063 4.340 0.038 0.000 0.282 446 L C 0.800 177.711 176.870 0.068 0.000 1.092 446 L CA 0.808 55.670 54.840 0.037 0.000 0.831 446 L CB 0.875 42.950 42.059 0.027 0.000 1.159 446 L HN 0.572 nan 8.230 nan 0.000 0.442 447 T N 0.632 115.239 114.554 0.089 0.000 2.804 447 T HA 0.170 4.543 4.350 0.038 0.000 0.290 447 T C 0.708 175.531 174.700 0.204 0.000 1.099 447 T CA -0.568 61.621 62.100 0.149 0.000 1.011 447 T CB 0.283 69.234 68.868 0.139 0.000 1.291 447 T HN 0.718 nan 8.240 nan 0.000 0.523 448 W N 1.396 122.754 121.300 0.097 0.000 2.321 448 W HA -0.194 4.488 4.660 0.036 0.000 0.306 448 W C 0.994 177.594 176.519 0.135 0.000 1.217 448 W CA 1.887 59.310 57.345 0.130 0.000 1.257 448 W CB -0.315 29.206 29.460 0.103 0.000 1.145 448 W HN 0.673 nan 8.180 nan 0.000 0.509 449 N N 0.096 118.896 118.700 0.167 0.000 2.521 449 N HA -0.094 4.669 4.740 0.038 0.000 0.188 449 N C 1.056 176.570 175.510 0.007 0.000 1.146 449 N CA 1.360 54.451 53.050 0.069 0.000 0.893 449 N CB -0.086 38.474 38.487 0.122 0.000 0.975 449 N HN 0.099 nan 8.380 nan 0.000 0.451 450 S N -0.631 115.069 115.700 0.001 0.000 2.651 450 S HA 0.307 4.800 4.470 0.038 0.000 0.246 450 S C 1.269 175.839 174.600 -0.050 0.000 1.039 450 S CA -0.497 57.688 58.200 -0.025 0.000 1.013 450 S CB -0.297 62.901 63.200 -0.002 0.000 0.861 450 S HN 0.081 nan 8.310 nan 0.000 0.485 451 L N 0.423 121.604 121.223 -0.070 0.000 2.313 451 L HA 0.179 4.542 4.340 0.038 0.000 0.214 451 L C 1.318 178.065 176.870 -0.204 0.000 1.119 451 L CA 0.422 55.258 54.840 -0.006 0.000 0.809 451 L CB -0.275 41.823 42.059 0.064 0.000 0.933 451 L HN 0.290 nan 8.230 nan 0.000 0.449 452 K N 0.974 121.067 120.400 -0.511 0.000 2.530 452 K HA -0.170 4.173 4.320 0.038 0.000 0.280 452 K C 0.285 176.596 176.600 -0.483 0.000 1.004 452 K CA 0.703 56.413 56.287 -0.962 0.000 1.071 452 K CB 0.143 32.228 32.500 -0.692 0.000 0.876 452 K HN 0.090 nan 8.250 nan 0.000 0.487 453 D N 1.163 121.284 120.400 -0.465 0.000 3.046 453 D HA -0.183 4.480 4.640 0.038 0.000 0.210 453 D C -0.363 175.920 176.300 -0.028 0.000 1.124 453 D CA 1.147 55.041 54.000 -0.177 0.000 0.986 453 D CB -0.384 40.329 40.800 -0.146 0.000 1.118 453 D HN 0.539 nan 8.370 nan 0.000 0.416 454 K N 0.409 120.845 120.400 0.060 0.000 2.488 454 K HA 0.446 4.789 4.320 0.038 0.000 0.255 454 K C 0.817 177.536 176.600 0.198 0.000 1.036 454 K CA -0.299 56.059 56.287 0.119 0.000 0.990 454 K CB 0.778 33.346 32.500 0.115 0.000 1.304 454 K HN -0.030 nan 8.250 nan 0.000 0.505 455 K N 1.104 121.546 120.400 0.070 0.000 2.235 455 K HA 0.266 4.609 4.320 0.038 0.000 0.266 455 K C -0.449 176.046 176.600 -0.175 0.000 0.980 455 K CA -0.399 55.884 56.287 -0.007 0.000 0.849 455 K CB 1.529 34.013 32.500 -0.028 0.000 1.098 455 K HN 0.658 nan 8.250 nan 0.000 0.445 456 S N 0.600 116.132 115.700 -0.278 0.000 2.568 456 S HA 0.557 5.050 4.470 0.038 0.000 0.302 456 S C -0.454 174.010 174.600 -0.227 0.000 1.082 456 S CA -0.845 57.065 58.200 -0.482 0.000 1.009 456 S CB 1.130 63.669 63.200 -1.102 0.000 1.069 456 S HN 0.590 nan 8.310 nan 0.000 0.500 457 c N 3.251 121.656 118.600 -0.325 0.000 2.340 457 c HA 0.648 5.241 4.570 0.038 0.000 0.323 457 c C -0.243 173.746 174.090 -0.169 0.000 1.260 457 c CA -0.585 55.647 56.329 -0.161 0.000 1.464 457 c CB -0.522 41.870 42.510 -0.197 0.000 2.156 457 c HN 0.893 nan 8.230 nan 0.000 0.476 458 H N 1.089 120.258 119.070 0.166 0.000 2.622 458 H HA 0.286 4.867 4.556 0.042 0.000 0.363 458 H C 0.930 176.338 175.328 0.134 0.000 1.151 458 H CA -0.061 56.138 56.048 0.252 0.000 1.184 458 H CB 2.098 32.071 29.762 0.352 0.000 1.643 458 H HN 0.692 nan 8.280 nan 0.000 0.531 459 T N -0.105 114.561 114.554 0.187 0.000 2.737 459 T HA 0.210 4.582 4.350 0.038 0.000 0.265 459 T C 0.814 175.442 174.700 -0.119 0.000 1.038 459 T CA 0.720 62.779 62.100 -0.069 0.000 1.144 459 T CB 0.221 68.945 68.868 -0.240 0.000 0.866 459 T HN 0.713 nan 8.240 nan 0.000 0.434 460 A N -0.289 122.544 122.820 0.020 0.000 2.581 460 A HA 0.554 4.897 4.320 0.038 0.000 0.294 460 A C -0.712 176.815 177.584 -0.094 0.000 1.035 460 A CA -0.839 51.220 52.037 0.036 0.000 0.684 460 A CB 0.674 19.765 19.000 0.150 0.000 1.282 460 A HN 0.282 nan 8.150 nan 0.000 0.417 461 V N 2.182 121.880 119.914 -0.361 0.000 2.788 461 V HA 0.250 4.392 4.120 0.038 0.000 0.307 461 V C 0.956 176.725 176.094 -0.540 0.000 1.069 461 V CA 2.003 63.725 62.300 -0.964 0.000 1.173 461 V CB 0.550 31.763 31.823 -1.017 0.000 0.925 461 V HN 1.112 nan 8.190 nan 0.000 0.492 462 D N 0.872 120.924 120.400 -0.581 0.000 2.911 462 D HA -0.146 4.517 4.640 0.038 0.000 0.199 462 D C 0.590 176.731 176.300 -0.265 0.000 1.041 462 D CA 1.247 55.109 54.000 -0.230 0.000 1.013 462 D CB -0.499 40.193 40.800 -0.179 0.000 1.093 462 D HN 0.703 nan 8.370 nan 0.000 0.431 463 R N 0.013 120.400 120.500 -0.189 0.000 2.532 463 R HA 0.491 4.854 4.340 0.038 0.000 0.272 463 R C 1.561 177.907 176.300 0.077 0.000 1.032 463 R CA 0.008 55.998 56.100 -0.183 0.000 1.089 463 R CB 0.593 30.790 30.300 -0.172 0.000 1.098 463 R HN -0.077 nan 8.270 nan 0.000 0.526 464 T N 1.038 115.670 114.554 0.129 0.000 2.614 464 T HA -0.189 4.183 4.350 0.038 0.000 0.263 464 T C 1.753 176.558 174.700 0.176 0.000 1.055 464 T CA 1.864 64.072 62.100 0.179 0.000 1.162 464 T CB -0.197 68.721 68.868 0.083 0.000 0.863 464 T HN 0.733 nan 8.240 nan 0.000 0.414 465 A N 0.870 123.854 122.820 0.274 0.000 2.016 465 A HA 0.312 4.655 4.320 0.038 0.000 0.217 465 A C 2.465 180.226 177.584 0.296 0.000 1.162 465 A CA 1.423 53.641 52.037 0.302 0.000 0.662 465 A CB -0.889 18.400 19.000 0.481 0.000 0.812 465 A HN 0.523 nan 8.150 nan 0.000 0.450 466 G N -2.944 106.025 108.800 0.283 0.000 2.623 466 G HA2 0.053 4.036 3.960 0.038 0.000 0.214 466 G HA3 0.053 4.036 3.960 0.038 0.000 0.214 466 G C 1.120 176.295 174.900 0.459 0.000 1.138 466 G CA 0.836 46.144 45.100 0.347 0.000 0.794 466 G HN 0.599 nan 8.290 nan 0.000 0.535 467 W N -0.480 120.860 121.300 0.067 0.000 5.276 467 W HA 0.056 4.741 4.660 0.041 0.000 0.176 467 W C 1.246 177.711 176.519 -0.090 0.000 1.298 467 W CA 0.142 57.470 57.345 -0.028 0.000 2.054 467 W CB -0.294 29.112 29.460 -0.090 0.000 0.717 467 W HN 0.033 nan 8.180 nan 0.000 1.057 468 N N 1.690 120.460 118.700 0.116 0.000 2.104 468 N HA -0.170 4.593 4.740 0.038 0.000 0.190 468 N C 1.512 176.989 175.510 -0.054 0.000 1.024 468 N CA 2.134 55.193 53.050 0.015 0.000 0.853 468 N CB -0.583 37.994 38.487 0.150 0.000 1.008 468 N HN 0.108 nan 8.380 nan 0.000 0.424 469 I N 1.372 121.944 120.570 0.003 0.000 2.162 469 I HA -0.098 4.095 4.170 0.038 0.000 0.238 469 I C -0.671 175.392 176.117 -0.091 0.000 1.076 469 I CA 1.091 62.383 61.300 -0.013 0.000 1.353 469 I CB -2.336 35.672 38.000 0.013 0.000 1.063 469 I HN 0.053 nan 8.210 nan 0.000 0.408 470 P HA -0.112 nan 4.420 nan 0.000 0.216 470 P C 1.924 179.037 177.300 -0.313 0.000 1.153 470 P CA 1.436 64.388 63.100 -0.247 0.000 0.844 470 P CB -0.129 31.071 31.700 -0.833 0.000 0.787 471 M N -0.696 118.592 119.600 -0.521 0.000 2.229 471 M HA 0.037 4.540 4.480 0.038 0.000 0.264 471 M C 2.323 178.395 176.300 -0.380 0.000 1.063 471 M CA 1.615 56.544 55.300 -0.620 0.000 1.114 471 M CB -2.258 29.610 32.600 -1.219 0.000 1.387 471 M HN -0.014 nan 8.290 nan 0.000 0.420 472 G N 0.304 108.935 108.800 -0.282 0.000 2.418 472 G HA2 -0.155 3.828 3.960 0.038 0.000 0.217 472 G HA3 -0.155 3.828 3.960 0.038 0.000 0.217 472 G C 1.716 176.555 174.900 -0.102 0.000 1.158 472 G CA 0.473 45.478 45.100 -0.158 0.000 0.771 472 G HN 0.396 nan 8.290 nan 0.000 0.545 473 L N -0.083 121.100 121.223 -0.067 0.000 2.046 473 L HA 0.006 4.369 4.340 0.038 0.000 0.208 473 L C 2.837 179.711 176.870 0.007 0.000 1.077 473 L CA 0.688 55.539 54.840 0.017 0.000 0.747 473 L CB -0.282 41.850 42.059 0.121 0.000 0.896 473 L HN 0.190 nan 8.230 nan 0.000 0.432 474 I N -1.216 119.282 120.570 -0.120 0.000 2.252 474 I HA -0.247 3.946 4.170 0.038 0.000 0.245 474 I C 2.408 178.344 176.117 -0.303 0.000 1.102 474 I CA 0.847 61.932 61.300 -0.358 0.000 1.385 474 I CB -0.118 37.445 38.000 -0.728 0.000 1.064 474 I HN -0.014 nan 8.210 nan 0.000 0.414 475 V N 1.122 120.915 119.914 -0.203 0.000 2.295 475 V HA -0.290 3.853 4.120 0.038 0.000 0.246 475 V C 2.153 178.203 176.094 -0.073 0.000 1.049 475 V CA 2.005 64.240 62.300 -0.108 0.000 1.024 475 V CB -0.781 31.019 31.823 -0.039 0.000 0.648 475 V HN 0.438 nan 8.190 nan 0.000 0.447 476 N N 0.657 119.322 118.700 -0.058 0.000 2.058 476 N HA -0.208 4.555 4.740 0.038 0.000 0.191 476 N C 1.942 177.441 175.510 -0.017 0.000 1.037 476 N CA 1.904 54.937 53.050 -0.029 0.000 0.848 476 N CB -0.467 38.009 38.487 -0.019 0.000 1.021 476 N HN 0.781 nan 8.380 nan 0.000 0.422 477 Q N -0.317 119.477 119.800 -0.010 0.000 2.378 477 Q HA -0.006 4.357 4.340 0.038 0.000 0.205 477 Q C 1.132 177.129 176.000 -0.005 0.000 0.954 477 Q CA 1.494 57.307 55.803 0.017 0.000 0.901 477 Q CB -0.255 28.534 28.738 0.084 0.000 0.981 477 Q HN 0.420 nan 8.270 nan 0.000 0.483 478 T N -4.191 110.332 114.554 -0.050 0.000 3.037 478 T HA 0.340 4.713 4.350 0.038 0.000 0.252 478 T C 1.392 176.081 174.700 -0.019 0.000 1.073 478 T CA 0.393 62.474 62.100 -0.031 0.000 1.091 478 T CB 0.360 69.199 68.868 -0.049 0.000 0.935 478 T HN 0.537 nan 8.240 nan 0.000 0.488 479 G N 0.886 109.670 108.800 -0.026 0.000 2.176 479 G HA2 -0.163 3.819 3.960 0.038 0.000 0.252 479 G HA3 -0.163 3.819 3.960 0.038 0.000 0.252 479 G C 0.032 174.922 174.900 -0.017 0.000 1.024 479 G CA 0.380 45.471 45.100 -0.015 0.000 0.755 479 G HN 1.196 nan 8.290 nan 0.000 0.507 480 S N -2.164 113.520 115.700 -0.025 0.000 2.546 480 S HA 0.514 5.007 4.470 0.038 0.000 0.274 480 S C 0.797 175.376 174.600 -0.035 0.000 1.121 480 S CA 0.142 58.325 58.200 -0.028 0.000 0.887 480 S CB 1.306 64.492 63.200 -0.024 0.000 1.094 480 S HN 0.677 nan 8.310 nan 0.000 0.474 481 c N 3.387 121.957 118.600 -0.049 0.000 2.673 481 c HA 0.480 5.072 4.570 0.038 0.000 0.274 481 c C 1.757 175.698 174.090 -0.248 0.000 1.276 481 c CA 0.346 56.635 56.329 -0.066 0.000 1.701 481 c CB -1.704 40.776 42.510 -0.050 0.000 1.836 481 c HN 0.844 nan 8.230 nan 0.000 0.596 482 A N 0.823 123.525 122.820 -0.195 0.000 3.033 482 A HA 0.321 4.664 4.320 0.038 0.000 0.250 482 A C 1.069 178.527 177.584 -0.211 0.000 1.633 482 A CA -0.375 51.508 52.037 -0.257 0.000 1.290 482 A CB -1.128 17.801 19.000 -0.119 0.000 1.048 482 A HN 0.722 nan 8.150 nan 0.000 0.648 483 F N -0.073 119.867 119.950 -0.015 0.000 2.449 483 F HA -0.154 4.396 4.527 0.038 0.000 0.299 483 F C 1.489 177.332 175.800 0.070 0.000 1.092 483 F CA 0.764 58.733 58.000 -0.051 0.000 1.446 483 F CB -0.338 38.566 39.000 -0.160 0.000 1.084 483 F HN 0.449 nan 8.300 nan 0.000 0.567 484 D N 0.659 121.075 120.400 0.027 0.000 2.347 484 D HA -0.115 4.548 4.640 0.038 0.000 0.213 484 D C 1.118 177.503 176.300 0.142 0.000 0.985 484 D CA 0.615 54.728 54.000 0.187 0.000 0.879 484 D CB -0.460 40.373 40.800 0.056 0.000 0.919 484 D HN 0.561 nan 8.370 nan 0.000 0.526 485 E N -1.308 118.944 120.200 0.086 0.000 2.498 485 E HA 0.118 4.490 4.350 0.038 0.000 0.203 485 E C 0.791 177.436 176.600 0.074 0.000 1.013 485 E CA -0.412 56.028 56.400 0.067 0.000 0.927 485 E CB 0.121 29.830 29.700 0.014 0.000 1.012 485 E HN 0.089 nan 8.360 nan 0.000 0.482 486 F N 0.625 120.530 119.950 -0.075 0.000 2.098 486 F HA 0.040 4.586 4.527 0.033 0.000 0.294 486 F C 0.457 176.098 175.800 -0.265 0.000 1.107 486 F CA 0.914 58.767 58.000 -0.244 0.000 1.234 486 F CB 0.243 38.981 39.000 -0.436 0.000 1.002 486 F HN -0.188 nan 8.300 nan 0.000 0.472 487 F N 0.410 120.461 119.950 0.167 0.000 2.375 487 F HA 0.200 4.746 4.527 0.031 0.000 0.333 487 F C 1.770 177.595 175.800 0.042 0.000 1.104 487 F CA -0.104 57.940 58.000 0.075 0.000 1.149 487 F CB 0.834 39.970 39.000 0.227 0.000 1.190 487 F HN -0.066 nan 8.300 nan 0.000 0.533 488 S N 0.746 116.561 115.700 0.192 0.000 2.368 488 S HA -0.021 4.472 4.470 0.038 0.000 0.224 488 S C 0.277 174.957 174.600 0.133 0.000 1.029 488 S CA 0.659 58.923 58.200 0.107 0.000 0.988 488 S CB -0.196 63.037 63.200 0.055 0.000 0.838 488 S HN 0.726 nan 8.310 nan 0.000 0.462 489 Q N -0.452 119.443 119.800 0.159 0.000 2.377 489 Q HA 0.714 5.076 4.340 0.038 0.000 0.279 489 Q C -1.624 174.466 176.000 0.151 0.000 1.049 489 Q CA -0.534 55.351 55.803 0.135 0.000 0.825 489 Q CB 2.567 31.353 28.738 0.081 0.000 1.401 489 Q HN 0.295 nan 8.270 nan 0.000 0.404 490 S N 0.049 115.844 115.700 0.159 0.000 2.638 490 S HA 0.541 5.033 4.470 0.038 0.000 0.274 490 S C -1.642 173.055 174.600 0.162 0.000 1.157 490 S CA -0.603 57.700 58.200 0.173 0.000 0.826 490 S CB 1.846 65.219 63.200 0.289 0.000 1.139 490 S HN 0.707 nan 8.310 nan 0.000 0.474 491 c N 2.353 121.065 118.600 0.187 0.000 2.321 491 c HA 0.839 5.432 4.570 0.038 0.000 0.323 491 c C -0.209 174.040 174.090 0.266 0.000 1.191 491 c CA -0.205 56.239 56.329 0.192 0.000 1.455 491 c CB -1.110 41.502 42.510 0.170 0.000 2.083 491 c HN 0.884 nan 8.230 nan 0.000 0.442 492 A N 7.850 130.788 122.820 0.198 0.000 2.763 492 A HA 0.641 4.984 4.320 0.038 0.000 0.325 492 A C -2.814 174.793 177.584 0.039 0.000 1.209 492 A CA -1.077 51.037 52.037 0.128 0.000 0.764 492 A CB 0.276 19.277 19.000 0.001 0.000 1.120 492 A HN 0.686 nan 8.150 nan 0.000 0.463 493 P HA 0.236 nan 4.420 nan 0.000 0.261 493 P C 1.229 178.548 177.300 0.031 0.000 1.173 493 P CA 2.324 65.498 63.100 0.124 0.000 0.760 493 P CB 0.756 32.642 31.700 0.309 0.000 0.783 494 G N 1.288 110.091 108.800 0.005 0.000 2.213 494 G HA2 -0.109 3.874 3.960 0.038 0.000 0.226 494 G HA3 -0.109 3.874 3.960 0.038 0.000 0.226 494 G C 0.437 175.290 174.900 -0.079 0.000 0.992 494 G CA 0.018 45.095 45.100 -0.037 0.000 0.632 494 G HN 0.829 nan 8.290 nan 0.000 0.511 495 A N -0.023 122.747 122.820 -0.084 0.000 2.240 495 A HA 0.601 4.944 4.320 0.038 0.000 0.292 495 A C 0.312 177.897 177.584 0.002 0.000 1.121 495 A CA 0.550 52.554 52.037 -0.054 0.000 0.851 495 A CB 0.261 19.238 19.000 -0.039 0.000 1.167 495 A HN 0.543 nan 8.150 nan 0.000 0.503 496 D N -0.320 120.096 120.400 0.027 0.000 2.401 496 D HA 0.214 4.877 4.640 0.038 0.000 0.254 496 D C -1.738 174.585 176.300 0.038 0.000 1.192 496 D CA -1.561 52.458 54.000 0.032 0.000 0.885 496 D CB 0.865 41.690 40.800 0.040 0.000 1.147 496 D HN 0.042 nan 8.370 nan 0.000 0.478 497 P HA -0.141 nan 4.420 nan 0.000 0.221 497 P C 0.617 177.941 177.300 0.039 0.000 1.145 497 P CA 1.371 64.492 63.100 0.035 0.000 0.795 497 P CB -0.017 31.698 31.700 0.024 0.000 0.775 498 K N -1.011 119.411 120.400 0.037 0.000 2.374 498 K HA 0.161 4.504 4.320 0.038 0.000 0.196 498 K C 0.607 177.234 176.600 0.045 0.000 1.023 498 K CA -0.081 56.228 56.287 0.037 0.000 1.103 498 K CB -0.043 32.475 32.500 0.029 0.000 0.848 498 K HN 0.076 nan 8.250 nan 0.000 0.528 499 S N 0.631 116.364 115.700 0.055 0.000 2.652 499 S HA 0.252 4.745 4.470 0.038 0.000 0.270 499 S C 0.869 175.520 174.600 0.084 0.000 1.243 499 S CA -0.825 57.416 58.200 0.069 0.000 0.999 499 S CB 1.711 64.960 63.200 0.082 0.000 0.973 499 S HN 0.262 nan 8.310 nan 0.000 0.544 500 R N 0.096 120.653 120.500 0.096 0.000 2.159 500 R HA 0.039 4.402 4.340 0.038 0.000 0.237 500 R C 1.822 178.209 176.300 0.145 0.000 1.131 500 R CA 1.346 57.514 56.100 0.113 0.000 0.982 500 R CB -0.836 29.537 30.300 0.121 0.000 0.868 500 R HN 0.627 nan 8.270 nan 0.000 0.453 501 L N -0.662 120.659 121.223 0.164 0.000 2.450 501 L HA -0.170 4.193 4.340 0.038 0.000 0.224 501 L C 1.318 178.274 176.870 0.144 0.000 1.149 501 L CA 0.519 55.472 54.840 0.189 0.000 0.816 501 L CB -0.018 42.166 42.059 0.209 0.000 0.932 501 L HN 0.321 nan 8.230 nan 0.000 0.449 502 c N -1.411 117.257 118.600 0.114 0.000 3.336 502 c HA 0.342 4.935 4.570 0.038 0.000 0.291 502 c C 2.593 176.742 174.090 0.098 0.000 1.363 502 c CA -0.184 56.206 56.329 0.101 0.000 1.737 502 c CB -0.352 42.203 42.510 0.075 0.000 2.274 502 c HN 0.524 nan 8.230 nan 0.000 0.663 503 A N 0.956 123.835 122.820 0.097 0.000 1.972 503 A HA -0.064 4.279 4.320 0.038 0.000 0.219 503 A C 1.857 179.492 177.584 0.085 0.000 1.169 503 A CA 1.476 53.562 52.037 0.082 0.000 0.635 503 A CB -0.349 18.696 19.000 0.076 0.000 0.810 503 A HN 0.631 nan 8.150 nan 0.000 0.446 504 L N -0.858 120.423 121.223 0.096 0.000 2.529 504 L HA 0.058 4.420 4.340 0.038 0.000 0.223 504 L C 0.483 177.464 176.870 0.185 0.000 1.113 504 L CA -0.629 54.267 54.840 0.093 0.000 0.861 504 L CB -0.384 41.692 42.059 0.028 0.000 1.012 504 L HN 0.253 nan 8.230 nan 0.000 0.461 505 c N 0.774 119.489 118.600 0.192 0.000 2.679 505 c HA 0.241 4.833 4.570 0.038 0.000 0.417 505 c C 1.694 175.883 174.090 0.164 0.000 1.302 505 c CA 0.235 56.705 56.329 0.235 0.000 1.973 505 c CB 0.802 43.403 42.510 0.152 0.000 2.715 505 c HN 0.553 nan 8.230 nan 0.000 0.628 506 A N 2.013 124.876 122.820 0.071 0.000 2.419 506 A HA 0.571 4.914 4.320 0.038 0.000 0.233 506 A C 1.117 178.662 177.584 -0.064 0.000 1.217 506 A CA 0.987 53.008 52.037 -0.026 0.000 0.944 506 A CB -0.666 18.240 19.000 -0.157 0.000 1.025 506 A HN 2.046 nan 8.150 nan 0.000 0.524 507 G N 0.920 109.684 108.800 -0.060 0.000 2.598 507 G HA2 -0.138 3.845 3.960 0.038 0.000 0.244 507 G HA3 -0.138 3.845 3.960 0.038 0.000 0.244 507 G C -0.207 174.643 174.900 -0.084 0.000 1.302 507 G CA 0.241 45.308 45.100 -0.054 0.000 0.903 507 G HN 1.020 nan 8.290 nan 0.000 0.575 508 D N -0.529 119.836 120.400 -0.059 0.000 2.507 508 D HA 0.430 5.093 4.640 0.038 0.000 0.280 508 D C 1.446 177.715 176.300 -0.051 0.000 1.219 508 D CA 0.468 54.435 54.000 -0.056 0.000 1.085 508 D CB -0.202 40.575 40.800 -0.039 0.000 1.134 508 D HN 0.531 nan 8.370 nan 0.000 0.583 509 D N -1.381 118.998 120.400 -0.036 0.000 2.265 509 D HA -0.220 4.443 4.640 0.038 0.000 0.208 509 D C 1.242 177.530 176.300 -0.020 0.000 0.977 509 D CA 1.397 55.381 54.000 -0.026 0.000 0.871 509 D CB -0.489 40.304 40.800 -0.012 0.000 0.925 509 D HN 0.546 nan 8.370 nan 0.000 0.485 510 Q N -0.925 118.863 119.800 -0.019 0.000 2.282 510 Q HA 0.324 4.687 4.340 0.038 0.000 0.206 510 Q C 1.053 177.044 176.000 -0.014 0.000 0.878 510 Q CA 0.284 56.079 55.803 -0.014 0.000 0.944 510 Q CB 1.015 29.747 28.738 -0.011 0.000 1.100 510 Q HN 0.431 nan 8.270 nan 0.000 0.509 511 G N 1.130 109.917 108.800 -0.021 0.000 2.176 511 G HA2 -0.256 3.727 3.960 0.038 0.000 0.253 511 G HA3 -0.256 3.727 3.960 0.038 0.000 0.253 511 G C 0.153 175.045 174.900 -0.015 0.000 0.979 511 G CA -0.102 44.987 45.100 -0.017 0.000 0.641 511 G HN 0.231 nan 8.290 nan 0.000 0.530 512 L N -0.081 121.131 121.223 -0.018 0.000 2.456 512 L HA 0.491 4.854 4.340 0.038 0.000 0.257 512 L C 1.034 177.891 176.870 -0.021 0.000 1.162 512 L CA 0.044 54.874 54.840 -0.016 0.000 0.808 512 L CB 0.459 42.508 42.059 -0.017 0.000 1.136 512 L HN 0.088 nan 8.230 nan 0.000 0.466 513 D N 0.133 120.521 120.400 -0.019 0.000 2.981 513 D HA -0.172 4.491 4.640 0.038 0.000 0.223 513 D C 0.293 176.582 176.300 -0.018 0.000 1.151 513 D CA 0.945 54.930 54.000 -0.025 0.000 0.827 513 D CB -0.619 40.158 40.800 -0.038 0.000 1.101 513 D HN 0.537 nan 8.370 nan 0.000 0.426 514 K N -0.221 120.175 120.400 -0.007 0.000 2.511 514 K HA 0.120 4.463 4.320 0.038 0.000 0.280 514 K C 0.985 177.596 176.600 0.019 0.000 1.008 514 K CA 0.735 57.027 56.287 0.008 0.000 1.050 514 K CB 0.265 32.776 32.500 0.018 0.000 0.889 514 K HN 0.415 nan 8.250 nan 0.000 0.484 515 c N 2.660 121.282 118.600 0.037 0.000 4.400 515 c HA -0.172 4.421 4.570 0.038 0.000 0.275 515 c C 0.471 174.581 174.090 0.032 0.000 1.391 515 c CA 0.336 56.697 56.329 0.054 0.000 1.816 515 c CB -2.676 39.865 42.510 0.052 0.000 1.404 515 c HN 0.681 nan 8.230 nan 0.000 0.754 516 V N -0.516 119.397 119.914 -0.001 0.000 2.715 516 V HA 0.483 4.626 4.120 0.038 0.000 0.299 516 V C -1.174 174.883 176.094 -0.062 0.000 1.054 516 V CA -0.564 61.712 62.300 -0.040 0.000 1.077 516 V CB 0.675 32.453 31.823 -0.074 0.000 0.972 516 V HN 0.389 nan 8.190 nan 0.000 0.484 517 P HA 0.265 nan 4.420 nan 0.000 0.220 517 P C -1.009 175.938 177.300 -0.588 0.000 1.806 517 P CA 0.135 63.179 63.100 -0.094 0.000 0.976 517 P CB -0.598 31.152 31.700 0.083 0.000 1.952 518 N N -1.590 116.566 118.700 -0.907 0.000 2.934 518 N HA 0.111 4.874 4.740 0.038 0.000 0.253 518 N C 0.495 175.518 175.510 -0.811 0.000 1.466 518 N CA -0.768 51.693 53.050 -0.982 0.000 0.858 518 N CB 0.044 38.288 38.487 -0.404 0.000 1.459 518 N HN -0.199 nan 8.380 nan 0.000 0.532 519 S N -1.184 114.276 115.700 -0.400 0.000 2.595 519 S HA -0.024 4.469 4.470 0.038 0.000 0.235 519 S C 0.986 175.566 174.600 -0.032 0.000 0.974 519 S CA 0.260 58.435 58.200 -0.042 0.000 0.942 519 S CB -0.349 62.904 63.200 0.089 0.000 0.766 519 S HN 0.467 nan 8.310 nan 0.000 0.536 520 K N 1.432 121.777 120.400 -0.092 0.000 2.211 520 K HA 0.096 4.438 4.320 0.038 0.000 0.203 520 K C 0.826 177.392 176.600 -0.056 0.000 1.050 520 K CA 0.745 56.996 56.287 -0.061 0.000 0.945 520 K CB -0.539 31.920 32.500 -0.069 0.000 0.732 520 K HN 0.679 nan 8.250 nan 0.000 0.451 521 E N 1.886 122.053 120.200 -0.055 0.000 2.257 521 E HA -0.009 4.364 4.350 0.038 0.000 0.278 521 E C 0.888 177.471 176.600 -0.028 0.000 1.049 521 E CA 0.159 56.544 56.400 -0.025 0.000 0.876 521 E CB 1.059 30.782 29.700 0.039 0.000 1.035 521 E HN -0.018 nan 8.360 nan 0.000 0.419 522 K N 3.613 123.908 120.400 -0.175 0.000 2.074 522 K HA -0.204 4.139 4.320 0.038 0.000 0.209 522 K C 0.146 176.550 176.600 -0.327 0.000 1.048 522 K CA 1.408 57.487 56.287 -0.346 0.000 0.926 522 K CB -0.091 32.020 32.500 -0.648 0.000 0.713 522 K HN 0.619 nan 8.250 nan 0.000 0.444 523 Y N -0.609 119.703 120.300 0.019 0.000 2.645 523 Y HA 0.127 4.701 4.550 0.041 0.000 0.307 523 Y C -0.258 175.690 175.900 0.080 0.000 1.151 523 Y CA -1.014 57.089 58.100 0.005 0.000 1.291 523 Y CB -0.733 37.718 38.460 -0.016 0.000 1.135 523 Y HN 0.046 nan 8.280 nan 0.000 0.523 524 Y N 0.950 121.309 120.300 0.097 0.000 2.304 524 Y HA 0.541 5.116 4.550 0.041 0.000 0.327 524 Y C 0.919 176.874 175.900 0.091 0.000 1.209 524 Y CA 0.400 58.553 58.100 0.087 0.000 1.299 524 Y CB 0.465 38.957 38.460 0.053 0.000 1.249 524 Y HN 0.414 nan 8.280 nan 0.000 0.519 525 G N 3.584 111.857 108.800 -0.879 0.000 2.782 525 G HA2 -0.341 3.642 3.960 0.038 0.000 0.228 525 G HA3 -0.341 3.642 3.960 0.038 0.000 0.228 525 G C -0.191 174.568 174.900 -0.235 0.000 1.372 525 G CA 0.088 44.759 45.100 -0.715 0.000 0.862 525 G HN 0.743 nan 8.290 nan 0.000 0.547 526 Y N 0.272 120.544 120.300 -0.047 0.000 2.128 526 Y HA -0.106 4.466 4.550 0.037 0.000 0.284 526 Y C 3.469 179.426 175.900 0.096 0.000 1.154 526 Y CA 2.643 60.757 58.100 0.024 0.000 1.149 526 Y CB -0.998 37.458 38.460 -0.007 0.000 0.976 526 Y HN 0.586 nan 8.280 nan 0.000 0.505 527 T N -0.837 113.891 114.554 0.290 0.000 2.812 527 T HA -0.090 4.283 4.350 0.038 0.000 0.264 527 T C 2.263 177.095 174.700 0.220 0.000 1.042 527 T CA 1.271 63.572 62.100 0.334 0.000 1.140 527 T CB -0.887 68.195 68.868 0.357 0.000 0.870 527 T HN 0.555 nan 8.240 nan 0.000 0.445 528 G N 1.156 110.042 108.800 0.143 0.000 2.418 528 G HA2 -0.030 3.953 3.960 0.038 0.000 0.217 528 G HA3 -0.030 3.953 3.960 0.038 0.000 0.217 528 G C 1.818 176.786 174.900 0.113 0.000 1.158 528 G CA 0.851 46.017 45.100 0.111 0.000 0.771 528 G HN 0.563 nan 8.290 nan 0.000 0.545 529 A N 0.259 123.141 122.820 0.103 0.000 1.898 529 A HA 0.103 4.446 4.320 0.038 0.000 0.216 529 A C 2.161 179.773 177.584 0.048 0.000 1.181 529 A CA 1.476 53.550 52.037 0.062 0.000 0.620 529 A CB -0.531 18.524 19.000 0.092 0.000 0.819 529 A HN 0.341 nan 8.150 nan 0.000 0.442 530 F N 0.656 120.595 119.950 -0.018 0.000 2.134 530 F HA -0.127 4.419 4.527 0.032 0.000 0.299 530 F C 2.338 178.083 175.800 -0.091 0.000 1.097 530 F CA 1.803 59.790 58.000 -0.021 0.000 1.264 530 F CB -0.347 38.693 39.000 0.066 0.000 1.001 530 F HN 0.222 nan 8.300 nan 0.000 0.479 531 R N -0.396 119.889 120.500 -0.357 0.000 2.105 531 R HA -0.234 4.129 4.340 0.038 0.000 0.239 531 R C 2.619 178.636 176.300 -0.471 0.000 1.135 531 R CA 1.699 57.318 56.100 -0.802 0.000 0.967 531 R CB -1.224 28.330 30.300 -1.244 0.000 0.861 531 R HN 0.540 nan 8.270 nan 0.000 0.442 532 c N 0.572 118.901 118.600 -0.453 0.000 2.411 532 c HA -0.095 4.498 4.570 0.038 0.000 0.279 532 c C 2.495 176.306 174.090 -0.465 0.000 1.288 532 c CA 0.884 56.742 56.329 -0.785 0.000 1.764 532 c CB -1.049 40.990 42.510 -0.783 0.000 1.974 532 c HN 0.651 nan 8.230 nan 0.000 0.498 533 L N 1.894 122.911 121.223 -0.344 0.000 2.068 533 L HA 0.264 4.627 4.340 0.038 0.000 0.204 533 L C 2.687 179.435 176.870 -0.203 0.000 1.076 533 L CA 2.320 57.015 54.840 -0.243 0.000 0.753 533 L CB -1.053 40.905 42.059 -0.169 0.000 0.910 533 L HN 0.283 nan 8.230 nan 0.000 0.439 534 A N -0.580 122.062 122.820 -0.296 0.000 1.948 534 A HA -0.237 4.106 4.320 0.038 0.000 0.220 534 A C 2.064 179.620 177.584 -0.047 0.000 1.177 534 A CA 1.998 53.969 52.037 -0.110 0.000 0.636 534 A CB -0.676 18.289 19.000 -0.058 0.000 0.815 534 A HN 0.649 nan 8.150 nan 0.000 0.449 535 E N -0.524 119.616 120.200 -0.100 0.000 2.476 535 E HA 0.024 4.397 4.350 0.038 0.000 0.191 535 E C -0.506 176.047 176.600 -0.079 0.000 1.064 535 E CA 0.181 56.550 56.400 -0.053 0.000 0.866 535 E CB 0.057 29.737 29.700 -0.033 0.000 0.952 535 E HN 0.448 nan 8.360 nan 0.000 0.492 536 D N -0.578 119.755 120.400 -0.111 0.000 2.945 536 D HA -0.173 4.490 4.640 0.038 0.000 0.225 536 D C 0.958 177.189 176.300 -0.115 0.000 1.158 536 D CA 0.453 54.390 54.000 -0.105 0.000 0.805 536 D CB -1.358 39.398 40.800 -0.074 0.000 1.098 536 D HN 0.151 nan 8.370 nan 0.000 0.426 537 V N -0.680 119.129 119.914 -0.174 0.000 2.453 537 V HA 0.037 4.179 4.120 0.038 0.000 0.247 537 V C 1.750 177.741 176.094 -0.172 0.000 1.048 537 V CA 1.949 64.138 62.300 -0.184 0.000 1.049 537 V CB 0.137 31.761 31.823 -0.332 0.000 0.672 537 V HN 0.381 nan 8.190 nan 0.000 0.457 538 G N -1.428 107.249 108.800 -0.205 0.000 2.537 538 G HA2 0.397 4.380 3.960 0.038 0.000 0.308 538 G HA3 0.397 4.380 3.960 0.038 0.000 0.308 538 G C -0.287 174.525 174.900 -0.146 0.000 1.237 538 G CA -0.212 44.785 45.100 -0.173 0.000 0.968 538 G HN 0.094 nan 8.290 nan 0.000 0.481 539 D N -1.190 119.134 120.400 -0.127 0.000 2.271 539 D HA 0.028 4.690 4.640 0.038 0.000 0.206 539 D C 0.491 176.717 176.300 -0.123 0.000 0.967 539 D CA 0.879 54.820 54.000 -0.098 0.000 0.867 539 D CB 1.235 42.003 40.800 -0.054 0.000 0.960 539 D HN 0.123 nan 8.370 nan 0.000 0.509 540 V N -0.052 119.732 119.914 -0.216 0.000 2.888 540 V HA 0.653 4.796 4.120 0.038 0.000 0.309 540 V C -1.764 174.037 176.094 -0.488 0.000 1.114 540 V CA -0.762 61.341 62.300 -0.328 0.000 0.940 540 V CB 2.024 33.613 31.823 -0.390 0.000 1.021 540 V HN 0.048 nan 8.190 nan 0.000 0.426 541 A N 5.534 128.090 122.820 -0.439 0.000 2.355 541 A HA 0.878 5.221 4.320 0.038 0.000 0.317 541 A C -1.310 176.014 177.584 -0.434 0.000 1.094 541 A CA -0.387 51.433 52.037 -0.362 0.000 0.764 541 A CB 1.060 20.023 19.000 -0.061 0.000 1.230 541 A HN 0.760 nan 8.150 nan 0.000 0.448 542 F N 2.916 122.843 119.950 -0.038 0.000 2.309 542 F HA 0.449 4.996 4.527 0.034 0.000 0.366 542 F C 0.757 176.640 175.800 0.138 0.000 1.104 542 F CA -0.256 57.775 58.000 0.052 0.000 1.179 542 F CB 1.066 40.073 39.000 0.011 0.000 1.437 542 F HN 0.541 nan 8.300 nan 0.000 0.528 543 V N 0.158 120.246 119.914 0.290 0.000 3.528 543 V HA 0.686 4.829 4.120 0.038 0.000 0.301 543 V C -0.712 175.540 176.094 0.263 0.000 1.332 543 V CA -1.154 61.333 62.300 0.311 0.000 1.004 543 V CB 1.922 33.882 31.823 0.229 0.000 1.222 543 V HN 0.451 nan 8.190 nan 0.000 0.478 544 K N -0.178 120.296 120.400 0.124 0.000 2.208 544 K HA 0.453 4.796 4.320 0.038 0.000 0.247 544 K C 0.597 177.169 176.600 -0.046 0.000 0.953 544 K CA -0.040 56.267 56.287 0.032 0.000 0.837 544 K CB 1.742 34.140 32.500 -0.170 0.000 1.131 544 K HN 0.698 nan 8.250 nan 0.000 0.431 545 N N 1.828 120.533 118.700 0.009 0.000 2.060 545 N HA -0.271 4.492 4.740 0.038 0.000 0.195 545 N C 0.478 176.011 175.510 0.037 0.000 1.028 545 N CA 2.605 55.681 53.050 0.044 0.000 0.861 545 N CB -0.222 38.287 38.487 0.038 0.000 1.029 545 N HN 0.754 nan 8.380 nan 0.000 0.428 546 D N -1.432 118.909 120.400 -0.098 0.000 2.149 546 D HA -0.109 4.554 4.640 0.038 0.000 0.198 546 D C 1.702 177.930 176.300 -0.120 0.000 0.990 546 D CA 1.622 55.550 54.000 -0.120 0.000 0.839 546 D CB -0.454 40.204 40.800 -0.237 0.000 0.948 546 D HN 0.314 nan 8.370 nan 0.000 0.460 547 T N 0.125 114.537 114.554 -0.236 0.000 2.684 547 T HA -0.147 4.226 4.350 0.038 0.000 0.267 547 T C 2.193 176.587 174.700 -0.510 0.000 1.036 547 T CA 0.886 62.806 62.100 -0.300 0.000 1.148 547 T CB -0.439 68.272 68.868 -0.263 0.000 0.863 547 T HN 0.007 nan 8.240 nan 0.000 0.436 548 V N -0.109 119.449 119.914 -0.593 0.000 2.287 548 V HA -0.202 3.941 4.120 0.038 0.000 0.248 548 V C 2.156 177.938 176.094 -0.519 0.000 1.053 548 V CA 1.611 63.393 62.300 -0.864 0.000 1.027 548 V CB -0.836 30.641 31.823 -0.576 0.000 0.646 548 V HN 0.585 nan 8.190 nan 0.000 0.447 549 W N 0.466 121.581 121.300 -0.308 0.000 2.363 549 W HA -0.085 4.588 4.660 0.021 0.000 0.296 549 W C 2.448 178.867 176.519 -0.167 0.000 1.212 549 W CA 1.236 58.467 57.345 -0.190 0.000 1.260 549 W CB -0.382 28.991 29.460 -0.146 0.000 1.131 549 W HN 0.280 nan 8.180 nan 0.000 0.530 550 E N -0.511 119.700 120.200 0.019 0.000 2.481 550 E HA -0.041 4.332 4.350 0.038 0.000 0.195 550 E C 0.872 177.443 176.600 -0.049 0.000 1.047 550 E CA 0.428 56.820 56.400 -0.015 0.000 0.867 550 E CB -0.189 29.490 29.700 -0.034 0.000 0.858 550 E HN 0.323 nan 8.360 nan 0.000 0.513 551 N N 0.849 119.492 118.700 -0.093 0.000 2.238 551 N HA 0.040 4.802 4.740 0.038 0.000 0.235 551 N C -0.419 175.078 175.510 -0.022 0.000 1.209 551 N CA 0.282 53.301 53.050 -0.053 0.000 0.879 551 N CB 1.345 39.907 38.487 0.124 0.000 1.136 551 N HN 0.080 nan 8.380 nan 0.000 0.517 552 T N -2.769 111.750 114.554 -0.058 0.000 2.865 552 T HA 0.353 4.726 4.350 0.038 0.000 0.294 552 T C 0.025 174.701 174.700 -0.040 0.000 1.119 552 T CA -0.556 61.527 62.100 -0.028 0.000 1.007 552 T CB 1.626 70.454 68.868 -0.067 0.000 1.225 552 T HN -0.067 nan 8.240 nan 0.000 0.515 553 N N 0.168 118.855 118.700 -0.020 0.000 2.727 553 N HA -0.138 4.625 4.740 0.038 0.000 0.249 553 N C 1.078 176.579 175.510 -0.016 0.000 1.048 553 N CA 1.951 54.990 53.050 -0.018 0.000 0.714 553 N CB -1.566 36.904 38.487 -0.028 0.000 0.959 553 N HN 1.755 nan 8.380 nan 0.000 0.544 554 G N -1.348 107.436 108.800 -0.027 0.000 2.162 554 G HA2 -0.377 3.605 3.960 0.038 0.000 0.260 554 G HA3 -0.377 3.605 3.960 0.038 0.000 0.260 554 G C 0.795 175.673 174.900 -0.036 0.000 0.976 554 G CA 0.558 45.638 45.100 -0.033 0.000 0.655 554 G HN 0.454 nan 8.290 nan 0.000 0.533 555 E N -0.085 120.095 120.200 -0.034 0.000 2.208 555 E HA 0.060 4.432 4.350 0.038 0.000 0.193 555 E C 1.311 177.881 176.600 -0.051 0.000 0.988 555 E CA 1.137 57.521 56.400 -0.027 0.000 0.828 555 E CB 0.180 29.876 29.700 -0.006 0.000 0.763 555 E HN 0.532 nan 8.360 nan 0.000 0.478 556 S N -0.393 115.253 115.700 -0.091 0.000 2.500 556 S HA 0.236 4.728 4.470 0.038 0.000 0.301 556 S C 0.780 175.291 174.600 -0.150 0.000 1.092 556 S CA -0.383 57.739 58.200 -0.130 0.000 1.030 556 S CB 1.473 64.548 63.200 -0.208 0.000 1.031 556 S HN 0.087 nan 8.310 nan 0.000 0.483 557 T N 1.642 116.123 114.554 -0.122 0.000 3.081 557 T HA 0.393 4.766 4.350 0.038 0.000 0.250 557 T C 0.856 175.473 174.700 -0.139 0.000 1.100 557 T CA 0.281 62.318 62.100 -0.106 0.000 1.038 557 T CB -0.302 68.531 68.868 -0.058 0.000 0.962 557 T HN 0.896 nan 8.240 nan 0.000 0.516 558 A N 3.334 126.024 122.820 -0.218 0.000 2.587 558 A HA 0.155 4.498 4.320 0.038 0.000 0.235 558 A C 1.582 179.000 177.584 -0.277 0.000 1.044 558 A CA 0.169 52.047 52.037 -0.265 0.000 0.754 558 A CB 0.098 18.789 19.000 -0.515 0.000 0.968 558 A HN 0.571 nan 8.150 nan 0.000 0.509 559 D N 2.563 122.913 120.400 -0.084 0.000 2.182 559 D HA -0.237 4.425 4.640 0.038 0.000 0.201 559 D C 1.593 177.914 176.300 0.035 0.000 0.986 559 D CA 1.876 55.873 54.000 -0.005 0.000 0.847 559 D CB -0.514 40.328 40.800 0.071 0.000 0.942 559 D HN 0.928 nan 8.370 nan 0.000 0.467 560 W N 0.917 122.246 121.300 0.049 0.000 2.584 560 W HA 0.447 5.127 4.660 0.033 0.000 0.264 560 W C 1.423 177.975 176.519 0.056 0.000 1.264 560 W CA 0.578 57.954 57.345 0.051 0.000 1.306 560 W CB -0.450 29.047 29.460 0.062 0.000 1.110 560 W HN 0.069 nan 8.180 nan 0.000 0.606 561 A N 1.943 124.392 122.820 -0.619 0.000 2.167 561 A HA 0.007 4.350 4.320 0.038 0.000 0.208 561 A C 2.124 179.556 177.584 -0.253 0.000 1.198 561 A CA 0.729 52.416 52.037 -0.584 0.000 0.863 561 A CB -0.425 17.833 19.000 -1.236 0.000 0.904 561 A HN 0.291 nan 8.150 nan 0.000 0.484 562 K N 0.194 120.469 120.400 -0.208 0.000 2.160 562 K HA -0.159 4.183 4.320 0.038 0.000 0.206 562 K C 0.734 177.305 176.600 -0.048 0.000 1.047 562 K CA 2.076 58.296 56.287 -0.111 0.000 0.930 562 K CB -0.459 31.991 32.500 -0.084 0.000 0.720 562 K HN 0.411 nan 8.250 nan 0.000 0.450 563 N N 0.324 119.013 118.700 -0.019 0.000 2.268 563 N HA 0.192 4.955 4.740 0.038 0.000 0.204 563 N C -0.783 174.751 175.510 0.040 0.000 1.124 563 N CA -0.291 52.765 53.050 0.010 0.000 0.838 563 N CB 0.268 38.766 38.487 0.017 0.000 0.994 563 N HN 0.076 nan 8.380 nan 0.000 0.489 564 L N 1.124 122.385 121.223 0.063 0.000 2.331 564 L HA 0.286 4.649 4.340 0.038 0.000 0.278 564 L C 0.240 177.195 176.870 0.141 0.000 1.106 564 L CA -0.452 54.484 54.840 0.161 0.000 0.824 564 L CB 0.747 42.962 42.059 0.261 0.000 1.142 564 L HN 0.000 nan 8.230 nan 0.000 0.443 565 K N 2.787 123.287 120.400 0.167 0.000 2.270 565 K HA 0.368 4.711 4.320 0.038 0.000 0.255 565 K C 0.766 177.478 176.600 0.186 0.000 0.936 565 K CA -0.559 55.789 56.287 0.103 0.000 0.809 565 K CB 1.399 33.922 32.500 0.037 0.000 1.131 565 K HN 0.395 nan 8.250 nan 0.000 0.427 566 R N 1.612 122.142 120.500 0.049 0.000 2.159 566 R HA -0.102 4.261 4.340 0.038 0.000 0.237 566 R C 0.838 177.182 176.300 0.074 0.000 1.131 566 R CA 0.844 56.945 56.100 0.003 0.000 0.982 566 R CB -0.070 30.028 30.300 -0.337 0.000 0.868 566 R HN 0.656 nan 8.270 nan 0.000 0.453 567 E N 1.171 121.387 120.200 0.027 0.000 2.347 567 E HA -0.109 4.264 4.350 0.038 0.000 0.196 567 E C 0.549 177.146 176.600 -0.005 0.000 1.008 567 E CA 0.788 57.192 56.400 0.006 0.000 0.852 567 E CB 0.039 29.732 29.700 -0.011 0.000 0.783 567 E HN 0.264 nan 8.360 nan 0.000 0.505 568 D N -0.741 119.643 120.400 -0.027 0.000 2.349 568 D HA 0.022 4.685 4.640 0.038 0.000 0.224 568 D C -0.251 175.773 176.300 -0.460 0.000 1.029 568 D CA 0.282 54.141 54.000 -0.235 0.000 0.879 568 D CB -0.101 40.505 40.800 -0.322 0.000 0.906 568 D HN 0.043 nan 8.370 nan 0.000 0.528 569 F N 0.189 120.135 119.950 -0.006 0.000 2.561 569 F HA 0.504 5.045 4.527 0.023 0.000 0.321 569 F C 0.765 176.568 175.800 0.005 0.000 1.065 569 F CA -0.977 57.033 58.000 0.016 0.000 0.934 569 F CB 1.688 40.726 39.000 0.064 0.000 1.215 569 F HN -0.514 nan 8.300 nan 0.000 0.471 570 R N 1.724 122.347 120.500 0.205 0.000 2.771 570 R HA 0.598 4.961 4.340 0.038 0.000 0.274 570 R C -1.430 174.953 176.300 0.138 0.000 0.987 570 R CA -0.971 55.207 56.100 0.130 0.000 0.908 570 R CB 2.311 32.659 30.300 0.080 0.000 1.213 570 R HN 0.619 nan 8.270 nan 0.000 0.468 571 L N 2.862 124.154 121.223 0.114 0.000 2.325 571 L HA 0.514 4.877 4.340 0.038 0.000 0.279 571 L C 0.086 177.024 176.870 0.113 0.000 1.054 571 L CA -0.783 54.125 54.840 0.114 0.000 0.804 571 L CB 0.842 42.963 42.059 0.104 0.000 1.200 571 L HN 0.257 nan 8.230 nan 0.000 0.436 572 L N 2.306 123.615 121.223 0.144 0.000 2.276 572 L HA 0.382 4.745 4.340 0.038 0.000 0.286 572 L C -0.480 176.458 176.870 0.113 0.000 1.061 572 L CA -0.474 54.476 54.840 0.184 0.000 0.807 572 L CB 1.245 43.499 42.059 0.326 0.000 1.177 572 L HN 0.665 nan 8.230 nan 0.000 0.429 573 c N 3.127 121.761 118.600 0.057 0.000 2.364 573 c HA 0.287 4.879 4.570 0.038 0.000 0.356 573 c C 1.914 175.917 174.090 -0.145 0.000 1.201 573 c CA -0.765 55.527 56.329 -0.061 0.000 2.227 573 c CB 1.230 43.712 42.510 -0.046 0.000 2.387 573 c HN 0.822 nan 8.230 nan 0.000 0.546 574 L N 1.561 122.594 121.223 -0.316 0.000 2.353 574 L HA -0.115 4.248 4.340 0.038 0.000 0.220 574 L C 1.937 178.688 176.870 -0.198 0.000 1.133 574 L CA 1.313 55.873 54.840 -0.466 0.000 0.798 574 L CB -0.375 41.403 42.059 -0.468 0.000 0.922 574 L HN 0.816 nan 8.230 nan 0.000 0.445 575 D N -0.818 119.522 120.400 -0.099 0.000 2.340 575 D HA 0.032 4.695 4.640 0.038 0.000 0.220 575 D C 1.442 177.762 176.300 0.034 0.000 1.039 575 D CA 0.716 54.700 54.000 -0.027 0.000 0.866 575 D CB 0.231 41.011 40.800 -0.035 0.000 0.913 575 D HN 0.200 nan 8.370 nan 0.000 0.523 576 G N 0.100 108.946 108.800 0.077 0.000 2.175 576 G HA2 -0.258 3.725 3.960 0.038 0.000 0.244 576 G HA3 -0.258 3.725 3.960 0.038 0.000 0.244 576 G C 0.479 175.435 174.900 0.094 0.000 0.982 576 G CA 0.495 45.671 45.100 0.126 0.000 0.641 576 G HN 0.765 nan 8.290 nan 0.000 0.527 577 T N -1.920 112.673 114.554 0.064 0.000 2.881 577 T HA 0.762 5.135 4.350 0.038 0.000 0.278 577 T C 0.138 174.878 174.700 0.066 0.000 0.982 577 T CA -0.528 61.604 62.100 0.053 0.000 0.989 577 T CB 2.112 70.998 68.868 0.029 0.000 1.058 577 T HN 0.411 nan 8.240 nan 0.000 0.529 578 R N 0.370 120.905 120.500 0.058 0.000 2.562 578 R HA 0.632 4.995 4.340 0.038 0.000 0.298 578 R C -0.475 175.855 176.300 0.051 0.000 0.961 578 R CA -0.771 55.367 56.100 0.063 0.000 0.881 578 R CB 1.800 32.135 30.300 0.059 0.000 1.159 578 R HN 0.598 nan 8.270 nan 0.000 0.450 579 K N 2.420 122.854 120.400 0.057 0.000 2.482 579 K HA 0.466 4.809 4.320 0.038 0.000 0.257 579 K C -2.680 173.958 176.600 0.064 0.000 0.969 579 K CA -2.205 54.114 56.287 0.054 0.000 0.842 579 K CB 2.392 34.922 32.500 0.050 0.000 1.359 579 K HN 0.259 nan 8.250 nan 0.000 0.441 580 P HA -0.070 nan 4.420 nan 0.000 0.270 580 P C 0.796 178.145 177.300 0.080 0.000 1.223 580 P CA -0.381 62.755 63.100 0.060 0.000 0.785 580 P CB 0.478 32.209 31.700 0.051 0.000 0.923 581 V N -0.982 118.967 119.914 0.058 0.000 3.305 581 V HA -0.138 4.005 4.120 0.038 0.000 0.269 581 V C 1.458 177.709 176.094 0.262 0.000 1.157 581 V CA 2.071 64.420 62.300 0.082 0.000 1.157 581 V CB -2.148 29.610 31.823 -0.108 0.000 0.772 581 V HN 0.628 nan 8.190 nan 0.000 0.498 582 T N -1.932 112.767 114.554 0.242 0.000 3.035 582 T HA 0.026 4.398 4.350 0.038 0.000 0.268 582 T C 1.143 175.969 174.700 0.211 0.000 1.109 582 T CA 0.957 63.262 62.100 0.342 0.000 1.119 582 T CB -0.285 68.721 68.868 0.231 0.000 0.900 582 T HN 0.551 nan 8.240 nan 0.000 0.503 583 E N 0.817 121.112 120.200 0.158 0.000 2.423 583 E HA 0.500 4.873 4.350 0.038 0.000 0.198 583 E C 1.619 178.288 176.600 0.115 0.000 1.038 583 E CA 0.063 56.528 56.400 0.109 0.000 1.011 583 E CB 0.077 29.823 29.700 0.077 0.000 1.118 583 E HN 0.614 nan 8.360 nan 0.000 0.451 584 A N 0.550 123.459 122.820 0.147 0.000 2.019 584 A HA -0.239 4.104 4.320 0.038 0.000 0.219 584 A C 2.149 179.864 177.584 0.219 0.000 1.164 584 A CA 1.311 53.446 52.037 0.164 0.000 0.644 584 A CB -0.122 18.971 19.000 0.155 0.000 0.805 584 A HN 0.134 nan 8.150 nan 0.000 0.449 585 Q N 0.646 120.534 119.800 0.147 0.000 2.226 585 Q HA -0.107 4.256 4.340 0.038 0.000 0.204 585 Q C 1.847 177.969 176.000 0.204 0.000 0.975 585 Q CA 1.938 57.841 55.803 0.166 0.000 0.866 585 Q CB -0.276 28.499 28.738 0.063 0.000 0.915 585 Q HN 0.726 nan 8.270 nan 0.000 0.440 586 S N -2.990 112.766 115.700 0.093 0.000 2.578 586 S HA 0.199 4.692 4.470 0.038 0.000 0.231 586 S C 0.357 174.895 174.600 -0.103 0.000 0.994 586 S CA -0.171 58.020 58.200 -0.015 0.000 0.956 586 S CB 0.188 63.385 63.200 -0.006 0.000 0.870 586 S HN 0.294 nan 8.310 nan 0.000 0.494 587 c N 4.214 122.774 118.600 -0.067 0.000 3.421 587 c HA 0.494 5.087 4.570 0.038 0.000 0.194 587 c C -0.432 173.633 174.090 -0.043 0.000 1.418 587 c CA -0.512 55.761 56.329 -0.092 0.000 1.226 587 c CB -1.161 41.348 42.510 -0.001 0.000 1.875 587 c HN 0.745 nan 8.230 nan 0.000 0.561 588 H N 0.368 119.419 119.070 -0.032 0.000 2.834 588 H HA 0.487 5.071 4.556 0.048 0.000 0.369 588 H C 0.134 175.414 175.328 -0.080 0.000 1.174 588 H CA -0.889 55.141 56.048 -0.029 0.000 1.165 588 H CB 0.929 30.678 29.762 -0.022 0.000 1.820 588 H HN 0.283 nan 8.280 nan 0.000 0.558 589 L N -0.048 121.220 121.223 0.075 0.000 2.307 589 L HA 0.375 4.738 4.340 0.038 0.000 0.211 589 L C 0.876 177.762 176.870 0.027 0.000 1.099 589 L CA 0.942 55.756 54.840 -0.044 0.000 0.816 589 L CB 0.045 42.089 42.059 -0.024 0.000 0.952 589 L HN 0.798 nan 8.230 nan 0.000 0.455 590 A N -0.988 121.914 122.820 0.136 0.000 2.522 590 A HA 0.512 4.854 4.320 0.038 0.000 0.291 590 A C -1.429 176.107 177.584 -0.080 0.000 1.039 590 A CA -0.561 51.514 52.037 0.064 0.000 0.643 590 A CB 0.768 19.743 19.000 -0.042 0.000 1.310 590 A HN -0.251 nan 8.150 nan 0.000 0.436 591 V N 1.263 121.070 119.914 -0.179 0.000 2.348 591 V HA 0.595 4.738 4.120 0.038 0.000 0.270 591 V C 0.797 176.657 176.094 -0.390 0.000 1.037 591 V CA 0.167 62.287 62.300 -0.300 0.000 0.872 591 V CB 0.480 32.154 31.823 -0.248 0.000 1.002 591 V HN 1.515 nan 8.190 nan 0.000 0.464 592 A N 8.312 130.772 122.820 -0.600 0.000 2.304 592 A HA 0.829 5.171 4.320 0.038 0.000 0.301 592 A C -2.352 174.826 177.584 -0.677 0.000 1.132 592 A CA -1.754 49.799 52.037 -0.807 0.000 0.819 592 A CB 0.509 18.802 19.000 -1.178 0.000 1.094 592 A HN 0.630 nan 8.150 nan 0.000 0.492 593 P HA 0.094 nan 4.420 nan 0.000 0.275 593 P C -0.608 176.725 177.300 0.055 0.000 1.227 593 P CA -0.434 62.517 63.100 -0.248 0.000 0.781 593 P CB 0.464 32.005 31.700 -0.264 0.000 0.906 594 N N 1.328 120.156 118.700 0.213 0.000 2.416 594 N HA 0.001 4.763 4.740 0.038 0.000 0.246 594 N C 0.465 176.351 175.510 0.626 0.000 1.260 594 N CA 0.197 53.529 53.050 0.470 0.000 0.897 594 N CB -0.230 38.448 38.487 0.318 0.000 1.110 594 N HN 0.456 nan 8.380 nan 0.000 0.439 595 H N -0.157 119.163 119.070 0.417 0.000 2.871 595 H HA 0.311 4.890 4.556 0.038 0.000 0.355 595 H C -0.147 175.359 175.328 0.297 0.000 1.092 595 H CA -0.256 56.002 56.048 0.349 0.000 1.420 595 H CB 0.600 30.537 29.762 0.291 0.000 1.400 595 H HN 0.519 nan 8.280 nan 0.000 0.604 596 A N 2.668 125.694 122.820 0.344 0.000 2.539 596 A HA 0.409 4.752 4.320 0.038 0.000 0.296 596 A C -0.781 176.910 177.584 0.178 0.000 1.073 596 A CA -0.724 51.427 52.037 0.190 0.000 0.700 596 A CB 1.280 20.222 19.000 -0.097 0.000 1.296 596 A HN 0.447 nan 8.150 nan 0.000 0.405 597 V N 1.787 121.824 119.914 0.204 0.000 2.555 597 V HA 0.431 4.574 4.120 0.038 0.000 0.286 597 V C 0.495 176.630 176.094 0.068 0.000 1.044 597 V CA 0.117 62.537 62.300 0.199 0.000 1.026 597 V CB 0.800 32.837 31.823 0.357 0.000 0.981 597 V HN 1.137 nan 8.190 nan 0.000 0.480 598 V N 2.578 122.493 119.914 0.002 0.000 2.960 598 V HA 1.068 5.211 4.120 0.038 0.000 0.315 598 V C -0.248 175.811 176.094 -0.059 0.000 1.087 598 V CA -0.184 62.102 62.300 -0.024 0.000 0.982 598 V CB 2.073 33.882 31.823 -0.024 0.000 1.039 598 V HN 1.037 nan 8.190 nan 0.000 0.437 599 S N 2.301 117.981 115.700 -0.032 0.000 2.656 599 S HA 0.617 5.110 4.470 0.038 0.000 0.273 599 S C -0.627 173.962 174.600 -0.019 0.000 1.168 599 S CA -1.165 57.013 58.200 -0.037 0.000 0.817 599 S CB 1.652 64.850 63.200 -0.003 0.000 1.146 599 S HN 1.010 nan 8.310 nan 0.000 0.475 600 R N 0.885 121.374 120.500 -0.018 0.000 2.623 600 R HA 0.191 4.554 4.340 0.038 0.000 0.271 600 R C 1.647 177.955 176.300 0.013 0.000 1.043 600 R CA 0.590 56.686 56.100 -0.006 0.000 1.083 600 R CB 0.596 30.890 30.300 -0.010 0.000 0.974 600 R HN 0.844 nan 8.270 nan 0.000 0.436 601 S N 2.018 117.728 115.700 0.016 0.000 2.387 601 S HA -0.175 4.318 4.470 0.038 0.000 0.230 601 S C 1.292 175.910 174.600 0.031 0.000 1.035 601 S CA 1.994 60.211 58.200 0.027 0.000 1.014 601 S CB -0.119 63.098 63.200 0.028 0.000 0.836 601 S HN 0.776 nan 8.310 nan 0.000 0.466 602 D N -0.289 120.125 120.400 0.022 0.000 2.348 602 D HA -0.051 4.612 4.640 0.038 0.000 0.216 602 D C 1.578 177.897 176.300 0.031 0.000 0.970 602 D CA 0.387 54.399 54.000 0.021 0.000 0.889 602 D CB -0.305 40.500 40.800 0.009 0.000 0.912 602 D HN 0.337 nan 8.370 nan 0.000 0.524 603 R N -0.046 120.481 120.500 0.046 0.000 2.397 603 R HA 0.368 4.731 4.340 0.038 0.000 0.241 603 R C 1.867 178.239 176.300 0.120 0.000 0.914 603 R CA 0.481 56.630 56.100 0.083 0.000 1.071 603 R CB 0.082 30.428 30.300 0.076 0.000 1.116 603 R HN 0.199 nan 8.270 nan 0.000 0.524 604 A N 1.404 124.276 122.820 0.087 0.000 1.883 604 A HA -0.160 4.182 4.320 0.038 0.000 0.217 604 A C 2.288 179.937 177.584 0.109 0.000 1.186 604 A CA 2.076 54.165 52.037 0.088 0.000 0.624 604 A CB -0.508 18.531 19.000 0.065 0.000 0.822 604 A HN 0.278 nan 8.150 nan 0.000 0.444 605 A N -1.611 121.276 122.820 0.112 0.000 1.902 605 A HA -0.225 4.117 4.320 0.038 0.000 0.217 605 A C 2.143 179.820 177.584 0.156 0.000 1.181 605 A CA 1.777 53.883 52.037 0.115 0.000 0.623 605 A CB -0.979 18.081 19.000 0.100 0.000 0.818 605 A HN 0.785 nan 8.150 nan 0.000 0.443 606 H N -0.490 118.618 119.070 0.063 0.000 2.326 606 H HA -0.091 4.488 4.556 0.038 0.000 0.301 606 H C 2.080 177.470 175.328 0.102 0.000 1.081 606 H CA 1.859 57.950 56.048 0.073 0.000 1.334 606 H CB 0.140 29.938 29.762 0.061 0.000 1.385 606 H HN 0.255 nan 8.280 nan 0.000 0.504 607 V N 1.217 121.179 119.914 0.081 0.000 2.343 607 V HA -0.230 3.913 4.120 0.038 0.000 0.247 607 V C 2.455 178.613 176.094 0.107 0.000 1.051 607 V CA 2.121 64.467 62.300 0.076 0.000 1.036 607 V CB -0.583 31.323 31.823 0.138 0.000 0.654 607 V HN 0.475 nan 8.190 nan 0.000 0.451 608 E N 0.026 120.292 120.200 0.110 0.000 2.038 608 E HA -0.341 4.032 4.350 0.038 0.000 0.195 608 E C 2.319 178.980 176.600 0.101 0.000 1.000 608 E CA 1.995 58.466 56.400 0.118 0.000 0.803 608 E CB -0.148 29.612 29.700 0.100 0.000 0.750 608 E HN 0.729 nan 8.360 nan 0.000 0.448 609 Q N 0.310 120.150 119.800 0.066 0.000 2.045 609 Q HA -0.189 4.174 4.340 0.038 0.000 0.206 609 Q C 2.229 178.271 176.000 0.070 0.000 0.991 609 Q CA 2.348 58.184 55.803 0.056 0.000 0.851 609 Q CB -0.134 28.627 28.738 0.038 0.000 0.911 609 Q HN 0.235 nan 8.270 nan 0.000 0.418 610 V N 1.212 121.139 119.914 0.020 0.000 2.287 610 V HA -0.299 3.844 4.120 0.038 0.000 0.248 610 V C 2.470 178.677 176.094 0.188 0.000 1.053 610 V CA 1.866 64.214 62.300 0.081 0.000 1.027 610 V CB -0.579 31.236 31.823 -0.012 0.000 0.646 610 V HN 0.423 nan 8.190 nan 0.000 0.447 611 L N -0.947 120.399 121.223 0.206 0.000 2.083 611 L HA -0.173 4.190 4.340 0.038 0.000 0.209 611 L C 2.404 179.386 176.870 0.186 0.000 1.083 611 L CA 1.376 56.370 54.840 0.256 0.000 0.752 611 L CB -0.460 41.785 42.059 0.309 0.000 0.899 611 L HN 0.316 nan 8.230 nan 0.000 0.433 612 L N -0.989 120.329 121.223 0.158 0.000 2.042 612 L HA -0.284 4.078 4.340 0.038 0.000 0.210 612 L C 2.680 179.631 176.870 0.135 0.000 1.076 612 L CA 1.294 56.209 54.840 0.126 0.000 0.749 612 L CB -0.702 41.422 42.059 0.108 0.000 0.893 612 L HN 0.331 nan 8.230 nan 0.000 0.432 613 H N -0.314 118.789 119.070 0.054 0.000 2.326 613 H HA -0.139 4.440 4.556 0.038 0.000 0.301 613 H C 2.332 177.675 175.328 0.025 0.000 1.081 613 H CA 1.442 57.508 56.048 0.030 0.000 1.334 613 H CB 0.104 29.888 29.762 0.037 0.000 1.385 613 H HN 0.164 nan 8.280 nan 0.000 0.504 614 Q N 0.358 120.176 119.800 0.030 0.000 2.096 614 Q HA -0.212 4.151 4.340 0.038 0.000 0.204 614 Q C 2.367 178.331 176.000 -0.060 0.000 0.982 614 Q CA 2.002 57.847 55.803 0.070 0.000 0.850 614 Q CB -0.409 28.578 28.738 0.415 0.000 0.901 614 Q HN 0.872 nan 8.270 nan 0.000 0.422 615 Q N -0.678 119.085 119.800 -0.061 0.000 2.230 615 Q HA 0.046 4.409 4.340 0.038 0.000 0.202 615 Q C 1.849 177.754 176.000 -0.157 0.000 0.963 615 Q CA 1.199 56.919 55.803 -0.139 0.000 0.866 615 Q CB -0.213 28.510 28.738 -0.025 0.000 0.931 615 Q HN 0.218 nan 8.270 nan 0.000 0.452 616 A N 1.321 124.053 122.820 -0.146 0.000 1.972 616 A HA -0.052 4.291 4.320 0.038 0.000 0.219 616 A C 2.056 179.477 177.584 -0.271 0.000 1.169 616 A CA 1.055 53.002 52.037 -0.149 0.000 0.635 616 A CB -0.435 18.517 19.000 -0.080 0.000 0.810 616 A HN 0.415 nan 8.150 nan 0.000 0.446 617 L N -2.761 118.183 121.223 -0.465 0.000 2.102 617 L HA 0.052 4.414 4.340 0.038 0.000 0.202 617 L C 1.507 177.900 176.870 -0.794 0.000 1.076 617 L CA 0.972 55.352 54.840 -0.767 0.000 0.761 617 L CB -0.186 41.120 42.059 -1.256 0.000 0.921 617 L HN 0.422 nan 8.230 nan 0.000 0.444 618 F N -0.725 119.097 119.950 -0.214 0.000 2.706 618 F HA 0.343 4.893 4.527 0.038 0.000 0.313 618 F C 1.452 176.947 175.800 -0.508 0.000 1.096 618 F CA -0.649 57.172 58.000 -0.298 0.000 1.219 618 F CB -0.667 38.188 39.000 -0.242 0.000 1.051 618 F HN -0.133 nan 8.300 nan 0.000 0.568 619 G N 0.378 108.972 108.800 -0.343 0.000 2.570 619 G HA2 0.036 4.019 3.960 0.038 0.000 0.276 619 G HA3 0.036 4.019 3.960 0.038 0.000 0.276 619 G C 1.222 176.029 174.900 -0.155 0.000 1.346 619 G CA -0.282 44.598 45.100 -0.367 0.000 1.034 619 G HN 0.135 nan 8.290 nan 0.000 0.512 620 K N -0.682 119.740 120.400 0.036 0.000 2.044 620 K HA -0.153 4.190 4.320 0.038 0.000 0.210 620 K C 1.141 177.728 176.600 -0.022 0.000 1.049 620 K CA 1.797 58.105 56.287 0.035 0.000 0.927 620 K CB -0.106 32.434 32.500 0.068 0.000 0.713 620 K HN 0.355 nan 8.250 nan 0.000 0.443 621 N N 0.121 118.804 118.700 -0.028 0.000 2.273 621 N HA 0.142 4.905 4.740 0.038 0.000 0.231 621 N C -0.590 174.882 175.510 -0.062 0.000 1.134 621 N CA 0.064 53.090 53.050 -0.039 0.000 0.856 621 N CB 1.030 39.501 38.487 -0.027 0.000 1.068 621 N HN 0.253 nan 8.380 nan 0.000 0.510 622 G N 0.200 108.945 108.800 -0.092 0.000 2.544 622 G HA2 0.010 3.992 3.960 0.038 0.000 0.242 622 G HA3 0.010 3.992 3.960 0.038 0.000 0.242 622 G C 1.060 175.882 174.900 -0.130 0.000 1.247 622 G CA -0.262 44.756 45.100 -0.137 0.000 0.840 622 G HN 0.012 nan 8.290 nan 0.000 0.578 623 K N 0.544 120.847 120.400 -0.162 0.000 2.144 623 K HA -0.134 4.209 4.320 0.038 0.000 0.209 623 K C 1.539 178.075 176.600 -0.107 0.000 1.047 623 K CA 1.878 58.084 56.287 -0.135 0.000 0.927 623 K CB 0.112 32.506 32.500 -0.176 0.000 0.716 623 K HN 0.517 nan 8.250 nan 0.000 0.454 624 N N -1.664 116.958 118.700 -0.130 0.000 2.197 624 N HA 0.048 4.811 4.740 0.038 0.000 0.228 624 N C -0.898 174.655 175.510 0.073 0.000 1.212 624 N CA -0.117 52.926 53.050 -0.011 0.000 0.883 624 N CB 0.545 39.050 38.487 0.030 0.000 1.107 624 N HN 0.051 nan 8.380 nan 0.000 0.519 625 c N 1.647 120.247 118.600 -0.001 0.000 2.322 625 c HA 0.588 5.181 4.570 0.038 0.000 0.324 625 c C -1.963 172.105 174.090 -0.036 0.000 1.284 625 c CA -1.418 54.896 56.329 -0.024 0.000 1.606 625 c CB 1.177 43.630 42.510 -0.094 0.000 2.251 625 c HN 0.125 nan 8.230 nan 0.000 0.502 626 P HA 0.158 nan 4.420 nan 0.000 0.282 626 P C 0.739 178.038 177.300 -0.001 0.000 1.373 626 P CA 0.102 63.182 63.100 -0.033 0.000 1.001 626 P CB 0.311 31.987 31.700 -0.040 0.000 1.489 627 D N 1.218 121.627 120.400 0.014 0.000 2.269 627 D HA -0.237 4.426 4.640 0.038 0.000 0.191 627 D C 1.395 177.732 176.300 0.061 0.000 1.007 627 D CA 1.712 55.731 54.000 0.033 0.000 0.855 627 D CB 0.006 40.824 40.800 0.031 0.000 0.979 627 D HN 0.313 nan 8.370 nan 0.000 0.452 628 K N -1.308 119.159 120.400 0.111 0.000 2.286 628 K HA 0.156 4.499 4.320 0.038 0.000 0.203 628 K C 0.307 177.043 176.600 0.226 0.000 1.078 628 K CA -0.068 56.314 56.287 0.158 0.000 0.957 628 K CB 1.085 33.705 32.500 0.199 0.000 1.018 628 K HN 0.062 nan 8.250 nan 0.000 0.484 629 F N 0.456 120.438 119.950 0.053 0.000 2.635 629 F HA 0.290 4.841 4.527 0.039 0.000 0.314 629 F C -1.846 173.923 175.800 -0.053 0.000 1.119 629 F CA -1.202 56.753 58.000 -0.074 0.000 1.000 629 F CB 1.410 40.230 39.000 -0.300 0.000 1.278 629 F HN -0.117 nan 8.300 nan 0.000 0.446 630 c N 7.210 125.244 118.600 -0.942 0.000 2.293 630 c HA 0.345 4.938 4.570 0.038 0.000 0.323 630 c C 1.281 174.642 174.090 -1.215 0.000 1.240 630 c CA -0.694 55.169 56.329 -0.776 0.000 1.497 630 c CB 0.406 42.665 42.510 -0.418 0.000 2.171 630 c HN 0.974 nan 8.230 nan 0.000 0.465 631 L N 2.817 123.363 121.223 -1.128 0.000 2.131 631 L HA 0.039 4.402 4.340 0.038 0.000 0.210 631 L C 1.237 177.679 176.870 -0.713 0.000 1.092 631 L CA 2.179 56.344 54.840 -1.126 0.000 0.759 631 L CB -0.418 40.823 42.059 -1.364 0.000 0.903 631 L HN 0.652 nan 8.230 nan 0.000 0.435 632 F N -0.337 119.386 119.950 -0.378 0.000 2.668 632 F HA 0.349 4.900 4.527 0.040 0.000 0.297 632 F C 0.478 176.184 175.800 -0.156 0.000 1.124 632 F CA -0.649 57.216 58.000 -0.224 0.000 1.353 632 F CB -0.576 38.289 39.000 -0.225 0.000 0.992 632 F HN -0.173 nan 8.300 nan 0.000 0.524 633 K N 0.054 120.402 120.400 -0.086 0.000 2.427 633 K HA 0.521 4.864 4.320 0.038 0.000 0.252 633 K C 0.381 176.945 176.600 -0.061 0.000 0.931 633 K CA -0.096 56.152 56.287 -0.065 0.000 0.793 633 K CB 2.013 34.447 32.500 -0.111 0.000 1.211 633 K HN -0.003 nan 8.250 nan 0.000 0.426 634 S N -0.100 115.604 115.700 0.006 0.000 3.088 634 S HA 0.122 4.615 4.470 0.038 0.000 0.249 634 S C -0.529 174.101 174.600 0.049 0.000 0.877 634 S CA -0.498 57.724 58.200 0.037 0.000 1.184 634 S CB -0.082 63.165 63.200 0.078 0.000 1.170 634 S HN 0.661 nan 8.310 nan 0.000 0.603 635 E N 1.158 121.378 120.200 0.032 0.000 2.257 635 E HA -0.162 4.211 4.350 0.038 0.000 0.217 635 E C 0.121 176.760 176.600 0.065 0.000 1.248 635 E CA 0.667 57.090 56.400 0.037 0.000 0.691 635 E CB -2.324 27.398 29.700 0.035 0.000 1.185 635 E HN 0.612 nan 8.360 nan 0.000 0.377 636 T N -1.812 112.783 114.554 0.068 0.000 5.060 636 T HA -0.312 4.061 4.350 0.038 0.000 0.309 636 T C 0.757 175.549 174.700 0.152 0.000 1.248 636 T CA 2.119 64.277 62.100 0.098 0.000 2.322 636 T CB -0.532 68.387 68.868 0.085 0.000 1.982 636 T HN 0.463 nan 8.240 nan 0.000 0.955 637 K N 0.610 121.096 120.400 0.142 0.000 2.367 637 K HA 0.219 4.562 4.320 0.038 0.000 0.194 637 K C 0.805 177.511 176.600 0.177 0.000 1.027 637 K CA 0.207 56.595 56.287 0.169 0.000 1.075 637 K CB 0.270 32.858 32.500 0.147 0.000 0.845 637 K HN 0.345 nan 8.250 nan 0.000 0.529 638 N N 1.640 120.436 118.700 0.160 0.000 2.705 638 N HA -0.191 4.571 4.740 0.038 0.000 0.255 638 N C -1.060 174.565 175.510 0.192 0.000 1.008 638 N CA 0.842 54.000 53.050 0.179 0.000 0.742 638 N CB -1.396 37.217 38.487 0.210 0.000 0.906 638 N HN 0.260 nan 8.380 nan 0.000 0.541 639 L N 0.661 121.985 121.223 0.169 0.000 2.281 639 L HA 0.273 4.635 4.340 0.038 0.000 0.285 639 L C 1.873 178.828 176.870 0.142 0.000 1.074 639 L CA -0.474 54.460 54.840 0.156 0.000 0.817 639 L CB 0.583 42.724 42.059 0.136 0.000 1.168 639 L HN 0.278 nan 8.230 nan 0.000 0.434 640 L N 1.595 122.875 121.223 0.094 0.000 3.417 640 L HA -0.337 4.025 4.340 0.038 0.000 0.368 640 L C -0.334 176.297 176.870 -0.399 0.000 0.810 640 L CA 1.472 56.253 54.840 -0.099 0.000 3.108 640 L CB -1.128 40.849 42.059 -0.136 0.000 0.687 640 L HN 0.406 nan 8.230 nan 0.000 0.756 641 F N -0.642 119.438 119.950 0.217 0.000 2.629 641 F HA 0.476 5.025 4.527 0.037 0.000 0.316 641 F C 0.544 176.423 175.800 0.131 0.000 1.081 641 F CA -0.999 57.118 58.000 0.195 0.000 0.954 641 F CB 0.729 39.855 39.000 0.210 0.000 1.337 641 F HN -0.159 nan 8.300 nan 0.000 0.474 642 N N 1.244 120.092 118.700 0.248 0.000 2.492 642 N HA 0.014 4.776 4.740 0.038 0.000 0.260 642 N C 0.310 175.860 175.510 0.068 0.000 1.215 642 N CA 0.188 53.297 53.050 0.097 0.000 0.923 642 N CB 0.826 39.273 38.487 -0.067 0.000 1.092 642 N HN 0.580 nan 8.380 nan 0.000 0.448 643 D N 0.510 120.942 120.400 0.054 0.000 2.263 643 D HA -0.135 4.527 4.640 0.038 0.000 0.208 643 D C 1.185 177.471 176.300 -0.024 0.000 0.971 643 D CA 1.002 55.024 54.000 0.038 0.000 0.867 643 D CB -0.078 40.744 40.800 0.036 0.000 0.929 643 D HN 0.612 nan 8.370 nan 0.000 0.492 644 N N 0.047 118.699 118.700 -0.079 0.000 2.461 644 N HA -0.073 4.690 4.740 0.038 0.000 0.188 644 N C -0.189 175.222 175.510 -0.164 0.000 1.134 644 N CA 0.134 53.114 53.050 -0.116 0.000 0.878 644 N CB -0.667 37.736 38.487 -0.141 0.000 0.972 644 N HN -0.206 nan 8.380 nan 0.000 0.456 645 T N 0.861 115.278 114.554 -0.230 0.000 2.867 645 T HA -0.025 4.348 4.350 0.038 0.000 0.297 645 T C 0.910 175.350 174.700 -0.433 0.000 0.989 645 T CA -0.078 61.768 62.100 -0.423 0.000 1.159 645 T CB 1.530 69.936 68.868 -0.769 0.000 0.928 645 T HN 0.295 nan 8.240 nan 0.000 0.538 646 E N 0.961 120.973 120.200 -0.314 0.000 2.102 646 E HA 0.039 4.412 4.350 0.038 0.000 0.190 646 E C 0.804 177.300 176.600 -0.175 0.000 0.971 646 E CA 0.519 56.814 56.400 -0.174 0.000 0.821 646 E CB 0.349 29.984 29.700 -0.109 0.000 0.777 646 E HN 0.880 nan 8.360 nan 0.000 0.460 647 c N -1.963 116.471 118.600 -0.277 0.000 3.295 647 c HA 0.588 5.181 4.570 0.038 0.000 0.341 647 c C -1.109 172.837 174.090 -0.240 0.000 1.418 647 c CA -1.382 54.838 56.329 -0.181 0.000 1.240 647 c CB 0.181 42.676 42.510 -0.026 0.000 1.562 647 c HN 0.112 nan 8.230 nan 0.000 0.457 648 L N 2.148 123.321 121.223 -0.084 0.000 2.289 648 L HA 0.699 5.061 4.340 0.038 0.000 0.285 648 L C 0.608 177.495 176.870 0.028 0.000 1.049 648 L CA -0.082 54.750 54.840 -0.013 0.000 0.804 648 L CB 1.346 43.449 42.059 0.073 0.000 1.195 648 L HN 1.041 nan 8.230 nan 0.000 0.428 649 A N 3.884 126.726 122.820 0.037 0.000 2.340 649 A HA 0.602 4.944 4.320 0.038 0.000 0.331 649 A C -0.533 177.087 177.584 0.059 0.000 1.140 649 A CA -0.790 51.270 52.037 0.039 0.000 0.801 649 A CB 0.979 19.993 19.000 0.024 0.000 1.234 649 A HN 0.680 nan 8.150 nan 0.000 0.469 650 K N 1.154 121.586 120.400 0.052 0.000 2.295 650 K HA 0.286 4.629 4.320 0.038 0.000 0.270 650 K C 0.389 177.026 176.600 0.062 0.000 1.011 650 K CA -0.214 56.107 56.287 0.057 0.000 0.953 650 K CB 0.726 33.255 32.500 0.049 0.000 0.956 650 K HN 0.630 nan 8.250 nan 0.000 0.477 651 L N 1.134 122.399 121.223 0.069 0.000 2.056 651 L HA 0.106 4.469 4.340 0.038 0.000 0.202 651 L C 0.780 177.696 176.870 0.078 0.000 1.086 651 L CA 0.732 55.627 54.840 0.091 0.000 0.758 651 L CB -0.374 41.743 42.059 0.096 0.000 0.912 651 L HN 0.996 nan 8.230 nan 0.000 0.446 652 G N -1.046 107.794 108.800 0.065 0.000 3.307 652 G HA2 0.163 4.146 3.960 0.038 0.000 0.686 652 G HA3 0.163 4.146 3.960 0.038 0.000 0.686 652 G C 0.549 175.482 174.900 0.055 0.000 0.983 652 G CA -0.180 44.952 45.100 0.052 0.000 0.804 652 G HN 0.866 nan 8.290 nan 0.000 0.531 653 G N 2.112 110.940 108.800 0.046 0.000 2.194 653 G HA2 -0.087 3.896 3.960 0.038 0.000 0.236 653 G HA3 -0.087 3.896 3.960 0.038 0.000 0.236 653 G C 0.629 175.560 174.900 0.051 0.000 0.987 653 G CA 0.615 45.742 45.100 0.044 0.000 0.635 653 G HN 2.207 nan 8.290 nan 0.000 0.520 654 R N -0.662 119.873 120.500 0.058 0.000 2.837 654 R HA -0.142 4.221 4.340 0.038 0.000 0.264 654 R C -2.264 174.077 176.300 0.069 0.000 0.906 654 R CA 0.689 56.825 56.100 0.060 0.000 0.711 654 R CB -1.690 28.640 30.300 0.049 0.000 1.701 654 R HN 0.431 nan 8.270 nan 0.000 0.514 655 P HA -0.030 nan 4.420 nan 0.000 0.269 655 P C 0.555 177.916 177.300 0.100 0.000 1.217 655 P CA 0.252 63.420 63.100 0.113 0.000 0.783 655 P CB 0.577 32.398 31.700 0.202 0.000 0.898 656 T N -1.308 113.295 114.554 0.082 0.000 2.862 656 T HA 0.215 4.588 4.350 0.038 0.000 0.276 656 T C 1.088 175.859 174.700 0.119 0.000 0.974 656 T CA -0.251 61.897 62.100 0.080 0.000 0.966 656 T CB 0.236 69.106 68.868 0.003 0.000 1.072 656 T HN 0.473 nan 8.240 nan 0.000 0.538 657 Y N -0.106 120.247 120.300 0.089 0.000 2.274 657 Y HA 0.067 4.639 4.550 0.037 0.000 0.290 657 Y C 2.121 178.121 175.900 0.167 0.000 1.145 657 Y CA 1.283 59.464 58.100 0.135 0.000 1.203 657 Y CB -0.764 37.742 38.460 0.075 0.000 0.984 657 Y HN 0.724 nan 8.280 nan 0.000 0.533 658 E N 0.746 120.468 120.200 -0.796 0.000 2.072 658 E HA -0.175 4.198 4.350 0.038 0.000 0.191 658 E C 1.973 178.488 176.600 -0.142 0.000 0.985 658 E CA 1.465 57.551 56.400 -0.523 0.000 0.801 658 E CB -0.129 29.236 29.700 -0.559 0.000 0.750 658 E HN 0.714 nan 8.360 nan 0.000 0.452 659 E N 0.031 120.185 120.200 -0.076 0.000 2.106 659 E HA -0.189 4.184 4.350 0.038 0.000 0.192 659 E C 1.831 178.467 176.600 0.059 0.000 0.984 659 E CA 0.739 57.140 56.400 0.001 0.000 0.806 659 E CB -0.127 29.586 29.700 0.021 0.000 0.750 659 E HN 0.268 nan 8.360 nan 0.000 0.458 660 Y N 1.356 121.677 120.300 0.033 0.000 2.145 660 Y HA -0.170 4.403 4.550 0.039 0.000 0.286 660 Y C 1.861 177.826 175.900 0.108 0.000 1.145 660 Y CA 1.375 59.524 58.100 0.081 0.000 1.148 660 Y CB -0.088 38.445 38.460 0.122 0.000 0.981 660 Y HN -0.062 nan 8.280 nan 0.000 0.507 661 L N -0.365 120.925 121.223 0.112 0.000 2.156 661 L HA 0.123 4.486 4.340 0.038 0.000 0.208 661 L C 1.090 178.000 176.870 0.067 0.000 1.095 661 L CA 0.702 55.624 54.840 0.138 0.000 0.770 661 L CB -1.041 41.226 42.059 0.347 0.000 0.914 661 L HN 0.457 nan 8.230 nan 0.000 0.439 662 G N -1.037 107.779 108.800 0.027 0.000 2.712 662 G HA2 -0.196 3.786 3.960 0.038 0.000 0.686 662 G HA3 -0.196 3.786 3.960 0.038 0.000 0.686 662 G C 0.247 175.166 174.900 0.032 0.000 1.181 662 G CA -0.289 44.816 45.100 0.008 0.000 0.762 662 G HN -0.047 nan 8.290 nan 0.000 0.641 663 T N 0.453 115.012 114.554 0.008 0.000 2.881 663 T HA -0.059 4.314 4.350 0.038 0.000 0.270 663 T C 2.002 176.716 174.700 0.022 0.000 1.068 663 T CA 2.011 64.116 62.100 0.008 0.000 1.131 663 T CB -0.114 68.752 68.868 -0.004 0.000 0.871 663 T HN 0.604 nan 8.240 nan 0.000 0.479 664 E N -0.259 119.960 120.200 0.033 0.000 2.031 664 E HA -0.155 4.218 4.350 0.038 0.000 0.193 664 E C 1.953 178.610 176.600 0.094 0.000 0.994 664 E CA 1.026 57.451 56.400 0.043 0.000 0.800 664 E CB -0.148 29.569 29.700 0.028 0.000 0.752 664 E HN 0.506 nan 8.360 nan 0.000 0.447 665 Y N 0.752 121.028 120.300 -0.039 0.000 2.200 665 Y HA -0.162 4.412 4.550 0.040 0.000 0.290 665 Y C 2.052 177.937 175.900 -0.025 0.000 1.137 665 Y CA 0.780 58.856 58.100 -0.039 0.000 1.163 665 Y CB -0.424 38.012 38.460 -0.041 0.000 0.988 665 Y HN -0.134 nan 8.280 nan 0.000 0.518 666 V N 0.123 119.999 119.914 -0.064 0.000 2.407 666 V HA -0.334 3.809 4.120 0.038 0.000 0.248 666 V C 2.481 178.513 176.094 -0.103 0.000 1.055 666 V CA 2.591 64.836 62.300 -0.092 0.000 1.049 666 V CB -1.305 30.552 31.823 0.056 0.000 0.662 666 V HN 0.666 nan 8.190 nan 0.000 0.455 667 T N -1.583 112.938 114.554 -0.054 0.000 2.904 667 T HA -0.038 4.335 4.350 0.038 0.000 0.267 667 T C 1.962 176.612 174.700 -0.083 0.000 1.059 667 T CA 1.173 63.246 62.100 -0.045 0.000 1.137 667 T CB -0.393 68.466 68.868 -0.015 0.000 0.879 667 T HN 0.446 nan 8.240 nan 0.000 0.467 668 A N 2.237 125.002 122.820 -0.091 0.000 1.873 668 A HA -0.008 4.335 4.320 0.038 0.000 0.218 668 A C 2.394 179.863 177.584 -0.191 0.000 1.193 668 A CA 1.797 53.777 52.037 -0.094 0.000 0.629 668 A CB -1.006 17.993 19.000 -0.002 0.000 0.826 668 A HN 0.591 nan 8.150 nan 0.000 0.447 669 I N -0.313 120.028 120.570 -0.383 0.000 2.179 669 I HA -0.295 3.898 4.170 0.038 0.000 0.242 669 I C 3.007 178.900 176.117 -0.372 0.000 1.088 669 I CA 1.070 62.064 61.300 -0.511 0.000 1.357 669 I CB -0.547 36.841 38.000 -1.020 0.000 1.051 669 I HN 0.380 nan 8.210 nan 0.000 0.409 670 A N 1.182 123.839 122.820 -0.272 0.000 1.892 670 A HA -0.260 4.083 4.320 0.038 0.000 0.218 670 A C 2.143 179.696 177.584 -0.052 0.000 1.188 670 A CA 2.167 54.154 52.037 -0.082 0.000 0.631 670 A CB -0.867 18.139 19.000 0.010 0.000 0.822 670 A HN 0.466 nan 8.150 nan 0.000 0.447 671 N N -0.543 118.121 118.700 -0.060 0.000 2.166 671 N HA -0.136 4.627 4.740 0.038 0.000 0.186 671 N C 1.661 177.155 175.510 -0.027 0.000 1.019 671 N CA 1.580 54.610 53.050 -0.033 0.000 0.856 671 N CB -0.316 38.151 38.487 -0.034 0.000 0.993 671 N HN 0.429 nan 8.380 nan 0.000 0.426 672 L N 2.174 123.363 121.223 -0.056 0.000 2.093 672 L HA -0.047 4.316 4.340 0.038 0.000 0.208 672 L C 1.802 178.686 176.870 0.022 0.000 1.085 672 L CA 1.666 56.486 54.840 -0.034 0.000 0.755 672 L CB -0.383 41.619 42.059 -0.094 0.000 0.904 672 L HN -0.109 nan 8.230 nan 0.000 0.435 673 K N -0.005 120.390 120.400 -0.009 0.000 2.283 673 K HA -0.133 4.210 4.320 0.038 0.000 0.202 673 K C 1.958 178.593 176.600 0.059 0.000 1.048 673 K CA 0.754 57.061 56.287 0.034 0.000 0.948 673 K CB -0.209 32.300 32.500 0.014 0.000 0.742 673 K HN 0.433 nan 8.250 nan 0.000 0.458 674 K N 0.259 120.685 120.400 0.044 0.000 2.280 674 K HA -0.080 4.263 4.320 0.038 0.000 0.202 674 K C 1.909 178.545 176.600 0.060 0.000 1.047 674 K CA 0.758 57.071 56.287 0.044 0.000 0.942 674 K CB -0.072 32.445 32.500 0.028 0.000 0.739 674 K HN 0.107 nan 8.250 nan 0.000 0.457 675 c N 0.313 118.971 118.600 0.097 0.000 2.468 675 c HA 0.084 4.677 4.570 0.038 0.000 0.277 675 c C 1.383 175.550 174.090 0.128 0.000 1.400 675 c CA -0.019 56.381 56.329 0.119 0.000 1.770 675 c CB -0.292 42.349 42.510 0.218 0.000 1.905 675 c HN 0.243 nan 8.230 nan 0.000 0.519 682 E N 0.335 120.543 120.200 0.013 0.000 2.151 682 E HA 0.823 5.196 4.350 0.038 0.000 0.275 682 E C -0.209 176.382 176.600 -0.016 0.000 0.936 682 E CA 0.259 56.656 56.400 -0.005 0.000 0.777 682 E CB 2.077 31.779 29.700 0.003 0.000 1.108 682 E HN 0.233 nan 8.360 nan 0.000 0.401 683 A N 1.332 124.129 122.820 -0.038 0.000 2.490 683 A HA 0.533 4.876 4.320 0.038 0.000 0.292 683 A C -1.494 176.041 177.584 -0.082 0.000 1.047 683 A CA -0.812 51.197 52.037 -0.047 0.000 0.632 683 A CB 0.802 19.776 19.000 -0.042 0.000 1.323 683 A HN 0.697 nan 8.150 nan 0.000 0.448 684 c N 0.747 119.292 118.600 -0.092 0.000 2.322 684 c HA 0.692 5.285 4.570 0.038 0.000 0.324 684 c C 1.651 175.599 174.090 -0.237 0.000 1.284 684 c CA 0.313 56.560 56.329 -0.137 0.000 1.606 684 c CB 0.307 42.778 42.510 -0.065 0.000 2.251 684 c HN 1.816 nan 8.230 nan 0.000 0.502 685 A N 4.357 126.914 122.820 -0.438 0.000 2.178 685 A HA 0.189 4.532 4.320 0.038 0.000 0.218 685 A C 0.383 177.470 177.584 -0.830 0.000 1.157 685 A CA 1.084 52.751 52.037 -0.617 0.000 0.689 685 A CB -0.303 18.265 19.000 -0.721 0.000 0.787 685 A HN 0.759 nan 8.150 nan 0.000 0.465 686 F N 0.000 119.940 119.950 -0.017 0.000 2.286 686 F HA 0.000 4.550 4.527 0.038 0.000 0.279 686 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 686 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574