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 2dsf_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 0.000 175.987 175.900 0.144 0.000 1.272 342 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 342 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 343 T N -1.721 113.047 114.554 0.357 0.000 3.174 343 T HA 0.353 4.732 4.350 0.048 0.000 0.269 343 T C 0.427 175.264 174.700 0.228 0.000 1.017 343 T CA -0.177 62.193 62.100 0.449 0.000 0.899 343 T CB 0.604 69.601 68.868 0.215 0.000 1.077 343 T HN -0.082 nan 8.240 nan 0.000 0.552 344 R N 1.471 122.101 120.500 0.216 0.000 2.295 344 R HA 0.608 4.976 4.340 0.048 0.000 0.324 344 R C -1.293 175.092 176.300 0.141 0.000 0.968 344 R CA -0.354 55.819 56.100 0.122 0.000 0.837 344 R CB 1.782 32.121 30.300 0.065 0.000 1.133 344 R HN 0.136 nan 8.270 nan 0.000 0.450 345 V N 4.452 124.423 119.914 0.095 0.000 2.483 345 V HA 0.316 4.465 4.120 0.048 0.000 0.295 345 V C -0.044 176.094 176.094 0.073 0.000 1.035 345 V CA -0.775 61.594 62.300 0.117 0.000 0.896 345 V CB 2.116 34.045 31.823 0.176 0.000 0.986 345 V HN 0.404 nan 8.190 nan 0.000 0.447 346 V N 4.290 124.255 119.914 0.084 0.000 2.333 346 V HA 0.298 4.446 4.120 0.048 0.000 0.274 346 V C -0.214 175.946 176.094 0.110 0.000 1.028 346 V CA -0.569 61.768 62.300 0.062 0.000 0.851 346 V CB 1.199 33.035 31.823 0.021 0.000 1.000 346 V HN 0.842 nan 8.190 nan 0.000 0.456 347 W N 4.677 125.926 121.300 -0.085 0.000 2.313 347 W HA 0.392 5.080 4.660 0.046 0.000 0.328 347 W C -0.272 176.232 176.519 -0.025 0.000 1.197 347 W CA -0.568 56.759 57.345 -0.031 0.000 1.235 347 W CB 1.750 31.202 29.460 -0.014 0.000 1.158 347 W HN 0.555 nan 8.180 nan 0.000 0.578 348 c N 5.566 124.034 118.600 -0.219 0.000 2.239 348 c HA 0.679 5.278 4.570 0.048 0.000 0.325 348 c C 0.363 174.458 174.090 0.008 0.000 1.231 348 c CA -0.339 55.924 56.329 -0.110 0.000 1.652 348 c CB -1.078 41.308 42.510 -0.207 0.000 2.284 348 c HN 0.547 nan 8.230 nan 0.000 0.499 349 A N 5.475 128.359 122.820 0.106 0.000 2.301 349 A HA 0.615 4.964 4.320 0.048 0.000 0.298 349 A C -0.355 177.248 177.584 0.032 0.000 1.185 349 A CA -0.248 51.868 52.037 0.132 0.000 0.830 349 A CB 0.579 19.667 19.000 0.147 0.000 1.112 349 A HN 0.799 nan 8.150 nan 0.000 0.508 350 V N 3.162 123.087 119.914 0.017 0.000 2.334 350 V HA 0.612 4.761 4.120 0.048 0.000 0.267 350 V C 0.871 176.937 176.094 -0.046 0.000 1.040 350 V CA 0.969 63.245 62.300 -0.040 0.000 0.866 350 V CB -0.261 31.525 31.823 -0.062 0.000 1.019 350 V HN 1.883 nan 8.190 nan 0.000 0.468 351 G N 7.367 116.134 108.800 -0.055 0.000 2.730 351 G HA2 -0.098 3.890 3.960 0.048 0.000 0.686 351 G HA3 -0.098 3.890 3.960 0.048 0.000 0.686 351 G C -1.675 173.213 174.900 -0.021 0.000 1.343 351 G CA -0.268 44.796 45.100 -0.059 0.000 0.826 351 G HN 0.487 nan 8.290 nan 0.000 0.582 352 P HA -0.085 nan 4.420 nan 0.000 0.216 352 P C 1.331 178.642 177.300 0.019 0.000 1.150 352 P CA 1.827 64.927 63.100 -0.001 0.000 0.837 352 P CB 0.137 31.832 31.700 -0.008 0.000 0.786 353 E N -0.059 120.154 120.200 0.022 0.000 2.106 353 E HA -0.149 4.230 4.350 0.048 0.000 0.192 353 E C 2.060 178.701 176.600 0.068 0.000 0.984 353 E CA 0.853 57.281 56.400 0.047 0.000 0.806 353 E CB -0.150 29.581 29.700 0.053 0.000 0.750 353 E HN 0.398 nan 8.360 nan 0.000 0.458 354 E N 0.272 120.514 120.200 0.069 0.000 2.285 354 E HA -0.134 4.245 4.350 0.048 0.000 0.194 354 E C 1.991 178.656 176.600 0.108 0.000 0.997 354 E CA 0.198 56.659 56.400 0.102 0.000 0.845 354 E CB 0.117 29.881 29.700 0.106 0.000 0.782 354 E HN 0.211 nan 8.360 nan 0.000 0.491 355 Q N 1.270 121.114 119.800 0.073 0.000 2.167 355 Q HA -0.173 4.196 4.340 0.048 0.000 0.202 355 Q C 1.969 178.007 176.000 0.064 0.000 0.970 355 Q CA 1.128 56.970 55.803 0.065 0.000 0.855 355 Q CB 0.138 28.896 28.738 0.034 0.000 0.911 355 Q HN 0.059 nan 8.270 nan 0.000 0.438 356 K N 0.424 120.863 120.400 0.064 0.000 2.186 356 K HA -0.081 4.268 4.320 0.048 0.000 0.202 356 K C 2.014 178.668 176.600 0.090 0.000 1.052 356 K CA 0.803 57.127 56.287 0.061 0.000 0.965 356 K CB 0.077 32.609 32.500 0.054 0.000 0.746 356 K HN -0.066 nan 8.250 nan 0.000 0.457 357 K N 0.110 120.585 120.400 0.125 0.000 2.296 357 K HA -0.087 4.262 4.320 0.048 0.000 0.200 357 K C 1.920 178.658 176.600 0.229 0.000 1.048 357 K CA 0.916 57.314 56.287 0.185 0.000 0.966 357 K CB -0.058 32.550 32.500 0.180 0.000 0.754 357 K HN 0.253 nan 8.250 nan 0.000 0.466 358 c N 1.074 119.784 118.600 0.184 0.000 2.500 358 c HA 0.040 4.639 4.570 0.048 0.000 0.279 358 c C 2.459 176.587 174.090 0.062 0.000 1.288 358 c CA 0.677 57.123 56.329 0.195 0.000 1.710 358 c CB -0.484 42.132 42.510 0.177 0.000 2.052 358 c HN 0.527 nan 8.230 nan 0.000 0.488 359 Q N -0.084 119.727 119.800 0.018 0.000 2.226 359 Q HA -0.258 4.111 4.340 0.048 0.000 0.204 359 Q C 2.195 178.135 176.000 -0.101 0.000 0.975 359 Q CA 1.642 57.417 55.803 -0.047 0.000 0.866 359 Q CB -0.199 28.522 28.738 -0.027 0.000 0.915 359 Q HN 0.746 nan 8.270 nan 0.000 0.440 360 Q N -0.502 119.244 119.800 -0.090 0.000 2.049 360 Q HA -0.179 4.189 4.340 0.048 0.000 0.198 360 Q C 1.675 177.345 176.000 -0.549 0.000 0.971 360 Q CA 1.177 56.847 55.803 -0.222 0.000 0.833 360 Q CB -0.119 28.569 28.738 -0.083 0.000 0.896 360 Q HN 0.480 nan 8.270 nan 0.000 0.434 361 W N 0.489 121.337 121.300 -0.754 0.000 2.363 361 W HA -0.106 4.583 4.660 0.048 0.000 0.296 361 W C 2.273 178.409 176.519 -0.638 0.000 1.212 361 W CA 1.512 58.263 57.345 -0.991 0.000 1.260 361 W CB -0.885 28.350 29.460 -0.375 0.000 1.131 361 W HN 0.059 nan 8.180 nan 0.000 0.530 362 S N 0.021 115.501 115.700 -0.367 0.000 2.383 362 S HA -0.270 4.228 4.470 0.048 0.000 0.229 362 S C 1.901 176.332 174.600 -0.280 0.000 1.030 362 S CA 1.915 59.885 58.200 -0.384 0.000 1.002 362 S CB -0.306 62.740 63.200 -0.257 0.000 0.829 362 S HN 0.510 nan 8.310 nan 0.000 0.467 363 Q N -0.108 119.540 119.800 -0.253 0.000 2.016 363 Q HA -0.062 4.306 4.340 0.048 0.000 0.200 363 Q C 2.396 178.297 176.000 -0.166 0.000 0.978 363 Q CA 1.300 56.994 55.803 -0.183 0.000 0.833 363 Q CB -0.162 28.477 28.738 -0.164 0.000 0.895 363 Q HN 0.447 nan 8.270 nan 0.000 0.427 364 Q N -0.093 119.553 119.800 -0.257 0.000 2.308 364 Q HA -0.125 4.244 4.340 0.048 0.000 0.209 364 Q C 1.809 177.834 176.000 0.042 0.000 0.985 364 Q CA 1.539 57.261 55.803 -0.136 0.000 0.881 364 Q CB -0.169 28.350 28.738 -0.365 0.000 0.917 364 Q HN 0.365 nan 8.270 nan 0.000 0.443 365 S N -1.772 113.885 115.700 -0.072 0.000 2.556 365 S HA 0.281 4.779 4.470 0.048 0.000 0.216 365 S C 1.337 175.943 174.600 0.011 0.000 0.970 365 S CA 0.369 58.590 58.200 0.035 0.000 0.912 365 S CB 0.310 63.444 63.200 -0.110 0.000 0.790 365 S HN 0.407 nan 8.310 nan 0.000 0.504 366 G N 1.921 110.710 108.800 -0.018 0.000 2.203 366 G HA2 -0.346 3.643 3.960 0.048 0.000 0.263 366 G HA3 -0.346 3.643 3.960 0.048 0.000 0.263 366 G C 0.290 175.166 174.900 -0.040 0.000 1.012 366 G CA 0.273 45.364 45.100 -0.016 0.000 0.749 366 G HN 0.726 nan 8.290 nan 0.000 0.512 367 Q N -2.372 117.377 119.800 -0.085 0.000 2.504 367 Q HA -0.182 4.187 4.340 0.048 0.000 0.274 367 Q C 0.842 176.787 176.000 -0.090 0.000 1.103 367 Q CA 0.819 56.555 55.803 -0.111 0.000 0.962 367 Q CB -1.711 26.976 28.738 -0.086 0.000 1.322 367 Q HN 0.618 nan 8.270 nan 0.000 0.500 368 N N 0.026 118.684 118.700 -0.071 0.000 2.521 368 N HA 0.046 4.814 4.740 0.048 0.000 0.188 368 N C 0.047 175.501 175.510 -0.093 0.000 1.146 368 N CA 0.603 53.638 53.050 -0.024 0.000 0.893 368 N CB 0.639 39.160 38.487 0.057 0.000 0.975 368 N HN 0.077 nan 8.380 nan 0.000 0.451 369 V N -0.036 119.738 119.914 -0.233 0.000 2.760 369 V HA 0.408 4.556 4.120 0.048 0.000 0.309 369 V C -0.136 175.763 176.094 -0.326 0.000 1.077 369 V CA -0.545 61.518 62.300 -0.395 0.000 0.910 369 V CB 2.423 33.650 31.823 -0.993 0.000 1.008 369 V HN -0.123 nan 8.190 nan 0.000 0.424 370 T N 2.533 116.959 114.554 -0.213 0.000 2.896 370 T HA 0.515 4.893 4.350 0.048 0.000 0.297 370 T C -0.912 173.751 174.700 -0.061 0.000 1.108 370 T CA -0.356 61.665 62.100 -0.131 0.000 1.004 370 T CB 1.600 70.424 68.868 -0.074 0.000 1.159 370 T HN 0.756 nan 8.240 nan 0.000 0.499 371 c N 2.034 120.613 118.600 -0.034 0.000 2.411 371 c HA 0.973 5.572 4.570 0.048 0.000 0.330 371 c C 0.530 174.630 174.090 0.017 0.000 1.224 371 c CA -0.926 55.419 56.329 0.027 0.000 1.770 371 c CB 0.303 42.836 42.510 0.038 0.000 2.297 371 c HN 1.030 nan 8.230 nan 0.000 0.507 372 A N 1.933 124.769 122.820 0.027 0.000 2.356 372 A HA 0.925 5.273 4.320 0.048 0.000 0.323 372 A C -0.355 177.230 177.584 0.003 0.000 1.119 372 A CA -0.249 51.786 52.037 -0.003 0.000 0.790 372 A CB 1.014 19.998 19.000 -0.027 0.000 1.273 372 A HN 0.832 nan 8.150 nan 0.000 0.452 373 T N 0.580 115.126 114.554 -0.013 0.000 2.893 373 T HA 0.743 5.121 4.350 0.048 0.000 0.293 373 T C -0.428 174.252 174.700 -0.034 0.000 1.027 373 T CA 0.135 62.227 62.100 -0.013 0.000 0.988 373 T CB 1.678 70.543 68.868 -0.005 0.000 1.043 373 T HN 1.458 nan 8.240 nan 0.000 0.461 374 A N 1.009 123.802 122.820 -0.045 0.000 2.515 374 A HA 0.741 5.089 4.320 0.048 0.000 0.296 374 A C 0.722 178.268 177.584 -0.064 0.000 1.094 374 A CA -0.671 51.330 52.037 -0.060 0.000 0.718 374 A CB 1.465 20.415 19.000 -0.084 0.000 1.307 374 A HN 0.652 nan 8.150 nan 0.000 0.408 375 S N -0.087 115.574 115.700 -0.064 0.000 2.558 375 S HA 0.181 4.679 4.470 0.048 0.000 0.217 375 S C 0.657 175.201 174.600 -0.094 0.000 0.975 375 S CA 1.065 59.221 58.200 -0.072 0.000 0.912 375 S CB -0.248 62.918 63.200 -0.058 0.000 0.776 375 S HN 1.264 nan 8.310 nan 0.000 0.526 376 T N -3.342 111.153 114.554 -0.098 0.000 2.853 376 T HA 0.315 4.694 4.350 0.048 0.000 0.311 376 T C 0.725 175.328 174.700 -0.162 0.000 1.307 376 T CA -0.570 61.459 62.100 -0.117 0.000 1.019 376 T CB 1.196 70.016 68.868 -0.081 0.000 1.264 376 T HN -0.225 nan 8.240 nan 0.000 0.497 377 T N 1.041 115.449 114.554 -0.243 0.000 2.788 377 T HA -0.094 4.285 4.350 0.048 0.000 0.268 377 T C 1.374 175.860 174.700 -0.358 0.000 1.044 377 T CA 1.719 63.582 62.100 -0.394 0.000 1.139 377 T CB -0.532 67.835 68.868 -0.835 0.000 0.867 377 T HN 0.684 nan 8.240 nan 0.000 0.454 378 D N 1.299 121.545 120.400 -0.257 0.000 2.117 378 D HA -0.096 4.572 4.640 0.048 0.000 0.197 378 D C 2.005 178.235 176.300 -0.117 0.000 0.987 378 D CA 0.962 54.917 54.000 -0.075 0.000 0.829 378 D CB -0.345 40.539 40.800 0.141 0.000 0.961 378 D HN 0.371 nan 8.370 nan 0.000 0.460 379 D N 0.057 120.397 120.400 -0.100 0.000 2.144 379 D HA -0.113 4.556 4.640 0.048 0.000 0.199 379 D C 2.213 178.404 176.300 -0.181 0.000 0.984 379 D CA 0.481 54.408 54.000 -0.120 0.000 0.834 379 D CB -0.376 40.376 40.800 -0.079 0.000 0.955 379 D HN 0.199 nan 8.370 nan 0.000 0.465 380 c N 1.084 119.574 118.600 -0.184 0.000 2.413 380 c HA -0.143 4.455 4.570 0.048 0.000 0.276 380 c C 2.749 176.695 174.090 -0.239 0.000 1.248 380 c CA 0.118 56.330 56.329 -0.196 0.000 1.742 380 c CB -0.840 41.551 42.510 -0.197 0.000 2.017 380 c HN 0.335 nan 8.230 nan 0.000 0.481 381 I N 0.324 120.728 120.570 -0.276 0.000 2.179 381 I HA -0.142 4.056 4.170 0.048 0.000 0.242 381 I C 2.522 178.404 176.117 -0.392 0.000 1.088 381 I CA 1.532 62.645 61.300 -0.312 0.000 1.357 381 I CB -1.762 36.048 38.000 -0.317 0.000 1.051 381 I HN 0.162 nan 8.210 nan 0.000 0.409 382 V N 1.332 120.945 119.914 -0.501 0.000 2.255 382 V HA -0.280 3.869 4.120 0.048 0.000 0.247 382 V C 2.729 178.655 176.094 -0.280 0.000 1.051 382 V CA 1.642 63.649 62.300 -0.490 0.000 1.018 382 V CB -0.621 30.941 31.823 -0.434 0.000 0.641 382 V HN 0.331 nan 8.190 nan 0.000 0.445 383 L N -0.350 120.743 121.223 -0.217 0.000 2.051 383 L HA -0.226 4.142 4.340 0.048 0.000 0.214 383 L C 2.470 179.248 176.870 -0.153 0.000 1.076 383 L CA 1.488 56.234 54.840 -0.157 0.000 0.758 383 L CB -0.739 41.241 42.059 -0.132 0.000 0.890 383 L HN 0.240 nan 8.230 nan 0.000 0.433 384 V N -0.130 119.677 119.914 -0.180 0.000 2.407 384 V HA -0.283 3.866 4.120 0.048 0.000 0.248 384 V C 2.413 178.419 176.094 -0.146 0.000 1.055 384 V CA 1.485 63.688 62.300 -0.161 0.000 1.049 384 V CB -0.340 31.372 31.823 -0.184 0.000 0.662 384 V HN 0.341 nan 8.190 nan 0.000 0.455 385 L N -0.361 120.756 121.223 -0.177 0.000 2.012 385 L HA -0.226 4.143 4.340 0.048 0.000 0.210 385 L C 2.658 179.459 176.870 -0.116 0.000 1.073 385 L CA 1.824 56.572 54.840 -0.153 0.000 0.748 385 L CB -0.589 41.352 42.059 -0.196 0.000 0.891 385 L HN 0.286 nan 8.230 nan 0.000 0.431 386 K N -0.463 119.866 120.400 -0.119 0.000 2.209 386 K HA -0.090 4.258 4.320 0.048 0.000 0.204 386 K C 1.353 177.909 176.600 -0.074 0.000 1.048 386 K CA 0.967 57.201 56.287 -0.088 0.000 0.940 386 K CB -0.158 32.289 32.500 -0.087 0.000 0.729 386 K HN 0.541 nan 8.250 nan 0.000 0.451 387 G N 1.240 109.992 108.800 -0.081 0.000 2.159 387 G HA2 -0.256 3.733 3.960 0.048 0.000 0.227 387 G HA3 -0.256 3.733 3.960 0.048 0.000 0.227 387 G C 0.476 175.342 174.900 -0.056 0.000 0.986 387 G CA 0.347 45.408 45.100 -0.065 0.000 0.651 387 G HN 0.385 nan 8.290 nan 0.000 0.523 388 E N -0.008 120.154 120.200 -0.064 0.000 2.427 388 E HA 0.462 4.841 4.350 0.048 0.000 0.196 388 E C 1.286 177.855 176.600 -0.052 0.000 1.028 388 E CA 0.812 57.181 56.400 -0.053 0.000 0.864 388 E CB 0.183 29.849 29.700 -0.057 0.000 0.813 388 E HN 0.892 nan 8.360 nan 0.000 0.514 389 A N -0.252 122.526 122.820 -0.070 0.000 2.569 389 A HA 0.337 4.685 4.320 0.048 0.000 0.290 389 A C -0.506 177.029 177.584 -0.082 0.000 1.136 389 A CA -0.733 51.260 52.037 -0.074 0.000 0.710 389 A CB 1.360 20.295 19.000 -0.108 0.000 1.303 389 A HN -0.079 nan 8.150 nan 0.000 0.413 390 D N -0.417 119.935 120.400 -0.079 0.000 2.463 390 D HA 0.441 5.109 4.640 0.048 0.000 0.237 390 D C 0.609 176.815 176.300 -0.156 0.000 1.013 390 D CA 1.602 55.559 54.000 -0.071 0.000 0.910 390 D CB 1.018 41.827 40.800 0.015 0.000 1.080 390 D HN 0.880 nan 8.370 nan 0.000 0.498 391 A N 0.324 122.954 122.820 -0.317 0.000 2.540 391 A HA 0.650 4.999 4.320 0.048 0.000 0.291 391 A C -1.822 175.140 177.584 -1.037 0.000 1.083 391 A CA -0.756 50.964 52.037 -0.529 0.000 0.650 391 A CB 0.999 19.734 19.000 -0.442 0.000 1.292 391 A HN 0.134 nan 8.150 nan 0.000 0.435 392 L N -1.634 119.031 121.223 -0.929 0.000 2.775 392 L HA 0.779 5.147 4.340 0.048 0.000 0.263 392 L C -1.165 175.477 176.870 -0.381 0.000 1.017 392 L CA -0.933 53.357 54.840 -0.918 0.000 0.891 392 L CB 1.828 43.577 42.059 -0.518 0.000 1.482 392 L HN 0.758 nan 8.230 nan 0.000 0.410 393 N N 0.699 119.329 118.700 -0.115 0.000 2.456 393 N HA 0.793 5.562 4.740 0.048 0.000 0.288 393 N C -1.555 173.984 175.510 0.049 0.000 1.059 393 N CA -0.263 52.825 53.050 0.064 0.000 0.946 393 N CB 1.316 39.863 38.487 0.101 0.000 1.150 393 N HN 0.709 nan 8.380 nan 0.000 0.479 394 L N 1.122 122.395 121.223 0.083 0.000 2.371 394 L HA 0.418 4.787 4.340 0.048 0.000 0.262 394 L C -0.456 176.357 176.870 -0.095 0.000 1.006 394 L CA -1.239 53.626 54.840 0.040 0.000 0.818 394 L CB 1.931 44.047 42.059 0.094 0.000 1.354 394 L HN 0.576 nan 8.230 nan 0.000 0.415 395 D N 0.622 120.783 120.400 -0.399 0.000 2.372 395 D HA 0.172 4.841 4.640 0.048 0.000 0.243 395 D C 1.328 177.645 176.300 0.029 0.000 1.121 395 D CA 0.361 53.940 54.000 -0.701 0.000 0.898 395 D CB 1.832 42.325 40.800 -0.511 0.000 1.202 395 D HN 0.626 nan 8.370 nan 0.000 0.428 396 G N 2.358 111.326 108.800 0.280 0.000 2.499 396 G HA2 -0.242 3.746 3.960 0.048 0.000 0.221 396 G HA3 -0.242 3.746 3.960 0.048 0.000 0.221 396 G C 1.346 176.470 174.900 0.374 0.000 1.109 396 G CA 0.707 46.044 45.100 0.396 0.000 0.749 396 G HN 0.635 nan 8.290 nan 0.000 0.568 397 G N -0.188 108.740 108.800 0.214 0.000 2.418 397 G HA2 -0.163 3.825 3.960 0.048 0.000 0.217 397 G HA3 -0.163 3.825 3.960 0.048 0.000 0.217 397 G C 1.540 176.476 174.900 0.060 0.000 1.158 397 G CA 0.855 45.998 45.100 0.071 0.000 0.771 397 G HN 0.434 nan 8.290 nan 0.000 0.545 398 Y N 0.409 120.791 120.300 0.136 0.000 2.395 398 Y HA 0.232 4.812 4.550 0.050 0.000 0.293 398 Y C 2.640 178.589 175.900 0.082 0.000 1.123 398 Y CA -0.433 57.721 58.100 0.089 0.000 1.227 398 Y CB -0.252 38.226 38.460 0.030 0.000 1.012 398 Y HN 0.124 nan 8.280 nan 0.000 0.552 399 I N -1.193 119.533 120.570 0.260 0.000 2.163 399 I HA -0.388 3.810 4.170 0.048 0.000 0.243 399 I C 2.284 178.477 176.117 0.128 0.000 1.085 399 I CA 1.694 63.103 61.300 0.182 0.000 1.347 399 I CB -0.519 37.641 38.000 0.267 0.000 1.044 399 I HN 0.175 nan 8.210 nan 0.000 0.408 400 Y N 1.859 122.227 120.300 0.114 0.000 2.053 400 Y HA -0.359 4.221 4.550 0.050 0.000 0.277 400 Y C 2.750 178.613 175.900 -0.061 0.000 1.159 400 Y CA 2.403 60.552 58.100 0.083 0.000 1.125 400 Y CB -0.910 37.588 38.460 0.063 0.000 0.969 400 Y HN 0.071 nan 8.280 nan 0.000 0.492 401 T N 0.889 115.452 114.554 0.015 0.000 2.607 401 T HA -0.297 4.082 4.350 0.048 0.000 0.267 401 T C 2.101 176.717 174.700 -0.141 0.000 1.049 401 T CA 2.110 64.186 62.100 -0.040 0.000 1.162 401 T CB -1.072 67.902 68.868 0.175 0.000 0.863 401 T HN 0.540 nan 8.240 nan 0.000 0.424 402 A N 1.369 124.131 122.820 -0.095 0.000 1.884 402 A HA -0.044 4.304 4.320 0.048 0.000 0.219 402 A C 2.650 180.050 177.584 -0.306 0.000 1.197 402 A CA 2.251 54.196 52.037 -0.154 0.000 0.637 402 A CB -1.527 17.409 19.000 -0.107 0.000 0.827 402 A HN 0.558 nan 8.150 nan 0.000 0.450 403 G N -0.702 107.753 108.800 -0.574 0.000 2.462 403 G HA2 -0.242 3.747 3.960 0.048 0.000 0.220 403 G HA3 -0.242 3.747 3.960 0.048 0.000 0.220 403 G C 1.596 176.035 174.900 -0.769 0.000 1.121 403 G CA 1.090 45.586 45.100 -1.007 0.000 0.758 403 G HN 0.606 nan 8.290 nan 0.000 0.559 404 K N -0.516 119.518 120.400 -0.611 0.000 2.211 404 K HA -0.013 4.336 4.320 0.048 0.000 0.203 404 K C 1.469 177.973 176.600 -0.160 0.000 1.050 404 K CA 0.739 56.846 56.287 -0.301 0.000 0.945 404 K CB -0.088 32.245 32.500 -0.278 0.000 0.732 404 K HN 0.322 nan 8.250 nan 0.000 0.451 405 c N 0.807 119.313 118.600 -0.158 0.000 2.589 405 c HA 0.282 4.881 4.570 0.048 0.000 0.307 405 c C 1.330 175.362 174.090 -0.097 0.000 1.328 405 c CA -0.089 56.190 56.329 -0.083 0.000 1.742 405 c CB -0.826 41.660 42.510 -0.039 0.000 2.037 405 c HN 0.749 nan 8.230 nan 0.000 0.592 406 G N 0.961 109.694 108.800 -0.113 0.000 2.179 406 G HA2 -0.220 3.769 3.960 0.048 0.000 0.260 406 G HA3 -0.220 3.769 3.960 0.048 0.000 0.260 406 G C 0.081 174.936 174.900 -0.074 0.000 0.977 406 G CA -0.007 45.048 45.100 -0.074 0.000 0.641 406 G HN 0.539 nan 8.290 nan 0.000 0.533 407 L N 0.442 121.597 121.223 -0.113 0.000 2.439 407 L HA 0.695 5.064 4.340 0.048 0.000 0.261 407 L C 0.993 177.826 176.870 -0.061 0.000 1.153 407 L CA -0.742 54.044 54.840 -0.091 0.000 0.808 407 L CB 1.248 43.238 42.059 -0.115 0.000 1.126 407 L HN 0.343 nan 8.230 nan 0.000 0.460 408 V N -1.065 118.832 119.914 -0.027 0.000 2.823 408 V HA 0.578 4.726 4.120 0.048 0.000 0.312 408 V C -2.663 173.428 176.094 -0.004 0.000 1.072 408 V CA -2.673 59.637 62.300 0.015 0.000 0.937 408 V CB 1.601 33.447 31.823 0.038 0.000 1.013 408 V HN 0.462 nan 8.190 nan 0.000 0.430 409 P HA 0.203 nan 4.420 nan 0.000 0.265 409 P C 0.341 177.611 177.300 -0.050 0.000 1.187 409 P CA 0.362 63.397 63.100 -0.109 0.000 0.766 409 P CB 1.159 32.716 31.700 -0.238 0.000 0.820 410 V N 3.008 122.897 119.914 -0.042 0.000 3.054 410 V HA 0.239 4.387 4.120 0.048 0.000 0.227 410 V C 0.634 176.757 176.094 0.047 0.000 1.252 410 V CA 0.626 62.941 62.300 0.025 0.000 1.279 410 V CB -0.244 31.617 31.823 0.063 0.000 1.118 410 V HN 0.294 nan 8.190 nan 0.000 0.504 411 L N -0.154 121.108 121.223 0.065 0.000 2.409 411 L HA 0.871 5.239 4.340 0.048 0.000 0.262 411 L C -0.805 176.126 176.870 0.102 0.000 0.992 411 L CA -0.531 54.370 54.840 0.102 0.000 0.817 411 L CB 2.171 44.326 42.059 0.160 0.000 1.350 411 L HN 0.236 nan 8.230 nan 0.000 0.411 412 A N 1.296 124.187 122.820 0.117 0.000 2.356 412 A HA 0.666 5.015 4.320 0.048 0.000 0.323 412 A C -0.796 176.871 177.584 0.139 0.000 1.119 412 A CA -0.575 51.554 52.037 0.153 0.000 0.790 412 A CB 1.189 20.318 19.000 0.214 0.000 1.273 412 A HN 0.726 nan 8.150 nan 0.000 0.452 413 E N 0.550 120.847 120.200 0.161 0.000 2.373 413 E HA 0.222 4.600 4.350 0.048 0.000 0.267 413 E C -0.653 175.958 176.600 0.018 0.000 1.032 413 E CA 0.079 56.514 56.400 0.059 0.000 0.889 413 E CB 0.752 30.503 29.700 0.086 0.000 0.984 413 E HN 0.618 nan 8.360 nan 0.000 0.425 414 N N 1.118 119.774 118.700 -0.073 0.000 2.260 414 N HA 0.277 5.046 4.740 0.048 0.000 0.293 414 N C -1.291 174.150 175.510 -0.114 0.000 1.058 414 N CA -0.691 52.323 53.050 -0.060 0.000 0.824 414 N CB 1.494 39.954 38.487 -0.044 0.000 1.551 414 N HN 0.367 nan 8.380 nan 0.000 0.475 415 R N 0.711 121.158 120.500 -0.089 0.000 2.919 415 R HA 0.442 4.810 4.340 0.048 0.000 0.260 415 R C -0.645 175.608 176.300 -0.079 0.000 1.067 415 R CA -1.030 55.007 56.100 -0.106 0.000 1.003 415 R CB 0.976 31.208 30.300 -0.114 0.000 1.192 415 R HN 0.291 nan 8.270 nan 0.000 0.488 416 K N 1.099 121.450 120.400 -0.082 0.000 2.550 416 K HA 0.047 4.395 4.320 0.048 0.000 0.280 416 K C -0.426 176.139 176.600 -0.058 0.000 0.987 416 K CA 0.171 56.418 56.287 -0.066 0.000 1.048 416 K CB 0.169 32.625 32.500 -0.074 0.000 0.879 416 K HN 0.788 nan 8.250 nan 0.000 0.491 417 S N -0.017 115.662 115.700 -0.035 0.000 2.570 417 S HA 0.301 4.799 4.470 0.048 0.000 0.286 417 S C 0.393 174.978 174.600 -0.025 0.000 1.099 417 S CA -0.587 57.599 58.200 -0.022 0.000 0.913 417 S CB 1.890 65.105 63.200 0.025 0.000 1.085 417 S HN 0.596 nan 8.310 nan 0.000 0.480 418 S N 0.139 115.817 115.700 -0.038 0.000 2.511 418 S HA 0.296 4.795 4.470 0.048 0.000 0.214 418 S C 0.420 174.991 174.600 -0.048 0.000 0.997 418 S CA -0.268 57.905 58.200 -0.044 0.000 0.908 418 S CB -0.159 63.006 63.200 -0.058 0.000 0.803 418 S HN 0.689 nan 8.310 nan 0.000 0.504 419 K N 1.187 121.555 120.400 -0.054 0.000 2.208 419 K HA 0.302 4.651 4.320 0.048 0.000 0.247 419 K C -0.849 175.731 176.600 -0.034 0.000 0.953 419 K CA -0.405 55.807 56.287 -0.126 0.000 0.837 419 K CB 0.573 32.947 32.500 -0.210 0.000 1.131 419 K HN 0.340 nan 8.250 nan 0.000 0.431 420 H N -0.237 118.819 119.070 -0.024 0.000 2.862 420 H HA -0.157 4.427 4.556 0.047 0.000 0.290 420 H C 0.759 176.075 175.328 -0.020 0.000 1.211 420 H CA 0.793 56.829 56.048 -0.020 0.000 1.140 420 H CB -1.373 28.377 29.762 -0.020 0.000 1.341 420 H HN 0.669 nan 8.280 nan 0.000 0.392 421 S N -2.139 113.606 115.700 0.075 0.000 2.414 421 S HA -0.102 4.396 4.470 0.048 0.000 0.227 421 S C 2.114 176.730 174.600 0.027 0.000 1.022 421 S CA 0.771 58.992 58.200 0.034 0.000 0.958 421 S CB 0.244 63.448 63.200 0.007 0.000 0.797 421 S HN 0.368 nan 8.310 nan 0.000 0.493 422 S N 1.962 117.681 115.700 0.032 0.000 2.383 422 S HA 0.144 4.643 4.470 0.048 0.000 0.227 422 S C 0.586 175.199 174.600 0.022 0.000 1.026 422 S CA 0.474 58.688 58.200 0.022 0.000 0.981 422 S CB -0.600 62.614 63.200 0.023 0.000 0.818 422 S HN 0.367 nan 8.310 nan 0.000 0.472 423 L N 2.367 123.610 121.223 0.034 0.000 2.426 423 L HA 0.255 4.623 4.340 0.048 0.000 0.271 423 L C 0.374 177.248 176.870 0.007 0.000 1.169 423 L CA -0.239 54.612 54.840 0.018 0.000 0.836 423 L CB -0.006 42.060 42.059 0.012 0.000 1.112 423 L HN -0.040 nan 8.230 nan 0.000 0.465 424 D N 0.163 120.564 120.400 0.002 0.000 2.361 424 D HA -0.012 4.656 4.640 0.048 0.000 0.239 424 D C 0.837 177.132 176.300 -0.008 0.000 1.200 424 D CA -0.053 53.947 54.000 -0.001 0.000 0.915 424 D CB 1.004 41.804 40.800 0.001 0.000 1.170 424 D HN 0.664 nan 8.370 nan 0.000 0.444 425 c N 1.420 120.015 118.600 -0.009 0.000 2.413 425 c HA -0.149 4.450 4.570 0.048 0.000 0.278 425 c C 2.620 176.703 174.090 -0.012 0.000 1.224 425 c CA 0.724 57.043 56.329 -0.016 0.000 1.732 425 c CB -0.876 41.623 42.510 -0.018 0.000 2.050 425 c HN 0.550 nan 8.230 nan 0.000 0.463 426 V N 1.232 121.147 119.914 0.001 0.000 2.660 426 V HA -0.208 3.941 4.120 0.048 0.000 0.257 426 V C 2.112 178.213 176.094 0.011 0.000 1.088 426 V CA 2.191 64.499 62.300 0.013 0.000 1.106 426 V CB -0.639 31.198 31.823 0.024 0.000 0.686 426 V HN 0.642 nan 8.190 nan 0.000 0.481 427 L N -1.804 119.418 121.223 -0.002 0.000 2.537 427 L HA 0.206 4.575 4.340 0.048 0.000 0.224 427 L C 1.428 178.275 176.870 -0.038 0.000 1.065 427 L CA -0.082 54.753 54.840 -0.008 0.000 0.860 427 L CB -0.033 42.023 42.059 -0.005 0.000 1.086 427 L HN 0.109 nan 8.230 nan 0.000 0.482 428 R N 1.970 122.437 120.500 -0.054 0.000 2.638 428 R HA 0.047 4.415 4.340 0.048 0.000 0.268 428 R C -2.179 174.030 176.300 -0.152 0.000 1.006 428 R CA -1.248 54.781 56.100 -0.119 0.000 1.088 428 R CB 0.356 30.603 30.300 -0.089 0.000 0.950 428 R HN -0.158 nan 8.270 nan 0.000 0.419 429 P HA -0.012 nan 4.420 nan 0.000 0.268 429 P C -0.833 176.377 177.300 -0.149 0.000 1.208 429 P CA 0.200 63.154 63.100 -0.244 0.000 0.777 429 P CB 0.655 32.085 31.700 -0.450 0.000 0.875 430 T N -1.760 112.761 114.554 -0.054 0.000 2.845 430 T HA 0.282 4.660 4.350 0.048 0.000 0.288 430 T C 0.765 175.456 174.700 -0.015 0.000 0.980 430 T CA -0.543 61.552 62.100 -0.008 0.000 1.071 430 T CB 1.130 70.032 68.868 0.056 0.000 0.941 430 T HN 0.325 nan 8.240 nan 0.000 0.487 431 E N 1.458 121.657 120.200 -0.002 0.000 2.318 431 E HA 0.349 4.728 4.350 0.048 0.000 0.193 431 E C 1.181 177.754 176.600 -0.045 0.000 0.998 431 E CA 0.209 56.606 56.400 -0.006 0.000 0.859 431 E CB 0.002 29.708 29.700 0.009 0.000 0.812 431 E HN 1.092 nan 8.360 nan 0.000 0.492 432 G N 0.783 109.562 108.800 -0.036 0.000 2.710 432 G HA2 -0.195 3.793 3.960 0.048 0.000 0.668 432 G HA3 -0.195 3.793 3.960 0.048 0.000 0.668 432 G C -1.073 173.807 174.900 -0.034 0.000 1.320 432 G CA -0.399 44.639 45.100 -0.102 0.000 0.860 432 G HN 0.208 nan 8.290 nan 0.000 0.538 433 Y N -2.302 117.923 120.300 -0.125 0.000 2.581 433 Y HA 0.794 5.370 4.550 0.043 0.000 0.345 433 Y C -0.150 175.655 175.900 -0.158 0.000 1.036 433 Y CA -1.987 56.028 58.100 -0.141 0.000 1.042 433 Y CB 1.163 39.536 38.460 -0.145 0.000 1.289 433 Y HN 0.624 nan 8.280 nan 0.000 0.471 434 L N 3.264 124.525 121.223 0.064 0.000 2.281 434 L HA 0.687 5.056 4.340 0.048 0.000 0.285 434 L C 0.210 177.141 176.870 0.102 0.000 1.074 434 L CA -1.076 53.746 54.840 -0.029 0.000 0.817 434 L CB 1.134 43.165 42.059 -0.047 0.000 1.168 434 L HN 0.908 nan 8.230 nan 0.000 0.434 435 A N 4.817 127.678 122.820 0.069 0.000 2.350 435 A HA 0.562 4.911 4.320 0.048 0.000 0.293 435 A C 0.058 177.736 177.584 0.157 0.000 1.231 435 A CA -0.449 51.679 52.037 0.151 0.000 0.883 435 A CB 0.295 19.355 19.000 0.100 0.000 1.133 435 A HN 0.582 nan 8.150 nan 0.000 0.533 436 V N -0.437 119.581 119.914 0.174 0.000 3.166 436 V HA 0.977 5.126 4.120 0.048 0.000 0.317 436 V C 0.142 176.372 176.094 0.227 0.000 1.136 436 V CA -0.606 61.800 62.300 0.176 0.000 1.035 436 V CB 1.578 33.478 31.823 0.129 0.000 1.110 436 V HN 1.446 nan 8.190 nan 0.000 0.450 437 A N 1.329 124.280 122.820 0.219 0.000 2.319 437 A HA 0.840 5.188 4.320 0.048 0.000 0.310 437 A C -0.719 176.912 177.584 0.078 0.000 1.152 437 A CA -0.574 51.573 52.037 0.184 0.000 0.783 437 A CB 1.271 20.523 19.000 0.421 0.000 1.184 437 A HN 1.232 nan 8.150 nan 0.000 0.474 438 V N 2.512 122.414 119.914 -0.021 0.000 2.667 438 V HA 0.788 4.937 4.120 0.048 0.000 0.308 438 V C 0.253 176.367 176.094 0.034 0.000 1.048 438 V CA -0.439 61.886 62.300 0.042 0.000 0.928 438 V CB 1.360 33.225 31.823 0.071 0.000 1.004 438 V HN 1.262 nan 8.190 nan 0.000 0.444 439 V N 0.725 120.716 119.914 0.128 0.000 3.181 439 V HA 0.769 4.917 4.120 0.048 0.000 0.308 439 V C -0.875 175.346 176.094 0.211 0.000 1.214 439 V CA -1.320 61.049 62.300 0.114 0.000 1.053 439 V CB 2.197 34.063 31.823 0.071 0.000 1.069 439 V HN 0.676 nan 8.190 nan 0.000 0.441 440 K N 1.737 122.202 120.400 0.109 0.000 2.258 440 K HA 0.378 4.727 4.320 0.048 0.000 0.284 440 K C 1.022 177.598 176.600 -0.039 0.000 1.051 440 K CA -0.266 56.024 56.287 0.006 0.000 0.923 440 K CB 1.313 33.780 32.500 -0.055 0.000 1.046 440 K HN 0.802 nan 8.250 nan 0.000 0.474 441 K N 3.191 123.531 120.400 -0.100 0.000 2.044 441 K HA -0.200 4.148 4.320 0.048 0.000 0.210 441 K C 1.329 177.891 176.600 -0.063 0.000 1.049 441 K CA 1.884 58.131 56.287 -0.067 0.000 0.927 441 K CB -0.177 32.266 32.500 -0.096 0.000 0.713 441 K HN 0.696 nan 8.250 nan 0.000 0.443 442 A N 1.320 124.083 122.820 -0.096 0.000 2.093 442 A HA -0.194 4.154 4.320 0.048 0.000 0.222 442 A C 1.285 178.841 177.584 -0.046 0.000 1.162 442 A CA 1.626 53.619 52.037 -0.073 0.000 0.655 442 A CB -0.589 18.358 19.000 -0.089 0.000 0.805 442 A HN 0.454 nan 8.150 nan 0.000 0.461 443 N N 1.092 119.769 118.700 -0.038 0.000 3.298 443 N HA 0.232 5.001 4.740 0.048 0.000 0.292 443 N C -0.673 174.832 175.510 -0.007 0.000 1.271 443 N CA -0.081 52.956 53.050 -0.020 0.000 1.184 443 N CB -0.320 38.157 38.487 -0.016 0.000 1.452 443 N HN 0.508 nan 8.380 nan 0.000 0.534 444 E N -0.730 119.465 120.200 -0.008 0.000 2.422 444 E HA 0.295 4.674 4.350 0.048 0.000 0.260 444 E C 1.262 177.866 176.600 0.007 0.000 1.108 444 E CA 0.670 57.070 56.400 0.000 0.000 0.943 444 E CB 0.391 30.089 29.700 -0.004 0.000 0.961 444 E HN 0.474 nan 8.360 nan 0.000 0.443 445 G N 1.080 109.889 108.800 0.014 0.000 2.347 445 G HA2 -0.317 3.671 3.960 0.048 0.000 0.247 445 G HA3 -0.317 3.671 3.960 0.048 0.000 0.247 445 G C 0.123 175.039 174.900 0.028 0.000 1.037 445 G CA 0.234 45.345 45.100 0.019 0.000 0.622 445 G HN 0.432 nan 8.290 nan 0.000 0.521 446 L N 3.130 124.369 121.223 0.027 0.000 2.584 446 L HA 0.545 4.913 4.340 0.048 0.000 0.272 446 L C 0.933 177.842 176.870 0.066 0.000 1.195 446 L CA 1.358 56.221 54.840 0.038 0.000 0.920 446 L CB 0.115 42.194 42.059 0.034 0.000 1.173 446 L HN 0.816 nan 8.230 nan 0.000 0.489 447 T N 1.380 115.981 114.554 0.079 0.000 2.865 447 T HA 0.174 4.553 4.350 0.048 0.000 0.294 447 T C 0.635 175.438 174.700 0.172 0.000 1.119 447 T CA -0.594 61.586 62.100 0.135 0.000 1.007 447 T CB 0.444 69.389 68.868 0.130 0.000 1.225 447 T HN 0.711 nan 8.240 nan 0.000 0.515 448 W N 1.380 122.736 121.300 0.092 0.000 2.341 448 W HA -0.162 4.515 4.660 0.027 0.000 0.283 448 W C 0.606 177.198 176.519 0.122 0.000 1.215 448 W CA 1.562 58.980 57.345 0.122 0.000 1.211 448 W CB -0.415 29.102 29.460 0.095 0.000 1.131 448 W HN 0.653 nan 8.180 nan 0.000 0.552 449 N N 0.233 119.023 118.700 0.150 0.000 2.424 449 N HA -0.085 4.683 4.740 0.048 0.000 0.178 449 N C 0.641 176.144 175.510 -0.011 0.000 1.060 449 N CA 1.277 54.370 53.050 0.072 0.000 0.901 449 N CB -0.141 38.428 38.487 0.137 0.000 0.979 449 N HN 0.035 nan 8.380 nan 0.000 0.451 450 S N 0.045 115.735 115.700 -0.015 0.000 2.222 450 S HA 0.416 4.915 4.470 0.048 0.000 0.173 450 S C 0.641 175.200 174.600 -0.070 0.000 1.466 450 S CA -0.574 57.600 58.200 -0.043 0.000 1.184 450 S CB -0.209 62.985 63.200 -0.011 0.000 1.168 450 S HN 0.079 nan 8.310 nan 0.000 0.475 451 L N 0.006 121.142 121.223 -0.145 0.000 2.803 451 L HA 0.383 4.752 4.340 0.048 0.000 0.246 451 L C 1.077 177.642 176.870 -0.509 0.000 1.100 451 L CA -0.132 54.621 54.840 -0.144 0.000 0.919 451 L CB 0.143 42.172 42.059 -0.051 0.000 1.285 451 L HN 0.396 nan 8.230 nan 0.000 0.522 452 K N 1.661 121.612 120.400 -0.748 0.000 2.453 452 K HA -0.069 4.280 4.320 0.048 0.000 0.280 452 K C -0.282 175.947 176.600 -0.619 0.000 1.045 452 K CA 0.680 56.242 56.287 -1.208 0.000 1.059 452 K CB 0.370 32.419 32.500 -0.751 0.000 0.901 452 K HN 0.105 nan 8.250 nan 0.000 0.475 453 D N 1.113 121.174 120.400 -0.564 0.000 2.876 453 D HA -0.147 4.521 4.640 0.048 0.000 0.196 453 D C -0.221 176.062 176.300 -0.028 0.000 1.014 453 D CA 1.137 55.014 54.000 -0.204 0.000 1.012 453 D CB -0.364 40.338 40.800 -0.163 0.000 1.080 453 D HN 0.498 nan 8.370 nan 0.000 0.438 454 K N 0.603 121.034 120.400 0.052 0.000 2.440 454 K HA 0.407 4.756 4.320 0.048 0.000 0.252 454 K C 0.796 177.549 176.600 0.255 0.000 1.044 454 K CA -0.155 56.217 56.287 0.141 0.000 0.962 454 K CB 0.629 33.219 32.500 0.151 0.000 1.269 454 K HN 0.015 nan 8.250 nan 0.000 0.505 455 K N 1.135 121.592 120.400 0.096 0.000 2.235 455 K HA 0.263 4.611 4.320 0.048 0.000 0.266 455 K C -0.414 176.053 176.600 -0.222 0.000 0.980 455 K CA -0.443 55.839 56.287 -0.008 0.000 0.849 455 K CB 1.548 34.034 32.500 -0.024 0.000 1.098 455 K HN 0.627 nan 8.250 nan 0.000 0.445 456 S N 0.516 115.964 115.700 -0.419 0.000 2.537 456 S HA 0.507 5.006 4.470 0.048 0.000 0.301 456 S C -0.354 174.161 174.600 -0.141 0.000 1.092 456 S CA -0.843 57.039 58.200 -0.529 0.000 1.048 456 S CB 1.082 63.624 63.200 -1.097 0.000 1.053 456 S HN 0.591 nan 8.310 nan 0.000 0.501 457 c N 3.276 121.769 118.600 -0.178 0.000 2.316 457 c HA 0.578 5.176 4.570 0.048 0.000 0.324 457 c C -0.102 174.014 174.090 0.043 0.000 1.226 457 c CA -0.558 55.746 56.329 -0.043 0.000 1.450 457 c CB -0.858 41.537 42.510 -0.191 0.000 2.123 457 c HN 0.901 nan 8.230 nan 0.000 0.454 458 H N 1.222 120.367 119.070 0.124 0.000 2.569 458 H HA 0.243 4.832 4.556 0.054 0.000 0.357 458 H C 1.053 176.462 175.328 0.135 0.000 1.153 458 H CA -0.141 56.048 56.048 0.234 0.000 1.193 458 H CB 2.071 32.047 29.762 0.357 0.000 1.602 458 H HN 0.678 nan 8.280 nan 0.000 0.523 459 T N 0.305 114.984 114.554 0.209 0.000 2.720 459 T HA 0.110 4.489 4.350 0.048 0.000 0.268 459 T C 0.875 175.520 174.700 -0.093 0.000 1.037 459 T CA 0.859 62.938 62.100 -0.036 0.000 1.144 459 T CB 0.149 68.915 68.868 -0.169 0.000 0.864 459 T HN 0.766 nan 8.240 nan 0.000 0.444 460 A N -0.808 122.054 122.820 0.070 0.000 2.395 460 A HA 0.530 4.878 4.320 0.048 0.000 0.296 460 A C -1.041 176.540 177.584 -0.005 0.000 0.983 460 A CA -0.595 51.476 52.037 0.057 0.000 0.581 460 A CB 0.327 19.368 19.000 0.069 0.000 1.426 460 A HN 0.347 nan 8.150 nan 0.000 0.503 461 V N 1.685 121.458 119.914 -0.235 0.000 2.775 461 V HA 0.438 4.587 4.120 0.048 0.000 0.299 461 V C 0.663 176.472 176.094 -0.475 0.000 1.062 461 V CA 1.488 63.333 62.300 -0.758 0.000 1.063 461 V CB 0.973 32.314 31.823 -0.804 0.000 0.994 461 V HN 1.049 nan 8.190 nan 0.000 0.483 462 D N 1.062 121.110 120.400 -0.588 0.000 2.946 462 D HA -0.160 4.509 4.640 0.048 0.000 0.202 462 D C 0.620 176.764 176.300 -0.260 0.000 1.068 462 D CA 1.186 55.032 54.000 -0.257 0.000 1.011 462 D CB -0.523 40.160 40.800 -0.194 0.000 1.105 462 D HN 0.661 nan 8.370 nan 0.000 0.425 463 R N -0.145 120.251 120.500 -0.174 0.000 2.543 463 R HA 0.458 4.826 4.340 0.048 0.000 0.268 463 R C 1.550 177.923 176.300 0.120 0.000 1.067 463 R CA -0.053 55.961 56.100 -0.144 0.000 1.142 463 R CB 0.490 30.699 30.300 -0.151 0.000 1.110 463 R HN -0.092 nan 8.270 nan 0.000 0.549 464 T N 0.611 115.273 114.554 0.180 0.000 2.770 464 T HA -0.103 4.276 4.350 0.048 0.000 0.263 464 T C 1.524 176.343 174.700 0.200 0.000 1.039 464 T CA 1.669 63.915 62.100 0.244 0.000 1.142 464 T CB 0.026 68.995 68.868 0.167 0.000 0.868 464 T HN 0.713 nan 8.240 nan 0.000 0.435 465 A N 0.505 123.494 122.820 0.281 0.000 2.115 465 A HA 0.501 4.849 4.320 0.048 0.000 0.211 465 A C 2.296 180.040 177.584 0.266 0.000 1.169 465 A CA 0.853 53.059 52.037 0.283 0.000 0.787 465 A CB -0.380 18.884 19.000 0.439 0.000 0.858 465 A HN 0.476 nan 8.150 nan 0.000 0.474 466 G N -2.620 106.335 108.800 0.258 0.000 2.838 466 G HA2 0.125 4.113 3.960 0.048 0.000 0.210 466 G HA3 0.125 4.113 3.960 0.048 0.000 0.210 466 G C 1.000 176.118 174.900 0.362 0.000 1.153 466 G CA 0.782 46.056 45.100 0.289 0.000 0.778 466 G HN 0.542 nan 8.290 nan 0.000 0.539 467 W N -0.184 121.147 121.300 0.051 0.000 5.056 467 W HA 0.053 4.744 4.660 0.053 0.000 0.174 467 W C 0.950 177.424 176.519 -0.075 0.000 2.712 467 W CA 0.179 57.528 57.345 0.007 0.000 2.038 467 W CB -0.412 29.042 29.460 -0.011 0.000 1.247 467 W HN 0.039 nan 8.180 nan 0.000 0.926 468 N N 1.708 120.524 118.700 0.193 0.000 2.258 468 N HA -0.171 4.598 4.740 0.048 0.000 0.187 468 N C 1.462 176.962 175.510 -0.018 0.000 1.012 468 N CA 1.900 54.996 53.050 0.078 0.000 0.870 468 N CB -0.351 38.243 38.487 0.179 0.000 0.977 468 N HN 0.138 nan 8.380 nan 0.000 0.434 469 I N 1.583 122.151 120.570 -0.003 0.000 2.206 469 I HA -0.077 4.122 4.170 0.048 0.000 0.239 469 I C -0.566 175.465 176.117 -0.144 0.000 1.078 469 I CA 0.858 62.137 61.300 -0.035 0.000 1.367 469 I CB -2.191 35.803 38.000 -0.010 0.000 1.078 469 I HN 0.030 nan 8.210 nan 0.000 0.413 470 P HA -0.151 nan 4.420 nan 0.000 0.217 470 P C 1.833 178.863 177.300 -0.449 0.000 1.150 470 P CA 1.556 64.402 63.100 -0.424 0.000 0.832 470 P CB -0.041 30.983 31.700 -1.126 0.000 0.787 471 M N -0.812 118.420 119.600 -0.613 0.000 2.288 471 M HA 0.065 4.574 4.480 0.048 0.000 0.266 471 M C 2.423 178.481 176.300 -0.402 0.000 1.072 471 M CA 1.431 56.316 55.300 -0.693 0.000 1.132 471 M CB -2.004 29.823 32.600 -1.288 0.000 1.386 471 M HN -0.018 nan 8.290 nan 0.000 0.432 472 G N 0.432 109.066 108.800 -0.277 0.000 2.422 472 G HA2 -0.136 3.853 3.960 0.048 0.000 0.218 472 G HA3 -0.136 3.853 3.960 0.048 0.000 0.218 472 G C 1.686 176.526 174.900 -0.100 0.000 1.146 472 G CA 0.437 45.453 45.100 -0.140 0.000 0.769 472 G HN 0.372 nan 8.290 nan 0.000 0.547 473 L N -0.111 121.058 121.223 -0.091 0.000 2.044 473 L HA 0.095 4.463 4.340 0.048 0.000 0.205 473 L C 2.798 179.662 176.870 -0.010 0.000 1.075 473 L CA 0.599 55.431 54.840 -0.012 0.000 0.747 473 L CB -0.337 41.754 42.059 0.054 0.000 0.903 473 L HN 0.149 nan 8.230 nan 0.000 0.435 474 I N -0.860 119.631 120.570 -0.131 0.000 2.361 474 I HA -0.241 3.957 4.170 0.048 0.000 0.251 474 I C 2.368 178.314 176.117 -0.285 0.000 1.133 474 I CA 0.803 61.880 61.300 -0.373 0.000 1.413 474 I CB -0.150 37.350 38.000 -0.834 0.000 1.073 474 I HN 0.028 nan 8.210 nan 0.000 0.424 475 V N 0.679 120.493 119.914 -0.165 0.000 2.453 475 V HA -0.204 3.945 4.120 0.048 0.000 0.247 475 V C 2.165 178.245 176.094 -0.024 0.000 1.048 475 V CA 1.661 63.934 62.300 -0.046 0.000 1.049 475 V CB -0.620 31.221 31.823 0.030 0.000 0.672 475 V HN 0.495 nan 8.190 nan 0.000 0.457 476 N N -0.397 118.286 118.700 -0.029 0.000 2.457 476 N HA -0.086 4.683 4.740 0.048 0.000 0.180 476 N C 1.725 177.237 175.510 0.005 0.000 1.050 476 N CA 0.923 53.968 53.050 -0.009 0.000 0.906 476 N CB 0.265 38.743 38.487 -0.014 0.000 0.968 476 N HN 0.595 nan 8.380 nan 0.000 0.445 477 Q N -1.678 118.127 119.800 0.009 0.000 2.378 477 Q HA 0.148 4.516 4.340 0.048 0.000 0.229 477 Q C 1.172 177.190 176.000 0.029 0.000 0.882 477 Q CA 0.419 56.246 55.803 0.039 0.000 0.936 477 Q CB 0.658 29.454 28.738 0.097 0.000 1.092 477 Q HN 0.073 nan 8.270 nan 0.000 0.535 478 T N -1.095 113.460 114.554 0.001 0.000 3.057 478 T HA 0.103 4.482 4.350 0.048 0.000 0.254 478 T C 1.252 175.962 174.700 0.017 0.000 1.094 478 T CA 0.912 63.018 62.100 0.011 0.000 1.088 478 T CB 0.083 68.937 68.868 -0.022 0.000 0.934 478 T HN 0.570 nan 8.240 nan 0.000 0.497 479 G N 1.291 110.098 108.800 0.012 0.000 2.196 479 G HA2 -0.273 3.716 3.960 0.048 0.000 0.268 479 G HA3 -0.273 3.716 3.960 0.048 0.000 0.268 479 G C 0.459 175.367 174.900 0.013 0.000 0.975 479 G CA 0.846 45.954 45.100 0.014 0.000 0.648 479 G HN 0.713 nan 8.290 nan 0.000 0.538 480 S N -2.259 113.451 115.700 0.016 0.000 2.758 480 S HA 0.629 5.127 4.470 0.048 0.000 0.292 480 S C 1.021 175.633 174.600 0.019 0.000 1.131 480 S CA 0.298 58.507 58.200 0.014 0.000 0.997 480 S CB 1.764 64.978 63.200 0.023 0.000 1.111 480 S HN 0.721 nan 8.310 nan 0.000 0.552 481 c N 0.757 119.348 118.600 -0.015 0.000 4.027 481 c HA 0.548 5.147 4.570 0.048 0.000 0.351 481 c C 1.450 175.386 174.090 -0.256 0.000 1.634 481 c CA 0.039 56.334 56.329 -0.058 0.000 1.897 481 c CB -0.632 41.840 42.510 -0.065 0.000 2.949 481 c HN 0.865 nan 8.230 nan 0.000 0.684 482 A N 1.047 123.783 122.820 -0.140 0.000 2.604 482 A HA 0.258 4.607 4.320 0.048 0.000 0.248 482 A C 1.101 178.651 177.584 -0.056 0.000 1.466 482 A CA -0.168 51.779 52.037 -0.149 0.000 1.222 482 A CB -1.305 17.665 19.000 -0.050 0.000 0.945 482 A HN 0.770 nan 8.150 nan 0.000 0.600 483 F N -0.105 119.875 119.950 0.049 0.000 2.583 483 F HA -0.126 4.431 4.527 0.049 0.000 0.297 483 F C 1.467 177.342 175.800 0.126 0.000 1.131 483 F CA 0.584 58.610 58.000 0.043 0.000 1.467 483 F CB -0.226 38.750 39.000 -0.039 0.000 1.097 483 F HN 0.436 nan 8.300 nan 0.000 0.586 484 D N 0.786 121.334 120.400 0.247 0.000 2.363 484 D HA -0.135 4.534 4.640 0.048 0.000 0.226 484 D C 0.855 177.292 176.300 0.229 0.000 1.020 484 D CA 0.539 54.730 54.000 0.319 0.000 0.892 484 D CB -0.422 40.458 40.800 0.133 0.000 0.900 484 D HN 0.589 nan 8.370 nan 0.000 0.531 485 E N -1.178 119.133 120.200 0.186 0.000 2.624 485 E HA 0.112 4.491 4.350 0.048 0.000 0.210 485 E C 0.320 177.000 176.600 0.132 0.000 0.997 485 E CA -0.410 56.068 56.400 0.130 0.000 0.999 485 E CB 0.176 29.916 29.700 0.067 0.000 1.040 485 E HN 0.125 nan 8.360 nan 0.000 0.469 486 F N 0.037 119.987 119.950 -0.001 0.000 2.374 486 F HA 0.201 4.752 4.527 0.041 0.000 0.291 486 F C 0.143 175.760 175.800 -0.306 0.000 1.084 486 F CA 0.410 58.291 58.000 -0.198 0.000 1.413 486 F CB 0.551 39.363 39.000 -0.314 0.000 1.099 486 F HN -0.176 nan 8.300 nan 0.000 0.534 487 F N 0.964 121.007 119.950 0.155 0.000 2.375 487 F HA 0.232 4.783 4.527 0.040 0.000 0.361 487 F C 1.595 177.428 175.800 0.054 0.000 1.117 487 F CA -0.637 57.407 58.000 0.073 0.000 1.037 487 F CB 0.927 40.056 39.000 0.215 0.000 1.192 487 F HN -0.043 nan 8.300 nan 0.000 0.452 488 S N 2.289 118.090 115.700 0.169 0.000 2.389 488 S HA -0.210 4.289 4.470 0.048 0.000 0.231 488 S C 0.434 175.115 174.600 0.136 0.000 1.052 488 S CA 1.279 59.544 58.200 0.108 0.000 1.053 488 S CB -0.268 62.966 63.200 0.058 0.000 0.886 488 S HN 0.721 nan 8.310 nan 0.000 0.456 489 Q N -0.802 119.098 119.800 0.167 0.000 2.418 489 Q HA 0.731 5.100 4.340 0.048 0.000 0.282 489 Q C -1.545 174.527 176.000 0.121 0.000 1.044 489 Q CA -0.604 55.276 55.803 0.129 0.000 0.813 489 Q CB 2.573 31.358 28.738 0.079 0.000 1.428 489 Q HN 0.329 nan 8.270 nan 0.000 0.402 490 S N -0.026 115.738 115.700 0.107 0.000 2.643 490 S HA 0.557 5.055 4.470 0.048 0.000 0.270 490 S C -1.750 172.910 174.600 0.100 0.000 1.166 490 S CA -0.609 57.644 58.200 0.087 0.000 0.815 490 S CB 1.784 65.052 63.200 0.114 0.000 1.139 490 S HN 0.713 nan 8.310 nan 0.000 0.472 491 c N 1.916 120.593 118.600 0.128 0.000 2.381 491 c HA 0.867 5.466 4.570 0.048 0.000 0.328 491 c C -0.582 173.615 174.090 0.177 0.000 1.190 491 c CA -0.069 56.353 56.329 0.154 0.000 1.369 491 c CB -0.560 42.064 42.510 0.191 0.000 2.029 491 c HN 0.976 nan 8.230 nan 0.000 0.448 492 A N 7.503 130.396 122.820 0.122 0.000 3.007 492 A HA 0.615 4.964 4.320 0.048 0.000 0.314 492 A C -2.897 174.720 177.584 0.055 0.000 1.153 492 A CA -0.872 51.218 52.037 0.088 0.000 0.780 492 A CB 0.302 19.299 19.000 -0.005 0.000 1.258 492 A HN 0.663 nan 8.150 nan 0.000 0.460 493 P HA 0.204 nan 4.420 nan 0.000 0.261 493 P C 1.292 178.633 177.300 0.068 0.000 1.165 493 P CA 2.637 65.826 63.100 0.148 0.000 0.759 493 P CB 0.707 32.607 31.700 0.334 0.000 0.772 494 G N 1.594 110.417 108.800 0.037 0.000 2.259 494 G HA2 -0.125 3.863 3.960 0.048 0.000 0.217 494 G HA3 -0.125 3.863 3.960 0.048 0.000 0.217 494 G C 0.417 175.283 174.900 -0.057 0.000 1.001 494 G CA 0.013 45.105 45.100 -0.012 0.000 0.627 494 G HN 0.833 nan 8.290 nan 0.000 0.501 495 A N 0.290 123.072 122.820 -0.064 0.000 2.287 495 A HA 0.565 4.914 4.320 0.048 0.000 0.273 495 A C 0.354 177.938 177.584 0.000 0.000 1.091 495 A CA 0.602 52.612 52.037 -0.045 0.000 0.817 495 A CB 0.289 19.276 19.000 -0.023 0.000 1.069 495 A HN 0.641 nan 8.150 nan 0.000 0.492 496 D N 0.732 121.141 120.400 0.014 0.000 2.502 496 D HA 0.087 4.755 4.640 0.048 0.000 0.249 496 D C -1.574 174.743 176.300 0.028 0.000 1.188 496 D CA -1.196 52.816 54.000 0.020 0.000 0.890 496 D CB 0.688 41.503 40.800 0.025 0.000 1.140 496 D HN 0.066 nan 8.370 nan 0.000 0.505 497 P HA -0.192 nan 4.420 nan 0.000 0.216 497 P C 0.515 177.834 177.300 0.031 0.000 1.157 497 P CA 1.884 65.000 63.100 0.026 0.000 0.880 497 P CB 0.126 31.836 31.700 0.017 0.000 0.791 498 K N -0.417 119.999 120.400 0.027 0.000 2.555 498 K HA 0.049 4.398 4.320 0.048 0.000 0.193 498 K C 0.974 177.596 176.600 0.036 0.000 1.032 498 K CA 0.211 56.515 56.287 0.028 0.000 1.004 498 K CB -0.455 32.058 32.500 0.021 0.000 0.804 498 K HN 0.265 nan 8.250 nan 0.000 0.496 499 S N 0.117 115.844 115.700 0.046 0.000 2.722 499 S HA 0.235 4.733 4.470 0.048 0.000 0.292 499 S C 1.232 175.875 174.600 0.072 0.000 1.135 499 S CA -1.051 57.185 58.200 0.059 0.000 1.003 499 S CB 1.567 64.810 63.200 0.070 0.000 1.067 499 S HN 0.286 nan 8.310 nan 0.000 0.546 500 R N 0.296 120.847 120.500 0.085 0.000 2.120 500 R HA 0.000 4.369 4.340 0.048 0.000 0.234 500 R C 1.818 178.188 176.300 0.117 0.000 1.123 500 R CA 1.294 57.452 56.100 0.097 0.000 0.975 500 R CB -1.199 29.166 30.300 0.108 0.000 0.866 500 R HN 0.639 nan 8.270 nan 0.000 0.446 501 L N 0.570 121.874 121.223 0.136 0.000 2.261 501 L HA -0.162 4.206 4.340 0.048 0.000 0.216 501 L C 1.850 178.784 176.870 0.105 0.000 1.114 501 L CA 0.808 55.734 54.840 0.144 0.000 0.777 501 L CB -0.156 42.007 42.059 0.174 0.000 0.910 501 L HN 0.382 nan 8.230 nan 0.000 0.440 502 c N -1.539 117.115 118.600 0.090 0.000 2.926 502 c HA 0.270 4.868 4.570 0.048 0.000 0.272 502 c C 2.813 176.952 174.090 0.082 0.000 1.249 502 c CA -0.103 56.275 56.329 0.081 0.000 1.691 502 c CB -0.464 42.083 42.510 0.062 0.000 1.983 502 c HN 0.566 nan 8.230 nan 0.000 0.615 503 A N 0.862 123.730 122.820 0.080 0.000 1.958 503 A HA -0.187 4.162 4.320 0.048 0.000 0.221 503 A C 1.684 179.317 177.584 0.081 0.000 1.178 503 A CA 1.809 53.889 52.037 0.072 0.000 0.642 503 A CB -0.403 18.639 19.000 0.069 0.000 0.816 503 A HN 0.466 nan 8.150 nan 0.000 0.453 504 L N -0.586 120.693 121.223 0.094 0.000 2.599 504 L HA 0.085 4.454 4.340 0.048 0.000 0.230 504 L C 0.881 177.878 176.870 0.212 0.000 1.141 504 L CA 0.030 54.936 54.840 0.110 0.000 0.877 504 L CB -0.888 41.206 42.059 0.058 0.000 1.009 504 L HN 0.415 nan 8.230 nan 0.000 0.447 505 c N -1.352 117.362 118.600 0.191 0.000 2.480 505 c HA 0.591 5.190 4.570 0.048 0.000 0.358 505 c C 1.544 175.685 174.090 0.085 0.000 1.309 505 c CA -0.133 56.322 56.329 0.211 0.000 2.465 505 c CB 0.894 43.486 42.510 0.138 0.000 2.379 505 c HN 0.485 nan 8.230 nan 0.000 0.642 506 A N -0.041 122.734 122.820 -0.075 0.000 2.600 506 A HA 0.604 4.952 4.320 0.048 0.000 0.252 506 A C 0.779 178.298 177.584 -0.108 0.000 1.200 506 A CA 0.832 52.801 52.037 -0.113 0.000 0.981 506 A CB -0.712 18.156 19.000 -0.221 0.000 1.207 506 A HN 2.242 nan 8.150 nan 0.000 0.577 507 G N 1.156 109.900 108.800 -0.093 0.000 2.888 507 G HA2 -0.083 3.906 3.960 0.048 0.000 0.441 507 G HA3 -0.083 3.906 3.960 0.048 0.000 0.441 507 G C -0.037 174.810 174.900 -0.088 0.000 1.461 507 G CA 0.094 45.152 45.100 -0.070 0.000 0.897 507 G HN 0.849 nan 8.290 nan 0.000 0.547 508 D N -0.178 120.184 120.400 -0.063 0.000 1.802 508 D HA 0.015 4.683 4.640 0.048 0.000 0.271 508 D C 1.521 177.793 176.300 -0.047 0.000 1.069 508 D CA 1.054 55.022 54.000 -0.053 0.000 0.950 508 D CB -0.318 40.461 40.800 -0.034 0.000 1.260 508 D HN 0.520 nan 8.370 nan 0.000 0.448 509 D N -1.180 119.204 120.400 -0.026 0.000 2.347 509 D HA -0.092 4.576 4.640 0.048 0.000 0.215 509 D C 0.932 177.222 176.300 -0.016 0.000 0.976 509 D CA 0.566 54.555 54.000 -0.017 0.000 0.884 509 D CB -0.073 40.724 40.800 -0.005 0.000 0.915 509 D HN 0.554 nan 8.370 nan 0.000 0.526 510 Q N -0.188 119.601 119.800 -0.018 0.000 2.139 510 Q HA 0.366 4.734 4.340 0.048 0.000 0.219 510 Q C 0.761 176.751 176.000 -0.017 0.000 0.805 510 Q CA -0.032 55.762 55.803 -0.014 0.000 1.024 510 Q CB 1.275 30.007 28.738 -0.009 0.000 1.163 510 Q HN 0.124 nan 8.270 nan 0.000 0.485 511 G N 1.617 110.401 108.800 -0.027 0.000 2.198 511 G HA2 -0.271 3.717 3.960 0.048 0.000 0.257 511 G HA3 -0.271 3.717 3.960 0.048 0.000 0.257 511 G C -0.193 174.695 174.900 -0.021 0.000 1.042 511 G CA 0.116 45.200 45.100 -0.027 0.000 0.791 511 G HN 0.301 nan 8.290 nan 0.000 0.502 512 L N -0.837 120.372 121.223 -0.023 0.000 2.358 512 L HA 0.592 4.960 4.340 0.048 0.000 0.268 512 L C 0.856 177.711 176.870 -0.025 0.000 1.032 512 L CA -0.476 54.352 54.840 -0.020 0.000 0.805 512 L CB 1.181 43.230 42.059 -0.017 0.000 1.253 512 L HN 0.134 nan 8.230 nan 0.000 0.452 513 D N 0.496 120.882 120.400 -0.022 0.000 2.870 513 D HA -0.180 4.488 4.640 0.048 0.000 0.228 513 D C 0.064 176.351 176.300 -0.023 0.000 1.147 513 D CA 0.897 54.882 54.000 -0.026 0.000 0.757 513 D CB -0.745 40.033 40.800 -0.037 0.000 1.091 513 D HN 0.431 nan 8.370 nan 0.000 0.429 514 K N -0.223 120.168 120.400 -0.014 0.000 2.453 514 K HA 0.201 4.549 4.320 0.048 0.000 0.280 514 K C 0.899 177.505 176.600 0.009 0.000 1.045 514 K CA 0.630 56.914 56.287 -0.005 0.000 1.059 514 K CB 0.185 32.686 32.500 0.003 0.000 0.901 514 K HN 0.386 nan 8.250 nan 0.000 0.475 515 c N 2.589 121.203 118.600 0.023 0.000 4.741 515 c HA -0.188 4.411 4.570 0.048 0.000 0.252 515 c C 0.538 174.654 174.090 0.044 0.000 1.314 515 c CA 0.336 56.695 56.329 0.049 0.000 1.567 515 c CB -2.645 39.893 42.510 0.047 0.000 1.662 515 c HN 0.770 nan 8.230 nan 0.000 0.684 516 V N -0.112 119.808 119.914 0.011 0.000 2.763 516 V HA 0.386 4.534 4.120 0.048 0.000 0.306 516 V C -0.782 175.308 176.094 -0.006 0.000 1.059 516 V CA -0.116 62.175 62.300 -0.014 0.000 1.138 516 V CB 0.574 32.366 31.823 -0.052 0.000 0.940 516 V HN 0.429 nan 8.190 nan 0.000 0.489 517 P HA 0.197 nan 4.420 nan 0.000 0.228 517 P C -0.858 176.215 177.300 -0.377 0.000 1.748 517 P CA 0.134 63.281 63.100 0.078 0.000 0.909 517 P CB -0.662 31.128 31.700 0.150 0.000 1.882 518 N N -1.942 116.236 118.700 -0.871 0.000 2.708 518 N HA 0.072 4.840 4.740 0.048 0.000 0.257 518 N C 0.710 175.578 175.510 -1.070 0.000 1.373 518 N CA -0.694 51.698 53.050 -1.096 0.000 0.843 518 N CB 0.281 38.512 38.487 -0.427 0.000 1.503 518 N HN -0.218 nan 8.380 nan 0.000 0.504 519 S N -0.142 115.156 115.700 -0.671 0.000 2.461 519 S HA -0.259 4.240 4.470 0.048 0.000 0.246 519 S C 1.289 175.846 174.600 -0.072 0.000 1.007 519 S CA 1.005 59.117 58.200 -0.147 0.000 0.976 519 S CB -0.488 62.743 63.200 0.052 0.000 0.763 519 S HN 0.643 nan 8.310 nan 0.000 0.508 520 K N 0.993 121.317 120.400 -0.126 0.000 2.286 520 K HA -0.102 4.247 4.320 0.048 0.000 0.203 520 K C 0.803 177.367 176.600 -0.060 0.000 1.045 520 K CA 1.314 57.557 56.287 -0.073 0.000 0.935 520 K CB -0.125 32.326 32.500 -0.081 0.000 0.737 520 K HN 0.614 nan 8.250 nan 0.000 0.460 521 E N 1.034 121.202 120.200 -0.053 0.000 2.229 521 E HA 0.005 4.383 4.350 0.048 0.000 0.283 521 E C 0.477 177.054 176.600 -0.038 0.000 1.030 521 E CA 0.069 56.450 56.400 -0.031 0.000 0.836 521 E CB 1.326 31.053 29.700 0.045 0.000 1.068 521 E HN -0.089 nan 8.360 nan 0.000 0.401 522 K N 3.174 123.446 120.400 -0.214 0.000 2.089 522 K HA -0.197 4.152 4.320 0.048 0.000 0.210 522 K C 0.191 176.625 176.600 -0.277 0.000 1.048 522 K CA 1.476 57.531 56.287 -0.386 0.000 0.926 522 K CB -0.093 31.921 32.500 -0.810 0.000 0.714 522 K HN 0.599 nan 8.250 nan 0.000 0.448 523 Y N -1.090 119.220 120.300 0.017 0.000 2.683 523 Y HA 0.126 4.707 4.550 0.051 0.000 0.297 523 Y C -0.441 175.503 175.900 0.073 0.000 1.147 523 Y CA -1.183 56.920 58.100 0.006 0.000 1.274 523 Y CB -0.795 37.658 38.460 -0.011 0.000 1.143 523 Y HN 0.025 nan 8.280 nan 0.000 0.527 524 Y N 1.135 121.504 120.300 0.114 0.000 2.304 524 Y HA 0.525 5.105 4.550 0.051 0.000 0.328 524 Y C 0.902 176.863 175.900 0.102 0.000 1.123 524 Y CA 0.228 58.386 58.100 0.097 0.000 1.218 524 Y CB 0.449 38.944 38.460 0.058 0.000 1.207 524 Y HN 0.429 nan 8.280 nan 0.000 0.495 525 G N 4.210 112.516 108.800 -0.824 0.000 2.888 525 G HA2 -0.356 3.632 3.960 0.048 0.000 0.441 525 G HA3 -0.356 3.632 3.960 0.048 0.000 0.441 525 G C -0.053 174.768 174.900 -0.132 0.000 1.461 525 G CA -0.026 44.703 45.100 -0.618 0.000 0.897 525 G HN 0.813 nan 8.290 nan 0.000 0.547 526 Y N 0.659 120.940 120.300 -0.032 0.000 2.038 526 Y HA -0.300 4.278 4.550 0.048 0.000 0.266 526 Y C 3.405 179.356 175.900 0.085 0.000 1.220 526 Y CA 3.390 61.504 58.100 0.024 0.000 1.107 526 Y CB -1.523 36.935 38.460 -0.004 0.000 0.932 526 Y HN 0.846 nan 8.280 nan 0.000 0.500 527 T N -2.234 112.498 114.554 0.298 0.000 2.821 527 T HA -0.055 4.323 4.350 0.048 0.000 0.267 527 T C 2.313 177.120 174.700 0.180 0.000 1.046 527 T CA 1.087 63.373 62.100 0.311 0.000 1.139 527 T CB -1.179 67.905 68.868 0.360 0.000 0.871 527 T HN 0.466 nan 8.240 nan 0.000 0.454 528 G N 1.741 110.624 108.800 0.139 0.000 2.433 528 G HA2 -0.028 3.961 3.960 0.048 0.000 0.216 528 G HA3 -0.028 3.961 3.960 0.048 0.000 0.216 528 G C 1.945 176.902 174.900 0.095 0.000 1.186 528 G CA 0.961 46.137 45.100 0.126 0.000 0.779 528 G HN 0.652 nan 8.290 nan 0.000 0.543 529 A N 0.243 123.118 122.820 0.092 0.000 1.927 529 A HA -0.082 4.266 4.320 0.048 0.000 0.220 529 A C 2.222 179.805 177.584 -0.003 0.000 1.185 529 A CA 1.915 53.979 52.037 0.045 0.000 0.639 529 A CB -0.599 18.458 19.000 0.095 0.000 0.820 529 A HN 0.462 nan 8.150 nan 0.000 0.451 530 F N 0.140 120.041 119.950 -0.082 0.000 2.293 530 F HA 0.006 4.555 4.527 0.038 0.000 0.297 530 F C 2.250 177.941 175.800 -0.180 0.000 1.089 530 F CA 1.382 59.316 58.000 -0.109 0.000 1.377 530 F CB -0.225 38.762 39.000 -0.022 0.000 1.051 530 F HN 0.230 nan 8.300 nan 0.000 0.511 531 R N -0.445 119.805 120.500 -0.416 0.000 2.075 531 R HA -0.206 4.162 4.340 0.048 0.000 0.232 531 R C 2.591 178.545 176.300 -0.577 0.000 1.126 531 R CA 1.672 57.292 56.100 -0.801 0.000 0.963 531 R CB -1.281 28.366 30.300 -1.087 0.000 0.858 531 R HN 0.490 nan 8.270 nan 0.000 0.435 532 c N 0.693 118.912 118.600 -0.635 0.000 2.392 532 c HA -0.163 4.435 4.570 0.048 0.000 0.276 532 c C 2.498 176.264 174.090 -0.541 0.000 1.212 532 c CA 1.374 57.148 56.329 -0.924 0.000 1.791 532 c CB -1.027 41.006 42.510 -0.795 0.000 2.063 532 c HN 0.688 nan 8.230 nan 0.000 0.481 533 L N 0.932 121.895 121.223 -0.433 0.000 2.298 533 L HA 0.319 4.688 4.340 0.048 0.000 0.209 533 L C 2.574 179.279 176.870 -0.274 0.000 1.084 533 L CA 1.789 56.439 54.840 -0.315 0.000 0.816 533 L CB -0.754 41.140 42.059 -0.275 0.000 0.967 533 L HN 0.268 nan 8.230 nan 0.000 0.460 534 A N 0.302 122.874 122.820 -0.414 0.000 1.884 534 A HA -0.260 4.088 4.320 0.048 0.000 0.219 534 A C 1.974 179.521 177.584 -0.063 0.000 1.197 534 A CA 2.205 54.115 52.037 -0.212 0.000 0.637 534 A CB -0.722 18.203 19.000 -0.125 0.000 0.827 534 A HN 0.675 nan 8.150 nan 0.000 0.450 535 E N -0.292 119.842 120.200 -0.110 0.000 2.476 535 E HA 0.068 4.446 4.350 0.048 0.000 0.191 535 E C -0.711 175.845 176.600 -0.073 0.000 1.064 535 E CA 0.223 56.593 56.400 -0.051 0.000 0.866 535 E CB -0.084 29.595 29.700 -0.035 0.000 0.952 535 E HN 0.481 nan 8.360 nan 0.000 0.492 536 D N 0.646 120.983 120.400 -0.106 0.000 2.699 536 D HA -0.150 4.518 4.640 0.048 0.000 0.239 536 D C 0.658 176.897 176.300 -0.101 0.000 1.136 536 D CA 0.220 54.164 54.000 -0.093 0.000 0.668 536 D CB -1.176 39.591 40.800 -0.056 0.000 1.060 536 D HN 0.145 nan 8.370 nan 0.000 0.429 537 V N -0.644 119.170 119.914 -0.166 0.000 2.426 537 V HA 0.137 4.285 4.120 0.048 0.000 0.242 537 V C 1.681 177.688 176.094 -0.144 0.000 1.036 537 V CA 1.914 64.118 62.300 -0.159 0.000 1.044 537 V CB 0.535 32.176 31.823 -0.303 0.000 0.688 537 V HN 0.406 nan 8.190 nan 0.000 0.462 538 G N -1.532 107.153 108.800 -0.192 0.000 2.568 538 G HA2 0.362 4.351 3.960 0.048 0.000 0.313 538 G HA3 0.362 4.351 3.960 0.048 0.000 0.313 538 G C -0.260 174.556 174.900 -0.140 0.000 1.227 538 G CA -0.153 44.850 45.100 -0.161 0.000 0.979 538 G HN 0.124 nan 8.290 nan 0.000 0.486 539 D N -1.221 119.109 120.400 -0.116 0.000 2.271 539 D HA 0.030 4.699 4.640 0.048 0.000 0.206 539 D C 0.662 176.895 176.300 -0.111 0.000 0.967 539 D CA 0.828 54.779 54.000 -0.081 0.000 0.867 539 D CB 1.129 41.911 40.800 -0.030 0.000 0.960 539 D HN 0.120 nan 8.370 nan 0.000 0.509 540 V N -0.393 119.397 119.914 -0.206 0.000 3.078 540 V HA 0.724 4.872 4.120 0.048 0.000 0.311 540 V C -1.776 174.014 176.094 -0.507 0.000 1.138 540 V CA -0.741 61.365 62.300 -0.323 0.000 1.007 540 V CB 2.203 33.826 31.823 -0.334 0.000 1.045 540 V HN 0.053 nan 8.190 nan 0.000 0.432 541 A N 4.354 126.829 122.820 -0.574 0.000 2.398 541 A HA 0.858 5.206 4.320 0.048 0.000 0.301 541 A C -1.598 175.623 177.584 -0.606 0.000 1.041 541 A CA -0.364 51.369 52.037 -0.507 0.000 0.711 541 A CB 1.266 20.158 19.000 -0.180 0.000 1.240 541 A HN 0.703 nan 8.150 nan 0.000 0.420 542 F N 2.500 122.401 119.950 -0.082 0.000 2.332 542 F HA 0.536 5.088 4.527 0.042 0.000 0.368 542 F C 0.558 176.409 175.800 0.086 0.000 1.110 542 F CA -0.374 57.615 58.000 -0.019 0.000 1.087 542 F CB 1.594 40.517 39.000 -0.129 0.000 1.235 542 F HN 0.569 nan 8.300 nan 0.000 0.470 543 V N 0.058 120.124 119.914 0.254 0.000 3.165 543 V HA 0.639 4.788 4.120 0.048 0.000 0.309 543 V C -0.737 175.461 176.094 0.173 0.000 1.267 543 V CA -1.466 61.000 62.300 0.277 0.000 1.067 543 V CB 1.868 33.791 31.823 0.167 0.000 1.082 543 V HN 0.566 nan 8.190 nan 0.000 0.451 544 K N 0.309 120.693 120.400 -0.026 0.000 2.090 544 K HA 0.368 4.717 4.320 0.048 0.000 0.250 544 K C 0.702 177.214 176.600 -0.146 0.000 1.004 544 K CA 0.261 56.470 56.287 -0.130 0.000 0.919 544 K CB 1.127 33.322 32.500 -0.508 0.000 1.045 544 K HN 0.777 nan 8.250 nan 0.000 0.471 545 N N 1.095 119.755 118.700 -0.066 0.000 2.188 545 N HA -0.180 4.588 4.740 0.048 0.000 0.184 545 N C 0.488 175.989 175.510 -0.016 0.000 1.018 545 N CA 2.096 55.142 53.050 -0.006 0.000 0.858 545 N CB -0.110 38.410 38.487 0.055 0.000 0.989 545 N HN 0.708 nan 8.380 nan 0.000 0.426 546 D N -1.311 119.006 120.400 -0.138 0.000 2.182 546 D HA -0.120 4.549 4.640 0.048 0.000 0.201 546 D C 1.588 177.798 176.300 -0.150 0.000 0.986 546 D CA 1.545 55.458 54.000 -0.145 0.000 0.847 546 D CB -0.341 40.308 40.800 -0.251 0.000 0.942 546 D HN 0.292 nan 8.370 nan 0.000 0.467 547 T N 0.021 114.406 114.554 -0.282 0.000 2.720 547 T HA -0.142 4.236 4.350 0.048 0.000 0.268 547 T C 2.170 176.539 174.700 -0.552 0.000 1.037 547 T CA 0.864 62.752 62.100 -0.355 0.000 1.144 547 T CB -0.377 68.272 68.868 -0.365 0.000 0.864 547 T HN 0.021 nan 8.240 nan 0.000 0.444 548 V N -0.315 119.256 119.914 -0.572 0.000 2.261 548 V HA -0.155 3.993 4.120 0.048 0.000 0.246 548 V C 2.140 177.977 176.094 -0.428 0.000 1.047 548 V CA 1.413 63.247 62.300 -0.776 0.000 1.015 548 V CB -0.869 30.646 31.823 -0.514 0.000 0.642 548 V HN 0.555 nan 8.190 nan 0.000 0.446 549 W N 0.524 121.663 121.300 -0.267 0.000 2.342 549 W HA -0.136 4.547 4.660 0.039 0.000 0.297 549 W C 2.563 178.998 176.519 -0.139 0.000 1.213 549 W CA 1.662 58.915 57.345 -0.154 0.000 1.251 549 W CB -0.232 29.152 29.460 -0.125 0.000 1.136 549 W HN 0.261 nan 8.180 nan 0.000 0.526 550 E N -0.679 119.553 120.200 0.053 0.000 2.208 550 E HA -0.115 4.264 4.350 0.048 0.000 0.193 550 E C 1.306 177.890 176.600 -0.027 0.000 0.988 550 E CA 0.747 57.150 56.400 0.005 0.000 0.828 550 E CB -0.218 29.462 29.700 -0.032 0.000 0.763 550 E HN 0.315 nan 8.360 nan 0.000 0.478 551 N N 0.740 119.397 118.700 -0.072 0.000 2.203 551 N HA 0.007 4.776 4.740 0.048 0.000 0.207 551 N C -0.045 175.469 175.510 0.007 0.000 1.130 551 N CA 0.299 53.331 53.050 -0.030 0.000 0.861 551 N CB 1.092 39.657 38.487 0.131 0.000 1.005 551 N HN 0.107 nan 8.380 nan 0.000 0.507 552 T N -2.055 112.496 114.554 -0.006 0.000 2.940 552 T HA 0.344 4.723 4.350 0.048 0.000 0.288 552 T C 0.105 174.808 174.700 0.006 0.000 1.045 552 T CA -0.589 61.534 62.100 0.039 0.000 1.018 552 T CB 1.490 70.384 68.868 0.044 0.000 1.151 552 T HN -0.060 nan 8.240 nan 0.000 0.529 553 N N 0.445 119.154 118.700 0.014 0.000 2.688 553 N HA -0.125 4.644 4.740 0.048 0.000 0.258 553 N C 1.015 176.526 175.510 0.002 0.000 1.016 553 N CA 1.512 54.564 53.050 0.002 0.000 0.747 553 N CB -1.597 36.885 38.487 -0.008 0.000 0.895 553 N HN 1.634 nan 8.380 nan 0.000 0.543 554 G N -0.826 107.968 108.800 -0.011 0.000 2.296 554 G HA2 -0.375 3.613 3.960 0.048 0.000 0.282 554 G HA3 -0.375 3.613 3.960 0.048 0.000 0.282 554 G C 0.909 175.795 174.900 -0.023 0.000 1.014 554 G CA 0.755 45.842 45.100 -0.023 0.000 0.812 554 G HN 0.537 nan 8.290 nan 0.000 0.508 555 E N -0.242 119.946 120.200 -0.021 0.000 2.190 555 E HA 0.011 4.389 4.350 0.048 0.000 0.191 555 E C 2.464 179.040 176.600 -0.040 0.000 0.978 555 E CA 1.021 57.413 56.400 -0.013 0.000 0.839 555 E CB -0.177 29.532 29.700 0.014 0.000 0.787 555 E HN 0.500 nan 8.360 nan 0.000 0.473 556 S N 0.203 115.852 115.700 -0.085 0.000 2.458 556 S HA -0.102 4.397 4.470 0.048 0.000 0.223 556 S C 1.450 175.963 174.600 -0.144 0.000 1.019 556 S CA 1.781 59.903 58.200 -0.130 0.000 0.937 556 S CB -0.240 62.807 63.200 -0.255 0.000 0.788 556 S HN 0.353 nan 8.310 nan 0.000 0.511 557 T N -0.630 113.838 114.554 -0.143 0.000 7.714 557 T HA -0.265 4.114 4.350 0.048 0.000 0.312 557 T C 0.082 174.695 174.700 -0.145 0.000 1.937 557 T CA 1.303 63.334 62.100 -0.115 0.000 2.886 557 T CB -2.551 66.281 68.868 -0.060 0.000 2.426 557 T HN 1.071 nan 8.240 nan 0.000 1.226 558 A N 1.195 123.856 122.820 -0.264 0.000 2.340 558 A HA 0.583 4.932 4.320 0.048 0.000 0.268 558 A C 1.192 178.576 177.584 -0.334 0.000 1.100 558 A CA 0.230 52.099 52.037 -0.279 0.000 0.803 558 A CB 0.460 19.207 19.000 -0.422 0.000 1.043 558 A HN 0.662 nan 8.150 nan 0.000 0.488 559 D N 0.935 121.259 120.400 -0.127 0.000 2.311 559 D HA -0.217 4.451 4.640 0.048 0.000 0.212 559 D C 1.283 177.587 176.300 0.006 0.000 0.972 559 D CA 1.600 55.575 54.000 -0.041 0.000 0.887 559 D CB -0.299 40.531 40.800 0.050 0.000 0.915 559 D HN 0.846 nan 8.370 nan 0.000 0.497 560 W N -0.380 120.958 121.300 0.063 0.000 3.077 560 W HA 0.573 5.258 4.660 0.042 0.000 0.266 560 W C 0.851 177.414 176.519 0.072 0.000 1.300 560 W CA 0.217 57.599 57.345 0.062 0.000 1.586 560 W CB -0.143 29.360 29.460 0.073 0.000 1.103 560 W HN 0.087 nan 8.180 nan 0.000 0.652 561 A N 0.655 123.042 122.820 -0.722 0.000 2.382 561 A HA 0.129 4.478 4.320 0.048 0.000 0.228 561 A C 1.968 179.391 177.584 -0.267 0.000 1.217 561 A CA -0.188 51.479 52.037 -0.617 0.000 0.923 561 A CB -0.132 18.130 19.000 -1.230 0.000 0.979 561 A HN 0.031 nan 8.150 nan 0.000 0.515 562 K N 0.818 121.089 120.400 -0.215 0.000 1.988 562 K HA -0.170 4.178 4.320 0.048 0.000 0.221 562 K C 0.483 177.054 176.600 -0.049 0.000 1.053 562 K CA 1.709 57.930 56.287 -0.109 0.000 0.959 562 K CB -0.169 32.291 32.500 -0.067 0.000 0.728 562 K HN 0.382 nan 8.250 nan 0.000 0.447 563 N N 1.052 119.743 118.700 -0.016 0.000 2.362 563 N HA 0.053 4.822 4.740 0.048 0.000 0.204 563 N C -0.179 175.350 175.510 0.031 0.000 1.166 563 N CA 0.261 53.315 53.050 0.006 0.000 0.831 563 N CB 0.047 38.540 38.487 0.011 0.000 1.008 563 N HN 0.145 nan 8.380 nan 0.000 0.472 564 L N 0.721 121.982 121.223 0.062 0.000 2.349 564 L HA 0.263 4.631 4.340 0.048 0.000 0.275 564 L C 0.768 177.716 176.870 0.130 0.000 1.115 564 L CA -0.086 54.846 54.840 0.153 0.000 0.820 564 L CB 0.778 43.014 42.059 0.294 0.000 1.135 564 L HN -0.229 nan 8.230 nan 0.000 0.445 565 K N 3.630 124.095 120.400 0.109 0.000 2.463 565 K HA 0.316 4.664 4.320 0.048 0.000 0.255 565 K C 0.684 177.333 176.600 0.081 0.000 0.942 565 K CA -0.540 55.775 56.287 0.046 0.000 0.814 565 K CB 1.678 34.160 32.500 -0.030 0.000 1.122 565 K HN 0.539 nan 8.250 nan 0.000 0.425 566 R N 1.237 121.791 120.500 0.090 0.000 2.133 566 R HA -0.193 4.175 4.340 0.048 0.000 0.245 566 R C 1.183 177.515 176.300 0.054 0.000 1.137 566 R CA 1.472 57.633 56.100 0.100 0.000 0.947 566 R CB 0.016 30.177 30.300 -0.232 0.000 0.865 566 R HN 0.591 nan 8.270 nan 0.000 0.437 567 E N 0.924 121.094 120.200 -0.050 0.000 2.273 567 E HA -0.173 4.206 4.350 0.048 0.000 0.198 567 E C 0.834 177.364 176.600 -0.116 0.000 1.002 567 E CA 1.069 57.431 56.400 -0.065 0.000 0.828 567 E CB -0.213 29.450 29.700 -0.062 0.000 0.747 567 E HN 0.290 nan 8.360 nan 0.000 0.491 568 D N -0.720 119.529 120.400 -0.252 0.000 2.352 568 D HA -0.008 4.661 4.640 0.048 0.000 0.232 568 D C -0.153 175.736 176.300 -0.685 0.000 1.055 568 D CA 0.331 54.046 54.000 -0.475 0.000 0.891 568 D CB -0.172 40.248 40.800 -0.634 0.000 0.897 568 D HN 0.046 nan 8.370 nan 0.000 0.529 569 F N -0.017 119.927 119.950 -0.011 0.000 2.598 569 F HA 0.518 5.062 4.527 0.029 0.000 0.327 569 F C 0.726 176.526 175.800 -0.000 0.000 1.057 569 F CA -0.971 57.035 58.000 0.010 0.000 0.957 569 F CB 1.584 40.614 39.000 0.051 0.000 1.278 569 F HN -0.491 nan 8.300 nan 0.000 0.484 570 R N 1.140 121.779 120.500 0.232 0.000 2.740 570 R HA 0.619 4.987 4.340 0.048 0.000 0.273 570 R C -1.706 174.675 176.300 0.134 0.000 0.998 570 R CA -0.950 55.230 56.100 0.134 0.000 0.900 570 R CB 2.434 32.788 30.300 0.090 0.000 1.223 570 R HN 0.581 nan 8.270 nan 0.000 0.466 571 L N 2.465 123.751 121.223 0.106 0.000 2.322 571 L HA 0.550 4.918 4.340 0.048 0.000 0.279 571 L C -0.049 176.889 176.870 0.113 0.000 1.036 571 L CA -0.774 54.130 54.840 0.106 0.000 0.807 571 L CB 1.057 43.171 42.059 0.092 0.000 1.226 571 L HN 0.252 nan 8.230 nan 0.000 0.433 572 L N 2.179 123.492 121.223 0.149 0.000 2.275 572 L HA 0.433 4.801 4.340 0.048 0.000 0.288 572 L C -0.415 176.543 176.870 0.146 0.000 1.046 572 L CA -0.521 54.435 54.840 0.193 0.000 0.805 572 L CB 1.347 43.596 42.059 0.318 0.000 1.193 572 L HN 0.715 nan 8.230 nan 0.000 0.426 573 c N 2.580 121.227 118.600 0.078 0.000 2.325 573 c HA 0.311 4.909 4.570 0.048 0.000 0.370 573 c C 1.981 175.985 174.090 -0.142 0.000 1.217 573 c CA -0.797 55.507 56.329 -0.043 0.000 2.254 573 c CB 1.065 43.543 42.510 -0.053 0.000 2.282 573 c HN 0.807 nan 8.230 nan 0.000 0.564 574 L N 1.221 122.267 121.223 -0.296 0.000 2.156 574 L HA -0.053 4.315 4.340 0.048 0.000 0.208 574 L C 1.789 178.520 176.870 -0.232 0.000 1.095 574 L CA 1.347 55.898 54.840 -0.482 0.000 0.770 574 L CB -0.541 41.241 42.059 -0.461 0.000 0.914 574 L HN 0.821 nan 8.230 nan 0.000 0.439 575 D N 0.545 120.872 120.400 -0.122 0.000 2.395 575 D HA 0.007 4.676 4.640 0.048 0.000 0.250 575 D C 1.089 177.399 176.300 0.016 0.000 1.203 575 D CA 0.392 54.364 54.000 -0.046 0.000 0.872 575 D CB -0.645 40.128 40.800 -0.045 0.000 0.941 575 D HN 0.193 nan 8.370 nan 0.000 0.504 576 G N -0.286 108.553 108.800 0.064 0.000 2.371 576 G HA2 -0.232 3.757 3.960 0.048 0.000 0.299 576 G HA3 -0.232 3.757 3.960 0.048 0.000 0.299 576 G C -0.010 174.944 174.900 0.089 0.000 1.014 576 G CA 0.644 45.824 45.100 0.134 0.000 1.097 576 G HN 0.546 nan 8.290 nan 0.000 0.512 577 T N -0.613 113.984 114.554 0.072 0.000 2.896 577 T HA 0.684 5.062 4.350 0.048 0.000 0.297 577 T C 0.004 174.740 174.700 0.060 0.000 1.108 577 T CA -0.801 61.330 62.100 0.052 0.000 1.004 577 T CB 1.221 70.103 68.868 0.023 0.000 1.159 577 T HN 0.420 nan 8.240 nan 0.000 0.499 578 R N 2.153 122.684 120.500 0.052 0.000 2.320 578 R HA 0.488 4.857 4.340 0.048 0.000 0.319 578 R C -0.561 175.764 176.300 0.043 0.000 0.969 578 R CA -0.671 55.462 56.100 0.056 0.000 0.857 578 R CB 1.322 31.656 30.300 0.056 0.000 1.160 578 R HN 0.349 nan 8.270 nan 0.000 0.491 579 K N 2.968 123.395 120.400 0.045 0.000 2.208 579 K HA 0.465 4.813 4.320 0.048 0.000 0.247 579 K C -2.506 174.124 176.600 0.051 0.000 0.953 579 K CA -2.200 54.111 56.287 0.040 0.000 0.837 579 K CB 1.572 34.091 32.500 0.032 0.000 1.131 579 K HN 0.131 nan 8.250 nan 0.000 0.431 580 P HA -0.116 nan 4.420 nan 0.000 0.270 580 P C 0.867 178.205 177.300 0.062 0.000 1.227 580 P CA -0.190 62.937 63.100 0.045 0.000 0.788 580 P CB 0.489 32.210 31.700 0.036 0.000 0.926 581 V N -0.517 119.421 119.914 0.040 0.000 3.241 581 V HA -0.129 4.019 4.120 0.048 0.000 0.269 581 V C 1.280 177.486 176.094 0.186 0.000 1.151 581 V CA 2.219 64.549 62.300 0.051 0.000 1.158 581 V CB -1.911 29.849 31.823 -0.105 0.000 0.764 581 V HN 0.639 nan 8.190 nan 0.000 0.508 582 T N -2.748 111.916 114.554 0.184 0.000 3.113 582 T HA 0.129 4.507 4.350 0.048 0.000 0.256 582 T C 1.133 175.948 174.700 0.192 0.000 1.131 582 T CA 0.886 63.166 62.100 0.301 0.000 1.074 582 T CB -0.148 68.872 68.868 0.252 0.000 0.944 582 T HN 0.491 nan 8.240 nan 0.000 0.516 583 E N 0.584 120.865 120.200 0.135 0.000 2.411 583 E HA 0.609 4.987 4.350 0.048 0.000 0.204 583 E C 1.671 178.326 176.600 0.092 0.000 1.059 583 E CA -0.049 56.404 56.400 0.089 0.000 1.112 583 E CB -0.382 29.350 29.700 0.054 0.000 1.168 583 E HN 0.514 nan 8.360 nan 0.000 0.445 584 A N 0.191 123.094 122.820 0.138 0.000 1.917 584 A HA -0.300 4.049 4.320 0.048 0.000 0.219 584 A C 2.079 179.787 177.584 0.206 0.000 1.182 584 A CA 1.711 53.842 52.037 0.157 0.000 0.633 584 A CB -0.300 18.799 19.000 0.164 0.000 0.819 584 A HN 0.294 nan 8.150 nan 0.000 0.448 585 Q N 0.419 120.316 119.800 0.162 0.000 2.234 585 Q HA -0.117 4.251 4.340 0.048 0.000 0.206 585 Q C 1.941 177.992 176.000 0.084 0.000 0.980 585 Q CA 2.037 57.962 55.803 0.203 0.000 0.869 585 Q CB -0.289 28.506 28.738 0.095 0.000 0.912 585 Q HN 0.771 nan 8.270 nan 0.000 0.436 586 S N -3.083 112.594 115.700 -0.038 0.000 2.539 586 S HA 0.182 4.680 4.470 0.048 0.000 0.221 586 S C 0.440 174.897 174.600 -0.239 0.000 0.987 586 S CA -0.135 57.972 58.200 -0.155 0.000 0.929 586 S CB 0.214 63.373 63.200 -0.069 0.000 0.832 586 S HN 0.301 nan 8.310 nan 0.000 0.492 587 c N 4.262 122.732 118.600 -0.216 0.000 3.517 587 c HA 0.507 5.106 4.570 0.048 0.000 0.202 587 c C -0.390 173.648 174.090 -0.086 0.000 1.370 587 c CA -0.550 55.682 56.329 -0.161 0.000 1.308 587 c CB -1.206 41.278 42.510 -0.043 0.000 1.840 587 c HN 0.729 nan 8.230 nan 0.000 0.525 588 H N 0.880 119.937 119.070 -0.022 0.000 2.834 588 H HA 0.453 5.046 4.556 0.061 0.000 0.369 588 H C 0.117 175.408 175.328 -0.063 0.000 1.174 588 H CA -0.958 55.079 56.048 -0.018 0.000 1.165 588 H CB 1.058 30.811 29.762 -0.015 0.000 1.820 588 H HN 0.258 nan 8.280 nan 0.000 0.558 589 L N -0.046 121.263 121.223 0.143 0.000 2.375 589 L HA 0.330 4.699 4.340 0.048 0.000 0.215 589 L C 0.765 177.658 176.870 0.038 0.000 1.108 589 L CA 0.923 55.770 54.840 0.011 0.000 0.830 589 L CB -0.012 42.049 42.059 0.003 0.000 0.959 589 L HN 0.855 nan 8.230 nan 0.000 0.457 590 A N -0.709 122.153 122.820 0.070 0.000 2.479 590 A HA 0.375 4.723 4.320 0.048 0.000 0.297 590 A C -1.413 176.032 177.584 -0.232 0.000 0.967 590 A CA -0.301 51.702 52.037 -0.058 0.000 0.606 590 A CB 0.529 19.475 19.000 -0.091 0.000 1.382 590 A HN -0.175 nan 8.150 nan 0.000 0.457 591 V N -0.047 119.684 119.914 -0.306 0.000 2.532 591 V HA 0.937 5.085 4.120 0.048 0.000 0.295 591 V C 0.280 176.109 176.094 -0.441 0.000 1.041 591 V CA 0.350 62.428 62.300 -0.370 0.000 0.926 591 V CB 1.131 32.750 31.823 -0.341 0.000 0.992 591 V HN 2.507 nan 8.190 nan 0.000 0.457 592 A N 5.925 128.358 122.820 -0.644 0.000 2.354 592 A HA 0.990 5.339 4.320 0.048 0.000 0.321 592 A C -2.925 174.186 177.584 -0.788 0.000 1.125 592 A CA -2.140 49.379 52.037 -0.864 0.000 0.799 592 A CB 1.632 19.951 19.000 -1.136 0.000 1.293 592 A HN 0.778 nan 8.150 nan 0.000 0.452 593 P HA 0.172 nan 4.420 nan 0.000 0.276 593 P C -0.627 176.694 177.300 0.034 0.000 1.230 593 P CA -0.338 62.616 63.100 -0.243 0.000 0.776 593 P CB 0.495 32.099 31.700 -0.159 0.000 0.888 594 N N 1.507 120.328 118.700 0.201 0.000 2.344 594 N HA -0.016 4.753 4.740 0.048 0.000 0.236 594 N C 0.406 176.268 175.510 0.587 0.000 1.279 594 N CA 0.363 53.670 53.050 0.430 0.000 0.882 594 N CB -0.166 38.506 38.487 0.308 0.000 1.110 594 N HN 0.508 nan 8.380 nan 0.000 0.436 595 H N -0.486 118.829 119.070 0.407 0.000 2.757 595 H HA 0.422 5.006 4.556 0.048 0.000 0.370 595 H C -0.085 175.404 175.328 0.268 0.000 1.172 595 H CA -0.417 55.830 56.048 0.332 0.000 1.426 595 H CB 0.671 30.607 29.762 0.289 0.000 1.438 595 H HN 0.609 nan 8.280 nan 0.000 0.612 596 A N 1.499 124.506 122.820 0.312 0.000 2.612 596 A HA 0.382 4.731 4.320 0.048 0.000 0.293 596 A C -1.053 176.615 177.584 0.141 0.000 1.075 596 A CA -0.716 51.430 52.037 0.182 0.000 0.680 596 A CB 1.014 19.985 19.000 -0.049 0.000 1.279 596 A HN 0.425 nan 8.150 nan 0.000 0.411 597 V N 1.604 121.619 119.914 0.168 0.000 2.508 597 V HA 0.429 4.578 4.120 0.048 0.000 0.281 597 V C 0.434 176.538 176.094 0.016 0.000 1.041 597 V CA 0.208 62.589 62.300 0.134 0.000 1.016 597 V CB 0.717 32.710 31.823 0.284 0.000 0.984 597 V HN 1.182 nan 8.190 nan 0.000 0.478 598 V N 2.741 122.622 119.914 -0.054 0.000 2.960 598 V HA 1.065 5.214 4.120 0.048 0.000 0.315 598 V C -0.192 175.843 176.094 -0.099 0.000 1.087 598 V CA -0.103 62.157 62.300 -0.067 0.000 0.982 598 V CB 1.931 33.713 31.823 -0.069 0.000 1.039 598 V HN 0.994 nan 8.190 nan 0.000 0.437 599 S N 2.393 118.050 115.700 -0.072 0.000 2.790 599 S HA 0.659 5.158 4.470 0.048 0.000 0.292 599 S C -0.679 173.884 174.600 -0.060 0.000 1.197 599 S CA -1.094 57.060 58.200 -0.077 0.000 0.851 599 S CB 1.692 64.871 63.200 -0.035 0.000 1.217 599 S HN 1.082 nan 8.310 nan 0.000 0.526 600 R N 0.323 120.792 120.500 -0.051 0.000 2.459 600 R HA 0.516 4.885 4.340 0.048 0.000 0.281 600 R C 1.466 177.755 176.300 -0.018 0.000 1.050 600 R CA 0.318 56.392 56.100 -0.044 0.000 1.055 600 R CB 0.912 31.182 30.300 -0.051 0.000 1.045 600 R HN 0.834 nan 8.270 nan 0.000 0.495 601 S N 1.946 117.639 115.700 -0.012 0.000 2.368 601 S HA -0.199 4.300 4.470 0.048 0.000 0.225 601 S C 1.053 175.657 174.600 0.007 0.000 1.030 601 S CA 1.497 59.701 58.200 0.005 0.000 0.999 601 S CB -0.304 62.902 63.200 0.010 0.000 0.844 601 S HN 0.875 nan 8.310 nan 0.000 0.459 602 D N 0.743 121.140 120.400 -0.005 0.000 2.390 602 D HA -0.093 4.576 4.640 0.048 0.000 0.235 602 D C 1.296 177.594 176.300 -0.003 0.000 1.040 602 D CA 0.334 54.328 54.000 -0.010 0.000 0.923 602 D CB 0.006 40.791 40.800 -0.025 0.000 0.886 602 D HN 0.290 nan 8.370 nan 0.000 0.532 603 R N -0.138 120.370 120.500 0.013 0.000 2.470 603 R HA 0.263 4.632 4.340 0.048 0.000 0.210 603 R C 2.283 178.629 176.300 0.075 0.000 0.873 603 R CA 0.752 56.876 56.100 0.040 0.000 1.015 603 R CB -0.862 29.451 30.300 0.023 0.000 1.348 603 R HN 0.148 nan 8.270 nan 0.000 0.650 604 A N 2.254 125.106 122.820 0.054 0.000 1.906 604 A HA -0.322 4.027 4.320 0.048 0.000 0.222 604 A C 2.306 179.944 177.584 0.090 0.000 1.282 604 A CA 3.069 55.145 52.037 0.064 0.000 0.675 604 A CB -1.056 17.973 19.000 0.049 0.000 0.838 604 A HN 0.352 nan 8.150 nan 0.000 0.469 605 A N -2.109 120.767 122.820 0.094 0.000 1.917 605 A HA -0.252 4.097 4.320 0.048 0.000 0.219 605 A C 2.087 179.753 177.584 0.136 0.000 1.182 605 A CA 2.465 54.566 52.037 0.106 0.000 0.633 605 A CB -0.873 18.190 19.000 0.105 0.000 0.819 605 A HN 0.779 nan 8.150 nan 0.000 0.448 606 H N -1.313 117.793 119.070 0.060 0.000 2.436 606 H HA 0.060 4.645 4.556 0.048 0.000 0.294 606 H C 1.962 177.353 175.328 0.106 0.000 1.048 606 H CA 1.344 57.437 56.048 0.075 0.000 1.353 606 H CB -0.002 29.798 29.762 0.063 0.000 1.414 606 H HN 0.166 nan 8.280 nan 0.000 0.536 607 V N 0.298 120.300 119.914 0.146 0.000 2.358 607 V HA -0.222 3.926 4.120 0.048 0.000 0.246 607 V C 2.337 178.521 176.094 0.150 0.000 1.047 607 V CA 2.151 64.544 62.300 0.155 0.000 1.035 607 V CB -0.334 31.578 31.823 0.148 0.000 0.658 607 V HN 0.516 nan 8.190 nan 0.000 0.452 608 E N -0.188 120.084 120.200 0.120 0.000 2.023 608 E HA -0.334 4.045 4.350 0.048 0.000 0.196 608 E C 2.308 178.963 176.600 0.092 0.000 1.003 608 E CA 2.056 58.526 56.400 0.116 0.000 0.809 608 E CB -0.205 29.551 29.700 0.093 0.000 0.755 608 E HN 0.662 nan 8.360 nan 0.000 0.449 609 Q N 0.121 119.940 119.800 0.032 0.000 2.014 609 Q HA -0.198 4.170 4.340 0.048 0.000 0.207 609 Q C 2.262 178.274 176.000 0.019 0.000 0.993 609 Q CA 2.347 58.147 55.803 -0.005 0.000 0.850 609 Q CB -0.087 28.597 28.738 -0.089 0.000 0.916 609 Q HN 0.270 nan 8.270 nan 0.000 0.417 610 V N 0.744 120.641 119.914 -0.028 0.000 2.490 610 V HA -0.252 3.896 4.120 0.048 0.000 0.250 610 V C 2.269 178.484 176.094 0.201 0.000 1.061 610 V CA 1.254 63.599 62.300 0.076 0.000 1.064 610 V CB -0.450 31.403 31.823 0.051 0.000 0.670 610 V HN 0.333 nan 8.190 nan 0.000 0.461 611 L N -0.887 120.462 121.223 0.210 0.000 2.044 611 L HA -0.070 4.299 4.340 0.048 0.000 0.205 611 L C 2.196 179.189 176.870 0.206 0.000 1.075 611 L CA 1.721 56.721 54.840 0.267 0.000 0.747 611 L CB -0.551 41.699 42.059 0.320 0.000 0.903 611 L HN 0.209 nan 8.230 nan 0.000 0.435 612 L N -1.476 119.848 121.223 0.168 0.000 2.042 612 L HA -0.300 4.068 4.340 0.048 0.000 0.210 612 L C 2.619 179.580 176.870 0.151 0.000 1.076 612 L CA 1.637 56.558 54.840 0.135 0.000 0.749 612 L CB -0.860 41.264 42.059 0.109 0.000 0.893 612 L HN 0.448 nan 8.230 nan 0.000 0.432 613 H N -0.313 118.797 119.070 0.066 0.000 2.321 613 H HA -0.161 4.423 4.556 0.048 0.000 0.300 613 H C 2.280 177.656 175.328 0.079 0.000 1.087 613 H CA 1.387 57.466 56.048 0.052 0.000 1.319 613 H CB 0.330 30.122 29.762 0.051 0.000 1.379 613 H HN 0.329 nan 8.280 nan 0.000 0.501 614 Q N 0.610 120.479 119.800 0.114 0.000 2.096 614 Q HA -0.231 4.137 4.340 0.048 0.000 0.204 614 Q C 2.418 178.471 176.000 0.089 0.000 0.982 614 Q CA 1.854 57.770 55.803 0.187 0.000 0.850 614 Q CB -0.476 28.521 28.738 0.432 0.000 0.901 614 Q HN 0.691 nan 8.270 nan 0.000 0.422 615 Q N 0.041 119.862 119.800 0.036 0.000 2.181 615 Q HA -0.110 4.259 4.340 0.048 0.000 0.205 615 Q C 1.798 177.740 176.000 -0.096 0.000 0.980 615 Q CA 1.617 57.387 55.803 -0.054 0.000 0.862 615 Q CB -0.159 28.599 28.738 0.033 0.000 0.905 615 Q HN 0.305 nan 8.270 nan 0.000 0.429 616 A N 0.351 123.119 122.820 -0.085 0.000 2.067 616 A HA -0.023 4.326 4.320 0.048 0.000 0.219 616 A C 1.863 179.304 177.584 -0.237 0.000 1.158 616 A CA 0.980 52.950 52.037 -0.112 0.000 0.661 616 A CB -0.238 18.736 19.000 -0.044 0.000 0.801 616 A HN 0.474 nan 8.150 nan 0.000 0.452 617 L N -3.138 117.843 121.223 -0.404 0.000 2.388 617 L HA 0.190 4.559 4.340 0.048 0.000 0.209 617 L C 1.009 177.323 176.870 -0.927 0.000 1.061 617 L CA 0.541 54.936 54.840 -0.742 0.000 0.834 617 L CB 0.052 41.435 42.059 -1.128 0.000 1.029 617 L HN 0.394 nan 8.230 nan 0.000 0.473 618 F N -0.405 119.419 119.950 -0.210 0.000 2.724 618 F HA 0.380 4.935 4.527 0.047 0.000 0.310 618 F C 1.395 176.882 175.800 -0.521 0.000 1.107 618 F CA -0.627 57.191 58.000 -0.304 0.000 1.218 618 F CB -0.313 38.524 39.000 -0.272 0.000 1.042 618 F HN -0.137 nan 8.300 nan 0.000 0.540 619 G N 0.355 108.956 108.800 -0.331 0.000 2.489 619 G HA2 0.082 4.070 3.960 0.048 0.000 0.271 619 G HA3 0.082 4.070 3.960 0.048 0.000 0.271 619 G C 1.033 175.845 174.900 -0.147 0.000 1.427 619 G CA -0.296 44.598 45.100 -0.343 0.000 1.057 619 G HN 0.151 nan 8.290 nan 0.000 0.532 620 K N -0.770 119.659 120.400 0.048 0.000 2.113 620 K HA -0.075 4.274 4.320 0.048 0.000 0.208 620 K C 1.165 177.752 176.600 -0.021 0.000 1.047 620 K CA 1.739 58.050 56.287 0.041 0.000 0.928 620 K CB -0.113 32.428 32.500 0.068 0.000 0.716 620 K HN 0.493 nan 8.250 nan 0.000 0.446 621 N N 0.022 118.699 118.700 -0.038 0.000 2.571 621 N HA 0.139 4.907 4.740 0.048 0.000 0.298 621 N C -0.759 174.707 175.510 -0.074 0.000 1.671 621 N CA -0.367 52.654 53.050 -0.048 0.000 0.900 621 N CB 1.414 39.882 38.487 -0.032 0.000 1.365 621 N HN 0.155 nan 8.380 nan 0.000 0.493 622 G N 0.439 109.171 108.800 -0.113 0.000 2.537 622 G HA2 0.062 4.050 3.960 0.048 0.000 0.273 622 G HA3 0.062 4.050 3.960 0.048 0.000 0.273 622 G C 0.945 175.750 174.900 -0.158 0.000 1.189 622 G CA -0.162 44.840 45.100 -0.163 0.000 0.881 622 G HN 0.000 nan 8.290 nan 0.000 0.535 623 K N -0.443 119.848 120.400 -0.182 0.000 2.286 623 K HA -0.116 4.233 4.320 0.048 0.000 0.203 623 K C 1.274 177.787 176.600 -0.145 0.000 1.045 623 K CA 1.712 57.911 56.287 -0.147 0.000 0.935 623 K CB -0.095 32.314 32.500 -0.151 0.000 0.737 623 K HN 0.649 nan 8.250 nan 0.000 0.460 624 N N -1.650 116.925 118.700 -0.210 0.000 2.305 624 N HA 0.102 4.871 4.740 0.048 0.000 0.248 624 N C -1.072 174.417 175.510 -0.035 0.000 1.290 624 N CA -0.350 52.631 53.050 -0.115 0.000 0.873 624 N CB 0.759 39.197 38.487 -0.082 0.000 1.261 624 N HN -0.006 nan 8.380 nan 0.000 0.504 625 c N 1.124 119.675 118.600 -0.081 0.000 2.365 625 c HA 0.497 5.096 4.570 0.048 0.000 0.351 625 c C -1.657 172.405 174.090 -0.047 0.000 1.240 625 c CA -0.580 55.711 56.329 -0.064 0.000 2.062 625 c CB 0.464 42.901 42.510 -0.121 0.000 2.387 625 c HN 0.409 nan 8.230 nan 0.000 0.537 626 P HA -0.134 nan 4.420 nan 0.000 0.163 626 P C 0.263 177.564 177.300 0.003 0.000 0.467 626 P CA 1.768 64.855 63.100 -0.021 0.000 0.658 626 P CB -0.565 31.121 31.700 -0.024 0.000 0.391 627 D N -0.862 119.544 120.400 0.011 0.000 2.107 627 D HA -0.016 4.653 4.640 0.048 0.000 0.204 627 D C 1.689 178.024 176.300 0.058 0.000 0.978 627 D CA 1.017 55.032 54.000 0.025 0.000 0.852 627 D CB -0.069 40.740 40.800 0.015 0.000 1.008 627 D HN 0.310 nan 8.370 nan 0.000 0.458 628 K N -1.163 119.295 120.400 0.096 0.000 2.240 628 K HA 0.141 4.489 4.320 0.048 0.000 0.202 628 K C -0.146 176.632 176.600 0.297 0.000 1.053 628 K CA 0.024 56.413 56.287 0.170 0.000 0.973 628 K CB 1.274 33.887 32.500 0.188 0.000 0.924 628 K HN -0.003 nan 8.250 nan 0.000 0.477 629 F N 0.311 120.334 119.950 0.122 0.000 2.651 629 F HA 0.218 4.774 4.527 0.048 0.000 0.327 629 F C -1.846 174.001 175.800 0.077 0.000 1.133 629 F CA -1.144 56.905 58.000 0.081 0.000 1.076 629 F CB 0.925 39.946 39.000 0.036 0.000 1.315 629 F HN -0.142 nan 8.300 nan 0.000 0.499 630 c N 7.197 125.367 118.600 -0.717 0.000 2.281 630 c HA 0.347 4.945 4.570 0.048 0.000 0.323 630 c C 1.731 175.194 174.090 -1.046 0.000 1.270 630 c CA -0.741 55.201 56.329 -0.645 0.000 1.559 630 c CB 0.621 42.915 42.510 -0.361 0.000 2.239 630 c HN 1.013 nan 8.230 nan 0.000 0.488 631 L N 1.658 122.254 121.223 -1.045 0.000 2.187 631 L HA -0.076 4.292 4.340 0.048 0.000 0.213 631 L C 0.966 177.359 176.870 -0.794 0.000 1.100 631 L CA 1.973 56.120 54.840 -1.155 0.000 0.765 631 L CB -0.129 41.051 42.059 -1.466 0.000 0.904 631 L HN 0.697 nan 8.230 nan 0.000 0.437 632 F N -0.627 119.109 119.950 -0.356 0.000 2.668 632 F HA 0.280 4.837 4.527 0.049 0.000 0.297 632 F C 0.331 176.046 175.800 -0.140 0.000 1.124 632 F CA -0.539 57.342 58.000 -0.198 0.000 1.353 632 F CB -0.242 38.640 39.000 -0.195 0.000 0.992 632 F HN -0.194 nan 8.300 nan 0.000 0.524 633 K N 0.158 120.502 120.400 -0.092 0.000 2.413 633 K HA 0.440 4.788 4.320 0.048 0.000 0.257 633 K C 0.587 177.154 176.600 -0.055 0.000 0.946 633 K CA -0.181 56.068 56.287 -0.064 0.000 0.823 633 K CB 1.585 34.015 32.500 -0.118 0.000 1.109 633 K HN -0.065 nan 8.250 nan 0.000 0.427 634 S N 2.704 118.418 115.700 0.023 0.000 2.787 634 S HA 0.133 4.632 4.470 0.048 0.000 0.255 634 S C -1.047 173.592 174.600 0.065 0.000 1.051 634 S CA -0.062 58.170 58.200 0.053 0.000 1.124 634 S CB -0.317 62.943 63.200 0.100 0.000 1.104 634 S HN 0.692 nan 8.310 nan 0.000 0.623 635 E N 1.150 121.381 120.200 0.052 0.000 3.243 635 E HA -0.144 4.235 4.350 0.048 0.000 0.178 635 E C 0.129 176.779 176.600 0.084 0.000 1.421 635 E CA 0.479 56.912 56.400 0.056 0.000 0.787 635 E CB -2.543 27.191 29.700 0.056 0.000 1.099 635 E HN 0.565 nan 8.360 nan 0.000 0.396 636 T N -0.316 114.287 114.554 0.081 0.000 6.355 636 T HA -0.342 4.037 4.350 0.048 0.000 0.325 636 T C 0.599 175.399 174.700 0.165 0.000 1.258 636 T CA 2.491 64.657 62.100 0.110 0.000 2.332 636 T CB -0.613 68.313 68.868 0.097 0.000 2.396 636 T HN 0.535 nan 8.240 nan 0.000 1.078 637 K N 0.633 121.128 120.400 0.158 0.000 2.387 637 K HA 0.231 4.580 4.320 0.048 0.000 0.203 637 K C 0.548 177.265 176.600 0.194 0.000 1.030 637 K CA 0.092 56.491 56.287 0.186 0.000 1.099 637 K CB 0.311 32.911 32.500 0.168 0.000 0.863 637 K HN 0.467 nan 8.250 nan 0.000 0.529 638 N N 2.057 120.867 118.700 0.184 0.000 2.678 638 N HA -0.208 4.560 4.740 0.048 0.000 0.268 638 N C -0.919 174.717 175.510 0.209 0.000 1.010 638 N CA 0.887 54.061 53.050 0.206 0.000 0.784 638 N CB -1.301 37.331 38.487 0.241 0.000 0.905 638 N HN 0.305 nan 8.380 nan 0.000 0.552 639 L N 0.952 122.285 121.223 0.183 0.000 2.257 639 L HA 0.337 4.705 4.340 0.048 0.000 0.290 639 L C 1.811 178.771 176.870 0.150 0.000 1.044 639 L CA -0.569 54.367 54.840 0.161 0.000 0.810 639 L CB 0.705 42.847 42.059 0.139 0.000 1.193 639 L HN 0.268 nan 8.230 nan 0.000 0.425 640 L N 1.240 122.525 121.223 0.103 0.000 2.560 640 L HA -0.313 4.056 4.340 0.048 0.000 0.431 640 L C -0.334 176.329 176.870 -0.347 0.000 1.606 640 L CA 1.513 56.312 54.840 -0.067 0.000 3.191 640 L CB -1.098 40.911 42.059 -0.084 0.000 1.253 640 L HN 0.411 nan 8.230 nan 0.000 0.811 641 F N 0.026 120.119 119.950 0.239 0.000 2.603 641 F HA 0.478 5.033 4.527 0.046 0.000 0.317 641 F C 0.728 176.633 175.800 0.176 0.000 1.066 641 F CA -0.897 57.245 58.000 0.236 0.000 0.941 641 F CB 0.757 39.928 39.000 0.284 0.000 1.291 641 F HN -0.087 nan 8.300 nan 0.000 0.472 642 N N 0.898 119.786 118.700 0.313 0.000 2.416 642 N HA -0.018 4.751 4.740 0.048 0.000 0.246 642 N C 0.181 175.765 175.510 0.125 0.000 1.260 642 N CA 0.291 53.443 53.050 0.170 0.000 0.897 642 N CB 0.699 39.206 38.487 0.034 0.000 1.110 642 N HN 0.622 nan 8.380 nan 0.000 0.439 643 D N -0.060 120.394 120.400 0.091 0.000 2.347 643 D HA -0.085 4.584 4.640 0.048 0.000 0.215 643 D C 0.731 177.032 176.300 0.003 0.000 0.976 643 D CA 0.737 54.779 54.000 0.071 0.000 0.884 643 D CB -0.098 40.743 40.800 0.068 0.000 0.915 643 D HN 0.550 nan 8.370 nan 0.000 0.526 644 N N -0.522 118.145 118.700 -0.056 0.000 2.320 644 N HA -0.014 4.755 4.740 0.048 0.000 0.237 644 N C -0.620 174.790 175.510 -0.167 0.000 1.129 644 N CA -0.149 52.840 53.050 -0.102 0.000 0.854 644 N CB -0.231 38.183 38.487 -0.122 0.000 1.083 644 N HN -0.293 nan 8.380 nan 0.000 0.504 645 T N 0.415 114.815 114.554 -0.257 0.000 2.794 645 T HA 0.067 4.446 4.350 0.048 0.000 0.296 645 T C 0.881 175.275 174.700 -0.510 0.000 0.949 645 T CA -0.320 61.489 62.100 -0.486 0.000 1.101 645 T CB 1.920 70.240 68.868 -0.913 0.000 0.905 645 T HN 0.287 nan 8.240 nan 0.000 0.516 646 E N 1.252 121.252 120.200 -0.333 0.000 2.060 646 E HA 0.032 4.410 4.350 0.048 0.000 0.189 646 E C 0.778 177.258 176.600 -0.201 0.000 0.974 646 E CA 0.542 56.828 56.400 -0.190 0.000 0.808 646 E CB 0.322 29.953 29.700 -0.114 0.000 0.768 646 E HN 0.851 nan 8.360 nan 0.000 0.453 647 c N -2.028 116.408 118.600 -0.274 0.000 3.275 647 c HA 0.501 5.100 4.570 0.048 0.000 0.340 647 c C -1.207 172.777 174.090 -0.176 0.000 1.366 647 c CA -1.384 54.847 56.329 -0.164 0.000 1.227 647 c CB 0.025 42.528 42.510 -0.011 0.000 1.512 647 c HN 0.142 nan 8.230 nan 0.000 0.461 648 L N 2.687 123.881 121.223 -0.050 0.000 2.278 648 L HA 0.616 4.984 4.340 0.048 0.000 0.287 648 L C 0.930 177.827 176.870 0.045 0.000 1.072 648 L CA 0.166 55.017 54.840 0.020 0.000 0.819 648 L CB 1.065 43.189 42.059 0.107 0.000 1.176 648 L HN 1.014 nan 8.230 nan 0.000 0.435 649 A N 4.867 127.715 122.820 0.045 0.000 2.279 649 A HA 0.499 4.847 4.320 0.048 0.000 0.303 649 A C -0.116 177.508 177.584 0.065 0.000 1.108 649 A CA -0.631 51.433 52.037 0.044 0.000 0.830 649 A CB 0.691 19.709 19.000 0.029 0.000 1.106 649 A HN 0.672 nan 8.150 nan 0.000 0.493 650 K N 0.325 120.757 120.400 0.054 0.000 2.168 650 K HA 0.336 4.684 4.320 0.048 0.000 0.258 650 K C 0.615 177.255 176.600 0.067 0.000 1.010 650 K CA -0.400 55.924 56.287 0.060 0.000 0.929 650 K CB 0.626 33.155 32.500 0.048 0.000 0.998 650 K HN 0.630 nan 8.250 nan 0.000 0.479 651 L N 0.032 121.302 121.223 0.078 0.000 1.995 651 L HA 0.033 4.401 4.340 0.048 0.000 0.206 651 L C 1.521 178.440 176.870 0.081 0.000 1.098 651 L CA 1.641 56.543 54.840 0.104 0.000 0.762 651 L CB -0.484 41.649 42.059 0.122 0.000 0.900 651 L HN 1.043 nan 8.230 nan 0.000 0.441 652 G N -1.834 107.008 108.800 0.070 0.000 2.191 652 G HA2 -0.140 3.848 3.960 0.048 0.000 0.090 652 G HA3 -0.140 3.848 3.960 0.048 0.000 0.090 652 G C 0.838 175.768 174.900 0.050 0.000 1.980 652 G CA -0.028 45.102 45.100 0.050 0.000 1.116 652 G HN 0.364 nan 8.290 nan 0.000 0.313 653 G N 0.475 109.309 108.800 0.057 0.000 3.262 653 G HA2 0.403 4.392 3.960 0.048 0.000 0.228 653 G HA3 0.403 4.392 3.960 0.048 0.000 0.228 653 G C 0.765 175.700 174.900 0.058 0.000 1.197 653 G CA 0.728 45.858 45.100 0.050 0.000 0.819 653 G HN 0.789 nan 8.290 nan 0.000 0.531 654 R N -1.042 119.499 120.500 0.068 0.000 3.201 654 R HA -0.115 4.253 4.340 0.048 0.000 0.254 654 R C -2.272 174.077 176.300 0.082 0.000 0.978 654 R CA 0.118 56.259 56.100 0.069 0.000 0.661 654 R CB -2.152 28.181 30.300 0.054 0.000 1.170 654 R HN 0.329 nan 8.270 nan 0.000 0.430 655 P HA -0.054 nan 4.420 nan 0.000 0.267 655 P C 0.303 177.680 177.300 0.130 0.000 1.201 655 P CA 0.589 63.771 63.100 0.138 0.000 0.775 655 P CB 0.517 32.362 31.700 0.242 0.000 0.854 656 T N -1.256 113.368 114.554 0.117 0.000 2.895 656 T HA 0.287 4.665 4.350 0.048 0.000 0.283 656 T C 0.965 175.750 174.700 0.141 0.000 1.014 656 T CA -0.534 61.638 62.100 0.120 0.000 1.037 656 T CB 0.591 69.488 68.868 0.049 0.000 1.006 656 T HN 0.482 nan 8.240 nan 0.000 0.468 657 Y N 1.604 121.982 120.300 0.130 0.000 2.193 657 Y HA -0.157 4.421 4.550 0.047 0.000 0.285 657 Y C 1.912 177.943 175.900 0.219 0.000 1.166 657 Y CA 1.686 59.904 58.100 0.197 0.000 1.181 657 Y CB -0.982 37.563 38.460 0.141 0.000 0.976 657 Y HN 0.752 nan 8.280 nan 0.000 0.520 658 E N 0.788 120.478 120.200 -0.850 0.000 2.070 658 E HA -0.229 4.150 4.350 0.048 0.000 0.197 658 E C 2.005 178.523 176.600 -0.136 0.000 1.004 658 E CA 1.898 57.991 56.400 -0.511 0.000 0.805 658 E CB -0.251 29.176 29.700 -0.456 0.000 0.744 658 E HN 0.720 nan 8.360 nan 0.000 0.451 659 E N -0.015 120.140 120.200 -0.075 0.000 2.047 659 E HA -0.201 4.177 4.350 0.048 0.000 0.191 659 E C 1.918 178.532 176.600 0.023 0.000 0.987 659 E CA 0.966 57.361 56.400 -0.009 0.000 0.799 659 E CB -0.226 29.485 29.700 0.020 0.000 0.752 659 E HN 0.281 nan 8.360 nan 0.000 0.449 660 Y N 1.231 121.553 120.300 0.037 0.000 2.114 660 Y HA -0.240 4.339 4.550 0.048 0.000 0.282 660 Y C 1.868 177.830 175.900 0.105 0.000 1.165 660 Y CA 1.549 59.700 58.100 0.084 0.000 1.148 660 Y CB -0.108 38.431 38.460 0.132 0.000 0.972 660 Y HN -0.052 nan 8.280 nan 0.000 0.504 661 L N 0.019 121.314 121.223 0.120 0.000 2.395 661 L HA 0.189 4.558 4.340 0.048 0.000 0.218 661 L C 1.096 177.992 176.870 0.042 0.000 1.130 661 L CA 0.656 55.572 54.840 0.126 0.000 0.826 661 L CB -0.802 41.479 42.059 0.371 0.000 0.941 661 L HN 0.431 nan 8.230 nan 0.000 0.451 662 G N -0.842 107.952 108.800 -0.009 0.000 2.722 662 G HA2 -0.243 3.746 3.960 0.048 0.000 0.686 662 G HA3 -0.243 3.746 3.960 0.048 0.000 0.686 662 G C 0.589 175.495 174.900 0.010 0.000 1.282 662 G CA -0.178 44.909 45.100 -0.021 0.000 0.817 662 G HN 0.128 nan 8.290 nan 0.000 0.605 663 T N -0.373 114.176 114.554 -0.008 0.000 2.833 663 T HA -0.025 4.353 4.350 0.048 0.000 0.269 663 T C 1.747 176.451 174.700 0.007 0.000 1.054 663 T CA 1.988 64.085 62.100 -0.005 0.000 1.135 663 T CB -0.072 68.789 68.868 -0.012 0.000 0.869 663 T HN 0.697 nan 8.240 nan 0.000 0.466 664 E N 0.333 120.541 120.200 0.014 0.000 2.000 664 E HA -0.158 4.221 4.350 0.048 0.000 0.199 664 E C 1.953 178.595 176.600 0.070 0.000 1.011 664 E CA 1.357 57.772 56.400 0.023 0.000 0.836 664 E CB -0.386 29.317 29.700 0.007 0.000 0.778 664 E HN 0.427 nan 8.360 nan 0.000 0.462 665 Y N 1.720 121.973 120.300 -0.078 0.000 2.102 665 Y HA -0.287 4.292 4.550 0.049 0.000 0.280 665 Y C 2.281 178.116 175.900 -0.108 0.000 1.178 665 Y CA 1.064 59.110 58.100 -0.090 0.000 1.146 665 Y CB -0.742 37.668 38.460 -0.084 0.000 0.968 665 Y HN -0.135 nan 8.280 nan 0.000 0.504 666 V N -0.075 119.791 119.914 -0.080 0.000 2.380 666 V HA -0.400 3.749 4.120 0.048 0.000 0.251 666 V C 2.309 178.290 176.094 -0.188 0.000 1.063 666 V CA 2.645 64.836 62.300 -0.181 0.000 1.055 666 V CB -1.352 30.471 31.823 -0.000 0.000 0.657 666 V HN 0.640 nan 8.190 nan 0.000 0.455 667 T N -0.534 113.966 114.554 -0.089 0.000 2.770 667 T HA -0.088 4.291 4.350 0.048 0.000 0.263 667 T C 2.068 176.712 174.700 -0.094 0.000 1.039 667 T CA 1.225 63.286 62.100 -0.065 0.000 1.142 667 T CB -0.615 68.237 68.868 -0.025 0.000 0.868 667 T HN 0.510 nan 8.240 nan 0.000 0.435 668 A N 1.883 124.652 122.820 -0.085 0.000 1.903 668 A HA -0.079 4.269 4.320 0.048 0.000 0.219 668 A C 2.359 179.850 177.584 -0.155 0.000 1.191 668 A CA 1.765 53.759 52.037 -0.071 0.000 0.638 668 A CB -1.033 17.983 19.000 0.026 0.000 0.823 668 A HN 0.591 nan 8.150 nan 0.000 0.451 669 I N -0.560 119.802 120.570 -0.347 0.000 2.394 669 I HA -0.202 3.997 4.170 0.048 0.000 0.251 669 I C 2.861 178.819 176.117 -0.264 0.000 1.136 669 I CA 0.785 61.815 61.300 -0.449 0.000 1.425 669 I CB -0.337 37.048 38.000 -1.024 0.000 1.079 669 I HN 0.364 nan 8.210 nan 0.000 0.425 670 A N 1.706 124.414 122.820 -0.187 0.000 1.832 670 A HA -0.188 4.161 4.320 0.048 0.000 0.214 670 A C 2.045 179.628 177.584 -0.001 0.000 1.200 670 A CA 1.780 53.797 52.037 -0.032 0.000 0.610 670 A CB -0.875 18.129 19.000 0.007 0.000 0.842 670 A HN 0.451 nan 8.150 nan 0.000 0.444 671 N N -0.152 118.542 118.700 -0.011 0.000 2.334 671 N HA -0.168 4.601 4.740 0.048 0.000 0.187 671 N C 1.465 176.992 175.510 0.028 0.000 1.016 671 N CA 1.530 54.586 53.050 0.009 0.000 0.879 671 N CB -0.290 38.197 38.487 0.001 0.000 0.965 671 N HN 0.433 nan 8.380 nan 0.000 0.438 672 L N 1.495 122.731 121.223 0.020 0.000 2.168 672 L HA 0.060 4.428 4.340 0.048 0.000 0.203 672 L C 1.825 178.770 176.870 0.125 0.000 1.078 672 L CA 1.403 56.283 54.840 0.067 0.000 0.780 672 L CB -0.116 41.961 42.059 0.030 0.000 0.939 672 L HN -0.162 nan 8.230 nan 0.000 0.451 673 K N 0.603 121.061 120.400 0.096 0.000 2.439 673 K HA -0.122 4.226 4.320 0.048 0.000 0.197 673 K C 1.753 178.416 176.600 0.105 0.000 1.041 673 K CA 0.935 57.296 56.287 0.123 0.000 0.970 673 K CB -0.068 32.509 32.500 0.128 0.000 0.773 673 K HN 0.545 nan 8.250 nan 0.000 0.479 674 K N 0.019 120.469 120.400 0.085 0.000 2.296 674 K HA -0.009 4.340 4.320 0.048 0.000 0.200 674 K C 1.677 178.314 176.600 0.062 0.000 1.048 674 K CA 0.824 57.149 56.287 0.064 0.000 0.966 674 K CB -0.186 32.344 32.500 0.049 0.000 0.754 674 K HN -0.083 nan 8.250 nan 0.000 0.466 675 c N 2.827 121.481 118.600 0.089 0.000 2.491 675 c HA 0.047 4.646 4.570 0.048 0.000 0.277 675 c C 1.557 175.685 174.090 0.064 0.000 1.455 675 c CA 0.269 56.646 56.329 0.080 0.000 1.758 675 c CB -1.282 41.320 42.510 0.154 0.000 1.745 675 c HN 0.654 nan 8.230 nan 0.000 0.558 682 E N 0.030 120.253 120.200 0.039 0.000 2.176 682 E HA 0.715 5.094 4.350 0.048 0.000 0.267 682 E C 0.032 176.640 176.600 0.012 0.000 0.893 682 E CA 0.504 56.921 56.400 0.029 0.000 0.761 682 E CB 1.832 31.549 29.700 0.029 0.000 1.133 682 E HN 0.357 nan 8.360 nan 0.000 0.409 683 A N 3.298 126.116 122.820 -0.003 0.000 1.535 683 A HA 0.243 4.591 4.320 0.048 0.000 0.215 683 A C 0.454 178.025 177.584 -0.022 0.000 1.813 683 A CA 0.488 52.514 52.037 -0.018 0.000 1.373 683 A CB -0.367 18.618 19.000 -0.024 0.000 1.304 683 A HN 0.946 nan 8.150 nan 0.000 0.391 684 c N -1.781 116.795 118.600 -0.039 0.000 0.168 684 c HA 0.086 4.684 4.570 0.048 0.000 0.017 684 c C 1.444 175.525 174.090 -0.015 0.000 0.171 684 c CA 1.446 57.771 56.329 -0.007 0.000 0.499 684 c CB -1.063 41.469 42.510 0.037 0.000 3.212 684 c HN 2.526 nan 8.230 nan 0.000 1.118 685 A N -0.795 122.026 122.820 0.002 0.000 2.378 685 A HA 0.627 4.975 4.320 0.048 0.000 0.213 685 A C -0.284 176.981 177.584 -0.532 0.000 1.712 685 A CA 0.568 52.485 52.037 -0.201 0.000 1.308 685 A CB -0.268 18.604 19.000 -0.213 0.000 1.006 685 A HN 1.176 nan 8.150 nan 0.000 0.466 686 F N 0.000 119.926 119.950 -0.040 0.000 2.286 686 F HA 0.000 4.555 4.527 0.047 0.000 0.279 686 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 686 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574