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 2zmb_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 0.000 175.957 175.900 0.094 0.000 1.272 342 Y CA 0.000 58.009 58.100 -0.152 0.000 1.940 342 Y CB 0.000 38.089 38.460 -0.618 0.000 1.050 343 T N 1.002 115.946 114.554 0.651 0.000 8.355 343 T HA -0.300 4.081 4.350 0.051 0.000 0.394 343 T C 0.311 175.241 174.700 0.383 0.000 1.506 343 T CA 1.933 64.363 62.100 0.550 0.000 2.484 343 T CB -0.627 68.364 68.868 0.205 0.000 2.953 343 T HN 0.269 nan 8.240 nan 0.000 1.294 344 R N 0.550 121.291 120.500 0.403 0.000 2.494 344 R HA 0.570 4.940 4.340 0.051 0.000 0.305 344 R C -1.183 175.277 176.300 0.267 0.000 0.959 344 R CA -0.414 55.813 56.100 0.211 0.000 0.864 344 R CB 1.512 31.879 30.300 0.111 0.000 1.159 344 R HN 0.125 nan 8.270 nan 0.000 0.446 345 V N 4.702 124.704 119.914 0.146 0.000 2.513 345 V HA 0.356 4.506 4.120 0.051 0.000 0.299 345 V C -0.227 175.908 176.094 0.067 0.000 1.035 345 V CA -0.780 61.605 62.300 0.142 0.000 0.889 345 V CB 2.045 33.950 31.823 0.137 0.000 0.988 345 V HN 0.471 nan 8.190 nan 0.000 0.440 346 V N 4.385 124.339 119.914 0.068 0.000 2.370 346 V HA 0.340 4.490 4.120 0.051 0.000 0.279 346 V C -0.409 175.730 176.094 0.075 0.000 1.029 346 V CA -0.565 61.759 62.300 0.040 0.000 0.870 346 V CB 1.487 33.311 31.823 0.001 0.000 0.984 346 V HN 0.850 nan 8.190 nan 0.000 0.451 347 W N 5.286 126.538 121.300 -0.081 0.000 2.417 347 W HA 0.405 5.095 4.660 0.049 0.000 0.317 347 W C -0.336 176.173 176.519 -0.016 0.000 1.121 347 W CA -0.760 56.572 57.345 -0.022 0.000 1.208 347 W CB 1.740 31.205 29.460 0.008 0.000 1.253 347 W HN 0.581 nan 8.180 nan 0.000 0.533 348 c N 5.955 124.414 118.600 -0.235 0.000 2.325 348 c HA 0.727 5.327 4.570 0.051 0.000 0.347 348 c C 0.342 174.449 174.090 0.029 0.000 1.263 348 c CA -0.191 56.072 56.329 -0.111 0.000 1.806 348 c CB -0.890 41.491 42.510 -0.215 0.000 2.405 348 c HN 0.584 nan 8.230 nan 0.000 0.537 349 A N 5.388 128.268 122.820 0.099 0.000 2.317 349 A HA 0.697 5.048 4.320 0.051 0.000 0.327 349 A C -0.647 176.953 177.584 0.026 0.000 1.178 349 A CA -0.361 51.751 52.037 0.125 0.000 0.817 349 A CB 0.895 19.986 19.000 0.151 0.000 1.189 349 A HN 0.800 nan 8.150 nan 0.000 0.489 350 V N 2.505 122.425 119.914 0.011 0.000 2.348 350 V HA 0.651 4.802 4.120 0.051 0.000 0.270 350 V C 0.852 176.913 176.094 -0.055 0.000 1.037 350 V CA 0.805 63.075 62.300 -0.050 0.000 0.872 350 V CB -0.155 31.621 31.823 -0.078 0.000 1.002 350 V HN 1.981 nan 8.190 nan 0.000 0.464 351 G N 7.126 115.886 108.800 -0.066 0.000 2.730 351 G HA2 -0.094 3.897 3.960 0.051 0.000 0.686 351 G HA3 -0.094 3.897 3.960 0.051 0.000 0.686 351 G C -1.611 173.273 174.900 -0.026 0.000 1.343 351 G CA -0.197 44.864 45.100 -0.066 0.000 0.826 351 G HN 0.518 nan 8.290 nan 0.000 0.582 352 P HA -0.047 nan 4.420 nan 0.000 0.219 352 P C 1.213 178.523 177.300 0.015 0.000 1.150 352 P CA 1.671 64.769 63.100 -0.003 0.000 0.814 352 P CB 0.170 31.865 31.700 -0.009 0.000 0.787 353 E N 0.239 120.450 120.200 0.019 0.000 2.107 353 E HA -0.131 4.249 4.350 0.051 0.000 0.191 353 E C 2.078 178.714 176.600 0.060 0.000 0.982 353 E CA 0.763 57.188 56.400 0.041 0.000 0.809 353 E CB -0.149 29.579 29.700 0.047 0.000 0.756 353 E HN 0.417 nan 8.360 nan 0.000 0.459 354 E N 0.584 120.820 120.200 0.060 0.000 2.208 354 E HA -0.159 4.222 4.350 0.051 0.000 0.193 354 E C 2.086 178.744 176.600 0.097 0.000 0.988 354 E CA 0.364 56.816 56.400 0.088 0.000 0.828 354 E CB 0.126 29.880 29.700 0.090 0.000 0.763 354 E HN 0.216 nan 8.360 nan 0.000 0.478 355 Q N 1.352 121.193 119.800 0.068 0.000 2.083 355 Q HA -0.209 4.161 4.340 0.051 0.000 0.198 355 Q C 2.063 178.099 176.000 0.059 0.000 0.969 355 Q CA 1.728 57.569 55.803 0.063 0.000 0.838 355 Q CB 0.041 28.799 28.738 0.033 0.000 0.900 355 Q HN 0.015 nan 8.270 nan 0.000 0.436 356 K N 0.720 121.151 120.400 0.051 0.000 2.148 356 K HA -0.162 4.188 4.320 0.051 0.000 0.204 356 K C 1.864 178.503 176.600 0.066 0.000 1.050 356 K CA 1.729 58.044 56.287 0.047 0.000 0.942 356 K CB -0.162 32.363 32.500 0.041 0.000 0.724 356 K HN 0.060 nan 8.250 nan 0.000 0.446 357 K N 0.102 120.559 120.400 0.095 0.000 2.116 357 K HA -0.080 4.271 4.320 0.051 0.000 0.203 357 K C 2.051 178.741 176.600 0.149 0.000 1.052 357 K CA 1.160 57.531 56.287 0.140 0.000 0.952 357 K CB -0.388 32.202 32.500 0.151 0.000 0.729 357 K HN 0.337 nan 8.250 nan 0.000 0.446 358 c N 1.685 120.373 118.600 0.146 0.000 2.429 358 c HA -0.079 4.521 4.570 0.051 0.000 0.277 358 c C 2.533 176.658 174.090 0.058 0.000 1.262 358 c CA 1.206 57.640 56.329 0.175 0.000 1.733 358 c CB -0.738 41.880 42.510 0.180 0.000 2.010 358 c HN 0.556 nan 8.230 nan 0.000 0.483 359 Q N -0.322 119.487 119.800 0.015 0.000 2.170 359 Q HA -0.245 4.125 4.340 0.051 0.000 0.203 359 Q C 2.289 178.229 176.000 -0.100 0.000 0.976 359 Q CA 1.750 57.528 55.803 -0.041 0.000 0.858 359 Q CB -0.223 28.501 28.738 -0.023 0.000 0.907 359 Q HN 0.748 nan 8.270 nan 0.000 0.433 360 Q N -0.725 119.012 119.800 -0.106 0.000 2.119 360 Q HA -0.177 4.193 4.340 0.051 0.000 0.201 360 Q C 1.696 177.357 176.000 -0.565 0.000 0.972 360 Q CA 1.051 56.714 55.803 -0.235 0.000 0.847 360 Q CB -0.157 28.516 28.738 -0.109 0.000 0.903 360 Q HN 0.477 nan 8.270 nan 0.000 0.433 361 W N 0.711 121.503 121.300 -0.846 0.000 2.381 361 W HA -0.104 4.587 4.660 0.052 0.000 0.301 361 W C 2.422 178.575 176.519 -0.610 0.000 1.205 361 W CA 1.414 58.110 57.345 -1.082 0.000 1.285 361 W CB -0.791 28.296 29.460 -0.620 0.000 1.133 361 W HN -0.007 nan 8.180 nan 0.000 0.521 362 S N -0.090 115.420 115.700 -0.316 0.000 2.370 362 S HA -0.276 4.224 4.470 0.051 0.000 0.226 362 S C 1.958 176.421 174.600 -0.229 0.000 1.033 362 S CA 1.869 59.874 58.200 -0.324 0.000 1.011 362 S CB -0.519 62.555 63.200 -0.210 0.000 0.852 362 S HN 0.492 nan 8.310 nan 0.000 0.457 363 Q N -0.246 119.433 119.800 -0.200 0.000 2.020 363 Q HA -0.114 4.256 4.340 0.051 0.000 0.202 363 Q C 2.350 178.277 176.000 -0.121 0.000 0.982 363 Q CA 1.488 57.207 55.803 -0.140 0.000 0.838 363 Q CB -0.153 28.506 28.738 -0.131 0.000 0.899 363 Q HN 0.539 nan 8.270 nan 0.000 0.423 364 Q N -0.405 119.280 119.800 -0.192 0.000 2.291 364 Q HA -0.086 4.285 4.340 0.051 0.000 0.205 364 Q C 2.000 178.047 176.000 0.079 0.000 0.970 364 Q CA 1.390 57.145 55.803 -0.079 0.000 0.876 364 Q CB 0.050 28.635 28.738 -0.254 0.000 0.935 364 Q HN 0.387 nan 8.270 nan 0.000 0.455 365 S N -1.041 114.645 115.700 -0.023 0.000 2.496 365 S HA 0.158 4.659 4.470 0.051 0.000 0.224 365 S C 1.278 175.891 174.600 0.021 0.000 0.996 365 S CA 0.517 58.750 58.200 0.054 0.000 0.927 365 S CB 0.058 63.177 63.200 -0.135 0.000 0.774 365 S HN 0.402 nan 8.310 nan 0.000 0.524 366 G N 1.190 109.979 108.800 -0.018 0.000 2.326 366 G HA2 -0.197 3.793 3.960 0.051 0.000 0.286 366 G HA3 -0.197 3.793 3.960 0.051 0.000 0.286 366 G C 0.160 175.044 174.900 -0.027 0.000 1.096 366 G CA 0.103 45.197 45.100 -0.010 0.000 1.003 366 G HN 0.559 nan 8.290 nan 0.000 0.503 367 Q N -2.030 117.731 119.800 -0.065 0.000 2.481 367 Q HA -0.182 4.189 4.340 0.051 0.000 0.258 367 Q C 1.468 177.430 176.000 -0.062 0.000 0.961 367 Q CA 1.580 57.342 55.803 -0.069 0.000 1.121 367 Q CB -1.528 27.187 28.738 -0.038 0.000 1.503 367 Q HN 0.675 nan 8.270 nan 0.000 0.544 368 N N -1.241 117.412 118.700 -0.077 0.000 2.376 368 N HA 0.066 4.836 4.740 0.051 0.000 0.177 368 N C -0.224 175.213 175.510 -0.120 0.000 1.024 368 N CA 0.873 53.893 53.050 -0.049 0.000 0.893 368 N CB 0.673 39.156 38.487 -0.007 0.000 0.980 368 N HN 0.130 nan 8.380 nan 0.000 0.439 369 V N 0.500 120.254 119.914 -0.266 0.000 2.525 369 V HA 0.370 4.520 4.120 0.051 0.000 0.299 369 V C -0.282 175.626 176.094 -0.310 0.000 1.034 369 V CA -0.644 61.418 62.300 -0.395 0.000 0.863 369 V CB 1.917 33.151 31.823 -0.981 0.000 0.999 369 V HN -0.074 nan 8.190 nan 0.000 0.423 370 T N 3.182 117.636 114.554 -0.167 0.000 2.932 370 T HA 0.554 4.934 4.350 0.051 0.000 0.289 370 T C -0.420 174.253 174.700 -0.045 0.000 1.039 370 T CA -0.350 61.689 62.100 -0.101 0.000 1.024 370 T CB 1.569 70.404 68.868 -0.055 0.000 1.090 370 T HN 0.722 nan 8.240 nan 0.000 0.496 371 c N 1.744 120.333 118.600 -0.019 0.000 2.454 371 c HA 0.969 5.569 4.570 0.051 0.000 0.336 371 c C 0.396 174.496 174.090 0.017 0.000 1.189 371 c CA -0.836 55.514 56.329 0.035 0.000 1.877 371 c CB 0.500 43.037 42.510 0.045 0.000 2.348 371 c HN 1.031 nan 8.230 nan 0.000 0.508 372 A N 1.501 124.335 122.820 0.024 0.000 2.435 372 A HA 0.901 5.252 4.320 0.051 0.000 0.304 372 A C -0.488 177.092 177.584 -0.006 0.000 1.064 372 A CA -0.256 51.775 52.037 -0.010 0.000 0.727 372 A CB 1.183 20.161 19.000 -0.036 0.000 1.284 372 A HN 0.835 nan 8.150 nan 0.000 0.415 373 T N 0.637 115.178 114.554 -0.022 0.000 2.893 373 T HA 0.821 5.202 4.350 0.051 0.000 0.291 373 T C -0.302 174.367 174.700 -0.052 0.000 1.028 373 T CA 0.010 62.095 62.100 -0.025 0.000 0.995 373 T CB 1.816 70.675 68.868 -0.015 0.000 1.051 373 T HN 1.632 nan 8.240 nan 0.000 0.470 374 A N 0.673 123.455 122.820 -0.063 0.000 2.539 374 A HA 0.703 5.054 4.320 0.051 0.000 0.296 374 A C 0.726 178.259 177.584 -0.086 0.000 1.073 374 A CA -0.730 51.256 52.037 -0.085 0.000 0.700 374 A CB 1.406 20.338 19.000 -0.114 0.000 1.296 374 A HN 0.651 nan 8.150 nan 0.000 0.405 375 S N -0.014 115.634 115.700 -0.087 0.000 2.527 375 S HA 0.123 4.623 4.470 0.051 0.000 0.222 375 S C 0.866 175.397 174.600 -0.114 0.000 0.985 375 S CA 1.257 59.402 58.200 -0.091 0.000 0.921 375 S CB -0.253 62.903 63.200 -0.074 0.000 0.772 375 S HN 1.239 nan 8.310 nan 0.000 0.529 376 T N -3.145 111.336 114.554 -0.122 0.000 2.841 376 T HA 0.360 4.740 4.350 0.051 0.000 0.296 376 T C 0.746 175.333 174.700 -0.188 0.000 1.166 376 T CA -0.585 61.430 62.100 -0.141 0.000 1.007 376 T CB 1.301 70.108 68.868 -0.102 0.000 1.253 376 T HN -0.209 nan 8.240 nan 0.000 0.511 377 T N 0.747 115.143 114.554 -0.263 0.000 2.857 377 T HA -0.048 4.333 4.350 0.051 0.000 0.266 377 T C 1.352 175.835 174.700 -0.361 0.000 1.048 377 T CA 1.362 63.221 62.100 -0.402 0.000 1.139 377 T CB -0.509 67.847 68.868 -0.852 0.000 0.874 377 T HN 0.662 nan 8.240 nan 0.000 0.455 378 D N 1.433 121.673 120.400 -0.268 0.000 2.123 378 D HA -0.095 4.575 4.640 0.051 0.000 0.196 378 D C 1.884 178.000 176.300 -0.306 0.000 0.992 378 D CA 0.970 54.882 54.000 -0.148 0.000 0.833 378 D CB -0.308 40.558 40.800 0.111 0.000 0.954 378 D HN 0.309 nan 8.370 nan 0.000 0.455 379 D N -0.381 119.874 120.400 -0.241 0.000 2.178 379 D HA -0.078 4.592 4.640 0.051 0.000 0.202 379 D C 2.094 178.244 176.300 -0.251 0.000 0.974 379 D CA 0.335 54.184 54.000 -0.251 0.000 0.841 379 D CB -0.343 40.357 40.800 -0.166 0.000 0.953 379 D HN 0.199 nan 8.370 nan 0.000 0.478 380 c N 0.698 119.158 118.600 -0.233 0.000 2.440 380 c HA -0.070 4.530 4.570 0.051 0.000 0.278 380 c C 2.648 176.592 174.090 -0.244 0.000 1.295 380 c CA -0.093 56.105 56.329 -0.219 0.000 1.738 380 c CB -0.682 41.702 42.510 -0.211 0.000 1.987 380 c HN 0.313 nan 8.230 nan 0.000 0.492 381 I N 0.500 120.906 120.570 -0.274 0.000 2.179 381 I HA -0.133 4.067 4.170 0.051 0.000 0.242 381 I C 2.516 178.452 176.117 -0.303 0.000 1.088 381 I CA 1.579 62.723 61.300 -0.260 0.000 1.357 381 I CB -1.506 36.361 38.000 -0.222 0.000 1.051 381 I HN 0.140 nan 8.210 nan 0.000 0.409 382 V N 1.105 120.761 119.914 -0.430 0.000 2.287 382 V HA -0.281 3.869 4.120 0.051 0.000 0.248 382 V C 2.640 178.584 176.094 -0.249 0.000 1.053 382 V CA 1.570 63.624 62.300 -0.410 0.000 1.027 382 V CB -0.610 30.924 31.823 -0.482 0.000 0.646 382 V HN 0.339 nan 8.190 nan 0.000 0.447 383 L N -0.438 120.653 121.223 -0.220 0.000 2.079 383 L HA -0.164 4.207 4.340 0.051 0.000 0.210 383 L C 2.414 179.193 176.870 -0.152 0.000 1.081 383 L CA 1.181 55.922 54.840 -0.165 0.000 0.752 383 L CB -0.559 41.410 42.059 -0.151 0.000 0.896 383 L HN 0.233 nan 8.230 nan 0.000 0.433 384 V N -0.203 119.608 119.914 -0.172 0.000 2.548 384 V HA -0.230 3.921 4.120 0.051 0.000 0.249 384 V C 2.311 178.326 176.094 -0.132 0.000 1.055 384 V CA 1.227 63.434 62.300 -0.155 0.000 1.065 384 V CB -0.207 31.511 31.823 -0.175 0.000 0.681 384 V HN 0.338 nan 8.190 nan 0.000 0.462 385 L N -0.516 120.623 121.223 -0.139 0.000 2.027 385 L HA -0.160 4.211 4.340 0.051 0.000 0.206 385 L C 2.517 179.329 176.870 -0.097 0.000 1.074 385 L CA 1.581 56.354 54.840 -0.112 0.000 0.745 385 L CB -0.490 41.499 42.059 -0.117 0.000 0.898 385 L HN 0.206 nan 8.230 nan 0.000 0.433 386 K N -0.188 120.148 120.400 -0.106 0.000 2.280 386 K HA -0.064 4.287 4.320 0.051 0.000 0.202 386 K C 1.209 177.763 176.600 -0.078 0.000 1.047 386 K CA 0.980 57.215 56.287 -0.086 0.000 0.942 386 K CB -0.115 32.331 32.500 -0.091 0.000 0.739 386 K HN 0.452 nan 8.250 nan 0.000 0.457 387 G N 0.205 108.953 108.800 -0.087 0.000 2.157 387 G HA2 -0.271 3.719 3.960 0.051 0.000 0.239 387 G HA3 -0.271 3.719 3.960 0.051 0.000 0.239 387 G C 0.483 175.339 174.900 -0.075 0.000 0.982 387 G CA 0.414 45.466 45.100 -0.080 0.000 0.650 387 G HN 0.412 nan 8.290 nan 0.000 0.527 388 E N -0.123 120.029 120.200 -0.079 0.000 2.371 388 E HA 0.466 4.846 4.350 0.051 0.000 0.194 388 E C 1.294 177.850 176.600 -0.072 0.000 1.012 388 E CA 0.802 57.160 56.400 -0.070 0.000 0.860 388 E CB 0.291 29.948 29.700 -0.072 0.000 0.811 388 E HN 0.841 nan 8.360 nan 0.000 0.502 389 A N 0.194 122.959 122.820 -0.092 0.000 2.454 389 A HA 0.326 4.677 4.320 0.051 0.000 0.302 389 A C -0.432 177.084 177.584 -0.113 0.000 1.079 389 A CA -0.757 51.219 52.037 -0.102 0.000 0.731 389 A CB 1.410 20.328 19.000 -0.137 0.000 1.299 389 A HN -0.130 nan 8.150 nan 0.000 0.413 390 D N 0.245 120.582 120.400 -0.105 0.000 2.290 390 D HA 0.388 5.059 4.640 0.051 0.000 0.224 390 D C 0.848 177.046 176.300 -0.170 0.000 0.967 390 D CA 1.863 55.807 54.000 -0.092 0.000 0.893 390 D CB 0.424 41.224 40.800 0.000 0.000 1.037 390 D HN 0.793 nan 8.370 nan 0.000 0.477 391 A N -0.132 122.496 122.820 -0.318 0.000 2.583 391 A HA 0.762 5.112 4.320 0.051 0.000 0.289 391 A C -1.650 175.275 177.584 -1.099 0.000 1.151 391 A CA -0.661 51.057 52.037 -0.532 0.000 0.695 391 A CB 1.485 20.248 19.000 -0.394 0.000 1.290 391 A HN 0.202 nan 8.150 nan 0.000 0.419 392 L N -1.703 118.919 121.223 -1.001 0.000 2.724 392 L HA 0.681 5.051 4.340 0.051 0.000 0.258 392 L C -1.333 175.354 176.870 -0.304 0.000 0.967 392 L CA -0.867 53.395 54.840 -0.964 0.000 0.891 392 L CB 1.830 43.555 42.059 -0.555 0.000 1.456 392 L HN 0.602 nan 8.230 nan 0.000 0.416 393 N N 1.641 120.353 118.700 0.019 0.000 2.422 393 N HA 0.682 5.453 4.740 0.051 0.000 0.264 393 N C -1.414 174.144 175.510 0.080 0.000 1.063 393 N CA -0.075 53.063 53.050 0.147 0.000 0.959 393 N CB 0.812 39.353 38.487 0.089 0.000 1.087 393 N HN 0.708 nan 8.380 nan 0.000 0.483 394 L N 1.377 122.658 121.223 0.098 0.000 2.323 394 L HA 0.438 4.808 4.340 0.051 0.000 0.265 394 L C -0.073 176.778 176.870 -0.032 0.000 1.012 394 L CA -1.225 53.659 54.840 0.073 0.000 0.820 394 L CB 1.852 43.978 42.059 0.111 0.000 1.334 394 L HN 0.544 nan 8.230 nan 0.000 0.427 395 D N 0.166 120.464 120.400 -0.170 0.000 2.313 395 D HA 0.217 4.887 4.640 0.051 0.000 0.247 395 D C 1.221 177.575 176.300 0.091 0.000 1.094 395 D CA 0.228 53.961 54.000 -0.444 0.000 0.925 395 D CB 1.894 42.472 40.800 -0.370 0.000 1.188 395 D HN 0.584 nan 8.370 nan 0.000 0.430 396 G N 2.142 111.115 108.800 0.288 0.000 2.505 396 G HA2 -0.280 3.710 3.960 0.051 0.000 0.220 396 G HA3 -0.280 3.710 3.960 0.051 0.000 0.220 396 G C 1.410 176.534 174.900 0.374 0.000 1.145 396 G CA 0.829 46.178 45.100 0.416 0.000 0.761 396 G HN 0.647 nan 8.290 nan 0.000 0.571 397 G N -0.153 108.792 108.800 0.242 0.000 2.469 397 G HA2 -0.236 3.755 3.960 0.051 0.000 0.219 397 G HA3 -0.236 3.755 3.960 0.051 0.000 0.219 397 G C 1.599 176.555 174.900 0.093 0.000 1.150 397 G CA 1.092 46.250 45.100 0.097 0.000 0.763 397 G HN 0.458 nan 8.290 nan 0.000 0.561 398 Y N 0.307 120.705 120.300 0.164 0.000 2.457 398 Y HA 0.240 4.822 4.550 0.053 0.000 0.292 398 Y C 2.609 178.583 175.900 0.123 0.000 1.125 398 Y CA -0.408 57.765 58.100 0.121 0.000 1.254 398 Y CB -0.183 38.313 38.460 0.062 0.000 1.012 398 Y HN 0.155 nan 8.280 nan 0.000 0.555 399 I N -1.399 119.357 120.570 0.311 0.000 2.493 399 I HA -0.321 3.880 4.170 0.051 0.000 0.254 399 I C 2.137 178.402 176.117 0.247 0.000 1.160 399 I CA 1.244 62.696 61.300 0.254 0.000 1.445 399 I CB -0.361 37.830 38.000 0.318 0.000 1.086 399 I HN 0.170 nan 8.210 nan 0.000 0.433 400 Y N 1.786 122.189 120.300 0.170 0.000 2.200 400 Y HA -0.240 4.341 4.550 0.053 0.000 0.290 400 Y C 2.624 178.529 175.900 0.008 0.000 1.137 400 Y CA 1.997 60.184 58.100 0.145 0.000 1.163 400 Y CB -0.503 38.000 38.460 0.071 0.000 0.988 400 Y HN 0.056 nan 8.280 nan 0.000 0.518 401 T N 0.727 115.347 114.554 0.109 0.000 2.643 401 T HA -0.227 4.153 4.350 0.051 0.000 0.264 401 T C 2.157 176.806 174.700 -0.085 0.000 1.045 401 T CA 1.827 63.941 62.100 0.024 0.000 1.155 401 T CB -1.014 67.975 68.868 0.201 0.000 0.863 401 T HN 0.453 nan 8.240 nan 0.000 0.420 402 A N 1.455 124.255 122.820 -0.034 0.000 1.978 402 A HA 0.053 4.403 4.320 0.051 0.000 0.220 402 A C 2.615 180.035 177.584 -0.275 0.000 1.170 402 A CA 1.972 53.951 52.037 -0.097 0.000 0.636 402 A CB -1.442 17.527 19.000 -0.052 0.000 0.810 402 A HN 0.539 nan 8.150 nan 0.000 0.448 403 G N -0.455 108.032 108.800 -0.522 0.000 2.418 403 G HA2 -0.221 3.770 3.960 0.051 0.000 0.217 403 G HA3 -0.221 3.770 3.960 0.051 0.000 0.217 403 G C 1.571 175.839 174.900 -1.053 0.000 1.158 403 G CA 0.937 45.305 45.100 -1.220 0.000 0.771 403 G HN 0.552 nan 8.290 nan 0.000 0.545 404 K N -0.472 119.472 120.400 -0.761 0.000 2.515 404 K HA 0.013 4.364 4.320 0.051 0.000 0.196 404 K C 1.341 177.802 176.600 -0.233 0.000 1.038 404 K CA 0.377 56.414 56.287 -0.418 0.000 0.967 404 K CB -0.100 32.181 32.500 -0.365 0.000 0.780 404 K HN 0.330 nan 8.250 nan 0.000 0.483 405 c N 0.064 118.535 118.600 -0.215 0.000 2.974 405 c HA 0.258 4.859 4.570 0.051 0.000 0.282 405 c C 1.401 175.429 174.090 -0.104 0.000 1.292 405 c CA -0.014 56.253 56.329 -0.103 0.000 1.710 405 c CB -0.397 42.095 42.510 -0.029 0.000 2.036 405 c HN 0.723 nan 8.230 nan 0.000 0.629 406 G N 1.019 109.731 108.800 -0.146 0.000 2.176 406 G HA2 -0.208 3.782 3.960 0.051 0.000 0.253 406 G HA3 -0.208 3.782 3.960 0.051 0.000 0.253 406 G C 0.092 174.941 174.900 -0.085 0.000 0.979 406 G CA -0.115 44.929 45.100 -0.094 0.000 0.641 406 G HN 0.501 nan 8.290 nan 0.000 0.530 407 L N 0.593 121.746 121.223 -0.116 0.000 2.453 407 L HA 0.618 4.988 4.340 0.051 0.000 0.261 407 L C 1.051 177.885 176.870 -0.059 0.000 1.179 407 L CA -0.428 54.360 54.840 -0.087 0.000 0.813 407 L CB 1.213 43.214 42.059 -0.097 0.000 1.110 407 L HN 0.360 nan 8.230 nan 0.000 0.466 408 V N -0.654 119.246 119.914 -0.023 0.000 2.876 408 V HA 0.608 4.758 4.120 0.051 0.000 0.312 408 V C -2.633 173.463 176.094 0.003 0.000 1.085 408 V CA -2.231 60.082 62.300 0.022 0.000 0.945 408 V CB 1.741 33.587 31.823 0.037 0.000 1.017 408 V HN 0.559 nan 8.190 nan 0.000 0.428 409 P HA 0.298 nan 4.420 nan 0.000 0.276 409 P C 0.201 177.470 177.300 -0.051 0.000 1.235 409 P CA 0.016 63.061 63.100 -0.092 0.000 0.772 409 P CB 2.082 33.624 31.700 -0.263 0.000 0.871 410 V N 3.538 123.438 119.914 -0.024 0.000 2.743 410 V HA 0.187 4.337 4.120 0.051 0.000 0.237 410 V C 0.973 177.097 176.094 0.051 0.000 1.113 410 V CA 0.924 63.243 62.300 0.033 0.000 1.141 410 V CB -0.277 31.590 31.823 0.072 0.000 0.873 410 V HN 0.394 nan 8.190 nan 0.000 0.486 411 L N -0.594 120.673 121.223 0.075 0.000 2.424 411 L HA 0.840 5.210 4.340 0.051 0.000 0.258 411 L C -0.711 176.225 176.870 0.112 0.000 0.995 411 L CA -0.516 54.388 54.840 0.106 0.000 0.821 411 L CB 2.098 44.255 42.059 0.164 0.000 1.383 411 L HN 0.166 nan 8.230 nan 0.000 0.410 412 A N 0.961 123.858 122.820 0.128 0.000 2.330 412 A HA 0.695 5.046 4.320 0.051 0.000 0.329 412 A C -0.734 176.949 177.584 0.166 0.000 1.135 412 A CA -0.563 51.584 52.037 0.183 0.000 0.817 412 A CB 1.040 20.208 19.000 0.280 0.000 1.269 412 A HN 0.726 nan 8.150 nan 0.000 0.469 413 E N 0.466 120.779 120.200 0.188 0.000 2.354 413 E HA 0.236 4.617 4.350 0.051 0.000 0.269 413 E C -0.754 175.858 176.600 0.019 0.000 1.036 413 E CA -0.063 56.380 56.400 0.072 0.000 0.876 413 E CB 0.867 30.624 29.700 0.096 0.000 1.009 413 E HN 0.602 nan 8.360 nan 0.000 0.416 414 N N 1.482 120.132 118.700 -0.083 0.000 2.371 414 N HA 0.193 4.964 4.740 0.051 0.000 0.291 414 N C -1.148 174.283 175.510 -0.132 0.000 1.053 414 N CA -0.628 52.378 53.050 -0.073 0.000 0.870 414 N CB 1.367 39.821 38.487 -0.056 0.000 1.503 414 N HN 0.387 nan 8.380 nan 0.000 0.485 415 R N 1.228 121.664 120.500 -0.106 0.000 2.782 415 R HA 0.369 4.739 4.340 0.051 0.000 0.258 415 R C -0.525 175.715 176.300 -0.099 0.000 1.055 415 R CA -0.952 55.073 56.100 -0.125 0.000 1.065 415 R CB 1.054 31.277 30.300 -0.128 0.000 1.172 415 R HN 0.344 nan 8.270 nan 0.000 0.510 416 K N 1.116 121.456 120.400 -0.100 0.000 2.412 416 K HA 0.125 4.475 4.320 0.051 0.000 0.284 416 K C -0.692 175.860 176.600 -0.080 0.000 1.046 416 K CA -0.287 55.952 56.287 -0.081 0.000 0.999 416 K CB 0.710 33.163 32.500 -0.078 0.000 0.941 416 K HN 0.757 nan 8.250 nan 0.000 0.474 417 S N 1.330 116.995 115.700 -0.058 0.000 2.677 417 S HA 0.270 4.770 4.470 0.051 0.000 0.304 417 S C 0.800 175.373 174.600 -0.045 0.000 1.108 417 S CA -0.515 57.651 58.200 -0.056 0.000 0.944 417 S CB 1.657 64.836 63.200 -0.035 0.000 1.127 417 S HN 0.651 nan 8.310 nan 0.000 0.511 418 S N 0.141 115.809 115.700 -0.052 0.000 2.371 418 S HA 0.150 4.650 4.470 0.051 0.000 0.221 418 S C 0.796 175.374 174.600 -0.035 0.000 1.036 418 S CA 0.199 58.370 58.200 -0.047 0.000 0.965 418 S CB -0.479 62.685 63.200 -0.060 0.000 0.845 418 S HN 0.697 nan 8.310 nan 0.000 0.475 419 K N 1.352 121.730 120.400 -0.037 0.000 2.270 419 K HA 0.094 4.444 4.320 0.051 0.000 0.276 419 K C -0.858 175.757 176.600 0.024 0.000 1.023 419 K CA 0.070 56.325 56.287 -0.053 0.000 0.955 419 K CB -0.067 32.384 32.500 -0.083 0.000 0.975 419 K HN 0.554 nan 8.250 nan 0.000 0.471 420 H N 0.137 119.189 119.070 -0.030 0.000 2.982 420 H HA -0.143 4.443 4.556 0.050 0.000 0.336 420 H C 0.800 176.113 175.328 -0.026 0.000 1.302 420 H CA 0.671 56.703 56.048 -0.025 0.000 1.204 420 H CB -1.037 28.711 29.762 -0.025 0.000 1.502 420 H HN 0.728 nan 8.280 nan 0.000 0.446 421 S N -1.955 113.790 115.700 0.075 0.000 2.439 421 S HA -0.119 4.382 4.470 0.051 0.000 0.224 421 S C 2.279 176.902 174.600 0.038 0.000 1.029 421 S CA 0.531 58.753 58.200 0.037 0.000 0.946 421 S CB 0.166 63.370 63.200 0.007 0.000 0.797 421 S HN 0.507 nan 8.310 nan 0.000 0.504 422 S N 2.171 117.901 115.700 0.050 0.000 2.399 422 S HA 0.111 4.612 4.470 0.051 0.000 0.231 422 S C 0.834 175.460 174.600 0.043 0.000 1.022 422 S CA 0.270 58.494 58.200 0.042 0.000 0.983 422 S CB -0.902 62.324 63.200 0.043 0.000 0.803 422 S HN 0.498 nan 8.310 nan 0.000 0.480 423 L N 1.739 122.999 121.223 0.062 0.000 2.418 423 L HA 0.427 4.797 4.340 0.051 0.000 0.265 423 L C 0.363 177.232 176.870 -0.002 0.000 1.143 423 L CA -0.639 54.213 54.840 0.019 0.000 0.809 423 L CB 0.415 42.460 42.059 -0.024 0.000 1.124 423 L HN 0.135 nan 8.230 nan 0.000 0.456 424 D N -0.302 120.091 120.400 -0.012 0.000 2.358 424 D HA 0.022 4.692 4.640 0.051 0.000 0.244 424 D C 0.786 177.071 176.300 -0.025 0.000 1.163 424 D CA -0.211 53.782 54.000 -0.013 0.000 0.945 424 D CB 1.368 42.164 40.800 -0.007 0.000 1.152 424 D HN 0.593 nan 8.370 nan 0.000 0.451 425 c N 1.646 120.232 118.600 -0.023 0.000 2.425 425 c HA -0.101 4.499 4.570 0.051 0.000 0.277 425 c C 2.325 176.398 174.090 -0.028 0.000 1.280 425 c CA 0.777 57.087 56.329 -0.032 0.000 1.744 425 c CB -0.928 41.561 42.510 -0.035 0.000 1.989 425 c HN 0.550 nan 8.230 nan 0.000 0.491 426 V N 0.910 120.817 119.914 -0.013 0.000 2.548 426 V HA -0.097 4.053 4.120 0.051 0.000 0.249 426 V C 2.200 178.292 176.094 -0.003 0.000 1.055 426 V CA 1.710 64.010 62.300 0.002 0.000 1.065 426 V CB -0.634 31.200 31.823 0.017 0.000 0.681 426 V HN 0.564 nan 8.190 nan 0.000 0.462 427 L N -0.723 120.489 121.223 -0.018 0.000 2.529 427 L HA 0.159 4.529 4.340 0.051 0.000 0.223 427 L C 1.496 178.323 176.870 -0.072 0.000 1.113 427 L CA 0.144 54.966 54.840 -0.029 0.000 0.861 427 L CB -0.152 41.892 42.059 -0.024 0.000 1.012 427 L HN 0.174 nan 8.230 nan 0.000 0.461 428 R N 2.077 122.521 120.500 -0.094 0.000 2.489 428 R HA 0.171 4.542 4.340 0.051 0.000 0.287 428 R C -2.277 173.937 176.300 -0.143 0.000 1.053 428 R CA -1.494 54.500 56.100 -0.177 0.000 1.036 428 R CB 0.617 30.835 30.300 -0.136 0.000 0.966 428 R HN -0.131 nan 8.270 nan 0.000 0.432 429 P HA 0.030 nan 4.420 nan 0.000 0.272 429 P C -0.811 176.461 177.300 -0.046 0.000 1.223 429 P CA -0.070 62.972 63.100 -0.097 0.000 0.784 429 P CB 0.702 32.339 31.700 -0.106 0.000 0.923 430 T N -1.589 112.964 114.554 -0.001 0.000 2.897 430 T HA 0.223 4.603 4.350 0.051 0.000 0.294 430 T C 0.749 175.441 174.700 -0.012 0.000 1.004 430 T CA -0.415 61.692 62.100 0.012 0.000 1.106 430 T CB 1.006 69.910 68.868 0.059 0.000 0.949 430 T HN 0.355 nan 8.240 nan 0.000 0.520 431 E N 1.221 121.411 120.200 -0.017 0.000 2.364 431 E HA 0.352 4.733 4.350 0.051 0.000 0.196 431 E C 1.039 177.596 176.600 -0.073 0.000 0.990 431 E CA 0.125 56.503 56.400 -0.038 0.000 0.886 431 E CB 0.074 29.755 29.700 -0.033 0.000 0.866 431 E HN 1.120 nan 8.360 nan 0.000 0.493 432 G N 1.046 109.815 108.800 -0.052 0.000 2.722 432 G HA2 -0.254 3.736 3.960 0.051 0.000 0.686 432 G HA3 -0.254 3.736 3.960 0.051 0.000 0.686 432 G C -0.542 174.303 174.900 -0.091 0.000 1.282 432 G CA -0.222 44.816 45.100 -0.103 0.000 0.817 432 G HN 0.238 nan 8.290 nan 0.000 0.605 433 Y N -0.843 119.376 120.300 -0.135 0.000 2.458 433 Y HA 0.826 5.404 4.550 0.046 0.000 0.322 433 Y C 0.583 176.379 175.900 -0.173 0.000 1.259 433 Y CA -1.827 56.176 58.100 -0.161 0.000 1.302 433 Y CB 1.041 39.392 38.460 -0.181 0.000 1.314 433 Y HN 0.537 nan 8.280 nan 0.000 0.509 434 L N 2.719 123.931 121.223 -0.018 0.000 2.272 434 L HA 0.633 5.003 4.340 0.051 0.000 0.289 434 L C -0.029 176.865 176.870 0.039 0.000 1.032 434 L CA -1.155 53.615 54.840 -0.117 0.000 0.810 434 L CB 1.313 43.295 42.059 -0.128 0.000 1.205 434 L HN 0.908 nan 8.230 nan 0.000 0.422 435 A N 4.378 127.199 122.820 0.002 0.000 2.362 435 A HA 0.636 4.987 4.320 0.051 0.000 0.276 435 A C -0.067 177.610 177.584 0.154 0.000 1.153 435 A CA -0.355 51.755 52.037 0.121 0.000 0.813 435 A CB 0.611 19.649 19.000 0.065 0.000 1.081 435 A HN 0.588 nan 8.150 nan 0.000 0.507 436 V N -1.230 118.805 119.914 0.201 0.000 3.156 436 V HA 0.979 5.129 4.120 0.051 0.000 0.310 436 V C -0.099 176.157 176.094 0.270 0.000 1.234 436 V CA -0.570 61.854 62.300 0.206 0.000 1.065 436 V CB 1.491 33.411 31.823 0.162 0.000 1.088 436 V HN 1.696 nan 8.190 nan 0.000 0.451 437 A N 0.937 123.904 122.820 0.245 0.000 2.319 437 A HA 0.862 5.213 4.320 0.051 0.000 0.310 437 A C -0.778 176.866 177.584 0.101 0.000 1.152 437 A CA -0.581 51.577 52.037 0.203 0.000 0.783 437 A CB 1.237 20.475 19.000 0.396 0.000 1.184 437 A HN 1.326 nan 8.150 nan 0.000 0.474 438 V N 2.728 122.651 119.914 0.015 0.000 2.667 438 V HA 0.774 4.925 4.120 0.051 0.000 0.308 438 V C 0.193 176.324 176.094 0.062 0.000 1.048 438 V CA -0.444 61.907 62.300 0.085 0.000 0.928 438 V CB 1.403 33.310 31.823 0.141 0.000 1.004 438 V HN 1.181 nan 8.190 nan 0.000 0.444 439 V N 0.765 120.766 119.914 0.145 0.000 3.181 439 V HA 0.764 4.914 4.120 0.051 0.000 0.308 439 V C -0.799 175.388 176.094 0.156 0.000 1.214 439 V CA -1.352 61.011 62.300 0.105 0.000 1.053 439 V CB 2.101 33.956 31.823 0.054 0.000 1.069 439 V HN 0.641 nan 8.190 nan 0.000 0.441 440 K N 1.140 121.555 120.400 0.024 0.000 2.218 440 K HA 0.382 4.732 4.320 0.051 0.000 0.276 440 K C 0.984 177.525 176.600 -0.098 0.000 1.022 440 K CA 0.045 56.255 56.287 -0.129 0.000 0.946 440 K CB 1.245 33.644 32.500 -0.168 0.000 1.000 440 K HN 0.853 nan 8.250 nan 0.000 0.468 441 K N 2.335 122.646 120.400 -0.149 0.000 2.057 441 K HA -0.152 4.199 4.320 0.051 0.000 0.207 441 K C 1.444 178.001 176.600 -0.072 0.000 1.049 441 K CA 1.602 57.839 56.287 -0.084 0.000 0.931 441 K CB -0.075 32.368 32.500 -0.096 0.000 0.714 441 K HN 0.646 nan 8.250 nan 0.000 0.440 442 A N 1.529 124.289 122.820 -0.100 0.000 2.076 442 A HA -0.154 4.196 4.320 0.051 0.000 0.220 442 A C 1.271 178.823 177.584 -0.055 0.000 1.160 442 A CA 1.205 53.196 52.037 -0.076 0.000 0.653 442 A CB -0.509 18.437 19.000 -0.091 0.000 0.801 442 A HN 0.373 nan 8.150 nan 0.000 0.455 443 N N 1.480 120.148 118.700 -0.054 0.000 3.050 443 N HA 0.115 4.885 4.740 0.051 0.000 0.289 443 N C -0.600 174.900 175.510 -0.017 0.000 1.209 443 N CA 0.046 53.075 53.050 -0.034 0.000 1.154 443 N CB -0.435 38.032 38.487 -0.034 0.000 1.444 443 N HN 0.532 nan 8.380 nan 0.000 0.529 444 E N -0.522 119.668 120.200 -0.016 0.000 2.408 444 E HA 0.292 4.672 4.350 0.051 0.000 0.259 444 E C 1.088 177.689 176.600 0.003 0.000 1.110 444 E CA 0.454 56.851 56.400 -0.005 0.000 0.929 444 E CB 0.370 30.065 29.700 -0.008 0.000 0.971 444 E HN 0.490 nan 8.360 nan 0.000 0.438 445 G N 1.107 109.914 108.800 0.011 0.000 2.175 445 G HA2 -0.284 3.706 3.960 0.051 0.000 0.265 445 G HA3 -0.284 3.706 3.960 0.051 0.000 0.265 445 G C -0.158 174.755 174.900 0.022 0.000 0.979 445 G CA 0.399 45.508 45.100 0.016 0.000 0.663 445 G HN 0.306 nan 8.290 nan 0.000 0.533 446 L N 2.653 123.892 121.223 0.027 0.000 2.259 446 L HA 0.732 5.102 4.340 0.051 0.000 0.288 446 L C 0.734 177.644 176.870 0.067 0.000 1.051 446 L CA 0.247 55.109 54.840 0.036 0.000 0.824 446 L CB 0.675 42.750 42.059 0.027 0.000 1.206 446 L HN 0.468 nan 8.230 nan 0.000 0.429 447 T N 0.284 114.887 114.554 0.083 0.000 2.883 447 T HA 0.182 4.562 4.350 0.051 0.000 0.284 447 T C 0.798 175.609 174.700 0.186 0.000 1.041 447 T CA -0.555 61.629 62.100 0.141 0.000 1.007 447 T CB 0.497 69.446 68.868 0.135 0.000 1.220 447 T HN 0.649 nan 8.240 nan 0.000 0.552 448 W N 1.200 122.555 121.300 0.092 0.000 2.331 448 W HA -0.163 4.519 4.660 0.036 0.000 0.291 448 W C 0.760 177.351 176.519 0.120 0.000 1.214 448 W CA 1.590 59.008 57.345 0.121 0.000 1.228 448 W CB -0.427 29.091 29.460 0.098 0.000 1.135 448 W HN 0.627 nan 8.180 nan 0.000 0.537 449 N N 0.097 118.890 118.700 0.154 0.000 2.463 449 N HA -0.097 4.673 4.740 0.051 0.000 0.181 449 N C 1.152 176.656 175.510 -0.009 0.000 1.078 449 N CA 1.400 54.489 53.050 0.066 0.000 0.902 449 N CB -0.232 38.327 38.487 0.119 0.000 0.970 449 N HN 0.103 nan 8.380 nan 0.000 0.451 450 S N -0.721 114.970 115.700 -0.015 0.000 2.624 450 S HA 0.320 4.820 4.470 0.051 0.000 0.246 450 S C 1.135 175.696 174.600 -0.066 0.000 1.072 450 S CA -0.477 57.700 58.200 -0.040 0.000 1.045 450 S CB -0.372 62.823 63.200 -0.009 0.000 0.851 450 S HN 0.073 nan 8.310 nan 0.000 0.480 451 L N 0.542 121.703 121.223 -0.103 0.000 2.341 451 L HA 0.230 4.600 4.340 0.051 0.000 0.214 451 L C 1.453 178.154 176.870 -0.282 0.000 1.115 451 L CA 0.420 55.228 54.840 -0.053 0.000 0.820 451 L CB -0.091 41.978 42.059 0.016 0.000 0.944 451 L HN 0.330 nan 8.230 nan 0.000 0.452 452 K N 1.093 121.149 120.400 -0.574 0.000 2.489 452 K HA -0.105 4.246 4.320 0.051 0.000 0.278 452 K C -0.126 176.158 176.600 -0.526 0.000 1.000 452 K CA 0.435 56.096 56.287 -1.044 0.000 1.012 452 K CB 0.389 32.362 32.500 -0.877 0.000 0.903 452 K HN 0.075 nan 8.250 nan 0.000 0.485 453 D N 1.195 121.301 120.400 -0.489 0.000 3.076 453 D HA -0.159 4.511 4.640 0.051 0.000 0.218 453 D C -0.462 175.816 176.300 -0.035 0.000 1.156 453 D CA 1.184 55.072 54.000 -0.185 0.000 0.921 453 D CB -0.343 40.361 40.800 -0.160 0.000 1.113 453 D HN 0.457 nan 8.370 nan 0.000 0.418 454 K N 0.148 120.588 120.400 0.065 0.000 2.267 454 K HA 0.517 4.868 4.320 0.051 0.000 0.236 454 K C 0.713 177.467 176.600 0.256 0.000 1.030 454 K CA -0.475 55.902 56.287 0.151 0.000 0.930 454 K CB 1.048 33.645 32.500 0.161 0.000 1.182 454 K HN -0.057 nan 8.250 nan 0.000 0.474 455 K N 0.882 121.341 120.400 0.098 0.000 2.159 455 K HA 0.286 4.636 4.320 0.051 0.000 0.266 455 K C -0.249 176.240 176.600 -0.185 0.000 0.975 455 K CA -0.417 55.873 56.287 0.005 0.000 0.865 455 K CB 1.503 33.991 32.500 -0.019 0.000 1.087 455 K HN 0.687 nan 8.250 nan 0.000 0.446 456 S N 0.328 115.824 115.700 -0.341 0.000 2.638 456 S HA 0.609 5.109 4.470 0.051 0.000 0.302 456 S C -0.640 173.780 174.600 -0.300 0.000 1.096 456 S CA -0.857 57.016 58.200 -0.545 0.000 0.953 456 S CB 1.230 63.766 63.200 -1.107 0.000 1.107 456 S HN 0.609 nan 8.310 nan 0.000 0.503 457 c N 2.485 120.843 118.600 -0.404 0.000 2.383 457 c HA 0.609 5.210 4.570 0.051 0.000 0.330 457 c C -0.477 173.503 174.090 -0.183 0.000 1.168 457 c CA -0.616 55.589 56.329 -0.208 0.000 1.374 457 c CB -0.486 41.884 42.510 -0.234 0.000 2.014 457 c HN 0.888 nan 8.230 nan 0.000 0.439 458 H N 1.284 120.463 119.070 0.181 0.000 2.492 458 H HA 0.259 4.848 4.556 0.055 0.000 0.345 458 H C 1.086 176.501 175.328 0.144 0.000 1.136 458 H CA -0.005 56.207 56.048 0.273 0.000 1.202 458 H CB 1.968 31.967 29.762 0.395 0.000 1.524 458 H HN 0.707 nan 8.280 nan 0.000 0.506 459 T N 0.425 115.094 114.554 0.191 0.000 2.684 459 T HA 0.072 4.453 4.350 0.051 0.000 0.267 459 T C 0.843 175.477 174.700 -0.110 0.000 1.036 459 T CA 0.868 62.932 62.100 -0.060 0.000 1.148 459 T CB 0.130 68.864 68.868 -0.224 0.000 0.863 459 T HN 0.767 nan 8.240 nan 0.000 0.436 460 A N -0.652 122.192 122.820 0.040 0.000 2.549 460 A HA 0.537 4.887 4.320 0.051 0.000 0.297 460 A C -0.712 176.858 177.584 -0.023 0.000 0.983 460 A CA -0.742 51.333 52.037 0.063 0.000 0.654 460 A CB 0.499 19.584 19.000 0.143 0.000 1.319 460 A HN 0.331 nan 8.150 nan 0.000 0.428 461 V N 1.971 121.754 119.914 -0.218 0.000 2.872 461 V HA 0.293 4.444 4.120 0.051 0.000 0.307 461 V C 0.875 176.753 176.094 -0.360 0.000 1.072 461 V CA 1.654 63.559 62.300 -0.659 0.000 1.148 461 V CB 0.670 32.041 31.823 -0.753 0.000 0.954 461 V HN 1.082 nan 8.190 nan 0.000 0.490 462 D N 1.051 121.204 120.400 -0.412 0.000 3.079 462 D HA -0.153 4.517 4.640 0.051 0.000 0.214 462 D C 0.449 176.588 176.300 -0.268 0.000 1.145 462 D CA 1.117 55.016 54.000 -0.169 0.000 0.958 462 D CB -0.508 40.243 40.800 -0.082 0.000 1.117 462 D HN 0.683 nan 8.370 nan 0.000 0.416 463 R N -0.416 120.000 120.500 -0.140 0.000 2.643 463 R HA 0.504 4.874 4.340 0.051 0.000 0.272 463 R C 1.619 177.983 176.300 0.106 0.000 0.995 463 R CA -0.353 55.661 56.100 -0.143 0.000 1.032 463 R CB 0.875 31.084 30.300 -0.152 0.000 1.126 463 R HN -0.121 nan 8.270 nan 0.000 0.505 464 T N 1.101 115.755 114.554 0.168 0.000 2.520 464 T HA -0.242 4.138 4.350 0.051 0.000 0.258 464 T C 1.812 176.620 174.700 0.181 0.000 1.125 464 T CA 1.909 64.134 62.100 0.209 0.000 1.206 464 T CB -0.329 68.633 68.868 0.157 0.000 0.864 464 T HN 0.738 nan 8.240 nan 0.000 0.400 465 A N 1.079 124.067 122.820 0.281 0.000 1.969 465 A HA 0.213 4.563 4.320 0.051 0.000 0.218 465 A C 2.559 180.315 177.584 0.287 0.000 1.169 465 A CA 1.707 53.923 52.037 0.299 0.000 0.635 465 A CB -1.188 18.100 19.000 0.480 0.000 0.810 465 A HN 0.557 nan 8.150 nan 0.000 0.445 466 G N -2.643 106.322 108.800 0.274 0.000 2.464 466 G HA2 -0.036 3.954 3.960 0.051 0.000 0.217 466 G HA3 -0.036 3.954 3.960 0.051 0.000 0.217 466 G C 1.293 176.451 174.900 0.430 0.000 1.138 466 G CA 0.900 46.199 45.100 0.332 0.000 0.793 466 G HN 0.613 nan 8.290 nan 0.000 0.539 467 W N -0.160 121.173 121.300 0.055 0.000 4.712 467 W HA 0.066 4.759 4.660 0.054 0.000 0.191 467 W C 1.650 178.109 176.519 -0.100 0.000 1.193 467 W CA 0.189 57.509 57.345 -0.040 0.000 2.258 467 W CB -0.274 29.127 29.460 -0.098 0.000 0.953 467 W HN 0.062 nan 8.180 nan 0.000 0.923 468 N N 1.705 120.478 118.700 0.122 0.000 2.060 468 N HA -0.224 4.547 4.740 0.051 0.000 0.195 468 N C 1.359 176.840 175.510 -0.047 0.000 1.028 468 N CA 2.543 55.608 53.050 0.024 0.000 0.861 468 N CB -0.800 37.794 38.487 0.179 0.000 1.029 468 N HN 0.127 nan 8.380 nan 0.000 0.428 469 I N 1.349 121.919 120.570 0.001 0.000 2.162 469 I HA -0.123 4.077 4.170 0.051 0.000 0.238 469 I C -0.755 175.297 176.117 -0.109 0.000 1.076 469 I CA 1.079 62.360 61.300 -0.032 0.000 1.353 469 I CB -1.402 36.587 38.000 -0.019 0.000 1.063 469 I HN 0.162 nan 8.210 nan 0.000 0.408 470 P HA -0.172 nan 4.420 nan 0.000 0.214 470 P C 1.869 178.968 177.300 -0.334 0.000 1.162 470 P CA 1.744 64.677 63.100 -0.279 0.000 0.879 470 P CB -0.133 31.053 31.700 -0.856 0.000 0.786 471 M N -0.574 118.686 119.600 -0.568 0.000 2.213 471 M HA -0.042 4.469 4.480 0.051 0.000 0.263 471 M C 2.459 178.498 176.300 -0.434 0.000 1.062 471 M CA 1.846 56.734 55.300 -0.687 0.000 1.105 471 M CB -2.312 29.489 32.600 -1.333 0.000 1.385 471 M HN 0.024 nan 8.290 nan 0.000 0.417 472 G N 0.383 108.995 108.800 -0.314 0.000 2.421 472 G HA2 -0.147 3.843 3.960 0.051 0.000 0.216 472 G HA3 -0.147 3.843 3.960 0.051 0.000 0.216 472 G C 1.713 176.541 174.900 -0.120 0.000 1.171 472 G CA 0.472 45.464 45.100 -0.181 0.000 0.775 472 G HN 0.394 nan 8.290 nan 0.000 0.543 473 L N -0.177 120.996 121.223 -0.084 0.000 1.989 473 L HA -0.088 4.282 4.340 0.051 0.000 0.211 473 L C 2.797 179.665 176.870 -0.002 0.000 1.071 473 L CA 0.713 55.553 54.840 0.001 0.000 0.749 473 L CB -0.454 41.658 42.059 0.087 0.000 0.890 473 L HN 0.117 nan 8.230 nan 0.000 0.431 474 I N -0.814 119.694 120.570 -0.103 0.000 2.208 474 I HA -0.250 3.950 4.170 0.051 0.000 0.245 474 I C 2.412 178.362 176.117 -0.278 0.000 1.097 474 I CA 1.169 62.270 61.300 -0.332 0.000 1.363 474 I CB -0.583 36.957 38.000 -0.766 0.000 1.051 474 I HN -0.057 nan 8.210 nan 0.000 0.413 475 V N 1.050 120.846 119.914 -0.197 0.000 2.287 475 V HA -0.313 3.838 4.120 0.051 0.000 0.248 475 V C 2.295 178.354 176.094 -0.059 0.000 1.053 475 V CA 2.025 64.267 62.300 -0.096 0.000 1.027 475 V CB -0.826 30.973 31.823 -0.040 0.000 0.646 475 V HN 0.456 nan 8.190 nan 0.000 0.447 476 N N 0.226 118.897 118.700 -0.050 0.000 2.043 476 N HA -0.203 4.568 4.740 0.051 0.000 0.193 476 N C 1.900 177.406 175.510 -0.008 0.000 1.037 476 N CA 1.607 54.644 53.050 -0.021 0.000 0.851 476 N CB -0.466 38.013 38.487 -0.014 0.000 1.027 476 N HN 0.601 nan 8.380 nan 0.000 0.422 477 Q N -0.449 119.350 119.800 -0.001 0.000 2.224 477 Q HA 0.001 4.371 4.340 0.051 0.000 0.203 477 Q C 1.456 177.462 176.000 0.010 0.000 0.970 477 Q CA 1.176 56.996 55.803 0.028 0.000 0.865 477 Q CB -0.054 28.734 28.738 0.083 0.000 0.922 477 Q HN 0.337 nan 8.270 nan 0.000 0.445 478 T N -1.032 113.505 114.554 -0.029 0.000 3.009 478 T HA 0.075 4.455 4.350 0.051 0.000 0.258 478 T C 1.108 175.811 174.700 0.005 0.000 1.063 478 T CA 0.846 62.942 62.100 -0.007 0.000 1.139 478 T CB 0.025 68.870 68.868 -0.039 0.000 0.890 478 T HN 0.581 nan 8.240 nan 0.000 0.471 479 G N 1.583 110.381 108.800 -0.003 0.000 2.198 479 G HA2 -0.200 3.790 3.960 0.051 0.000 0.260 479 G HA3 -0.200 3.790 3.960 0.051 0.000 0.260 479 G C 0.155 175.059 174.900 0.007 0.000 1.025 479 G CA 0.552 45.654 45.100 0.004 0.000 0.769 479 G HN 0.781 nan 8.290 nan 0.000 0.507 480 S N -2.403 113.300 115.700 0.006 0.000 2.556 480 S HA 0.510 5.011 4.470 0.051 0.000 0.271 480 S C 0.796 175.407 174.600 0.019 0.000 1.135 480 S CA 0.147 58.352 58.200 0.009 0.000 0.858 480 S CB 1.169 64.375 63.200 0.010 0.000 1.114 480 S HN 0.658 nan 8.310 nan 0.000 0.468 481 c N 3.045 121.651 118.600 0.009 0.000 2.673 481 c HA 0.487 5.087 4.570 0.051 0.000 0.274 481 c C 1.648 175.663 174.090 -0.125 0.000 1.276 481 c CA 0.287 56.628 56.329 0.019 0.000 1.701 481 c CB -1.634 40.883 42.510 0.012 0.000 1.836 481 c HN 0.811 nan 8.230 nan 0.000 0.596 482 A N 0.924 123.683 122.820 -0.102 0.000 3.074 482 A HA 0.355 4.706 4.320 0.051 0.000 0.251 482 A C 0.959 178.479 177.584 -0.107 0.000 1.695 482 A CA -0.343 51.594 52.037 -0.167 0.000 1.343 482 A CB -1.068 17.891 19.000 -0.068 0.000 1.078 482 A HN 0.708 nan 8.150 nan 0.000 0.644 483 F N 0.062 120.030 119.950 0.029 0.000 2.604 483 F HA -0.060 4.498 4.527 0.051 0.000 0.298 483 F C 1.472 177.348 175.800 0.127 0.000 1.131 483 F CA 0.545 58.552 58.000 0.012 0.000 1.457 483 F CB -0.249 38.690 39.000 -0.101 0.000 1.095 483 F HN 0.462 nan 8.300 nan 0.000 0.574 484 D N 0.791 121.162 120.400 -0.048 0.000 2.363 484 D HA -0.129 4.541 4.640 0.051 0.000 0.226 484 D C 0.945 177.324 176.300 0.132 0.000 1.020 484 D CA 0.653 54.721 54.000 0.113 0.000 0.892 484 D CB -0.377 40.391 40.800 -0.054 0.000 0.900 484 D HN 0.599 nan 8.370 nan 0.000 0.531 485 E N -1.313 118.955 120.200 0.113 0.000 2.572 485 E HA 0.088 4.468 4.350 0.051 0.000 0.220 485 E C 0.864 177.525 176.600 0.102 0.000 0.945 485 E CA -0.446 56.009 56.400 0.092 0.000 1.070 485 E CB 0.101 29.822 29.700 0.034 0.000 1.090 485 E HN 0.068 nan 8.360 nan 0.000 0.506 486 F N 1.196 121.127 119.950 -0.032 0.000 2.051 486 F HA -0.030 4.524 4.527 0.045 0.000 0.296 486 F C 0.579 176.232 175.800 -0.243 0.000 1.122 486 F CA 1.135 59.017 58.000 -0.196 0.000 1.201 486 F CB 0.155 38.949 39.000 -0.343 0.000 0.978 486 F HN -0.196 nan 8.300 nan 0.000 0.472 487 F N 0.336 120.403 119.950 0.195 0.000 2.375 487 F HA 0.190 4.743 4.527 0.043 0.000 0.333 487 F C 1.770 177.603 175.800 0.055 0.000 1.104 487 F CA -0.034 58.021 58.000 0.092 0.000 1.149 487 F CB 0.844 39.991 39.000 0.245 0.000 1.190 487 F HN -0.051 nan 8.300 nan 0.000 0.533 488 S N 0.939 116.767 115.700 0.213 0.000 2.345 488 S HA -0.035 4.465 4.470 0.051 0.000 0.220 488 S C 0.199 174.887 174.600 0.148 0.000 1.031 488 S CA 0.647 58.919 58.200 0.120 0.000 0.996 488 S CB -0.278 62.964 63.200 0.070 0.000 0.882 488 S HN 0.711 nan 8.310 nan 0.000 0.445 489 Q N -0.433 119.469 119.800 0.170 0.000 2.416 489 Q HA 0.762 5.133 4.340 0.051 0.000 0.281 489 Q C -1.555 174.538 176.000 0.155 0.000 1.067 489 Q CA -0.658 55.232 55.803 0.145 0.000 0.809 489 Q CB 2.513 31.305 28.738 0.089 0.000 1.418 489 Q HN 0.307 nan 8.270 nan 0.000 0.411 490 S N -0.032 115.766 115.700 0.162 0.000 2.656 490 S HA 0.545 5.046 4.470 0.051 0.000 0.273 490 S C -1.667 173.037 174.600 0.173 0.000 1.168 490 S CA -0.661 57.643 58.200 0.172 0.000 0.817 490 S CB 1.760 65.140 63.200 0.300 0.000 1.146 490 S HN 0.726 nan 8.310 nan 0.000 0.475 491 c N 2.169 120.893 118.600 0.207 0.000 2.386 491 c HA 0.832 5.432 4.570 0.051 0.000 0.318 491 c C -0.335 173.925 174.090 0.284 0.000 1.128 491 c CA -0.145 56.307 56.329 0.206 0.000 1.438 491 c CB -1.111 41.505 42.510 0.177 0.000 1.987 491 c HN 0.914 nan 8.230 nan 0.000 0.426 492 A N 7.539 130.486 122.820 0.212 0.000 2.763 492 A HA 0.654 5.004 4.320 0.051 0.000 0.325 492 A C -2.807 174.798 177.584 0.036 0.000 1.209 492 A CA -1.090 51.029 52.037 0.137 0.000 0.764 492 A CB 0.266 19.270 19.000 0.005 0.000 1.120 492 A HN 0.675 nan 8.150 nan 0.000 0.463 493 P HA 0.214 nan 4.420 nan 0.000 0.260 493 P C 1.221 178.541 177.300 0.034 0.000 1.172 493 P CA 2.357 65.531 63.100 0.123 0.000 0.760 493 P CB 0.693 32.572 31.700 0.297 0.000 0.773 494 G N 1.505 110.308 108.800 0.006 0.000 2.231 494 G HA2 -0.077 3.914 3.960 0.051 0.000 0.206 494 G HA3 -0.077 3.914 3.960 0.051 0.000 0.206 494 G C 0.414 175.267 174.900 -0.078 0.000 0.996 494 G CA 0.016 45.094 45.100 -0.035 0.000 0.645 494 G HN 0.821 nan 8.290 nan 0.000 0.498 495 A N -0.004 122.764 122.820 -0.088 0.000 2.240 495 A HA 0.615 4.965 4.320 0.051 0.000 0.292 495 A C 0.221 177.802 177.584 -0.005 0.000 1.121 495 A CA 0.509 52.509 52.037 -0.062 0.000 0.851 495 A CB 0.269 19.236 19.000 -0.055 0.000 1.167 495 A HN 0.449 nan 8.150 nan 0.000 0.503 496 D N -0.417 119.993 120.400 0.017 0.000 2.401 496 D HA 0.227 4.897 4.640 0.051 0.000 0.254 496 D C -1.743 174.576 176.300 0.032 0.000 1.192 496 D CA -1.559 52.456 54.000 0.024 0.000 0.885 496 D CB 0.930 41.748 40.800 0.030 0.000 1.147 496 D HN 0.028 nan 8.370 nan 0.000 0.478 497 P HA -0.131 nan 4.420 nan 0.000 0.218 497 P C 0.574 177.895 177.300 0.036 0.000 1.148 497 P CA 1.480 64.599 63.100 0.031 0.000 0.822 497 P CB 0.191 31.904 31.700 0.021 0.000 0.784 498 K N -0.492 119.927 120.400 0.031 0.000 2.486 498 K HA 0.066 4.417 4.320 0.051 0.000 0.194 498 K C 1.039 177.663 176.600 0.039 0.000 1.033 498 K CA 0.310 56.616 56.287 0.031 0.000 1.004 498 K CB -0.180 32.335 32.500 0.024 0.000 0.798 498 K HN 0.260 nan 8.250 nan 0.000 0.495 499 S N 0.711 116.440 115.700 0.048 0.000 2.672 499 S HA 0.171 4.671 4.470 0.051 0.000 0.276 499 S C 1.197 175.844 174.600 0.079 0.000 1.207 499 S CA -0.988 57.248 58.200 0.061 0.000 1.002 499 S CB 1.523 64.764 63.200 0.068 0.000 0.998 499 S HN 0.231 nan 8.310 nan 0.000 0.542 500 R N 0.444 120.999 120.500 0.091 0.000 2.152 500 R HA -0.014 4.357 4.340 0.051 0.000 0.232 500 R C 1.680 178.066 176.300 0.143 0.000 1.117 500 R CA 1.166 57.332 56.100 0.110 0.000 0.981 500 R CB -1.158 29.211 30.300 0.115 0.000 0.870 500 R HN 0.653 nan 8.270 nan 0.000 0.451 501 L N 0.365 121.687 121.223 0.165 0.000 2.549 501 L HA -0.117 4.253 4.340 0.051 0.000 0.230 501 L C 1.525 178.486 176.870 0.152 0.000 1.162 501 L CA 0.547 55.506 54.840 0.198 0.000 0.834 501 L CB -0.060 42.128 42.059 0.216 0.000 0.947 501 L HN 0.367 nan 8.230 nan 0.000 0.452 502 c N -2.115 116.557 118.600 0.119 0.000 3.403 502 c HA 0.287 4.887 4.570 0.051 0.000 0.317 502 c C 2.750 176.903 174.090 0.104 0.000 1.346 502 c CA -0.106 56.286 56.329 0.104 0.000 1.743 502 c CB -0.068 42.488 42.510 0.075 0.000 2.308 502 c HN 0.568 nan 8.230 nan 0.000 0.675 503 A N 0.941 123.821 122.820 0.100 0.000 1.971 503 A HA -0.204 4.146 4.320 0.051 0.000 0.222 503 A C 1.623 179.263 177.584 0.093 0.000 1.182 503 A CA 1.931 54.020 52.037 0.087 0.000 0.649 503 A CB -0.403 18.646 19.000 0.082 0.000 0.818 503 A HN 0.463 nan 8.150 nan 0.000 0.458 504 L N -0.723 120.564 121.223 0.106 0.000 2.558 504 L HA 0.116 4.486 4.340 0.051 0.000 0.225 504 L C 0.721 177.717 176.870 0.211 0.000 1.128 504 L CA -0.135 54.770 54.840 0.108 0.000 0.868 504 L CB -0.945 41.139 42.059 0.042 0.000 1.006 504 L HN 0.367 nan 8.230 nan 0.000 0.454 505 c N -0.519 118.208 118.600 0.212 0.000 2.605 505 c HA 0.440 5.040 4.570 0.051 0.000 0.404 505 c C 1.917 176.093 174.090 0.143 0.000 1.284 505 c CA -0.047 56.437 56.329 0.259 0.000 2.199 505 c CB 0.686 43.298 42.510 0.170 0.000 2.647 505 c HN 0.560 nan 8.230 nan 0.000 0.604 506 A N 2.005 124.829 122.820 0.007 0.000 2.014 506 A HA 0.565 4.915 4.320 0.051 0.000 0.210 506 A C 1.219 178.751 177.584 -0.086 0.000 1.188 506 A CA 1.079 53.064 52.037 -0.086 0.000 0.731 506 A CB -0.802 18.035 19.000 -0.271 0.000 0.858 506 A HN 2.099 nan 8.150 nan 0.000 0.464 507 G N 0.355 109.099 108.800 -0.095 0.000 2.660 507 G HA2 -0.018 3.972 3.960 0.051 0.000 0.215 507 G HA3 -0.018 3.972 3.960 0.051 0.000 0.215 507 G C -0.411 174.434 174.900 -0.092 0.000 1.345 507 G CA 0.066 45.126 45.100 -0.067 0.000 0.877 507 G HN 0.928 nan 8.290 nan 0.000 0.549 508 D N -0.745 119.617 120.400 -0.064 0.000 2.453 508 D HA 0.377 5.048 4.640 0.051 0.000 0.282 508 D C 1.173 177.442 176.300 -0.053 0.000 1.222 508 D CA 0.298 54.262 54.000 -0.059 0.000 1.079 508 D CB -0.080 40.695 40.800 -0.041 0.000 1.128 508 D HN 0.286 nan 8.370 nan 0.000 0.568 509 D N -0.878 119.500 120.400 -0.037 0.000 2.172 509 D HA -0.184 4.487 4.640 0.051 0.000 0.196 509 D C 1.165 177.452 176.300 -0.021 0.000 0.999 509 D CA 1.452 55.437 54.000 -0.025 0.000 0.856 509 D CB -0.098 40.694 40.800 -0.012 0.000 0.934 509 D HN 0.548 nan 8.370 nan 0.000 0.453 510 Q N -0.759 119.029 119.800 -0.020 0.000 2.189 510 Q HA 0.398 4.769 4.340 0.051 0.000 0.221 510 Q C 1.058 177.048 176.000 -0.017 0.000 0.848 510 Q CA 0.251 56.045 55.803 -0.015 0.000 1.007 510 Q CB 0.917 29.648 28.738 -0.011 0.000 1.116 510 Q HN 0.160 nan 8.270 nan 0.000 0.481 511 G N 1.071 109.856 108.800 -0.025 0.000 2.180 511 G HA2 -0.303 3.687 3.960 0.051 0.000 0.263 511 G HA3 -0.303 3.687 3.960 0.051 0.000 0.263 511 G C 0.082 174.971 174.900 -0.019 0.000 0.989 511 G CA 0.273 45.359 45.100 -0.024 0.000 0.692 511 G HN 0.337 nan 8.290 nan 0.000 0.526 512 L N -0.691 120.519 121.223 -0.021 0.000 2.454 512 L HA 0.493 4.863 4.340 0.051 0.000 0.256 512 L C 1.010 177.866 176.870 -0.023 0.000 1.136 512 L CA -0.219 54.610 54.840 -0.018 0.000 0.804 512 L CB 0.570 42.618 42.059 -0.017 0.000 1.181 512 L HN 0.092 nan 8.230 nan 0.000 0.469 513 D N 0.140 120.528 120.400 -0.021 0.000 2.945 513 D HA -0.183 4.487 4.640 0.051 0.000 0.225 513 D C 0.210 176.498 176.300 -0.020 0.000 1.158 513 D CA 0.921 54.907 54.000 -0.025 0.000 0.805 513 D CB -0.761 40.016 40.800 -0.037 0.000 1.098 513 D HN 0.474 nan 8.370 nan 0.000 0.426 514 K N -0.330 120.065 120.400 -0.009 0.000 2.511 514 K HA 0.104 4.455 4.320 0.051 0.000 0.280 514 K C 1.049 177.659 176.600 0.016 0.000 1.008 514 K CA 0.731 57.020 56.287 0.003 0.000 1.050 514 K CB 0.245 32.752 32.500 0.013 0.000 0.889 514 K HN 0.429 nan 8.250 nan 0.000 0.484 515 c N 2.332 120.953 118.600 0.035 0.000 4.784 515 c HA -0.195 4.405 4.570 0.051 0.000 0.261 515 c C 0.651 174.764 174.090 0.039 0.000 1.492 515 c CA 0.405 56.767 56.329 0.055 0.000 1.622 515 c CB -2.626 39.915 42.510 0.052 0.000 1.855 515 c HN 0.739 nan 8.230 nan 0.000 0.662 516 V N -0.227 119.689 119.914 0.003 0.000 2.788 516 V HA 0.332 4.482 4.120 0.051 0.000 0.307 516 V C -0.923 175.141 176.094 -0.049 0.000 1.069 516 V CA -0.008 62.272 62.300 -0.033 0.000 1.173 516 V CB 0.350 32.131 31.823 -0.070 0.000 0.925 516 V HN 0.456 nan 8.190 nan 0.000 0.492 517 P HA 0.242 nan 4.420 nan 0.000 0.218 517 P C -0.911 176.076 177.300 -0.522 0.000 1.793 517 P CA 0.087 63.153 63.100 -0.057 0.000 0.941 517 P CB -0.603 31.143 31.700 0.077 0.000 1.919 518 N N -1.966 116.183 118.700 -0.918 0.000 2.927 518 N HA 0.082 4.853 4.740 0.051 0.000 0.248 518 N C 0.569 175.533 175.510 -0.909 0.000 1.443 518 N CA -0.738 51.629 53.050 -1.138 0.000 0.870 518 N CB 0.057 38.270 38.487 -0.456 0.000 1.444 518 N HN -0.216 nan 8.380 nan 0.000 0.519 519 S N -0.681 114.736 115.700 -0.472 0.000 2.571 519 S HA -0.153 4.347 4.470 0.051 0.000 0.245 519 S C 0.898 175.481 174.600 -0.030 0.000 0.976 519 S CA 0.702 58.882 58.200 -0.033 0.000 0.954 519 S CB -0.527 62.727 63.200 0.090 0.000 0.756 519 S HN 0.571 nan 8.310 nan 0.000 0.535 520 K N 0.586 120.928 120.400 -0.097 0.000 2.217 520 K HA 0.027 4.378 4.320 0.051 0.000 0.202 520 K C 0.788 177.356 176.600 -0.054 0.000 1.051 520 K CA 0.817 57.067 56.287 -0.061 0.000 0.952 520 K CB -0.087 32.371 32.500 -0.070 0.000 0.736 520 K HN 0.502 nan 8.250 nan 0.000 0.453 521 E N 2.055 122.226 120.200 -0.048 0.000 2.324 521 E HA -0.050 4.331 4.350 0.051 0.000 0.271 521 E C 0.626 177.206 176.600 -0.032 0.000 1.028 521 E CA 0.289 56.676 56.400 -0.022 0.000 0.890 521 E CB 1.223 30.956 29.700 0.055 0.000 1.004 521 E HN -0.047 nan 8.360 nan 0.000 0.431 522 K N 3.453 123.737 120.400 -0.193 0.000 2.103 522 K HA -0.161 4.189 4.320 0.051 0.000 0.207 522 K C 0.088 176.502 176.600 -0.311 0.000 1.048 522 K CA 1.227 57.299 56.287 -0.358 0.000 0.930 522 K CB -0.045 32.044 32.500 -0.686 0.000 0.716 522 K HN 0.577 nan 8.250 nan 0.000 0.444 523 Y N -0.374 119.938 120.300 0.019 0.000 2.811 523 Y HA 0.158 4.740 4.550 0.054 0.000 0.330 523 Y C -0.649 175.300 175.900 0.081 0.000 1.081 523 Y CA -1.199 56.906 58.100 0.007 0.000 1.408 523 Y CB -0.638 37.816 38.460 -0.009 0.000 1.235 523 Y HN 0.024 nan 8.280 nan 0.000 0.529 524 Y N 0.644 121.009 120.300 0.109 0.000 2.310 524 Y HA 0.606 5.189 4.550 0.054 0.000 0.326 524 Y C 0.881 176.834 175.900 0.089 0.000 1.151 524 Y CA 0.184 58.339 58.100 0.091 0.000 1.195 524 Y CB 0.684 39.176 38.460 0.054 0.000 1.210 524 Y HN 0.463 nan 8.280 nan 0.000 0.483 525 G N 3.715 111.948 108.800 -0.944 0.000 2.698 525 G HA2 -0.363 3.628 3.960 0.051 0.000 0.233 525 G HA3 -0.363 3.628 3.960 0.051 0.000 0.233 525 G C -0.104 174.650 174.900 -0.243 0.000 1.352 525 G CA 0.254 44.911 45.100 -0.738 0.000 0.879 525 G HN 0.754 nan 8.290 nan 0.000 0.567 526 Y N 0.395 120.661 120.300 -0.057 0.000 2.097 526 Y HA -0.108 4.472 4.550 0.050 0.000 0.282 526 Y C 3.486 179.438 175.900 0.087 0.000 1.152 526 Y CA 2.678 60.786 58.100 0.013 0.000 1.136 526 Y CB -1.162 37.287 38.460 -0.019 0.000 0.975 526 Y HN 0.578 nan 8.280 nan 0.000 0.498 527 T N -0.707 114.019 114.554 0.287 0.000 2.821 527 T HA -0.112 4.269 4.350 0.051 0.000 0.267 527 T C 2.257 177.084 174.700 0.213 0.000 1.046 527 T CA 1.244 63.539 62.100 0.325 0.000 1.139 527 T CB -0.949 68.129 68.868 0.350 0.000 0.871 527 T HN 0.561 nan 8.240 nan 0.000 0.454 528 G N 1.382 110.268 108.800 0.142 0.000 2.433 528 G HA2 -0.038 3.952 3.960 0.051 0.000 0.216 528 G HA3 -0.038 3.952 3.960 0.051 0.000 0.216 528 G C 1.877 176.848 174.900 0.119 0.000 1.186 528 G CA 0.818 45.994 45.100 0.126 0.000 0.779 528 G HN 0.568 nan 8.290 nan 0.000 0.543 529 A N 0.165 123.044 122.820 0.098 0.000 1.940 529 A HA 0.022 4.372 4.320 0.051 0.000 0.219 529 A C 2.195 179.792 177.584 0.023 0.000 1.176 529 A CA 1.669 53.735 52.037 0.048 0.000 0.631 529 A CB -0.546 18.505 19.000 0.085 0.000 0.814 529 A HN 0.401 nan 8.150 nan 0.000 0.446 530 F N 0.318 120.245 119.950 -0.037 0.000 2.259 530 F HA -0.041 4.510 4.527 0.041 0.000 0.298 530 F C 2.280 178.027 175.800 -0.088 0.000 1.088 530 F CA 1.553 59.532 58.000 -0.035 0.000 1.358 530 F CB -0.203 38.834 39.000 0.062 0.000 1.040 530 F HN 0.218 nan 8.300 nan 0.000 0.505 531 R N -0.551 119.754 120.500 -0.325 0.000 2.092 531 R HA -0.187 4.184 4.340 0.051 0.000 0.231 531 R C 2.596 178.613 176.300 -0.473 0.000 1.119 531 R CA 1.497 57.126 56.100 -0.786 0.000 0.970 531 R CB -1.171 28.401 30.300 -1.214 0.000 0.864 531 R HN 0.508 nan 8.270 nan 0.000 0.440 532 c N 0.676 118.975 118.600 -0.500 0.000 2.401 532 c HA -0.128 4.473 4.570 0.051 0.000 0.276 532 c C 2.508 176.313 174.090 -0.476 0.000 1.233 532 c CA 1.092 56.930 56.329 -0.818 0.000 1.753 532 c CB -1.045 40.997 42.510 -0.780 0.000 2.029 532 c HN 0.658 nan 8.230 nan 0.000 0.478 533 L N 1.800 122.808 121.223 -0.358 0.000 2.068 533 L HA 0.231 4.601 4.340 0.051 0.000 0.204 533 L C 2.720 179.477 176.870 -0.189 0.000 1.076 533 L CA 2.340 57.030 54.840 -0.250 0.000 0.753 533 L CB -1.023 40.913 42.059 -0.205 0.000 0.910 533 L HN 0.298 nan 8.230 nan 0.000 0.439 534 A N -0.453 122.207 122.820 -0.267 0.000 1.958 534 A HA -0.261 4.089 4.320 0.051 0.000 0.221 534 A C 2.032 179.611 177.584 -0.009 0.000 1.178 534 A CA 2.181 54.176 52.037 -0.070 0.000 0.642 534 A CB -0.711 18.292 19.000 0.004 0.000 0.816 534 A HN 0.690 nan 8.150 nan 0.000 0.453 535 E N -0.641 119.517 120.200 -0.071 0.000 2.465 535 E HA 0.052 4.432 4.350 0.051 0.000 0.191 535 E C -0.624 175.941 176.600 -0.059 0.000 1.053 535 E CA 0.201 56.584 56.400 -0.028 0.000 0.869 535 E CB 0.058 29.753 29.700 -0.009 0.000 0.977 535 E HN 0.487 nan 8.360 nan 0.000 0.483 536 D N 0.151 120.493 120.400 -0.096 0.000 2.835 536 D HA -0.150 4.520 4.640 0.051 0.000 0.230 536 D C 0.832 177.072 176.300 -0.101 0.000 1.130 536 D CA 0.268 54.212 54.000 -0.092 0.000 0.738 536 D CB -1.243 39.520 40.800 -0.062 0.000 1.090 536 D HN 0.134 nan 8.370 nan 0.000 0.433 537 V N -0.518 119.301 119.914 -0.160 0.000 2.379 537 V HA 0.082 4.233 4.120 0.051 0.000 0.243 537 V C 1.788 177.792 176.094 -0.150 0.000 1.035 537 V CA 1.950 64.155 62.300 -0.158 0.000 1.035 537 V CB 0.265 31.918 31.823 -0.283 0.000 0.673 537 V HN 0.366 nan 8.190 nan 0.000 0.457 538 G N -1.245 107.434 108.800 -0.201 0.000 2.509 538 G HA2 0.354 4.344 3.960 0.051 0.000 0.328 538 G HA3 0.354 4.344 3.960 0.051 0.000 0.328 538 G C -0.205 174.605 174.900 -0.150 0.000 1.194 538 G CA -0.177 44.819 45.100 -0.174 0.000 0.967 538 G HN 0.174 nan 8.290 nan 0.000 0.488 539 D N -1.260 119.062 120.400 -0.130 0.000 2.327 539 D HA 0.048 4.718 4.640 0.051 0.000 0.205 539 D C 0.560 176.785 176.300 -0.127 0.000 0.989 539 D CA 0.708 54.650 54.000 -0.096 0.000 0.873 539 D CB 1.235 42.007 40.800 -0.046 0.000 0.955 539 D HN 0.123 nan 8.370 nan 0.000 0.515 540 V N -0.258 119.518 119.914 -0.230 0.000 3.049 540 V HA 0.709 4.860 4.120 0.051 0.000 0.309 540 V C -1.818 173.961 176.094 -0.526 0.000 1.148 540 V CA -0.779 61.316 62.300 -0.343 0.000 0.990 540 V CB 2.205 33.788 31.823 -0.401 0.000 1.039 540 V HN 0.035 nan 8.190 nan 0.000 0.430 541 A N 4.721 127.231 122.820 -0.517 0.000 2.374 541 A HA 0.867 5.217 4.320 0.051 0.000 0.305 541 A C -1.484 175.823 177.584 -0.461 0.000 1.053 541 A CA -0.359 51.419 52.037 -0.430 0.000 0.726 541 A CB 1.175 20.099 19.000 -0.126 0.000 1.229 541 A HN 0.743 nan 8.150 nan 0.000 0.431 542 F N 2.979 122.905 119.950 -0.039 0.000 2.291 542 F HA 0.473 5.027 4.527 0.046 0.000 0.368 542 F C 0.755 176.637 175.800 0.137 0.000 1.085 542 F CA -0.331 57.702 58.000 0.054 0.000 1.165 542 F CB 1.085 40.097 39.000 0.019 0.000 1.429 542 F HN 0.538 nan 8.300 nan 0.000 0.503 543 V N -0.147 119.949 119.914 0.302 0.000 3.998 543 V HA 0.693 4.844 4.120 0.051 0.000 0.297 543 V C -0.589 175.670 176.094 0.275 0.000 1.378 543 V CA -1.168 61.334 62.300 0.337 0.000 0.949 543 V CB 1.710 33.683 31.823 0.250 0.000 1.258 543 V HN 0.418 nan 8.190 nan 0.000 0.471 544 K N -0.507 119.955 120.400 0.104 0.000 2.352 544 K HA 0.509 4.859 4.320 0.051 0.000 0.240 544 K C 0.564 177.138 176.600 -0.044 0.000 1.017 544 K CA -0.388 55.916 56.287 0.028 0.000 0.851 544 K CB 1.421 33.827 32.500 -0.157 0.000 1.261 544 K HN 0.478 nan 8.250 nan 0.000 0.451 545 N N 1.045 119.747 118.700 0.003 0.000 2.104 545 N HA -0.203 4.567 4.740 0.051 0.000 0.190 545 N C 0.558 176.090 175.510 0.037 0.000 1.024 545 N CA 2.299 55.374 53.050 0.042 0.000 0.853 545 N CB -0.431 38.083 38.487 0.046 0.000 1.008 545 N HN 0.700 nan 8.380 nan 0.000 0.424 546 D N -1.270 119.071 120.400 -0.098 0.000 2.182 546 D HA -0.094 4.576 4.640 0.051 0.000 0.201 546 D C 1.642 177.866 176.300 -0.126 0.000 0.986 546 D CA 1.431 55.360 54.000 -0.119 0.000 0.847 546 D CB -0.449 40.216 40.800 -0.224 0.000 0.942 546 D HN 0.309 nan 8.370 nan 0.000 0.467 547 T N -0.000 114.406 114.554 -0.247 0.000 2.746 547 T HA -0.130 4.250 4.350 0.051 0.000 0.267 547 T C 2.183 176.534 174.700 -0.582 0.000 1.039 547 T CA 0.787 62.677 62.100 -0.351 0.000 1.142 547 T CB -0.390 68.281 68.868 -0.328 0.000 0.866 547 T HN 0.019 nan 8.240 nan 0.000 0.444 548 V N -0.172 119.405 119.914 -0.562 0.000 2.295 548 V HA -0.173 3.978 4.120 0.051 0.000 0.246 548 V C 2.151 177.960 176.094 -0.475 0.000 1.049 548 V CA 1.477 63.323 62.300 -0.757 0.000 1.024 548 V CB -0.769 30.783 31.823 -0.452 0.000 0.648 548 V HN 0.571 nan 8.190 nan 0.000 0.447 549 W N 0.413 121.541 121.300 -0.287 0.000 2.358 549 W HA -0.096 4.586 4.660 0.037 0.000 0.303 549 W C 2.525 178.943 176.519 -0.169 0.000 1.208 549 W CA 1.352 58.591 57.345 -0.177 0.000 1.274 549 W CB -0.458 28.921 29.460 -0.136 0.000 1.138 549 W HN 0.225 nan 8.180 nan 0.000 0.515 550 E N -0.458 119.756 120.200 0.023 0.000 2.268 550 E HA -0.123 4.258 4.350 0.051 0.000 0.195 550 E C 1.076 177.631 176.600 -0.075 0.000 0.995 550 E CA 0.766 57.148 56.400 -0.029 0.000 0.836 550 E CB -0.213 29.453 29.700 -0.057 0.000 0.763 550 E HN 0.295 nan 8.360 nan 0.000 0.491 551 N N 0.523 119.135 118.700 -0.147 0.000 2.235 551 N HA 0.026 4.796 4.740 0.051 0.000 0.231 551 N C -0.480 174.997 175.510 -0.056 0.000 1.177 551 N CA 0.285 53.268 53.050 -0.111 0.000 0.874 551 N CB 1.299 39.782 38.487 -0.006 0.000 1.097 551 N HN 0.066 nan 8.380 nan 0.000 0.518 552 T N -2.505 112.005 114.554 -0.074 0.000 2.906 552 T HA 0.393 4.774 4.350 0.051 0.000 0.295 552 T C -0.010 174.663 174.700 -0.044 0.000 1.075 552 T CA -0.562 61.523 62.100 -0.025 0.000 1.005 552 T CB 1.928 70.777 68.868 -0.032 0.000 1.136 552 T HN -0.044 nan 8.240 nan 0.000 0.498 553 N N 0.156 118.842 118.700 -0.022 0.000 2.758 553 N HA -0.100 4.670 4.740 0.051 0.000 0.248 553 N C 0.969 176.466 175.510 -0.022 0.000 1.076 553 N CA 1.757 54.793 53.050 -0.024 0.000 0.696 553 N CB -1.568 36.899 38.487 -0.034 0.000 0.979 553 N HN 1.792 nan 8.380 nan 0.000 0.550 554 G N -1.159 107.621 108.800 -0.033 0.000 2.179 554 G HA2 -0.372 3.619 3.960 0.051 0.000 0.257 554 G HA3 -0.372 3.619 3.960 0.051 0.000 0.257 554 G C 0.835 175.711 174.900 -0.040 0.000 1.010 554 G CA 0.660 45.737 45.100 -0.039 0.000 0.736 554 G HN 0.503 nan 8.290 nan 0.000 0.513 555 E N -0.096 120.078 120.200 -0.043 0.000 2.122 555 E HA -0.006 4.375 4.350 0.051 0.000 0.190 555 E C 2.456 179.023 176.600 -0.055 0.000 0.977 555 E CA 1.087 57.467 56.400 -0.034 0.000 0.820 555 E CB -0.171 29.519 29.700 -0.017 0.000 0.770 555 E HN 0.487 nan 8.360 nan 0.000 0.462 556 S N 0.041 115.682 115.700 -0.097 0.000 2.406 556 S HA -0.095 4.405 4.470 0.051 0.000 0.224 556 S C 1.260 175.789 174.600 -0.118 0.000 1.030 556 S CA 1.941 60.066 58.200 -0.125 0.000 0.958 556 S CB -0.194 62.862 63.200 -0.240 0.000 0.811 556 S HN 0.399 nan 8.310 nan 0.000 0.489 557 T N -1.329 113.149 114.554 -0.127 0.000 6.387 557 T HA -0.221 4.159 4.350 0.051 0.000 0.290 557 T C 0.006 174.643 174.700 -0.105 0.000 1.901 557 T CA 0.896 62.939 62.100 -0.094 0.000 3.035 557 T CB -2.732 66.105 68.868 -0.051 0.000 1.917 557 T HN 1.015 nan 8.240 nan 0.000 1.121 558 A N 1.260 123.965 122.820 -0.191 0.000 2.331 558 A HA 0.634 4.984 4.320 0.051 0.000 0.283 558 A C 1.259 178.721 177.584 -0.203 0.000 1.142 558 A CA 0.169 52.099 52.037 -0.178 0.000 0.812 558 A CB 0.415 19.264 19.000 -0.251 0.000 1.074 558 A HN 0.673 nan 8.150 nan 0.000 0.497 559 D N 1.530 121.913 120.400 -0.028 0.000 2.200 559 D HA -0.311 4.359 4.640 0.051 0.000 0.192 559 D C 1.353 177.692 176.300 0.065 0.000 1.008 559 D CA 2.194 56.216 54.000 0.036 0.000 0.872 559 D CB -0.355 40.511 40.800 0.110 0.000 0.923 559 D HN 0.841 nan 8.370 nan 0.000 0.447 560 W N 0.163 121.498 121.300 0.059 0.000 2.770 560 W HA 0.451 5.138 4.660 0.045 0.000 0.256 560 W C 1.411 177.975 176.519 0.075 0.000 1.291 560 W CA 0.389 57.772 57.345 0.064 0.000 1.396 560 W CB -0.303 29.203 29.460 0.076 0.000 1.114 560 W HN 0.148 nan 8.180 nan 0.000 0.637 561 A N 0.980 123.321 122.820 -0.798 0.000 2.252 561 A HA 0.085 4.436 4.320 0.051 0.000 0.213 561 A C 2.025 179.431 177.584 -0.297 0.000 1.188 561 A CA 0.022 51.619 52.037 -0.733 0.000 0.863 561 A CB -0.250 18.024 19.000 -1.210 0.000 0.893 561 A HN 0.080 nan 8.150 nan 0.000 0.495 562 K N 0.731 121.004 120.400 -0.213 0.000 2.049 562 K HA -0.207 4.144 4.320 0.051 0.000 0.219 562 K C 0.419 176.983 176.600 -0.059 0.000 1.056 562 K CA 1.824 58.047 56.287 -0.106 0.000 0.946 562 K CB -0.216 32.249 32.500 -0.058 0.000 0.723 562 K HN 0.434 nan 8.250 nan 0.000 0.453 563 N N 0.693 119.375 118.700 -0.029 0.000 2.251 563 N HA 0.097 4.867 4.740 0.051 0.000 0.217 563 N C -0.280 175.243 175.510 0.023 0.000 1.124 563 N CA 0.102 53.150 53.050 -0.003 0.000 0.843 563 N CB 0.371 38.861 38.487 0.004 0.000 1.024 563 N HN 0.114 nan 8.380 nan 0.000 0.501 564 L N 1.182 122.433 121.223 0.046 0.000 2.367 564 L HA 0.217 4.587 4.340 0.051 0.000 0.275 564 L C 0.671 177.621 176.870 0.134 0.000 1.129 564 L CA 0.219 55.148 54.840 0.148 0.000 0.839 564 L CB 0.753 42.973 42.059 0.268 0.000 1.133 564 L HN -0.253 nan 8.230 nan 0.000 0.453 565 K N 3.126 123.606 120.400 0.134 0.000 2.221 565 K HA 0.347 4.698 4.320 0.051 0.000 0.258 565 K C 0.634 177.332 176.600 0.163 0.000 0.944 565 K CA -0.767 55.567 56.287 0.078 0.000 0.823 565 K CB 2.043 34.546 32.500 0.005 0.000 1.113 565 K HN 0.516 nan 8.250 nan 0.000 0.431 566 R N 1.472 122.013 120.500 0.067 0.000 2.127 566 R HA -0.175 4.195 4.340 0.051 0.000 0.238 566 R C 0.999 177.344 176.300 0.074 0.000 1.134 566 R CA 1.463 57.590 56.100 0.045 0.000 0.975 566 R CB 0.005 30.139 30.300 -0.276 0.000 0.865 566 R HN 0.561 nan 8.270 nan 0.000 0.447 567 E N 0.722 120.922 120.200 0.001 0.000 2.265 567 E HA -0.139 4.242 4.350 0.051 0.000 0.196 567 E C 0.915 177.483 176.600 -0.052 0.000 0.996 567 E CA 0.968 57.356 56.400 -0.021 0.000 0.832 567 E CB -0.073 29.608 29.700 -0.033 0.000 0.756 567 E HN 0.270 nan 8.360 nan 0.000 0.491 568 D N -0.877 119.455 120.400 -0.113 0.000 2.340 568 D HA 0.045 4.715 4.640 0.051 0.000 0.220 568 D C -0.406 175.567 176.300 -0.546 0.000 1.039 568 D CA 0.340 54.142 54.000 -0.329 0.000 0.866 568 D CB 0.146 40.677 40.800 -0.448 0.000 0.913 568 D HN 0.088 nan 8.370 nan 0.000 0.523 569 F N 0.171 120.115 119.950 -0.010 0.000 2.579 569 F HA 0.502 5.049 4.527 0.034 0.000 0.324 569 F C 0.734 176.538 175.800 0.007 0.000 1.058 569 F CA -0.902 57.105 58.000 0.012 0.000 0.944 569 F CB 1.698 40.734 39.000 0.061 0.000 1.245 569 F HN -0.515 nan 8.300 nan 0.000 0.477 570 R N 1.600 122.238 120.500 0.229 0.000 2.740 570 R HA 0.599 4.969 4.340 0.051 0.000 0.273 570 R C -1.568 174.819 176.300 0.145 0.000 0.998 570 R CA -0.936 55.248 56.100 0.141 0.000 0.900 570 R CB 2.480 32.833 30.300 0.088 0.000 1.223 570 R HN 0.607 nan 8.270 nan 0.000 0.466 571 L N 2.865 124.160 121.223 0.120 0.000 2.325 571 L HA 0.534 4.904 4.340 0.051 0.000 0.279 571 L C 0.036 176.978 176.870 0.120 0.000 1.054 571 L CA -0.814 54.099 54.840 0.122 0.000 0.804 571 L CB 1.005 43.131 42.059 0.112 0.000 1.200 571 L HN 0.272 nan 8.230 nan 0.000 0.436 572 L N 2.563 123.877 121.223 0.153 0.000 2.257 572 L HA 0.375 4.745 4.340 0.051 0.000 0.290 572 L C -0.296 176.656 176.870 0.137 0.000 1.044 572 L CA -0.486 54.468 54.840 0.191 0.000 0.810 572 L CB 1.183 43.434 42.059 0.319 0.000 1.193 572 L HN 0.726 nan 8.230 nan 0.000 0.425 573 c N 2.741 121.382 118.600 0.069 0.000 2.347 573 c HA 0.269 4.870 4.570 0.051 0.000 0.366 573 c C 1.974 175.990 174.090 -0.124 0.000 1.241 573 c CA -0.780 55.522 56.329 -0.046 0.000 2.360 573 c CB 1.004 43.483 42.510 -0.052 0.000 2.290 573 c HN 0.803 nan 8.230 nan 0.000 0.587 574 L N 1.136 122.187 121.223 -0.287 0.000 2.313 574 L HA -0.051 4.319 4.340 0.051 0.000 0.214 574 L C 1.709 178.458 176.870 -0.202 0.000 1.119 574 L CA 1.168 55.731 54.840 -0.461 0.000 0.809 574 L CB -0.430 41.330 42.059 -0.499 0.000 0.933 574 L HN 0.813 nan 8.230 nan 0.000 0.449 575 D N -0.396 119.942 120.400 -0.102 0.000 2.323 575 D HA 0.034 4.705 4.640 0.051 0.000 0.239 575 D C 1.344 177.662 176.300 0.031 0.000 1.129 575 D CA 0.564 54.545 54.000 -0.031 0.000 0.865 575 D CB -0.183 40.595 40.800 -0.037 0.000 0.913 575 D HN 0.189 nan 8.370 nan 0.000 0.517 576 G N -0.868 107.982 108.800 0.082 0.000 2.153 576 G HA2 -0.271 3.719 3.960 0.051 0.000 0.252 576 G HA3 -0.271 3.719 3.960 0.051 0.000 0.252 576 G C 0.371 175.330 174.900 0.098 0.000 0.994 576 G CA 0.555 45.737 45.100 0.136 0.000 0.698 576 G HN 0.510 nan 8.290 nan 0.000 0.521 577 T N -0.327 114.268 114.554 0.068 0.000 2.936 577 T HA 0.721 5.102 4.350 0.051 0.000 0.282 577 T C 0.423 175.163 174.700 0.067 0.000 1.003 577 T CA -0.396 61.736 62.100 0.053 0.000 1.005 577 T CB 1.097 69.980 68.868 0.026 0.000 1.097 577 T HN 0.376 nan 8.240 nan 0.000 0.532 578 R N 1.087 121.622 120.500 0.057 0.000 2.561 578 R HA 0.591 4.962 4.340 0.051 0.000 0.297 578 R C -0.708 175.622 176.300 0.051 0.000 0.969 578 R CA -0.758 55.380 56.100 0.064 0.000 0.879 578 R CB 1.805 32.143 30.300 0.063 0.000 1.178 578 R HN 0.445 nan 8.270 nan 0.000 0.445 579 K N 2.306 122.740 120.400 0.057 0.000 2.444 579 K HA 0.489 4.840 4.320 0.051 0.000 0.252 579 K C -2.689 173.949 176.600 0.064 0.000 0.993 579 K CA -2.219 54.099 56.287 0.052 0.000 0.847 579 K CB 2.260 34.787 32.500 0.046 0.000 1.340 579 K HN 0.231 nan 8.250 nan 0.000 0.446 580 P HA -0.075 nan 4.420 nan 0.000 0.270 580 P C 0.768 178.117 177.300 0.082 0.000 1.223 580 P CA -0.362 62.773 63.100 0.059 0.000 0.785 580 P CB 0.480 32.210 31.700 0.049 0.000 0.923 581 V N -0.931 119.021 119.914 0.064 0.000 3.241 581 V HA -0.130 4.021 4.120 0.051 0.000 0.269 581 V C 1.354 177.592 176.094 0.240 0.000 1.151 581 V CA 2.096 64.451 62.300 0.093 0.000 1.158 581 V CB -2.067 29.713 31.823 -0.071 0.000 0.764 581 V HN 0.636 nan 8.190 nan 0.000 0.508 582 T N -2.544 112.137 114.554 0.212 0.000 3.088 582 T HA 0.101 4.481 4.350 0.051 0.000 0.259 582 T C 1.018 175.842 174.700 0.205 0.000 1.122 582 T CA 0.897 63.187 62.100 0.317 0.000 1.095 582 T CB -0.193 68.812 68.868 0.229 0.000 0.930 582 T HN 0.493 nan 8.240 nan 0.000 0.508 583 E N 0.534 120.824 120.200 0.150 0.000 2.542 583 E HA 0.637 5.017 4.350 0.051 0.000 0.224 583 E C 1.400 178.064 176.600 0.106 0.000 1.110 583 E CA -0.138 56.323 56.400 0.102 0.000 1.350 583 E CB -0.134 29.607 29.700 0.068 0.000 1.302 583 E HN 0.495 nan 8.360 nan 0.000 0.435 584 A N 0.132 123.036 122.820 0.141 0.000 1.969 584 A HA -0.211 4.140 4.320 0.051 0.000 0.218 584 A C 2.020 179.728 177.584 0.207 0.000 1.169 584 A CA 1.130 53.262 52.037 0.158 0.000 0.635 584 A CB -0.111 18.983 19.000 0.157 0.000 0.810 584 A HN 0.284 nan 8.150 nan 0.000 0.445 585 Q N 0.617 120.506 119.800 0.148 0.000 2.291 585 Q HA -0.097 4.273 4.340 0.051 0.000 0.206 585 Q C 1.625 177.716 176.000 0.151 0.000 0.976 585 Q CA 1.756 57.666 55.803 0.177 0.000 0.875 585 Q CB -0.236 28.544 28.738 0.070 0.000 0.927 585 Q HN 0.718 nan 8.270 nan 0.000 0.450 586 S N -2.933 112.790 115.700 0.039 0.000 2.663 586 S HA 0.263 4.764 4.470 0.051 0.000 0.243 586 S C 0.017 174.535 174.600 -0.137 0.000 1.009 586 S CA -0.278 57.880 58.200 -0.070 0.000 0.988 586 S CB 0.201 63.383 63.200 -0.029 0.000 0.896 586 S HN 0.267 nan 8.310 nan 0.000 0.502 587 c N 3.722 122.238 118.600 -0.140 0.000 3.319 587 c HA 0.466 5.067 4.570 0.051 0.000 0.258 587 c C -0.708 173.348 174.090 -0.056 0.000 1.068 587 c CA -0.365 55.892 56.329 -0.120 0.000 1.193 587 c CB -1.017 41.484 42.510 -0.015 0.000 1.770 587 c HN 0.784 nan 8.230 nan 0.000 0.604 588 H N 1.129 120.181 119.070 -0.031 0.000 2.928 588 H HA 0.473 5.066 4.556 0.061 0.000 0.371 588 H C -0.072 175.208 175.328 -0.081 0.000 1.186 588 H CA -0.889 55.141 56.048 -0.030 0.000 1.134 588 H CB 1.032 30.777 29.762 -0.027 0.000 1.824 588 H HN 0.299 nan 8.280 nan 0.000 0.554 589 L N 0.282 121.566 121.223 0.102 0.000 2.270 589 L HA 0.367 4.737 4.340 0.051 0.000 0.210 589 L C 0.904 177.790 176.870 0.026 0.000 1.104 589 L CA 1.028 55.852 54.840 -0.028 0.000 0.804 589 L CB -0.013 42.032 42.059 -0.022 0.000 0.937 589 L HN 0.801 nan 8.230 nan 0.000 0.450 590 A N -0.824 122.054 122.820 0.097 0.000 2.522 590 A HA 0.485 4.835 4.320 0.051 0.000 0.291 590 A C -1.721 175.748 177.584 -0.192 0.000 1.039 590 A CA -0.400 51.627 52.037 -0.015 0.000 0.643 590 A CB 1.113 20.054 19.000 -0.099 0.000 1.310 590 A HN -0.244 nan 8.150 nan 0.000 0.436 591 V N 0.648 120.396 119.914 -0.277 0.000 2.417 591 V HA 0.803 4.953 4.120 0.051 0.000 0.291 591 V C 0.246 176.074 176.094 -0.443 0.000 1.024 591 V CA 0.322 62.389 62.300 -0.387 0.000 0.861 591 V CB 0.846 32.459 31.823 -0.351 0.000 0.985 591 V HN 2.203 nan 8.190 nan 0.000 0.436 592 A N 8.585 131.019 122.820 -0.643 0.000 2.306 592 A HA 0.959 5.309 4.320 0.051 0.000 0.330 592 A C -2.731 174.451 177.584 -0.670 0.000 1.146 592 A CA -1.962 49.601 52.037 -0.790 0.000 0.827 592 A CB 1.350 19.706 19.000 -1.073 0.000 1.178 592 A HN 0.748 nan 8.150 nan 0.000 0.490 593 P HA 0.099 nan 4.420 nan 0.000 0.276 593 P C -0.672 176.682 177.300 0.089 0.000 1.243 593 P CA -0.405 62.561 63.100 -0.222 0.000 0.768 593 P CB 0.456 32.021 31.700 -0.226 0.000 0.856 594 N N 1.897 120.715 118.700 0.197 0.000 2.283 594 N HA -0.068 4.702 4.740 0.051 0.000 0.236 594 N C 0.521 176.403 175.510 0.619 0.000 1.252 594 N CA 0.483 53.795 53.050 0.438 0.000 0.856 594 N CB -0.295 38.379 38.487 0.311 0.000 1.099 594 N HN 0.484 nan 8.380 nan 0.000 0.444 595 H N -0.302 119.018 119.070 0.418 0.000 2.897 595 H HA 0.322 4.908 4.556 0.051 0.000 0.347 595 H C -0.049 175.465 175.328 0.309 0.000 1.068 595 H CA -0.349 55.913 56.048 0.356 0.000 1.426 595 H CB 0.606 30.543 29.762 0.292 0.000 1.410 595 H HN 0.546 nan 8.280 nan 0.000 0.597 596 A N 2.908 125.935 122.820 0.344 0.000 2.454 596 A HA 0.446 4.796 4.320 0.051 0.000 0.302 596 A C -0.755 176.929 177.584 0.167 0.000 1.079 596 A CA -0.719 51.426 52.037 0.180 0.000 0.731 596 A CB 1.362 20.276 19.000 -0.143 0.000 1.299 596 A HN 0.463 nan 8.150 nan 0.000 0.413 597 V N 1.908 121.938 119.914 0.193 0.000 2.488 597 V HA 0.448 4.598 4.120 0.051 0.000 0.277 597 V C 0.364 176.488 176.094 0.049 0.000 1.046 597 V CA -0.006 62.408 62.300 0.191 0.000 0.986 597 V CB 0.717 32.761 31.823 0.368 0.000 0.989 597 V HN 0.966 nan 8.190 nan 0.000 0.475 598 V N 2.556 122.453 119.914 -0.028 0.000 3.019 598 V HA 1.081 5.231 4.120 0.051 0.000 0.317 598 V C -0.212 175.826 176.094 -0.094 0.000 1.094 598 V CA -0.299 61.970 62.300 -0.052 0.000 1.000 598 V CB 1.971 33.764 31.823 -0.050 0.000 1.060 598 V HN 1.029 nan 8.190 nan 0.000 0.443 599 S N 1.174 116.831 115.700 -0.071 0.000 2.636 599 S HA 0.571 5.072 4.470 0.051 0.000 0.266 599 S C -0.850 173.712 174.600 -0.064 0.000 1.147 599 S CA -1.164 56.987 58.200 -0.081 0.000 0.815 599 S CB 1.478 64.646 63.200 -0.054 0.000 1.119 599 S HN 0.963 nan 8.310 nan 0.000 0.470 600 R N 1.236 121.695 120.500 -0.069 0.000 2.537 600 R HA 0.279 4.649 4.340 0.051 0.000 0.280 600 R C 1.695 177.969 176.300 -0.042 0.000 1.058 600 R CA 0.554 56.617 56.100 -0.061 0.000 1.057 600 R CB 0.544 30.801 30.300 -0.072 0.000 0.973 600 R HN 0.867 nan 8.270 nan 0.000 0.438 601 S N 1.711 117.393 115.700 -0.030 0.000 2.423 601 S HA -0.208 4.292 4.470 0.051 0.000 0.238 601 S C 1.102 175.691 174.600 -0.019 0.000 1.028 601 S CA 1.654 59.847 58.200 -0.013 0.000 1.000 601 S CB -0.196 63.003 63.200 -0.002 0.000 0.797 601 S HN 0.814 nan 8.310 nan 0.000 0.487 602 D N 0.135 120.511 120.400 -0.040 0.000 2.319 602 D HA 0.021 4.691 4.640 0.051 0.000 0.230 602 D C 1.296 177.539 176.300 -0.096 0.000 1.094 602 D CA -0.012 53.954 54.000 -0.058 0.000 0.856 602 D CB -0.027 40.734 40.800 -0.066 0.000 0.915 602 D HN 0.279 nan 8.370 nan 0.000 0.517 603 R N -0.527 119.932 120.500 -0.069 0.000 2.556 603 R HA 0.312 4.683 4.340 0.051 0.000 0.276 603 R C 1.828 178.142 176.300 0.023 0.000 0.931 603 R CA 0.568 56.630 56.100 -0.063 0.000 1.061 603 R CB 0.007 30.264 30.300 -0.072 0.000 1.432 603 R HN 0.154 nan 8.270 nan 0.000 0.547 604 A N 1.579 124.410 122.820 0.018 0.000 1.917 604 A HA -0.179 4.172 4.320 0.051 0.000 0.219 604 A C 2.250 179.875 177.584 0.068 0.000 1.182 604 A CA 2.258 54.319 52.037 0.041 0.000 0.633 604 A CB -0.475 18.544 19.000 0.031 0.000 0.819 604 A HN 0.278 nan 8.150 nan 0.000 0.448 605 A N -1.371 121.492 122.820 0.072 0.000 1.877 605 A HA -0.228 4.123 4.320 0.051 0.000 0.216 605 A C 2.172 179.829 177.584 0.123 0.000 1.186 605 A CA 1.797 53.888 52.037 0.090 0.000 0.620 605 A CB -0.982 18.072 19.000 0.089 0.000 0.822 605 A HN 0.799 nan 8.150 nan 0.000 0.443 606 H N -0.293 118.801 119.070 0.040 0.000 2.357 606 H HA -0.072 4.515 4.556 0.051 0.000 0.301 606 H C 1.988 177.369 175.328 0.088 0.000 1.082 606 H CA 1.944 58.033 56.048 0.067 0.000 1.342 606 H CB -0.030 29.746 29.762 0.023 0.000 1.389 606 H HN 0.216 nan 8.280 nan 0.000 0.511 607 V N 1.332 121.275 119.914 0.048 0.000 2.343 607 V HA -0.212 3.938 4.120 0.051 0.000 0.247 607 V C 2.584 178.728 176.094 0.083 0.000 1.051 607 V CA 2.144 64.474 62.300 0.049 0.000 1.036 607 V CB -0.543 31.348 31.823 0.114 0.000 0.654 607 V HN 0.468 nan 8.190 nan 0.000 0.451 608 E N -0.008 120.244 120.200 0.087 0.000 2.051 608 E HA -0.311 4.069 4.350 0.051 0.000 0.192 608 E C 2.308 178.961 176.600 0.090 0.000 0.991 608 E CA 1.686 58.149 56.400 0.105 0.000 0.799 608 E CB -0.183 29.570 29.700 0.090 0.000 0.748 608 E HN 0.713 nan 8.360 nan 0.000 0.449 609 Q N 0.366 120.197 119.800 0.050 0.000 2.061 609 Q HA -0.179 4.191 4.340 0.051 0.000 0.204 609 Q C 2.200 178.237 176.000 0.062 0.000 0.984 609 Q CA 2.171 58.001 55.803 0.044 0.000 0.846 609 Q CB -0.049 28.702 28.738 0.022 0.000 0.902 609 Q HN 0.270 nan 8.270 nan 0.000 0.421 610 V N 0.910 120.833 119.914 0.014 0.000 2.295 610 V HA -0.261 3.889 4.120 0.051 0.000 0.246 610 V C 2.412 178.621 176.094 0.192 0.000 1.049 610 V CA 1.368 63.717 62.300 0.082 0.000 1.024 610 V CB -0.583 31.229 31.823 -0.018 0.000 0.648 610 V HN 0.323 nan 8.190 nan 0.000 0.447 611 L N -0.722 120.626 121.223 0.208 0.000 2.083 611 L HA -0.140 4.230 4.340 0.051 0.000 0.209 611 L C 2.225 179.210 176.870 0.191 0.000 1.083 611 L CA 1.743 56.738 54.840 0.259 0.000 0.752 611 L CB -0.814 41.431 42.059 0.310 0.000 0.899 611 L HN 0.244 nan 8.230 nan 0.000 0.433 612 L N -1.757 119.564 121.223 0.164 0.000 2.083 612 L HA -0.246 4.124 4.340 0.051 0.000 0.209 612 L C 2.591 179.546 176.870 0.142 0.000 1.083 612 L CA 1.227 56.146 54.840 0.131 0.000 0.752 612 L CB -0.652 41.474 42.059 0.111 0.000 0.899 612 L HN 0.364 nan 8.230 nan 0.000 0.433 613 H N -0.604 118.503 119.070 0.061 0.000 2.428 613 H HA -0.102 4.484 4.556 0.051 0.000 0.296 613 H C 2.245 177.603 175.328 0.050 0.000 1.062 613 H CA 1.242 57.314 56.048 0.040 0.000 1.350 613 H CB 0.200 29.985 29.762 0.040 0.000 1.403 613 H HN 0.164 nan 8.280 nan 0.000 0.533 614 Q N 0.318 120.136 119.800 0.029 0.000 2.119 614 Q HA -0.143 4.227 4.340 0.051 0.000 0.201 614 Q C 2.238 178.251 176.000 0.021 0.000 0.972 614 Q CA 1.782 57.640 55.803 0.092 0.000 0.847 614 Q CB -0.192 28.783 28.738 0.395 0.000 0.903 614 Q HN 0.891 nan 8.270 nan 0.000 0.433 615 Q N -1.119 118.675 119.800 -0.010 0.000 2.389 615 Q HA 0.189 4.559 4.340 0.051 0.000 0.204 615 Q C 1.701 177.652 176.000 -0.082 0.000 0.944 615 Q CA 0.883 56.645 55.803 -0.067 0.000 0.908 615 Q CB -0.111 28.637 28.738 0.016 0.000 1.002 615 Q HN 0.177 nan 8.270 nan 0.000 0.493 616 A N 1.231 124.000 122.820 -0.086 0.000 2.015 616 A HA 0.012 4.362 4.320 0.051 0.000 0.219 616 A C 1.953 179.418 177.584 -0.198 0.000 1.163 616 A CA 0.817 52.802 52.037 -0.087 0.000 0.646 616 A CB -0.270 18.719 19.000 -0.019 0.000 0.806 616 A HN 0.395 nan 8.150 nan 0.000 0.448 617 L N -3.143 117.854 121.223 -0.376 0.000 2.286 617 L HA 0.179 4.550 4.340 0.051 0.000 0.203 617 L C 1.197 177.602 176.870 -0.775 0.000 1.068 617 L CA 0.592 55.023 54.840 -0.683 0.000 0.811 617 L CB -0.031 41.339 42.059 -1.149 0.000 0.989 617 L HN 0.355 nan 8.230 nan 0.000 0.467 618 F N -0.193 119.675 119.950 -0.137 0.000 2.688 618 F HA 0.364 4.921 4.527 0.050 0.000 0.310 618 F C 1.529 177.109 175.800 -0.367 0.000 1.098 618 F CA -0.731 57.141 58.000 -0.214 0.000 1.228 618 F CB -0.553 38.332 39.000 -0.192 0.000 1.042 618 F HN -0.134 nan 8.300 nan 0.000 0.557 619 G N 0.307 109.014 108.800 -0.155 0.000 2.486 619 G HA2 0.018 4.008 3.960 0.051 0.000 0.272 619 G HA3 0.018 4.008 3.960 0.051 0.000 0.272 619 G C 1.183 176.083 174.900 0.001 0.000 1.426 619 G CA -0.243 44.805 45.100 -0.087 0.000 1.058 619 G HN 0.179 nan 8.290 nan 0.000 0.531 620 K N -0.719 119.748 120.400 0.113 0.000 2.063 620 K HA -0.073 4.278 4.320 0.051 0.000 0.208 620 K C 1.497 178.100 176.600 0.005 0.000 1.048 620 K CA 1.763 58.086 56.287 0.060 0.000 0.928 620 K CB -0.163 32.365 32.500 0.047 0.000 0.713 620 K HN 0.528 nan 8.250 nan 0.000 0.442 621 N N -0.170 118.527 118.700 -0.005 0.000 2.282 621 N HA 0.126 4.896 4.740 0.051 0.000 0.240 621 N C -0.321 175.166 175.510 -0.038 0.000 1.182 621 N CA -0.460 52.578 53.050 -0.020 0.000 0.874 621 N CB 1.264 39.742 38.487 -0.016 0.000 1.126 621 N HN 0.128 nan 8.380 nan 0.000 0.516 622 G N 0.893 109.660 108.800 -0.056 0.000 2.630 622 G HA2 -0.091 3.899 3.960 0.051 0.000 0.236 622 G HA3 -0.091 3.899 3.960 0.051 0.000 0.236 622 G C 0.907 175.744 174.900 -0.106 0.000 1.248 622 G CA -0.237 44.801 45.100 -0.103 0.000 0.844 622 G HN 0.158 nan 8.290 nan 0.000 0.588 623 K N 0.586 120.900 120.400 -0.143 0.000 2.113 623 K HA -0.107 4.243 4.320 0.051 0.000 0.208 623 K C 0.893 177.435 176.600 -0.096 0.000 1.047 623 K CA 1.355 57.573 56.287 -0.115 0.000 0.928 623 K CB 0.048 32.470 32.500 -0.131 0.000 0.716 623 K HN 0.445 nan 8.250 nan 0.000 0.446 624 N N -0.020 118.599 118.700 -0.136 0.000 2.282 624 N HA 0.011 4.782 4.740 0.051 0.000 0.240 624 N C 0.911 176.482 175.510 0.101 0.000 1.182 624 N CA -0.025 53.019 53.050 -0.010 0.000 0.874 624 N CB 0.219 38.720 38.487 0.024 0.000 1.126 624 N HN 0.156 nan 8.380 nan 0.000 0.516 625 c N 2.080 120.700 118.600 0.033 0.000 3.688 625 c HA 0.077 4.677 4.570 0.051 0.000 0.294 625 c C -0.405 173.686 174.090 0.002 0.000 1.278 625 c CA 0.973 57.318 56.329 0.027 0.000 1.778 625 c CB -0.975 41.513 42.510 -0.038 0.000 2.148 625 c HN 0.177 nan 8.230 nan 0.000 0.473 626 P HA -0.103 nan 4.420 nan 0.000 0.217 626 P C 0.838 178.142 177.300 0.006 0.000 1.148 626 P CA 2.014 65.105 63.100 -0.015 0.000 0.834 626 P CB -0.283 31.409 31.700 -0.014 0.000 0.783 627 D N -0.437 119.977 120.400 0.023 0.000 2.107 627 D HA -0.072 4.598 4.640 0.051 0.000 0.204 627 D C 1.741 178.080 176.300 0.065 0.000 0.978 627 D CA 1.196 55.219 54.000 0.037 0.000 0.852 627 D CB -0.265 40.556 40.800 0.035 0.000 1.008 627 D HN 0.261 nan 8.370 nan 0.000 0.458 628 K N -0.711 119.756 120.400 0.111 0.000 2.159 628 K HA 0.153 4.503 4.320 0.051 0.000 0.210 628 K C 0.328 177.070 176.600 0.237 0.000 1.026 628 K CA 0.136 56.524 56.287 0.169 0.000 0.959 628 K CB 0.652 33.281 32.500 0.216 0.000 0.890 628 K HN 0.059 nan 8.250 nan 0.000 0.459 629 F N 0.584 120.593 119.950 0.098 0.000 2.596 629 F HA 0.306 4.864 4.527 0.051 0.000 0.311 629 F C -1.736 174.068 175.800 0.007 0.000 1.116 629 F CA -1.087 56.903 58.000 -0.017 0.000 0.957 629 F CB 1.449 40.335 39.000 -0.190 0.000 1.250 629 F HN -0.011 nan 8.300 nan 0.000 0.444 630 c N 7.118 125.180 118.600 -0.896 0.000 2.319 630 c HA 0.373 4.974 4.570 0.051 0.000 0.323 630 c C 1.592 174.980 174.090 -1.169 0.000 1.277 630 c CA -0.709 55.193 56.329 -0.713 0.000 1.517 630 c CB 0.715 42.996 42.510 -0.381 0.000 2.206 630 c HN 1.065 nan 8.230 nan 0.000 0.486 631 L N 1.438 122.063 121.223 -0.997 0.000 2.083 631 L HA -0.052 4.318 4.340 0.051 0.000 0.209 631 L C 0.970 177.346 176.870 -0.824 0.000 1.083 631 L CA 1.838 56.023 54.840 -1.092 0.000 0.752 631 L CB -0.084 41.129 42.059 -1.409 0.000 0.899 631 L HN 0.692 nan 8.230 nan 0.000 0.433 632 F N -0.258 119.484 119.950 -0.347 0.000 2.819 632 F HA 0.269 4.828 4.527 0.052 0.000 0.294 632 F C 0.084 175.793 175.800 -0.153 0.000 1.166 632 F CA -0.353 57.522 58.000 -0.209 0.000 1.374 632 F CB -0.210 38.668 39.000 -0.204 0.000 0.956 632 F HN -0.212 nan 8.300 nan 0.000 0.509 633 K N 0.219 120.563 120.400 -0.094 0.000 2.471 633 K HA 0.553 4.903 4.320 0.051 0.000 0.252 633 K C 0.013 176.564 176.600 -0.081 0.000 0.938 633 K CA -0.374 55.866 56.287 -0.078 0.000 0.796 633 K CB 1.722 34.146 32.500 -0.127 0.000 1.161 633 K HN -0.043 nan 8.250 nan 0.000 0.425 634 S N 1.523 117.220 115.700 -0.006 0.000 2.686 634 S HA 0.083 4.583 4.470 0.051 0.000 0.223 634 S C -0.940 173.688 174.600 0.047 0.000 0.885 634 S CA -0.686 57.527 58.200 0.022 0.000 1.115 634 S CB -0.757 62.480 63.200 0.061 0.000 1.459 634 S HN 0.670 nan 8.310 nan 0.000 0.444 635 E N -0.097 120.120 120.200 0.029 0.000 2.202 635 E HA -0.285 4.095 4.350 0.051 0.000 0.169 635 E C 0.311 176.952 176.600 0.069 0.000 1.536 635 E CA 0.674 57.098 56.400 0.040 0.000 0.664 635 E CB -2.713 27.011 29.700 0.041 0.000 1.064 635 E HN 0.676 nan 8.360 nan 0.000 0.327 636 T N -0.282 114.312 114.554 0.067 0.000 6.478 636 T HA -0.317 4.064 4.350 0.051 0.000 0.314 636 T C 0.697 175.485 174.700 0.147 0.000 1.477 636 T CA 2.201 64.358 62.100 0.094 0.000 2.503 636 T CB -0.676 68.244 68.868 0.087 0.000 2.322 636 T HN 0.642 nan 8.240 nan 0.000 1.095 637 K N 0.383 120.867 120.400 0.141 0.000 2.374 637 K HA 0.277 4.627 4.320 0.051 0.000 0.196 637 K C 0.797 177.504 176.600 0.178 0.000 1.023 637 K CA 0.384 56.772 56.287 0.168 0.000 1.103 637 K CB 0.120 32.708 32.500 0.148 0.000 0.848 637 K HN 0.630 nan 8.250 nan 0.000 0.528 638 N N 1.681 120.480 118.700 0.165 0.000 2.705 638 N HA -0.187 4.583 4.740 0.051 0.000 0.255 638 N C -1.177 174.450 175.510 0.195 0.000 1.008 638 N CA -0.109 53.054 53.050 0.188 0.000 0.742 638 N CB -1.127 37.495 38.487 0.225 0.000 0.906 638 N HN 0.179 nan 8.380 nan 0.000 0.541 639 L N 0.922 122.244 121.223 0.165 0.000 2.305 639 L HA 0.269 4.640 4.340 0.051 0.000 0.281 639 L C 1.729 178.676 176.870 0.128 0.000 1.085 639 L CA -0.460 54.468 54.840 0.145 0.000 0.813 639 L CB 0.786 42.918 42.059 0.122 0.000 1.157 639 L HN 0.320 nan 8.230 nan 0.000 0.436 640 L N 1.232 122.501 121.223 0.075 0.000 4.252 640 L HA -0.351 4.019 4.340 0.051 0.000 0.370 640 L C -0.266 176.339 176.870 -0.441 0.000 0.743 640 L CA 1.591 56.362 54.840 -0.116 0.000 2.767 640 L CB -1.084 40.893 42.059 -0.137 0.000 0.809 640 L HN 0.441 nan 8.230 nan 0.000 0.696 641 F N -1.114 118.964 119.950 0.213 0.000 2.643 641 F HA 0.470 5.027 4.527 0.049 0.000 0.314 641 F C 0.527 176.436 175.800 0.181 0.000 1.096 641 F CA -0.966 57.177 58.000 0.238 0.000 0.953 641 F CB 0.710 39.899 39.000 0.315 0.000 1.345 641 F HN -0.180 nan 8.300 nan 0.000 0.468 642 N N 1.014 119.912 118.700 0.329 0.000 2.525 642 N HA 0.057 4.827 4.740 0.051 0.000 0.271 642 N C 0.183 175.762 175.510 0.116 0.000 1.194 642 N CA 0.070 53.214 53.050 0.155 0.000 0.964 642 N CB 0.958 39.447 38.487 0.004 0.000 1.126 642 N HN 0.572 nan 8.380 nan 0.000 0.452 643 D N 0.336 120.783 120.400 0.078 0.000 2.310 643 D HA -0.119 4.551 4.640 0.051 0.000 0.212 643 D C 1.036 177.329 176.300 -0.011 0.000 0.965 643 D CA 0.950 54.983 54.000 0.056 0.000 0.879 643 D CB -0.062 40.764 40.800 0.043 0.000 0.921 643 D HN 0.598 nan 8.370 nan 0.000 0.510 644 N N -0.238 118.421 118.700 -0.068 0.000 2.383 644 N HA -0.057 4.714 4.740 0.051 0.000 0.192 644 N C -0.323 175.082 175.510 -0.175 0.000 1.141 644 N CA 0.040 53.022 53.050 -0.113 0.000 0.851 644 N CB -0.525 37.882 38.487 -0.134 0.000 0.976 644 N HN -0.235 nan 8.380 nan 0.000 0.465 645 T N 0.752 115.155 114.554 -0.252 0.000 2.799 645 T HA -0.000 4.380 4.350 0.051 0.000 0.296 645 T C 0.924 175.293 174.700 -0.553 0.000 0.947 645 T CA -0.211 61.596 62.100 -0.488 0.000 1.141 645 T CB 1.591 69.948 68.868 -0.852 0.000 0.891 645 T HN 0.299 nan 8.240 nan 0.000 0.533 646 E N 1.227 121.202 120.200 -0.374 0.000 2.112 646 E HA 0.012 4.392 4.350 0.051 0.000 0.190 646 E C 0.722 177.168 176.600 -0.258 0.000 0.979 646 E CA 0.497 56.756 56.400 -0.235 0.000 0.814 646 E CB 0.291 29.906 29.700 -0.141 0.000 0.762 646 E HN 0.872 nan 8.360 nan 0.000 0.460 647 c N -2.011 116.368 118.600 -0.368 0.000 3.253 647 c HA 0.485 5.086 4.570 0.051 0.000 0.342 647 c C -1.204 172.741 174.090 -0.241 0.000 1.306 647 c CA -1.411 54.777 56.329 -0.234 0.000 1.207 647 c CB 0.053 42.532 42.510 -0.052 0.000 1.479 647 c HN 0.110 nan 8.230 nan 0.000 0.469 648 L N 2.604 123.779 121.223 -0.079 0.000 2.276 648 L HA 0.655 5.025 4.340 0.051 0.000 0.286 648 L C 0.805 177.698 176.870 0.038 0.000 1.061 648 L CA 0.131 54.975 54.840 0.006 0.000 0.807 648 L CB 1.260 43.383 42.059 0.108 0.000 1.177 648 L HN 1.036 nan 8.230 nan 0.000 0.429 649 A N 4.481 127.328 122.820 0.045 0.000 2.320 649 A HA 0.555 4.905 4.320 0.051 0.000 0.334 649 A C -0.307 177.317 177.584 0.068 0.000 1.147 649 A CA -0.776 51.287 52.037 0.044 0.000 0.820 649 A CB 0.840 19.855 19.000 0.025 0.000 1.218 649 A HN 0.679 nan 8.150 nan 0.000 0.482 650 K N 0.642 121.075 120.400 0.056 0.000 2.336 650 K HA 0.208 4.558 4.320 0.051 0.000 0.262 650 K C 0.424 177.066 176.600 0.070 0.000 0.992 650 K CA -0.133 56.191 56.287 0.062 0.000 0.927 650 K CB 0.443 32.972 32.500 0.048 0.000 0.956 650 K HN 0.624 nan 8.250 nan 0.000 0.495 651 L N 0.618 121.889 121.223 0.079 0.000 2.187 651 L HA 0.121 4.491 4.340 0.051 0.000 0.197 651 L C 0.734 177.654 176.870 0.083 0.000 1.090 651 L CA 0.665 55.567 54.840 0.104 0.000 0.781 651 L CB -0.247 41.882 42.059 0.118 0.000 0.956 651 L HN 1.003 nan 8.230 nan 0.000 0.463 652 G N -0.837 108.004 108.800 0.068 0.000 3.307 652 G HA2 0.167 4.157 3.960 0.051 0.000 0.686 652 G HA3 0.167 4.157 3.960 0.051 0.000 0.686 652 G C 0.525 175.460 174.900 0.058 0.000 0.983 652 G CA -0.207 44.925 45.100 0.053 0.000 0.804 652 G HN 0.841 nan 8.290 nan 0.000 0.531 653 G N 1.887 110.717 108.800 0.049 0.000 2.157 653 G HA2 -0.101 3.890 3.960 0.051 0.000 0.239 653 G HA3 -0.101 3.890 3.960 0.051 0.000 0.239 653 G C 0.663 175.596 174.900 0.056 0.000 0.982 653 G CA 0.573 45.702 45.100 0.048 0.000 0.650 653 G HN 2.016 nan 8.290 nan 0.000 0.527 654 R N -0.156 120.380 120.500 0.060 0.000 2.544 654 R HA -0.163 4.207 4.340 0.051 0.000 0.227 654 R C -1.792 174.550 176.300 0.070 0.000 0.776 654 R CA 0.945 57.083 56.100 0.062 0.000 0.538 654 R CB -1.104 29.227 30.300 0.051 0.000 1.265 654 R HN 0.567 nan 8.270 nan 0.000 0.528 655 P HA 0.049 nan 4.420 nan 0.000 0.278 655 P C 0.203 177.572 177.300 0.115 0.000 1.238 655 P CA -0.291 62.873 63.100 0.106 0.000 0.794 655 P CB 1.060 32.851 31.700 0.153 0.000 0.955 656 T N -0.490 114.122 114.554 0.097 0.000 2.788 656 T HA 0.100 4.480 4.350 0.051 0.000 0.280 656 T C 1.336 176.126 174.700 0.149 0.000 0.984 656 T CA -0.255 61.913 62.100 0.113 0.000 0.972 656 T CB -0.025 68.879 68.868 0.060 0.000 1.039 656 T HN 0.540 nan 8.240 nan 0.000 0.530 657 Y N -0.388 119.976 120.300 0.106 0.000 2.352 657 Y HA 0.098 4.678 4.550 0.050 0.000 0.292 657 Y C 2.073 178.088 175.900 0.191 0.000 1.136 657 Y CA 1.124 59.316 58.100 0.153 0.000 1.227 657 Y CB -0.675 37.844 38.460 0.097 0.000 0.991 657 Y HN 0.721 nan 8.280 nan 0.000 0.545 658 E N 0.693 120.451 120.200 -0.737 0.000 2.107 658 E HA -0.128 4.253 4.350 0.051 0.000 0.191 658 E C 1.915 178.428 176.600 -0.146 0.000 0.982 658 E CA 1.289 57.372 56.400 -0.527 0.000 0.809 658 E CB -0.027 29.360 29.700 -0.522 0.000 0.756 658 E HN 0.693 nan 8.360 nan 0.000 0.459 659 E N -0.139 120.022 120.200 -0.065 0.000 2.112 659 E HA -0.166 4.214 4.350 0.051 0.000 0.190 659 E C 1.668 178.306 176.600 0.063 0.000 0.979 659 E CA 0.616 57.021 56.400 0.007 0.000 0.814 659 E CB -0.070 29.648 29.700 0.030 0.000 0.762 659 E HN 0.253 nan 8.360 nan 0.000 0.460 660 Y N 1.691 122.009 120.300 0.031 0.000 2.092 660 Y HA -0.192 4.389 4.550 0.052 0.000 0.282 660 Y C 1.967 177.925 175.900 0.096 0.000 1.126 660 Y CA 1.515 59.662 58.100 0.078 0.000 1.111 660 Y CB -0.295 38.238 38.460 0.122 0.000 0.987 660 Y HN -0.091 nan 8.280 nan 0.000 0.489 661 L N 0.002 121.338 121.223 0.187 0.000 2.127 661 L HA 0.000 4.371 4.340 0.051 0.000 0.211 661 L C 1.163 178.074 176.870 0.068 0.000 1.089 661 L CA 0.939 55.875 54.840 0.160 0.000 0.757 661 L CB -1.336 40.919 42.059 0.327 0.000 0.899 661 L HN 0.555 nan 8.230 nan 0.000 0.434 662 G N -1.322 107.491 108.800 0.021 0.000 2.675 662 G HA2 -0.192 3.798 3.960 0.051 0.000 0.686 662 G HA3 -0.192 3.798 3.960 0.051 0.000 0.686 662 G C 0.326 175.236 174.900 0.017 0.000 1.215 662 G CA -0.317 44.783 45.100 0.001 0.000 0.777 662 G HN 0.011 nan 8.290 nan 0.000 0.638 663 T N 0.764 115.316 114.554 -0.003 0.000 2.746 663 T HA -0.058 4.322 4.350 0.051 0.000 0.267 663 T C 2.031 176.735 174.700 0.006 0.000 1.039 663 T CA 1.884 63.980 62.100 -0.006 0.000 1.142 663 T CB -0.176 68.685 68.868 -0.011 0.000 0.866 663 T HN 0.611 nan 8.240 nan 0.000 0.444 664 E N 0.700 120.909 120.200 0.016 0.000 2.026 664 E HA -0.179 4.201 4.350 0.051 0.000 0.206 664 E C 1.986 178.627 176.600 0.069 0.000 1.028 664 E CA 1.529 57.945 56.400 0.026 0.000 0.845 664 E CB -0.623 29.086 29.700 0.015 0.000 0.772 664 E HN 0.514 nan 8.360 nan 0.000 0.462 665 Y N 1.719 121.978 120.300 -0.068 0.000 2.151 665 Y HA -0.211 4.371 4.550 0.053 0.000 0.284 665 Y C 2.367 178.213 175.900 -0.091 0.000 1.166 665 Y CA 0.874 58.928 58.100 -0.077 0.000 1.163 665 Y CB -0.569 37.850 38.460 -0.069 0.000 0.974 665 Y HN -0.175 nan 8.280 nan 0.000 0.511 666 V N 0.016 119.864 119.914 -0.109 0.000 2.490 666 V HA -0.312 3.839 4.120 0.051 0.000 0.250 666 V C 2.439 178.428 176.094 -0.176 0.000 1.061 666 V CA 2.444 64.629 62.300 -0.191 0.000 1.064 666 V CB -1.358 30.454 31.823 -0.019 0.000 0.670 666 V HN 0.671 nan 8.190 nan 0.000 0.461 667 T N -1.938 112.561 114.554 -0.092 0.000 3.023 667 T HA 0.056 4.437 4.350 0.051 0.000 0.266 667 T C 1.845 176.487 174.700 -0.096 0.000 1.093 667 T CA 1.079 63.138 62.100 -0.068 0.000 1.129 667 T CB -0.122 68.728 68.868 -0.030 0.000 0.899 667 T HN 0.429 nan 8.240 nan 0.000 0.491 668 A N 1.746 124.497 122.820 -0.114 0.000 1.897 668 A HA 0.226 4.577 4.320 0.051 0.000 0.215 668 A C 2.295 179.766 177.584 -0.187 0.000 1.181 668 A CA 1.026 53.003 52.037 -0.099 0.000 0.620 668 A CB -0.677 18.324 19.000 0.000 0.000 0.821 668 A HN 0.561 nan 8.150 nan 0.000 0.443 669 I N -0.129 120.215 120.570 -0.377 0.000 2.252 669 I HA -0.212 3.988 4.170 0.051 0.000 0.245 669 I C 2.925 178.826 176.117 -0.359 0.000 1.102 669 I CA 0.930 61.932 61.300 -0.497 0.000 1.385 669 I CB -0.376 37.009 38.000 -1.024 0.000 1.064 669 I HN 0.323 nan 8.210 nan 0.000 0.414 670 A N 1.194 123.836 122.820 -0.296 0.000 1.877 670 A HA -0.216 4.134 4.320 0.051 0.000 0.216 670 A C 2.149 179.707 177.584 -0.043 0.000 1.186 670 A CA 1.897 53.883 52.037 -0.085 0.000 0.620 670 A CB -0.697 18.297 19.000 -0.009 0.000 0.822 670 A HN 0.415 nan 8.150 nan 0.000 0.443 671 N N -0.318 118.346 118.700 -0.060 0.000 2.084 671 N HA -0.138 4.632 4.740 0.051 0.000 0.190 671 N C 1.665 177.162 175.510 -0.021 0.000 1.030 671 N CA 1.612 54.644 53.050 -0.031 0.000 0.849 671 N CB -0.472 37.994 38.487 -0.036 0.000 1.012 671 N HN 0.420 nan 8.380 nan 0.000 0.423 672 L N 1.960 123.152 121.223 -0.051 0.000 2.131 672 L HA -0.053 4.317 4.340 0.051 0.000 0.210 672 L C 1.747 178.636 176.870 0.031 0.000 1.092 672 L CA 1.677 56.497 54.840 -0.033 0.000 0.759 672 L CB -0.279 41.723 42.059 -0.095 0.000 0.903 672 L HN -0.079 nan 8.230 nan 0.000 0.435 673 K N 0.468 120.879 120.400 0.018 0.000 2.366 673 K HA -0.111 4.239 4.320 0.051 0.000 0.198 673 K C 1.809 178.456 176.600 0.078 0.000 1.044 673 K CA 1.045 57.372 56.287 0.066 0.000 0.973 673 K CB -0.108 32.434 32.500 0.070 0.000 0.767 673 K HN 0.596 nan 8.250 nan 0.000 0.475 674 K N -0.228 120.207 120.400 0.059 0.000 2.439 674 K HA -0.011 4.340 4.320 0.051 0.000 0.197 674 K C 1.851 178.491 176.600 0.067 0.000 1.041 674 K CA 0.800 57.119 56.287 0.054 0.000 0.970 674 K CB -0.190 32.332 32.500 0.038 0.000 0.773 674 K HN -0.098 nan 8.250 nan 0.000 0.479 675 c N 0.929 119.589 118.600 0.101 0.000 2.500 675 c HA 0.102 4.702 4.570 0.051 0.000 0.279 675 c C 1.500 175.665 174.090 0.125 0.000 1.288 675 c CA 0.140 56.545 56.329 0.127 0.000 1.710 675 c CB -0.355 42.294 42.510 0.232 0.000 2.052 675 c HN 0.508 nan 8.230 nan 0.000 0.488 682 E N 1.232 121.437 120.200 0.009 0.000 2.437 682 E HA 0.777 5.157 4.350 0.051 0.000 0.238 682 E C -1.050 175.542 176.600 -0.014 0.000 0.969 682 E CA 0.120 56.523 56.400 0.006 0.000 0.759 682 E CB 1.178 30.888 29.700 0.016 0.000 1.283 682 E HN 0.433 nan 8.360 nan 0.000 0.416 683 A N 2.417 125.217 122.820 -0.034 0.000 2.586 683 A HA 0.368 4.718 4.320 0.051 0.000 0.290 683 A C -1.229 176.308 177.584 -0.078 0.000 1.086 683 A CA -0.741 51.268 52.037 -0.046 0.000 0.665 683 A CB 1.111 20.089 19.000 -0.037 0.000 1.279 683 A HN 0.592 nan 8.150 nan 0.000 0.423 684 c N 1.382 119.940 118.600 -0.070 0.000 2.482 684 c HA 0.546 5.146 4.570 0.051 0.000 0.378 684 c C 1.903 175.919 174.090 -0.124 0.000 1.284 684 c CA 0.278 56.561 56.329 -0.077 0.000 1.826 684 c CB -0.522 41.979 42.510 -0.016 0.000 2.473 684 c HN 1.653 nan 8.230 nan 0.000 0.562 685 A N 4.963 127.624 122.820 -0.264 0.000 2.093 685 A HA 0.019 4.369 4.320 0.051 0.000 0.222 685 A C 0.585 177.780 177.584 -0.649 0.000 1.162 685 A CA 1.378 53.111 52.037 -0.507 0.000 0.655 685 A CB -0.415 18.146 19.000 -0.732 0.000 0.805 685 A HN 0.832 nan 8.150 nan 0.000 0.461 686 F N 0.000 119.928 119.950 -0.036 0.000 2.286 686 F HA 0.000 4.557 4.527 0.050 0.000 0.279 686 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 686 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574