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 2dwa_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 0.000 175.846 175.900 -0.091 0.000 1.272 342 Y CA 0.000 57.945 58.100 -0.258 0.000 1.940 342 Y CB 0.000 38.096 38.460 -0.607 0.000 1.050 343 T N 1.583 116.378 114.554 0.402 0.000 3.570 343 T HA 0.012 4.394 4.350 0.052 0.000 0.258 343 T C 0.506 175.411 174.700 0.342 0.000 1.178 343 T CA 0.688 63.140 62.100 0.586 0.000 1.002 343 T CB -0.587 68.448 68.868 0.279 0.000 0.993 343 T HN 0.105 nan 8.240 nan 0.000 0.567 344 R N 0.267 120.975 120.500 0.346 0.000 2.437 344 R HA 0.573 4.944 4.340 0.052 0.000 0.310 344 R C -1.513 174.929 176.300 0.237 0.000 0.955 344 R CA -0.527 55.691 56.100 0.196 0.000 0.851 344 R CB 1.503 31.859 30.300 0.094 0.000 1.161 344 R HN 0.045 nan 8.270 nan 0.000 0.446 345 V N 5.106 125.106 119.914 0.144 0.000 2.459 345 V HA 0.338 4.490 4.120 0.052 0.000 0.295 345 V C -0.456 175.688 176.094 0.082 0.000 1.029 345 V CA -0.756 61.633 62.300 0.149 0.000 0.874 345 V CB 1.976 33.902 31.823 0.172 0.000 0.985 345 V HN 0.498 nan 8.190 nan 0.000 0.438 346 V N 4.811 124.772 119.914 0.078 0.000 2.348 346 V HA 0.267 4.419 4.120 0.052 0.000 0.270 346 V C -0.083 176.060 176.094 0.081 0.000 1.037 346 V CA -0.557 61.771 62.300 0.047 0.000 0.872 346 V CB 1.096 32.924 31.823 0.008 0.000 1.002 346 V HN 0.841 nan 8.190 nan 0.000 0.464 347 W N 4.953 126.198 121.300 -0.091 0.000 2.251 347 W HA 0.364 5.055 4.660 0.051 0.000 0.329 347 W C -0.211 176.294 176.519 -0.023 0.000 1.234 347 W CA -0.520 56.805 57.345 -0.034 0.000 1.228 347 W CB 1.659 31.100 29.460 -0.032 0.000 1.135 347 W HN 0.569 nan 8.180 nan 0.000 0.576 348 c N 5.697 124.103 118.600 -0.323 0.000 2.255 348 c HA 0.709 5.310 4.570 0.052 0.000 0.326 348 c C 0.338 174.430 174.090 0.003 0.000 1.258 348 c CA -0.339 55.903 56.329 -0.145 0.000 1.676 348 c CB -0.863 41.511 42.510 -0.227 0.000 2.314 348 c HN 0.572 nan 8.230 nan 0.000 0.509 349 A N 5.238 128.117 122.820 0.100 0.000 2.301 349 A HA 0.672 5.024 4.320 0.052 0.000 0.312 349 A C -0.521 177.079 177.584 0.027 0.000 1.182 349 A CA -0.311 51.803 52.037 0.127 0.000 0.826 349 A CB 0.713 19.799 19.000 0.144 0.000 1.134 349 A HN 0.822 nan 8.150 nan 0.000 0.501 350 V N 2.794 122.718 119.914 0.017 0.000 2.318 350 V HA 0.627 4.778 4.120 0.052 0.000 0.271 350 V C 0.866 176.931 176.094 -0.048 0.000 1.030 350 V CA 0.801 63.075 62.300 -0.042 0.000 0.844 350 V CB -0.248 31.535 31.823 -0.067 0.000 1.015 350 V HN 1.950 nan 8.190 nan 0.000 0.460 351 G N 7.437 116.203 108.800 -0.057 0.000 2.795 351 G HA2 -0.107 3.885 3.960 0.052 0.000 0.664 351 G HA3 -0.107 3.885 3.960 0.052 0.000 0.664 351 G C -1.716 173.172 174.900 -0.020 0.000 1.381 351 G CA -0.191 44.875 45.100 -0.056 0.000 0.853 351 G HN 0.515 nan 8.290 nan 0.000 0.545 352 P HA 0.008 nan 4.420 nan 0.000 0.221 352 P C 1.249 178.560 177.300 0.019 0.000 1.150 352 P CA 1.640 64.740 63.100 -0.000 0.000 0.800 352 P CB 0.141 31.837 31.700 -0.007 0.000 0.787 353 E N 0.227 120.442 120.200 0.024 0.000 2.076 353 E HA -0.112 4.270 4.350 0.052 0.000 0.190 353 E C 2.045 178.686 176.600 0.069 0.000 0.979 353 E CA 0.714 57.142 56.400 0.047 0.000 0.807 353 E CB -0.178 29.554 29.700 0.053 0.000 0.761 353 E HN 0.399 nan 8.360 nan 0.000 0.454 354 E N 0.920 121.163 120.200 0.071 0.000 2.106 354 E HA -0.218 4.163 4.350 0.052 0.000 0.192 354 E C 2.149 178.813 176.600 0.107 0.000 0.984 354 E CA 0.639 57.101 56.400 0.103 0.000 0.806 354 E CB -0.018 29.746 29.700 0.107 0.000 0.750 354 E HN 0.243 nan 8.360 nan 0.000 0.458 355 Q N 1.565 121.409 119.800 0.073 0.000 2.061 355 Q HA -0.266 4.105 4.340 0.052 0.000 0.204 355 Q C 2.170 178.204 176.000 0.057 0.000 0.984 355 Q CA 1.984 57.824 55.803 0.061 0.000 0.846 355 Q CB -0.025 28.732 28.738 0.031 0.000 0.902 355 Q HN 0.015 nan 8.270 nan 0.000 0.421 356 K N 0.671 121.102 120.400 0.052 0.000 2.032 356 K HA -0.226 4.125 4.320 0.052 0.000 0.209 356 K C 2.120 178.760 176.600 0.067 0.000 1.048 356 K CA 1.897 58.213 56.287 0.047 0.000 0.927 356 K CB -0.173 32.354 32.500 0.044 0.000 0.712 356 K HN 0.072 nan 8.250 nan 0.000 0.441 357 K N 0.144 120.608 120.400 0.106 0.000 2.063 357 K HA -0.196 4.155 4.320 0.052 0.000 0.208 357 K C 2.260 178.961 176.600 0.169 0.000 1.048 357 K CA 1.673 58.058 56.287 0.164 0.000 0.928 357 K CB -0.445 32.169 32.500 0.189 0.000 0.713 357 K HN 0.393 nan 8.250 nan 0.000 0.442 358 c N 1.290 119.989 118.600 0.165 0.000 2.429 358 c HA -0.078 4.523 4.570 0.052 0.000 0.277 358 c C 2.723 176.828 174.090 0.025 0.000 1.262 358 c CA 0.861 57.294 56.329 0.173 0.000 1.733 358 c CB -0.737 41.879 42.510 0.177 0.000 2.010 358 c HN 0.534 nan 8.230 nan 0.000 0.483 359 Q N 0.251 120.048 119.800 -0.005 0.000 2.124 359 Q HA -0.201 4.170 4.340 0.052 0.000 0.202 359 Q C 2.202 178.124 176.000 -0.130 0.000 0.977 359 Q CA 1.688 57.454 55.803 -0.062 0.000 0.850 359 Q CB -0.564 28.152 28.738 -0.035 0.000 0.901 359 Q HN 0.767 nan 8.270 nan 0.000 0.429 360 Q N -0.947 118.763 119.800 -0.149 0.000 2.020 360 Q HA -0.181 4.190 4.340 0.052 0.000 0.202 360 Q C 1.829 177.440 176.000 -0.647 0.000 0.982 360 Q CA 1.308 56.925 55.803 -0.310 0.000 0.838 360 Q CB -0.312 28.291 28.738 -0.225 0.000 0.899 360 Q HN 0.403 nan 8.270 nan 0.000 0.423 361 W N 1.112 121.777 121.300 -1.058 0.000 2.338 361 W HA -0.213 4.479 4.660 0.053 0.000 0.304 361 W C 2.512 178.661 176.519 -0.618 0.000 1.212 361 W CA 1.652 58.290 57.345 -1.180 0.000 1.264 361 W CB -0.894 28.193 29.460 -0.622 0.000 1.142 361 W HN 0.045 nan 8.180 nan 0.000 0.512 362 S N -0.239 115.243 115.700 -0.364 0.000 2.353 362 S HA -0.321 4.180 4.470 0.052 0.000 0.222 362 S C 2.015 176.473 174.600 -0.236 0.000 1.035 362 S CA 1.995 59.989 58.200 -0.343 0.000 1.025 362 S CB -0.766 62.293 63.200 -0.234 0.000 0.902 362 S HN 0.541 nan 8.310 nan 0.000 0.440 363 Q N -0.046 119.630 119.800 -0.206 0.000 2.014 363 Q HA -0.200 4.171 4.340 0.052 0.000 0.207 363 Q C 2.286 178.211 176.000 -0.124 0.000 0.993 363 Q CA 1.934 57.650 55.803 -0.145 0.000 0.850 363 Q CB -0.278 28.380 28.738 -0.134 0.000 0.916 363 Q HN 0.499 nan 8.270 nan 0.000 0.417 364 Q N -0.077 119.603 119.800 -0.200 0.000 2.226 364 Q HA -0.107 4.264 4.340 0.052 0.000 0.204 364 Q C 2.072 178.143 176.000 0.118 0.000 0.975 364 Q CA 1.597 57.346 55.803 -0.089 0.000 0.866 364 Q CB -0.140 28.417 28.738 -0.302 0.000 0.915 364 Q HN 0.517 nan 8.270 nan 0.000 0.440 365 S N -1.157 114.563 115.700 0.032 0.000 2.593 365 S HA 0.207 4.708 4.470 0.052 0.000 0.217 365 S C 1.248 175.892 174.600 0.073 0.000 0.966 365 S CA 0.464 58.761 58.200 0.163 0.000 0.914 365 S CB 0.052 63.273 63.200 0.035 0.000 0.776 365 S HN 0.425 nan 8.310 nan 0.000 0.523 366 G N 1.961 110.773 108.800 0.021 0.000 2.273 366 G HA2 -0.268 3.723 3.960 0.052 0.000 0.280 366 G HA3 -0.268 3.723 3.960 0.052 0.000 0.280 366 G C 0.335 175.228 174.900 -0.012 0.000 1.047 366 G CA 0.114 45.221 45.100 0.011 0.000 0.869 366 G HN 0.570 nan 8.290 nan 0.000 0.502 367 Q N -2.411 117.356 119.800 -0.055 0.000 2.460 367 Q HA -0.223 4.148 4.340 0.052 0.000 0.248 367 Q C 1.399 177.368 176.000 -0.051 0.000 0.847 367 Q CA 1.500 57.262 55.803 -0.067 0.000 1.214 367 Q CB -1.871 26.842 28.738 -0.041 0.000 1.523 367 Q HN 0.684 nan 8.270 nan 0.000 0.602 368 N N 0.043 118.720 118.700 -0.037 0.000 2.244 368 N HA -0.025 4.746 4.740 0.052 0.000 0.183 368 N C 0.631 176.094 175.510 -0.077 0.000 1.016 368 N CA 0.883 53.929 53.050 -0.007 0.000 0.866 368 N CB 0.362 38.886 38.487 0.062 0.000 0.980 368 N HN 0.140 nan 8.380 nan 0.000 0.430 369 V N 0.820 120.596 119.914 -0.230 0.000 2.495 369 V HA 0.409 4.561 4.120 0.052 0.000 0.298 369 V C 0.291 176.198 176.094 -0.312 0.000 1.031 369 V CA -0.664 61.411 62.300 -0.375 0.000 0.871 369 V CB 1.691 32.939 31.823 -0.959 0.000 0.988 369 V HN 0.210 nan 8.190 nan 0.000 0.432 370 T N 0.652 115.095 114.554 -0.184 0.000 2.883 370 T HA 0.683 5.065 4.350 0.052 0.000 0.284 370 T C -0.580 174.077 174.700 -0.073 0.000 1.041 370 T CA -0.710 61.313 62.100 -0.128 0.000 1.007 370 T CB 1.812 70.637 68.868 -0.071 0.000 1.220 370 T HN 0.608 nan 8.240 nan 0.000 0.552 371 c N 1.152 119.730 118.600 -0.037 0.000 2.498 371 c HA 0.940 5.542 4.570 0.052 0.000 0.316 371 c C 0.470 174.565 174.090 0.008 0.000 1.209 371 c CA -0.699 55.640 56.329 0.016 0.000 1.518 371 c CB 0.403 42.923 42.510 0.016 0.000 2.147 371 c HN 1.218 nan 8.230 nan 0.000 0.483 372 A N 2.387 125.216 122.820 0.016 0.000 2.354 372 A HA 0.961 5.312 4.320 0.052 0.000 0.321 372 A C -0.349 177.233 177.584 -0.005 0.000 1.125 372 A CA -0.275 51.755 52.037 -0.012 0.000 0.799 372 A CB 1.013 19.991 19.000 -0.037 0.000 1.293 372 A HN 0.801 nan 8.150 nan 0.000 0.452 373 T N 0.458 115.000 114.554 -0.020 0.000 2.893 373 T HA 0.746 5.127 4.350 0.052 0.000 0.293 373 T C -0.379 174.294 174.700 -0.045 0.000 1.027 373 T CA 0.125 62.212 62.100 -0.021 0.000 0.988 373 T CB 1.704 70.566 68.868 -0.009 0.000 1.043 373 T HN 1.456 nan 8.240 nan 0.000 0.461 374 A N 0.981 123.767 122.820 -0.058 0.000 2.527 374 A HA 0.772 5.123 4.320 0.052 0.000 0.293 374 A C 0.884 178.422 177.584 -0.076 0.000 1.117 374 A CA -0.669 51.323 52.037 -0.075 0.000 0.723 374 A CB 1.379 20.318 19.000 -0.102 0.000 1.313 374 A HN 0.650 nan 8.150 nan 0.000 0.411 375 S N -0.411 115.242 115.700 -0.078 0.000 2.470 375 S HA 0.110 4.611 4.470 0.052 0.000 0.225 375 S C 0.908 175.445 174.600 -0.104 0.000 1.006 375 S CA 1.356 59.507 58.200 -0.082 0.000 0.934 375 S CB -0.180 62.980 63.200 -0.066 0.000 0.778 375 S HN 1.240 nan 8.310 nan 0.000 0.517 376 T N -2.817 111.672 114.554 -0.108 0.000 2.883 376 T HA 0.367 4.748 4.350 0.052 0.000 0.296 376 T C 0.790 175.390 174.700 -0.167 0.000 1.117 376 T CA -0.555 61.471 62.100 -0.124 0.000 1.006 376 T CB 1.334 70.152 68.868 -0.084 0.000 1.191 376 T HN -0.184 nan 8.240 nan 0.000 0.508 377 T N 0.932 115.342 114.554 -0.239 0.000 2.777 377 T HA -0.072 4.310 4.350 0.052 0.000 0.266 377 T C 1.366 175.872 174.700 -0.322 0.000 1.040 377 T CA 1.523 63.395 62.100 -0.380 0.000 1.141 377 T CB -0.524 67.842 68.868 -0.836 0.000 0.868 377 T HN 0.679 nan 8.240 nan 0.000 0.444 378 D N 1.319 121.589 120.400 -0.217 0.000 2.123 378 D HA -0.097 4.574 4.640 0.052 0.000 0.196 378 D C 1.913 178.077 176.300 -0.226 0.000 0.992 378 D CA 1.031 54.986 54.000 -0.074 0.000 0.833 378 D CB -0.397 40.500 40.800 0.162 0.000 0.954 378 D HN 0.283 nan 8.370 nan 0.000 0.455 379 D N -0.341 119.949 120.400 -0.182 0.000 2.144 379 D HA -0.098 4.573 4.640 0.052 0.000 0.199 379 D C 2.147 178.312 176.300 -0.225 0.000 0.984 379 D CA 0.431 54.307 54.000 -0.205 0.000 0.834 379 D CB -0.460 40.259 40.800 -0.135 0.000 0.955 379 D HN 0.198 nan 8.370 nan 0.000 0.465 380 c N 0.217 118.691 118.600 -0.211 0.000 2.429 380 c HA -0.050 4.551 4.570 0.052 0.000 0.277 380 c C 2.793 176.739 174.090 -0.239 0.000 1.262 380 c CA 0.028 56.231 56.329 -0.209 0.000 1.733 380 c CB -0.911 41.476 42.510 -0.205 0.000 2.010 380 c HN 0.345 nan 8.230 nan 0.000 0.483 381 I N 0.116 120.526 120.570 -0.266 0.000 2.208 381 I HA -0.188 4.014 4.170 0.052 0.000 0.245 381 I C 2.376 178.297 176.117 -0.327 0.000 1.097 381 I CA 1.383 62.526 61.300 -0.262 0.000 1.363 381 I CB -0.407 37.472 38.000 -0.202 0.000 1.051 381 I HN 0.148 nan 8.210 nan 0.000 0.413 382 V N 0.988 120.624 119.914 -0.464 0.000 2.343 382 V HA -0.273 3.879 4.120 0.052 0.000 0.247 382 V C 2.382 178.323 176.094 -0.254 0.000 1.051 382 V CA 1.641 63.679 62.300 -0.437 0.000 1.036 382 V CB -0.483 31.036 31.823 -0.508 0.000 0.654 382 V HN 0.367 nan 8.190 nan 0.000 0.451 383 L N -0.441 120.653 121.223 -0.215 0.000 2.042 383 L HA -0.189 4.182 4.340 0.052 0.000 0.210 383 L C 2.484 179.270 176.870 -0.141 0.000 1.076 383 L CA 1.304 56.050 54.840 -0.156 0.000 0.749 383 L CB -0.752 41.224 42.059 -0.139 0.000 0.893 383 L HN 0.214 nan 8.230 nan 0.000 0.432 384 V N 0.025 119.842 119.914 -0.161 0.000 2.343 384 V HA -0.290 3.861 4.120 0.052 0.000 0.247 384 V C 2.419 178.447 176.094 -0.110 0.000 1.051 384 V CA 1.631 63.849 62.300 -0.136 0.000 1.036 384 V CB -0.381 31.349 31.823 -0.154 0.000 0.654 384 V HN 0.342 nan 8.190 nan 0.000 0.451 385 L N -0.465 120.683 121.223 -0.125 0.000 2.046 385 L HA -0.201 4.170 4.340 0.052 0.000 0.208 385 L C 2.564 179.387 176.870 -0.077 0.000 1.077 385 L CA 1.683 56.466 54.840 -0.096 0.000 0.747 385 L CB -0.550 41.443 42.059 -0.111 0.000 0.896 385 L HN 0.287 nan 8.230 nan 0.000 0.432 386 K N -0.303 120.043 120.400 -0.090 0.000 2.362 386 K HA -0.022 4.329 4.320 0.052 0.000 0.200 386 K C 1.279 177.847 176.600 -0.055 0.000 1.046 386 K CA 0.758 57.004 56.287 -0.069 0.000 0.952 386 K CB -0.044 32.410 32.500 -0.077 0.000 0.753 386 K HN 0.486 nan 8.250 nan 0.000 0.466 387 G N 1.554 110.319 108.800 -0.058 0.000 2.141 387 G HA2 -0.271 3.721 3.960 0.052 0.000 0.242 387 G HA3 -0.271 3.721 3.960 0.052 0.000 0.242 387 G C 0.435 175.309 174.900 -0.044 0.000 0.982 387 G CA 0.420 45.494 45.100 -0.043 0.000 0.662 387 G HN 0.421 nan 8.290 nan 0.000 0.527 388 E N -0.259 119.907 120.200 -0.057 0.000 2.385 388 E HA 0.481 4.863 4.350 0.052 0.000 0.194 388 E C 1.345 177.911 176.600 -0.057 0.000 1.013 388 E CA 0.762 57.129 56.400 -0.054 0.000 0.866 388 E CB 0.333 29.998 29.700 -0.060 0.000 0.832 388 E HN 0.827 nan 8.360 nan 0.000 0.500 389 A N 0.146 122.922 122.820 -0.073 0.000 2.479 389 A HA 0.339 4.690 4.320 0.052 0.000 0.296 389 A C -0.404 177.131 177.584 -0.083 0.000 1.121 389 A CA -0.710 51.278 52.037 -0.081 0.000 0.743 389 A CB 1.340 20.268 19.000 -0.120 0.000 1.323 389 A HN -0.112 nan 8.150 nan 0.000 0.415 390 D N -0.171 120.183 120.400 -0.077 0.000 2.323 390 D HA 0.404 5.076 4.640 0.052 0.000 0.218 390 D C 0.576 176.791 176.300 -0.143 0.000 0.973 390 D CA 1.715 55.681 54.000 -0.056 0.000 0.890 390 D CB 0.747 41.570 40.800 0.039 0.000 1.011 390 D HN 0.828 nan 8.370 nan 0.000 0.499 391 A N 0.316 122.945 122.820 -0.318 0.000 2.608 391 A HA 0.651 5.002 4.320 0.052 0.000 0.292 391 A C -1.650 175.265 177.584 -1.115 0.000 1.066 391 A CA -0.759 50.948 52.037 -0.549 0.000 0.676 391 A CB 1.154 19.895 19.000 -0.433 0.000 1.277 391 A HN 0.141 nan 8.150 nan 0.000 0.413 392 L N -1.052 119.608 121.223 -0.940 0.000 2.775 392 L HA 0.792 5.164 4.340 0.052 0.000 0.263 392 L C -1.136 175.568 176.870 -0.277 0.000 1.017 392 L CA -0.946 53.341 54.840 -0.921 0.000 0.891 392 L CB 1.916 43.654 42.059 -0.535 0.000 1.482 392 L HN 0.644 nan 8.230 nan 0.000 0.410 393 N N 1.045 119.767 118.700 0.037 0.000 2.426 393 N HA 0.715 5.486 4.740 0.052 0.000 0.275 393 N C -1.578 174.004 175.510 0.119 0.000 1.019 393 N CA -0.230 52.929 53.050 0.181 0.000 0.941 393 N CB 1.125 39.739 38.487 0.212 0.000 1.123 393 N HN 0.710 nan 8.380 nan 0.000 0.486 394 L N 1.659 122.956 121.223 0.124 0.000 2.381 394 L HA 0.392 4.763 4.340 0.052 0.000 0.268 394 L C -0.090 176.753 176.870 -0.044 0.000 0.997 394 L CA -1.227 53.675 54.840 0.103 0.000 0.818 394 L CB 1.875 44.014 42.059 0.132 0.000 1.310 394 L HN 0.593 nan 8.230 nan 0.000 0.416 395 D N 1.183 121.426 120.400 -0.261 0.000 2.400 395 D HA 0.093 4.764 4.640 0.052 0.000 0.238 395 D C 1.352 177.647 176.300 -0.009 0.000 1.157 395 D CA 0.690 54.328 54.000 -0.603 0.000 0.889 395 D CB 1.633 42.166 40.800 -0.445 0.000 1.199 395 D HN 0.617 nan 8.370 nan 0.000 0.436 396 G N 2.071 110.975 108.800 0.172 0.000 2.505 396 G HA2 -0.295 3.696 3.960 0.052 0.000 0.220 396 G HA3 -0.295 3.696 3.960 0.052 0.000 0.220 396 G C 1.428 176.551 174.900 0.372 0.000 1.145 396 G CA 0.878 46.192 45.100 0.356 0.000 0.761 396 G HN 0.650 nan 8.290 nan 0.000 0.571 397 G N -0.364 108.567 108.800 0.219 0.000 2.442 397 G HA2 -0.179 3.813 3.960 0.052 0.000 0.219 397 G HA3 -0.179 3.813 3.960 0.052 0.000 0.219 397 G C 1.594 176.548 174.900 0.091 0.000 1.141 397 G CA 1.076 46.229 45.100 0.089 0.000 0.763 397 G HN 0.472 nan 8.290 nan 0.000 0.554 398 Y N 0.247 120.639 120.300 0.152 0.000 2.365 398 Y HA 0.248 4.831 4.550 0.054 0.000 0.293 398 Y C 2.642 178.610 175.900 0.113 0.000 1.119 398 Y CA -0.447 57.721 58.100 0.113 0.000 1.203 398 Y CB -0.278 38.218 38.460 0.059 0.000 1.026 398 Y HN 0.126 nan 8.280 nan 0.000 0.549 399 I N -1.086 119.659 120.570 0.292 0.000 2.264 399 I HA -0.373 3.828 4.170 0.052 0.000 0.248 399 I C 2.248 178.476 176.117 0.185 0.000 1.111 399 I CA 1.656 63.091 61.300 0.224 0.000 1.382 399 I CB -0.448 37.724 38.000 0.287 0.000 1.060 399 I HN 0.204 nan 8.210 nan 0.000 0.418 400 Y N 1.696 122.074 120.300 0.130 0.000 2.145 400 Y HA -0.303 4.280 4.550 0.054 0.000 0.286 400 Y C 2.734 178.588 175.900 -0.076 0.000 1.145 400 Y CA 2.323 60.461 58.100 0.063 0.000 1.148 400 Y CB -0.467 38.020 38.460 0.045 0.000 0.981 400 Y HN 0.038 nan 8.280 nan 0.000 0.507 401 T N 0.652 115.302 114.554 0.160 0.000 2.652 401 T HA -0.253 4.128 4.350 0.052 0.000 0.267 401 T C 2.076 176.750 174.700 -0.044 0.000 1.039 401 T CA 1.709 63.853 62.100 0.073 0.000 1.153 401 T CB -0.855 68.145 68.868 0.220 0.000 0.863 401 T HN 0.515 nan 8.240 nan 0.000 0.428 402 A N 1.247 124.057 122.820 -0.017 0.000 1.933 402 A HA 0.116 4.467 4.320 0.052 0.000 0.218 402 A C 2.624 180.067 177.584 -0.234 0.000 1.175 402 A CA 1.880 53.878 52.037 -0.065 0.000 0.628 402 A CB -1.324 17.659 19.000 -0.029 0.000 0.814 402 A HN 0.524 nan 8.150 nan 0.000 0.444 403 G N -0.219 108.284 108.800 -0.494 0.000 2.418 403 G HA2 -0.204 3.787 3.960 0.052 0.000 0.217 403 G HA3 -0.204 3.787 3.960 0.052 0.000 0.217 403 G C 1.578 175.893 174.900 -0.974 0.000 1.158 403 G CA 0.922 45.412 45.100 -1.017 0.000 0.771 403 G HN 0.551 nan 8.290 nan 0.000 0.545 404 K N -0.274 119.633 120.400 -0.821 0.000 2.280 404 K HA -0.048 4.303 4.320 0.052 0.000 0.202 404 K C 1.829 178.307 176.600 -0.204 0.000 1.047 404 K CA 0.822 56.856 56.287 -0.422 0.000 0.942 404 K CB -0.216 32.072 32.500 -0.355 0.000 0.739 404 K HN 0.340 nan 8.250 nan 0.000 0.457 405 c N 0.316 118.817 118.600 -0.165 0.000 2.754 405 c HA 0.238 4.839 4.570 0.052 0.000 0.276 405 c C 1.449 175.504 174.090 -0.059 0.000 1.264 405 c CA 0.120 56.416 56.329 -0.055 0.000 1.700 405 c CB -0.740 41.789 42.510 0.031 0.000 1.885 405 c HN 0.746 nan 8.230 nan 0.000 0.607 406 G N 0.668 109.411 108.800 -0.095 0.000 2.175 406 G HA2 -0.191 3.800 3.960 0.052 0.000 0.244 406 G HA3 -0.191 3.800 3.960 0.052 0.000 0.244 406 G C 0.036 174.911 174.900 -0.041 0.000 0.982 406 G CA -0.302 44.770 45.100 -0.047 0.000 0.641 406 G HN 0.490 nan 8.290 nan 0.000 0.527 407 L N 0.840 122.019 121.223 -0.073 0.000 2.436 407 L HA 0.624 4.995 4.340 0.052 0.000 0.265 407 L C 1.092 177.950 176.870 -0.020 0.000 1.168 407 L CA -0.595 54.215 54.840 -0.050 0.000 0.815 407 L CB 1.283 43.303 42.059 -0.065 0.000 1.109 407 L HN 0.302 nan 8.230 nan 0.000 0.462 408 V N -0.067 119.850 119.914 0.005 0.000 2.769 408 V HA 0.626 4.778 4.120 0.052 0.000 0.312 408 V C -2.563 173.539 176.094 0.014 0.000 1.061 408 V CA -2.388 59.936 62.300 0.039 0.000 0.931 408 V CB 1.575 33.427 31.823 0.049 0.000 1.010 408 V HN 0.547 nan 8.190 nan 0.000 0.433 409 P HA 0.315 nan 4.420 nan 0.000 0.276 409 P C 0.186 177.460 177.300 -0.043 0.000 1.230 409 P CA 0.008 63.052 63.100 -0.092 0.000 0.776 409 P CB 1.956 33.485 31.700 -0.286 0.000 0.888 410 V N 3.074 122.978 119.914 -0.016 0.000 2.911 410 V HA 0.238 4.389 4.120 0.052 0.000 0.237 410 V C 0.825 176.953 176.094 0.057 0.000 1.156 410 V CA 0.800 63.124 62.300 0.040 0.000 1.180 410 V CB -0.042 31.829 31.823 0.079 0.000 0.932 410 V HN 0.396 nan 8.190 nan 0.000 0.483 411 L N -0.539 120.729 121.223 0.075 0.000 2.466 411 L HA 0.807 5.178 4.340 0.052 0.000 0.258 411 L C -0.999 175.935 176.870 0.106 0.000 0.973 411 L CA -0.523 54.378 54.840 0.102 0.000 0.826 411 L CB 2.199 44.349 42.059 0.151 0.000 1.372 411 L HN 0.134 nan 8.230 nan 0.000 0.409 412 A N 1.204 124.092 122.820 0.115 0.000 2.337 412 A HA 0.613 4.964 4.320 0.052 0.000 0.329 412 A C -0.581 177.084 177.584 0.135 0.000 1.146 412 A CA -0.544 51.588 52.037 0.158 0.000 0.800 412 A CB 0.909 20.055 19.000 0.243 0.000 1.220 412 A HN 0.735 nan 8.150 nan 0.000 0.472 413 E N 0.973 121.270 120.200 0.163 0.000 2.452 413 E HA 0.019 4.400 4.350 0.052 0.000 0.261 413 E C -0.504 176.104 176.600 0.013 0.000 0.987 413 E CA 0.475 56.903 56.400 0.046 0.000 0.926 413 E CB 0.439 30.184 29.700 0.074 0.000 0.934 413 E HN 0.607 nan 8.360 nan 0.000 0.452 414 N N 1.882 120.531 118.700 -0.084 0.000 2.346 414 N HA 0.206 4.978 4.740 0.052 0.000 0.289 414 N C -0.974 174.460 175.510 -0.127 0.000 1.027 414 N CA -0.669 52.339 53.050 -0.071 0.000 0.864 414 N CB 1.124 39.574 38.487 -0.062 0.000 1.370 414 N HN 0.319 nan 8.380 nan 0.000 0.481 415 R N 1.007 121.444 120.500 -0.105 0.000 2.705 415 R HA 0.372 4.744 4.340 0.052 0.000 0.246 415 R C -0.315 175.925 176.300 -0.100 0.000 1.142 415 R CA -0.990 55.035 56.100 -0.126 0.000 1.114 415 R CB 0.516 30.735 30.300 -0.135 0.000 1.256 415 R HN 0.374 nan 8.270 nan 0.000 0.536 416 K N 0.297 120.635 120.400 -0.102 0.000 2.355 416 K HA 0.241 4.592 4.320 0.052 0.000 0.270 416 K C -0.677 175.874 176.600 -0.082 0.000 1.003 416 K CA -0.396 55.840 56.287 -0.084 0.000 0.957 416 K CB 0.803 33.253 32.500 -0.083 0.000 0.939 416 K HN 0.774 nan 8.250 nan 0.000 0.482 417 S N 0.046 115.709 115.700 -0.062 0.000 2.579 417 S HA 0.198 4.699 4.470 0.052 0.000 0.272 417 S C 0.587 175.159 174.600 -0.047 0.000 1.141 417 S CA -0.436 57.729 58.200 -0.058 0.000 0.843 417 S CB 1.569 64.749 63.200 -0.033 0.000 1.122 417 S HN 0.708 nan 8.310 nan 0.000 0.468 418 S N 0.790 116.457 115.700 -0.055 0.000 2.371 418 S HA 0.093 4.594 4.470 0.052 0.000 0.224 418 S C 0.832 175.411 174.600 -0.035 0.000 1.029 418 S CA 0.445 58.615 58.200 -0.049 0.000 0.978 418 S CB -0.452 62.712 63.200 -0.060 0.000 0.833 418 S HN 0.724 nan 8.310 nan 0.000 0.466 419 K N 0.927 121.309 120.400 -0.030 0.000 2.154 419 K HA 0.139 4.490 4.320 0.052 0.000 0.264 419 K C -0.680 175.945 176.600 0.042 0.000 1.008 419 K CA -0.153 56.114 56.287 -0.034 0.000 0.937 419 K CB 0.054 32.523 32.500 -0.052 0.000 1.002 419 K HN 0.525 nan 8.250 nan 0.000 0.469 420 H N -0.388 118.664 119.070 -0.030 0.000 2.819 420 H HA -0.149 4.438 4.556 0.051 0.000 0.315 420 H C 0.822 176.135 175.328 -0.026 0.000 1.242 420 H CA 0.789 56.822 56.048 -0.025 0.000 1.157 420 H CB -1.043 28.704 29.762 -0.024 0.000 1.451 420 H HN 0.658 nan 8.280 nan 0.000 0.430 421 S N -2.260 113.481 115.700 0.068 0.000 2.478 421 S HA -0.099 4.402 4.470 0.052 0.000 0.222 421 S C 2.204 176.822 174.600 0.030 0.000 1.008 421 S CA 0.504 58.724 58.200 0.033 0.000 0.928 421 S CB 0.291 63.493 63.200 0.003 0.000 0.781 421 S HN 0.493 nan 8.310 nan 0.000 0.518 422 S N 2.173 117.897 115.700 0.041 0.000 2.383 422 S HA 0.161 4.663 4.470 0.052 0.000 0.227 422 S C 0.850 175.471 174.600 0.034 0.000 1.026 422 S CA 0.071 58.289 58.200 0.031 0.000 0.981 422 S CB -0.912 62.306 63.200 0.029 0.000 0.818 422 S HN 0.488 nan 8.310 nan 0.000 0.472 423 L N 2.759 124.014 121.223 0.053 0.000 2.439 423 L HA 0.204 4.576 4.340 0.052 0.000 0.269 423 L C 0.093 176.967 176.870 0.008 0.000 1.179 423 L CA -0.481 54.375 54.840 0.027 0.000 0.828 423 L CB 0.162 42.230 42.059 0.014 0.000 1.106 423 L HN 0.204 nan 8.230 nan 0.000 0.467 424 D N 0.370 120.770 120.400 -0.000 0.000 2.400 424 D HA -0.075 4.596 4.640 0.052 0.000 0.238 424 D C 0.817 177.109 176.300 -0.014 0.000 1.157 424 D CA -0.098 53.899 54.000 -0.005 0.000 0.889 424 D CB 0.965 41.764 40.800 -0.002 0.000 1.199 424 D HN 0.673 nan 8.370 nan 0.000 0.436 425 c N 1.963 120.554 118.600 -0.016 0.000 2.401 425 c HA -0.171 4.430 4.570 0.052 0.000 0.276 425 c C 2.626 176.702 174.090 -0.023 0.000 1.233 425 c CA 0.627 56.941 56.329 -0.025 0.000 1.753 425 c CB -0.684 41.808 42.510 -0.030 0.000 2.029 425 c HN 0.543 nan 8.230 nan 0.000 0.478 426 V N 0.743 120.651 119.914 -0.010 0.000 2.594 426 V HA -0.142 4.010 4.120 0.052 0.000 0.253 426 V C 2.076 178.169 176.094 -0.002 0.000 1.069 426 V CA 1.955 64.256 62.300 0.002 0.000 1.082 426 V CB -0.514 31.317 31.823 0.014 0.000 0.680 426 V HN 0.620 nan 8.190 nan 0.000 0.469 427 L N -1.214 120.001 121.223 -0.014 0.000 2.616 427 L HA 0.222 4.593 4.340 0.052 0.000 0.229 427 L C 1.327 178.161 176.870 -0.059 0.000 1.110 427 L CA 0.052 54.878 54.840 -0.022 0.000 0.884 427 L CB 0.057 42.107 42.059 -0.015 0.000 1.115 427 L HN 0.118 nan 8.230 nan 0.000 0.481 428 R N 1.958 122.413 120.500 -0.075 0.000 2.438 428 R HA 0.224 4.596 4.340 0.052 0.000 0.287 428 R C -2.299 173.913 176.300 -0.147 0.000 1.077 428 R CA -1.603 54.408 56.100 -0.148 0.000 1.034 428 R CB 0.733 30.970 30.300 -0.105 0.000 0.993 428 R HN -0.170 nan 8.270 nan 0.000 0.459 429 P HA -0.001 nan 4.420 nan 0.000 0.268 429 P C -0.592 176.658 177.300 -0.084 0.000 1.205 429 P CA -0.030 62.982 63.100 -0.147 0.000 0.771 429 P CB 0.681 32.263 31.700 -0.197 0.000 0.858 430 T N -1.198 113.341 114.554 -0.025 0.000 2.898 430 T HA 0.173 4.554 4.350 0.052 0.000 0.301 430 T C 0.780 175.467 174.700 -0.023 0.000 1.049 430 T CA -0.197 61.902 62.100 -0.003 0.000 1.095 430 T CB 0.910 69.811 68.868 0.055 0.000 0.976 430 T HN 0.383 nan 8.240 nan 0.000 0.539 431 E N 0.731 120.918 120.200 -0.021 0.000 2.330 431 E HA 0.398 4.779 4.350 0.052 0.000 0.200 431 E C 1.000 177.560 176.600 -0.067 0.000 0.922 431 E CA 0.130 56.507 56.400 -0.039 0.000 0.935 431 E CB 0.270 29.950 29.700 -0.034 0.000 0.917 431 E HN 1.125 nan 8.360 nan 0.000 0.491 432 G N 0.856 109.631 108.800 -0.042 0.000 2.690 432 G HA2 -0.195 3.797 3.960 0.052 0.000 0.686 432 G HA3 -0.195 3.797 3.960 0.052 0.000 0.686 432 G C -0.861 174.000 174.900 -0.066 0.000 1.277 432 G CA -0.400 44.642 45.100 -0.096 0.000 0.799 432 G HN 0.196 nan 8.290 nan 0.000 0.613 433 Y N -1.533 118.696 120.300 -0.118 0.000 2.567 433 Y HA 0.841 5.419 4.550 0.048 0.000 0.333 433 Y C 0.330 176.136 175.900 -0.156 0.000 1.106 433 Y CA -1.926 56.089 58.100 -0.141 0.000 1.157 433 Y CB 1.306 39.679 38.460 -0.145 0.000 1.277 433 Y HN 0.539 nan 8.280 nan 0.000 0.490 434 L N 2.951 124.179 121.223 0.008 0.000 2.257 434 L HA 0.620 4.992 4.340 0.052 0.000 0.290 434 L C 0.101 177.017 176.870 0.078 0.000 1.044 434 L CA -1.086 53.700 54.840 -0.091 0.000 0.810 434 L CB 1.151 43.135 42.059 -0.125 0.000 1.193 434 L HN 0.910 nan 8.230 nan 0.000 0.425 435 A N 4.609 127.463 122.820 0.058 0.000 2.404 435 A HA 0.545 4.896 4.320 0.052 0.000 0.273 435 A C -0.014 177.679 177.584 0.181 0.000 1.144 435 A CA -0.349 51.784 52.037 0.160 0.000 0.806 435 A CB 0.343 19.408 19.000 0.108 0.000 1.080 435 A HN 0.578 nan 8.150 nan 0.000 0.509 436 V N -0.552 119.488 119.914 0.210 0.000 3.074 436 V HA 0.958 5.109 4.120 0.052 0.000 0.314 436 V C 0.054 176.299 176.094 0.252 0.000 1.117 436 V CA -0.578 61.843 62.300 0.202 0.000 1.014 436 V CB 1.554 33.470 31.823 0.156 0.000 1.057 436 V HN 1.531 nan 8.190 nan 0.000 0.438 437 A N 1.954 124.915 122.820 0.236 0.000 2.303 437 A HA 0.859 5.210 4.320 0.052 0.000 0.320 437 A C -0.649 176.978 177.584 0.073 0.000 1.192 437 A CA -0.625 51.502 52.037 0.150 0.000 0.821 437 A CB 1.271 20.482 19.000 0.351 0.000 1.188 437 A HN 1.332 nan 8.150 nan 0.000 0.492 438 V N 3.245 123.154 119.914 -0.009 0.000 2.555 438 V HA 0.685 4.836 4.120 0.052 0.000 0.302 438 V C 0.184 176.325 176.094 0.078 0.000 1.038 438 V CA -0.475 61.877 62.300 0.088 0.000 0.887 438 V CB 1.212 33.124 31.823 0.148 0.000 0.991 438 V HN 1.093 nan 8.190 nan 0.000 0.434 439 V N 1.509 121.512 119.914 0.149 0.000 3.126 439 V HA 0.772 4.924 4.120 0.052 0.000 0.314 439 V C -0.550 175.639 176.094 0.158 0.000 1.138 439 V CA -1.395 60.971 62.300 0.110 0.000 1.034 439 V CB 2.081 33.934 31.823 0.051 0.000 1.075 439 V HN 0.640 nan 8.190 nan 0.000 0.442 440 K N 1.411 121.821 120.400 0.017 0.000 2.322 440 K HA 0.306 4.657 4.320 0.052 0.000 0.283 440 K C 1.063 177.598 176.600 -0.108 0.000 1.042 440 K CA 0.174 56.366 56.287 -0.159 0.000 0.958 440 K CB 0.986 33.370 32.500 -0.193 0.000 0.984 440 K HN 0.829 nan 8.250 nan 0.000 0.473 441 K N 2.607 122.919 120.400 -0.146 0.000 2.113 441 K HA -0.235 4.117 4.320 0.052 0.000 0.208 441 K C 1.345 177.900 176.600 -0.075 0.000 1.047 441 K CA 1.816 58.053 56.287 -0.082 0.000 0.928 441 K CB -0.041 32.403 32.500 -0.092 0.000 0.716 441 K HN 0.682 nan 8.250 nan 0.000 0.446 442 A N 1.237 123.993 122.820 -0.106 0.000 2.070 442 A HA -0.115 4.237 4.320 0.052 0.000 0.220 442 A C 1.188 178.737 177.584 -0.058 0.000 1.159 442 A CA 0.857 52.846 52.037 -0.081 0.000 0.656 442 A CB -0.322 18.619 19.000 -0.097 0.000 0.800 442 A HN 0.302 nan 8.150 nan 0.000 0.453 443 N N 1.737 120.403 118.700 -0.055 0.000 3.050 443 N HA 0.088 4.860 4.740 0.052 0.000 0.289 443 N C -0.747 174.753 175.510 -0.017 0.000 1.209 443 N CA 0.092 53.121 53.050 -0.035 0.000 1.154 443 N CB -0.229 38.238 38.487 -0.033 0.000 1.444 443 N HN 0.542 nan 8.380 nan 0.000 0.529 444 E N -0.645 119.545 120.200 -0.016 0.000 2.390 444 E HA 0.263 4.645 4.350 0.052 0.000 0.261 444 E C 1.038 177.640 176.600 0.003 0.000 1.076 444 E CA 0.094 56.491 56.400 -0.006 0.000 0.905 444 E CB 0.516 30.211 29.700 -0.009 0.000 0.984 444 E HN 0.476 nan 8.360 nan 0.000 0.427 445 G N 1.647 110.454 108.800 0.013 0.000 2.175 445 G HA2 -0.295 3.697 3.960 0.052 0.000 0.265 445 G HA3 -0.295 3.697 3.960 0.052 0.000 0.265 445 G C -0.054 174.860 174.900 0.024 0.000 0.979 445 G CA 0.380 45.491 45.100 0.019 0.000 0.663 445 G HN 0.346 nan 8.290 nan 0.000 0.533 446 L N 2.561 123.800 121.223 0.027 0.000 2.315 446 L HA 0.708 5.079 4.340 0.052 0.000 0.283 446 L C 0.781 177.692 176.870 0.068 0.000 1.089 446 L CA 0.518 55.380 54.840 0.037 0.000 0.833 446 L CB 0.644 42.720 42.059 0.029 0.000 1.170 446 L HN 0.535 nan 8.230 nan 0.000 0.442 447 T N 0.775 115.381 114.554 0.087 0.000 2.831 447 T HA 0.183 4.564 4.350 0.052 0.000 0.287 447 T C 0.769 175.589 174.700 0.200 0.000 1.070 447 T CA -0.568 61.619 62.100 0.145 0.000 1.010 447 T CB 0.354 69.303 68.868 0.135 0.000 1.264 447 T HN 0.701 nan 8.240 nan 0.000 0.532 448 W N 1.336 122.696 121.300 0.100 0.000 2.308 448 W HA -0.188 4.496 4.660 0.040 0.000 0.301 448 W C 0.897 177.499 176.519 0.138 0.000 1.220 448 W CA 1.801 59.227 57.345 0.134 0.000 1.240 448 W CB -0.336 29.189 29.460 0.107 0.000 1.142 448 W HN 0.652 nan 8.180 nan 0.000 0.521 449 N N 0.100 118.897 118.700 0.161 0.000 2.461 449 N HA -0.085 4.686 4.740 0.052 0.000 0.188 449 N C 0.905 176.416 175.510 0.001 0.000 1.134 449 N CA 1.333 54.423 53.050 0.066 0.000 0.878 449 N CB -0.005 38.556 38.487 0.123 0.000 0.972 449 N HN 0.103 nan 8.380 nan 0.000 0.456 450 S N -0.781 114.913 115.700 -0.010 0.000 2.843 450 S HA 0.234 4.735 4.470 0.052 0.000 0.249 450 S C 1.079 175.642 174.600 -0.061 0.000 1.047 450 S CA -0.439 57.739 58.200 -0.036 0.000 1.042 450 S CB 0.038 63.233 63.200 -0.008 0.000 0.936 450 S HN -0.097 nan 8.310 nan 0.000 0.531 451 L N 1.785 122.957 121.223 -0.084 0.000 2.217 451 L HA 0.297 4.668 4.340 0.052 0.000 0.211 451 L C 1.314 178.024 176.870 -0.268 0.000 1.107 451 L CA 1.131 55.956 54.840 -0.024 0.000 0.783 451 L CB -0.662 41.439 42.059 0.070 0.000 0.919 451 L HN 0.390 nan 8.230 nan 0.000 0.442 452 K N 0.863 120.902 120.400 -0.602 0.000 2.511 452 K HA -0.130 4.222 4.320 0.052 0.000 0.280 452 K C 0.074 176.352 176.600 -0.537 0.000 1.008 452 K CA 0.585 56.225 56.287 -1.078 0.000 1.050 452 K CB 0.190 32.207 32.500 -0.805 0.000 0.889 452 K HN 0.189 nan 8.250 nan 0.000 0.484 453 D N 1.022 121.121 120.400 -0.502 0.000 3.046 453 D HA -0.162 4.510 4.640 0.052 0.000 0.210 453 D C -0.310 175.964 176.300 -0.043 0.000 1.124 453 D CA 1.252 55.136 54.000 -0.194 0.000 0.986 453 D CB -0.291 40.413 40.800 -0.159 0.000 1.118 453 D HN 0.477 nan 8.370 nan 0.000 0.416 454 K N 0.428 120.849 120.400 0.035 0.000 2.179 454 K HA 0.433 4.784 4.320 0.052 0.000 0.238 454 K C 0.793 177.533 176.600 0.234 0.000 1.033 454 K CA -0.270 56.094 56.287 0.129 0.000 0.926 454 K CB 0.705 33.285 32.500 0.134 0.000 1.151 454 K HN 0.006 nan 8.250 nan 0.000 0.492 455 K N 0.965 121.424 120.400 0.099 0.000 2.185 455 K HA 0.254 4.605 4.320 0.052 0.000 0.269 455 K C -0.293 176.230 176.600 -0.130 0.000 0.987 455 K CA -0.397 55.904 56.287 0.024 0.000 0.865 455 K CB 1.348 33.841 32.500 -0.011 0.000 1.090 455 K HN 0.665 nan 8.250 nan 0.000 0.450 456 S N 0.668 116.228 115.700 -0.234 0.000 2.568 456 S HA 0.560 5.062 4.470 0.052 0.000 0.302 456 S C -0.511 173.946 174.600 -0.239 0.000 1.082 456 S CA -0.872 57.059 58.200 -0.448 0.000 1.009 456 S CB 1.111 63.692 63.200 -1.031 0.000 1.069 456 S HN 0.594 nan 8.310 nan 0.000 0.500 457 c N 3.337 121.726 118.600 -0.352 0.000 2.340 457 c HA 0.654 5.255 4.570 0.052 0.000 0.323 457 c C -0.339 173.626 174.090 -0.209 0.000 1.260 457 c CA -0.592 55.623 56.329 -0.191 0.000 1.464 457 c CB -0.499 41.886 42.510 -0.209 0.000 2.156 457 c HN 0.898 nan 8.230 nan 0.000 0.476 458 H N 1.202 120.365 119.070 0.155 0.000 2.622 458 H HA 0.268 4.858 4.556 0.056 0.000 0.363 458 H C 0.946 176.343 175.328 0.114 0.000 1.151 458 H CA -0.075 56.113 56.048 0.232 0.000 1.184 458 H CB 2.049 32.007 29.762 0.327 0.000 1.643 458 H HN 0.697 nan 8.280 nan 0.000 0.531 459 T N 0.247 114.897 114.554 0.160 0.000 2.684 459 T HA 0.118 4.499 4.350 0.052 0.000 0.267 459 T C 0.843 175.466 174.700 -0.130 0.000 1.036 459 T CA 0.843 62.889 62.100 -0.091 0.000 1.148 459 T CB 0.162 68.875 68.868 -0.257 0.000 0.863 459 T HN 0.738 nan 8.240 nan 0.000 0.436 460 A N -0.448 122.378 122.820 0.009 0.000 2.571 460 A HA 0.538 4.890 4.320 0.052 0.000 0.296 460 A C -0.683 176.837 177.584 -0.107 0.000 1.005 460 A CA -0.825 51.226 52.037 0.024 0.000 0.682 460 A CB 0.606 19.692 19.000 0.144 0.000 1.292 460 A HN 0.321 nan 8.150 nan 0.000 0.420 461 V N 2.316 122.012 119.914 -0.363 0.000 2.814 461 V HA 0.235 4.386 4.120 0.052 0.000 0.307 461 V C 0.890 176.685 176.094 -0.498 0.000 1.089 461 V CA 2.055 63.804 62.300 -0.918 0.000 1.212 461 V CB 0.430 31.696 31.823 -0.928 0.000 0.912 461 V HN 1.114 nan 8.190 nan 0.000 0.497 462 D N 1.191 121.278 120.400 -0.520 0.000 2.911 462 D HA -0.141 4.530 4.640 0.052 0.000 0.199 462 D C 0.505 176.660 176.300 -0.242 0.000 1.041 462 D CA 1.148 55.034 54.000 -0.189 0.000 1.013 462 D CB -0.553 40.173 40.800 -0.124 0.000 1.093 462 D HN 0.699 nan 8.370 nan 0.000 0.431 463 R N -0.111 120.294 120.500 -0.159 0.000 2.573 463 R HA 0.516 4.888 4.340 0.052 0.000 0.272 463 R C 1.504 177.849 176.300 0.075 0.000 1.009 463 R CA -0.187 55.809 56.100 -0.174 0.000 1.059 463 R CB 0.798 30.990 30.300 -0.180 0.000 1.112 463 R HN -0.096 nan 8.270 nan 0.000 0.517 464 T N 1.080 115.709 114.554 0.125 0.000 2.588 464 T HA -0.191 4.191 4.350 0.052 0.000 0.261 464 T C 1.775 176.577 174.700 0.169 0.000 1.069 464 T CA 1.850 64.055 62.100 0.174 0.000 1.172 464 T CB -0.225 68.690 68.868 0.078 0.000 0.863 464 T HN 0.733 nan 8.240 nan 0.000 0.408 465 A N 0.994 123.971 122.820 0.263 0.000 1.968 465 A HA 0.241 4.592 4.320 0.052 0.000 0.217 465 A C 2.513 180.265 177.584 0.281 0.000 1.169 465 A CA 1.614 53.827 52.037 0.293 0.000 0.638 465 A CB -1.061 18.221 19.000 0.469 0.000 0.812 465 A HN 0.532 nan 8.150 nan 0.000 0.446 466 G N -2.900 106.056 108.800 0.260 0.000 2.551 466 G HA2 0.008 4.000 3.960 0.052 0.000 0.216 466 G HA3 0.008 4.000 3.960 0.052 0.000 0.216 466 G C 1.202 176.362 174.900 0.435 0.000 1.137 466 G CA 0.884 46.179 45.100 0.324 0.000 0.798 466 G HN 0.617 nan 8.290 nan 0.000 0.536 467 W N -0.468 120.860 121.300 0.048 0.000 5.276 467 W HA 0.074 4.767 4.660 0.055 0.000 0.176 467 W C 1.358 177.813 176.519 -0.106 0.000 1.298 467 W CA 0.121 57.434 57.345 -0.052 0.000 2.054 467 W CB -0.234 29.160 29.460 -0.111 0.000 0.717 467 W HN 0.034 nan 8.180 nan 0.000 1.057 468 N N 1.617 120.374 118.700 0.095 0.000 2.120 468 N HA -0.160 4.611 4.740 0.052 0.000 0.188 468 N C 1.491 176.963 175.510 -0.063 0.000 1.024 468 N CA 1.995 55.042 53.050 -0.006 0.000 0.852 468 N CB -0.531 38.041 38.487 0.141 0.000 1.003 468 N HN 0.098 nan 8.380 nan 0.000 0.424 469 I N 1.568 122.137 120.570 -0.002 0.000 2.162 469 I HA -0.095 4.106 4.170 0.052 0.000 0.238 469 I C -0.665 175.394 176.117 -0.096 0.000 1.076 469 I CA 1.021 62.312 61.300 -0.016 0.000 1.353 469 I CB -2.295 35.710 38.000 0.009 0.000 1.063 469 I HN 0.061 nan 8.210 nan 0.000 0.408 470 P HA -0.122 nan 4.420 nan 0.000 0.217 470 P C 1.852 178.960 177.300 -0.320 0.000 1.151 470 P CA 1.466 64.419 63.100 -0.244 0.000 0.828 470 P CB -0.083 31.153 31.700 -0.774 0.000 0.788 471 M N -0.730 118.550 119.600 -0.534 0.000 2.288 471 M HA 0.062 4.574 4.480 0.052 0.000 0.266 471 M C 2.365 178.418 176.300 -0.413 0.000 1.072 471 M CA 1.398 56.309 55.300 -0.650 0.000 1.132 471 M CB -2.178 29.649 32.600 -1.288 0.000 1.386 471 M HN -0.027 nan 8.290 nan 0.000 0.432 472 G N 0.761 109.376 108.800 -0.308 0.000 2.421 472 G HA2 -0.167 3.825 3.960 0.052 0.000 0.216 472 G HA3 -0.167 3.825 3.960 0.052 0.000 0.216 472 G C 1.685 176.521 174.900 -0.107 0.000 1.171 472 G CA 0.537 45.535 45.100 -0.171 0.000 0.775 472 G HN 0.399 nan 8.290 nan 0.000 0.543 473 L N -0.023 121.158 121.223 -0.070 0.000 2.042 473 L HA -0.051 4.320 4.340 0.052 0.000 0.210 473 L C 2.854 179.732 176.870 0.013 0.000 1.076 473 L CA 0.830 55.679 54.840 0.015 0.000 0.749 473 L CB -0.348 41.774 42.059 0.105 0.000 0.893 473 L HN 0.191 nan 8.230 nan 0.000 0.432 474 I N -1.243 119.262 120.570 -0.108 0.000 2.315 474 I HA -0.227 3.975 4.170 0.052 0.000 0.248 474 I C 2.414 178.368 176.117 -0.271 0.000 1.117 474 I CA 0.724 61.824 61.300 -0.333 0.000 1.404 474 I CB -0.133 37.409 38.000 -0.763 0.000 1.071 474 I HN -0.014 nan 8.210 nan 0.000 0.419 475 V N 1.177 120.982 119.914 -0.182 0.000 2.295 475 V HA -0.295 3.856 4.120 0.052 0.000 0.246 475 V C 2.179 178.240 176.094 -0.056 0.000 1.049 475 V CA 2.039 64.288 62.300 -0.086 0.000 1.024 475 V CB -0.776 31.031 31.823 -0.026 0.000 0.648 475 V HN 0.441 nan 8.190 nan 0.000 0.447 476 N N 0.019 118.692 118.700 -0.046 0.000 2.069 476 N HA -0.201 4.571 4.740 0.052 0.000 0.191 476 N C 1.923 177.428 175.510 -0.008 0.000 1.031 476 N CA 1.567 54.605 53.050 -0.020 0.000 0.852 476 N CB -0.376 38.103 38.487 -0.014 0.000 1.018 476 N HN 0.582 nan 8.380 nan 0.000 0.423 477 Q N -0.726 119.073 119.800 -0.001 0.000 2.119 477 Q HA -0.063 4.308 4.340 0.052 0.000 0.201 477 Q C 1.738 177.742 176.000 0.007 0.000 0.972 477 Q CA 1.731 57.548 55.803 0.025 0.000 0.847 477 Q CB -0.144 28.642 28.738 0.081 0.000 0.903 477 Q HN 0.592 nan 8.270 nan 0.000 0.433 478 T N -3.550 110.988 114.554 -0.028 0.000 3.100 478 T HA 0.175 4.556 4.350 0.052 0.000 0.253 478 T C 1.322 176.021 174.700 -0.002 0.000 1.118 478 T CA 0.340 62.436 62.100 -0.006 0.000 1.058 478 T CB 0.123 68.986 68.868 -0.009 0.000 0.953 478 T HN 0.393 nan 8.240 nan 0.000 0.515 479 G N 0.811 109.606 108.800 -0.009 0.000 2.390 479 G HA2 -0.180 3.811 3.960 0.052 0.000 0.299 479 G HA3 -0.180 3.811 3.960 0.052 0.000 0.299 479 G C -0.005 174.891 174.900 -0.007 0.000 1.002 479 G CA 0.524 45.621 45.100 -0.005 0.000 0.979 479 G HN 1.076 nan 8.290 nan 0.000 0.513 480 S N -2.236 113.456 115.700 -0.012 0.000 2.541 480 S HA 0.478 4.979 4.470 0.052 0.000 0.271 480 S C 0.777 175.366 174.600 -0.018 0.000 1.133 480 S CA 0.029 58.220 58.200 -0.015 0.000 0.876 480 S CB 1.216 64.408 63.200 -0.013 0.000 1.105 480 S HN 0.608 nan 8.310 nan 0.000 0.470 481 c N 3.335 121.913 118.600 -0.037 0.000 2.673 481 c HA 0.469 5.070 4.570 0.052 0.000 0.274 481 c C 1.699 175.649 174.090 -0.234 0.000 1.276 481 c CA 0.312 56.608 56.329 -0.055 0.000 1.701 481 c CB -1.656 40.828 42.510 -0.042 0.000 1.836 481 c HN 0.822 nan 8.230 nan 0.000 0.596 482 A N 0.844 123.557 122.820 -0.179 0.000 3.117 482 A HA 0.346 4.697 4.320 0.052 0.000 0.255 482 A C 1.062 178.542 177.584 -0.173 0.000 1.583 482 A CA -0.383 51.514 52.037 -0.233 0.000 1.234 482 A CB -1.075 17.861 19.000 -0.106 0.000 1.076 482 A HN 0.714 nan 8.150 nan 0.000 0.653 483 F N 0.196 120.144 119.950 -0.004 0.000 2.408 483 F HA -0.155 4.403 4.527 0.053 0.000 0.300 483 F C 1.616 177.466 175.800 0.083 0.000 1.090 483 F CA 0.819 58.795 58.000 -0.039 0.000 1.427 483 F CB -0.334 38.571 39.000 -0.159 0.000 1.070 483 F HN 0.468 nan 8.300 nan 0.000 0.549 484 D N 0.780 121.202 120.400 0.036 0.000 2.363 484 D HA -0.147 4.525 4.640 0.052 0.000 0.220 484 D C 1.067 177.456 176.300 0.149 0.000 0.994 484 D CA 0.758 54.873 54.000 0.193 0.000 0.890 484 D CB -0.408 40.413 40.800 0.035 0.000 0.906 484 D HN 0.578 nan 8.370 nan 0.000 0.530 485 E N -1.428 118.830 120.200 0.097 0.000 2.526 485 E HA 0.120 4.501 4.350 0.052 0.000 0.208 485 E C 0.784 177.427 176.600 0.071 0.000 0.997 485 E CA -0.428 56.015 56.400 0.071 0.000 0.961 485 E CB 0.133 29.843 29.700 0.016 0.000 1.030 485 E HN 0.101 nan 8.360 nan 0.000 0.483 486 F N 0.518 120.427 119.950 -0.069 0.000 2.098 486 F HA 0.052 4.606 4.527 0.046 0.000 0.294 486 F C 0.380 175.993 175.800 -0.311 0.000 1.107 486 F CA 0.948 58.796 58.000 -0.254 0.000 1.234 486 F CB 0.265 39.010 39.000 -0.424 0.000 1.002 486 F HN -0.189 nan 8.300 nan 0.000 0.472 487 F N 0.417 120.470 119.950 0.171 0.000 2.375 487 F HA 0.207 4.761 4.527 0.045 0.000 0.333 487 F C 1.771 177.597 175.800 0.043 0.000 1.104 487 F CA -0.066 57.980 58.000 0.076 0.000 1.149 487 F CB 0.880 40.023 39.000 0.239 0.000 1.190 487 F HN -0.059 nan 8.300 nan 0.000 0.533 488 S N 0.934 116.747 115.700 0.188 0.000 2.355 488 S HA -0.041 4.460 4.470 0.052 0.000 0.222 488 S C 0.261 174.944 174.600 0.138 0.000 1.031 488 S CA 0.719 58.983 58.200 0.107 0.000 0.993 488 S CB -0.238 62.995 63.200 0.055 0.000 0.859 488 S HN 0.729 nan 8.310 nan 0.000 0.453 489 Q N -0.379 119.520 119.800 0.166 0.000 2.377 489 Q HA 0.713 5.084 4.340 0.052 0.000 0.279 489 Q C -1.637 174.457 176.000 0.156 0.000 1.049 489 Q CA -0.542 55.346 55.803 0.140 0.000 0.825 489 Q CB 2.552 31.340 28.738 0.083 0.000 1.401 489 Q HN 0.288 nan 8.270 nan 0.000 0.404 490 S N 0.145 115.943 115.700 0.163 0.000 2.618 490 S HA 0.532 5.033 4.470 0.052 0.000 0.277 490 S C -1.551 173.144 174.600 0.157 0.000 1.138 490 S CA -0.613 57.694 58.200 0.179 0.000 0.844 490 S CB 1.864 65.243 63.200 0.298 0.000 1.127 490 S HN 0.713 nan 8.310 nan 0.000 0.474 491 c N 2.534 121.239 118.600 0.175 0.000 2.291 491 c HA 0.829 5.430 4.570 0.052 0.000 0.322 491 c C -0.046 174.199 174.090 0.259 0.000 1.205 491 c CA -0.266 56.172 56.329 0.182 0.000 1.495 491 c CB -1.292 41.309 42.510 0.151 0.000 2.127 491 c HN 0.863 nan 8.230 nan 0.000 0.452 492 A N 7.986 130.919 122.820 0.188 0.000 2.709 492 A HA 0.638 4.989 4.320 0.052 0.000 0.332 492 A C -2.788 174.810 177.584 0.023 0.000 1.241 492 A CA -1.123 50.978 52.037 0.107 0.000 0.782 492 A CB 0.250 19.224 19.000 -0.044 0.000 1.109 492 A HN 0.696 nan 8.150 nan 0.000 0.472 493 P HA 0.244 nan 4.420 nan 0.000 0.262 493 P C 1.215 178.533 177.300 0.031 0.000 1.182 493 P CA 2.236 65.407 63.100 0.118 0.000 0.761 493 P CB 0.781 32.659 31.700 0.298 0.000 0.795 494 G N 1.404 110.207 108.800 0.005 0.000 2.213 494 G HA2 -0.107 3.884 3.960 0.052 0.000 0.226 494 G HA3 -0.107 3.884 3.960 0.052 0.000 0.226 494 G C 0.431 175.281 174.900 -0.084 0.000 0.992 494 G CA 0.022 45.098 45.100 -0.039 0.000 0.632 494 G HN 0.829 nan 8.290 nan 0.000 0.511 495 A N -0.045 122.719 122.820 -0.092 0.000 2.240 495 A HA 0.612 4.964 4.320 0.052 0.000 0.292 495 A C 0.281 177.863 177.584 -0.003 0.000 1.121 495 A CA 0.537 52.537 52.037 -0.062 0.000 0.851 495 A CB 0.292 19.261 19.000 -0.052 0.000 1.167 495 A HN 0.551 nan 8.150 nan 0.000 0.503 496 D N -0.327 120.086 120.400 0.022 0.000 2.382 496 D HA 0.221 4.893 4.640 0.052 0.000 0.259 496 D C -1.759 174.562 176.300 0.035 0.000 1.224 496 D CA -1.576 52.441 54.000 0.028 0.000 0.894 496 D CB 0.848 41.668 40.800 0.035 0.000 1.127 496 D HN 0.034 nan 8.370 nan 0.000 0.487 497 P HA -0.148 nan 4.420 nan 0.000 0.218 497 P C 0.475 177.798 177.300 0.038 0.000 1.146 497 P CA 1.453 64.573 63.100 0.033 0.000 0.813 497 P CB 0.174 31.889 31.700 0.024 0.000 0.778 498 K N -0.751 119.670 120.400 0.035 0.000 2.400 498 K HA 0.084 4.435 4.320 0.052 0.000 0.194 498 K C 1.050 177.676 176.600 0.043 0.000 1.033 498 K CA 0.177 56.484 56.287 0.035 0.000 1.021 498 K CB -0.076 32.441 32.500 0.028 0.000 0.808 498 K HN 0.225 nan 8.250 nan 0.000 0.505 499 S N 1.151 116.882 115.700 0.052 0.000 2.632 499 S HA 0.106 4.607 4.470 0.052 0.000 0.267 499 S C 1.215 175.864 174.600 0.081 0.000 1.276 499 S CA -0.879 57.360 58.200 0.066 0.000 0.998 499 S CB 1.329 64.576 63.200 0.078 0.000 0.953 499 S HN 0.293 nan 8.310 nan 0.000 0.547 500 R N 0.622 121.178 120.500 0.093 0.000 2.193 500 R HA -0.010 4.361 4.340 0.052 0.000 0.229 500 R C 1.528 177.913 176.300 0.143 0.000 1.110 500 R CA 1.124 57.289 56.100 0.109 0.000 0.988 500 R CB -1.037 29.330 30.300 0.111 0.000 0.871 500 R HN 0.690 nan 8.270 nan 0.000 0.458 501 L N 0.271 121.590 121.223 0.160 0.000 2.362 501 L HA -0.078 4.293 4.340 0.052 0.000 0.219 501 L C 1.449 178.402 176.870 0.137 0.000 1.134 501 L CA 0.550 55.499 54.840 0.183 0.000 0.807 501 L CB -0.002 42.177 42.059 0.200 0.000 0.927 501 L HN 0.318 nan 8.230 nan 0.000 0.447 502 c N -1.431 117.234 118.600 0.109 0.000 3.183 502 c HA 0.327 4.929 4.570 0.052 0.000 0.285 502 c C 2.630 176.776 174.090 0.095 0.000 1.313 502 c CA -0.148 56.239 56.329 0.096 0.000 1.711 502 c CB -0.343 42.209 42.510 0.072 0.000 2.135 502 c HN 0.525 nan 8.230 nan 0.000 0.651 503 A N 0.676 123.552 122.820 0.093 0.000 1.972 503 A HA -0.088 4.263 4.320 0.052 0.000 0.219 503 A C 1.705 179.337 177.584 0.080 0.000 1.169 503 A CA 1.641 53.726 52.037 0.079 0.000 0.635 503 A CB -0.259 18.786 19.000 0.074 0.000 0.810 503 A HN 0.440 nan 8.150 nan 0.000 0.446 504 L N -0.661 120.614 121.223 0.088 0.000 2.529 504 L HA 0.140 4.511 4.340 0.052 0.000 0.223 504 L C 0.760 177.726 176.870 0.159 0.000 1.113 504 L CA -0.158 54.728 54.840 0.077 0.000 0.861 504 L CB -0.923 41.145 42.059 0.015 0.000 1.012 504 L HN 0.334 nan 8.230 nan 0.000 0.461 505 c N -0.470 118.238 118.600 0.181 0.000 2.657 505 c HA 0.406 5.007 4.570 0.052 0.000 0.404 505 c C 1.804 176.003 174.090 0.181 0.000 1.291 505 c CA 0.097 56.575 56.329 0.250 0.000 2.218 505 c CB 0.608 43.219 42.510 0.168 0.000 2.687 505 c HN 0.554 nan 8.230 nan 0.000 0.634 506 A N 1.492 124.377 122.820 0.108 0.000 2.259 506 A HA 0.578 4.929 4.320 0.052 0.000 0.213 506 A C 1.161 178.716 177.584 -0.047 0.000 1.209 506 A CA 1.019 53.056 52.037 0.001 0.000 0.910 506 A CB -0.709 18.206 19.000 -0.141 0.000 0.946 506 A HN 2.073 nan 8.150 nan 0.000 0.497 507 G N 0.817 109.587 108.800 -0.050 0.000 2.593 507 G HA2 -0.127 3.864 3.960 0.052 0.000 0.237 507 G HA3 -0.127 3.864 3.960 0.052 0.000 0.237 507 G C -0.201 174.652 174.900 -0.079 0.000 1.312 507 G CA 0.284 45.356 45.100 -0.047 0.000 0.896 507 G HN 1.025 nan 8.290 nan 0.000 0.574 508 D N -0.535 119.832 120.400 -0.056 0.000 2.530 508 D HA 0.353 5.025 4.640 0.052 0.000 0.282 508 D C 1.610 177.880 176.300 -0.049 0.000 1.204 508 D CA 0.523 54.490 54.000 -0.055 0.000 1.093 508 D CB -0.175 40.603 40.800 -0.038 0.000 1.154 508 D HN 0.615 nan 8.370 nan 0.000 0.593 509 D N -1.175 119.204 120.400 -0.035 0.000 2.265 509 D HA -0.235 4.436 4.640 0.052 0.000 0.208 509 D C 0.859 177.149 176.300 -0.018 0.000 0.977 509 D CA 1.144 55.129 54.000 -0.024 0.000 0.871 509 D CB -0.132 40.661 40.800 -0.012 0.000 0.925 509 D HN 0.544 nan 8.370 nan 0.000 0.485 510 Q N -0.682 119.108 119.800 -0.017 0.000 2.194 510 Q HA 0.317 4.688 4.340 0.052 0.000 0.214 510 Q C 0.938 176.931 176.000 -0.011 0.000 0.838 510 Q CA 0.263 56.059 55.803 -0.011 0.000 0.972 510 Q CB 1.185 29.918 28.738 -0.008 0.000 1.131 510 Q HN 0.430 nan 8.270 nan 0.000 0.498 511 G N 1.350 110.140 108.800 -0.018 0.000 2.148 511 G HA2 -0.273 3.719 3.960 0.052 0.000 0.254 511 G HA3 -0.273 3.719 3.960 0.052 0.000 0.254 511 G C 0.105 174.998 174.900 -0.011 0.000 0.981 511 G CA 0.060 45.151 45.100 -0.014 0.000 0.670 511 G HN 0.257 nan 8.290 nan 0.000 0.528 512 L N -0.378 120.836 121.223 -0.014 0.000 2.439 512 L HA 0.512 4.883 4.340 0.052 0.000 0.259 512 L C 0.970 177.830 176.870 -0.018 0.000 1.129 512 L CA -0.176 54.657 54.840 -0.013 0.000 0.803 512 L CB 0.583 42.634 42.059 -0.014 0.000 1.161 512 L HN 0.090 nan 8.230 nan 0.000 0.462 513 D N 0.435 120.826 120.400 -0.016 0.000 2.907 513 D HA -0.173 4.499 4.640 0.052 0.000 0.226 513 D C 0.236 176.528 176.300 -0.014 0.000 1.141 513 D CA 0.884 54.871 54.000 -0.021 0.000 0.779 513 D CB -0.547 40.233 40.800 -0.033 0.000 1.095 513 D HN 0.457 nan 8.370 nan 0.000 0.430 514 K N 0.026 120.425 120.400 -0.002 0.000 2.453 514 K HA 0.129 4.480 4.320 0.052 0.000 0.280 514 K C 0.902 177.516 176.600 0.023 0.000 1.045 514 K CA 0.655 56.950 56.287 0.014 0.000 1.059 514 K CB 0.247 32.760 32.500 0.022 0.000 0.901 514 K HN 0.490 nan 8.250 nan 0.000 0.475 515 c N 2.524 121.148 118.600 0.041 0.000 4.497 515 c HA -0.181 4.420 4.570 0.052 0.000 0.268 515 c C 0.545 174.656 174.090 0.034 0.000 1.343 515 c CA 0.378 56.741 56.329 0.056 0.000 1.742 515 c CB -2.609 39.932 42.510 0.052 0.000 1.450 515 c HN 0.694 nan 8.230 nan 0.000 0.733 516 V N -0.325 119.590 119.914 0.002 0.000 2.655 516 V HA 0.459 4.610 4.120 0.052 0.000 0.300 516 V C -1.188 174.870 176.094 -0.060 0.000 1.044 516 V CA -0.450 61.828 62.300 -0.036 0.000 1.095 516 V CB 0.683 32.464 31.823 -0.069 0.000 0.952 516 V HN 0.396 nan 8.190 nan 0.000 0.485 517 P HA 0.261 nan 4.420 nan 0.000 0.220 517 P C -0.980 175.999 177.300 -0.535 0.000 1.806 517 P CA 0.145 63.200 63.100 -0.075 0.000 0.976 517 P CB -0.606 31.152 31.700 0.097 0.000 1.952 518 N N -1.623 116.566 118.700 -0.851 0.000 2.934 518 N HA 0.121 4.892 4.740 0.052 0.000 0.253 518 N C 0.560 175.581 175.510 -0.815 0.000 1.466 518 N CA -0.764 51.709 53.050 -0.961 0.000 0.858 518 N CB 0.066 38.317 38.487 -0.394 0.000 1.459 518 N HN -0.199 nan 8.380 nan 0.000 0.532 519 S N -0.815 114.635 115.700 -0.418 0.000 2.547 519 S HA -0.064 4.438 4.470 0.052 0.000 0.235 519 S C 0.977 175.555 174.600 -0.037 0.000 0.980 519 S CA 0.403 58.571 58.200 -0.054 0.000 0.941 519 S CB -0.483 62.767 63.200 0.084 0.000 0.763 519 S HN 0.568 nan 8.310 nan 0.000 0.532 520 K N 0.929 121.275 120.400 -0.090 0.000 2.152 520 K HA -0.063 4.288 4.320 0.052 0.000 0.206 520 K C 0.847 177.413 176.600 -0.056 0.000 1.048 520 K CA 1.196 57.447 56.287 -0.060 0.000 0.933 520 K CB -0.206 32.254 32.500 -0.067 0.000 0.721 520 K HN 0.517 nan 8.250 nan 0.000 0.447 521 E N 2.212 122.378 120.200 -0.057 0.000 2.351 521 E HA -0.062 4.319 4.350 0.052 0.000 0.266 521 E C 0.691 177.270 176.600 -0.034 0.000 1.031 521 E CA 0.263 56.648 56.400 -0.025 0.000 0.911 521 E CB 1.046 30.770 29.700 0.039 0.000 0.986 521 E HN 0.005 nan 8.360 nan 0.000 0.446 522 K N 3.614 123.905 120.400 -0.182 0.000 2.089 522 K HA -0.222 4.129 4.320 0.052 0.000 0.210 522 K C 0.186 176.575 176.600 -0.353 0.000 1.048 522 K CA 1.541 57.605 56.287 -0.372 0.000 0.926 522 K CB -0.119 31.962 32.500 -0.698 0.000 0.714 522 K HN 0.633 nan 8.250 nan 0.000 0.448 523 Y N -0.683 119.623 120.300 0.011 0.000 2.683 523 Y HA 0.140 4.723 4.550 0.055 0.000 0.297 523 Y C -0.314 175.630 175.900 0.072 0.000 1.147 523 Y CA -1.022 57.075 58.100 -0.004 0.000 1.274 523 Y CB -0.647 37.799 38.460 -0.023 0.000 1.143 523 Y HN 0.051 nan 8.280 nan 0.000 0.527 524 Y N 1.094 121.447 120.300 0.088 0.000 2.304 524 Y HA 0.535 5.119 4.550 0.056 0.000 0.327 524 Y C 0.877 176.828 175.900 0.084 0.000 1.209 524 Y CA 0.459 58.608 58.100 0.081 0.000 1.299 524 Y CB 0.423 38.913 38.460 0.050 0.000 1.249 524 Y HN 0.413 nan 8.280 nan 0.000 0.519 525 G N 3.654 111.926 108.800 -0.880 0.000 2.796 525 G HA2 -0.325 3.666 3.960 0.052 0.000 0.571 525 G HA3 -0.325 3.666 3.960 0.052 0.000 0.571 525 G C -0.225 174.528 174.900 -0.245 0.000 1.370 525 G CA -0.019 44.642 45.100 -0.731 0.000 0.856 525 G HN 0.744 nan 8.290 nan 0.000 0.538 526 Y N 0.277 120.540 120.300 -0.061 0.000 2.114 526 Y HA -0.132 4.448 4.550 0.051 0.000 0.282 526 Y C 3.460 179.412 175.900 0.088 0.000 1.165 526 Y CA 2.722 60.830 58.100 0.014 0.000 1.148 526 Y CB -0.989 37.462 38.460 -0.016 0.000 0.972 526 Y HN 0.611 nan 8.280 nan 0.000 0.504 527 T N -0.747 113.977 114.554 0.284 0.000 2.737 527 T HA -0.106 4.275 4.350 0.052 0.000 0.265 527 T C 2.282 177.105 174.700 0.205 0.000 1.038 527 T CA 1.320 63.614 62.100 0.323 0.000 1.144 527 T CB -0.983 68.090 68.868 0.341 0.000 0.866 527 T HN 0.563 nan 8.240 nan 0.000 0.434 528 G N 1.293 110.170 108.800 0.128 0.000 2.446 528 G HA2 -0.101 3.890 3.960 0.052 0.000 0.217 528 G HA3 -0.101 3.890 3.960 0.052 0.000 0.217 528 G C 1.839 176.805 174.900 0.110 0.000 1.168 528 G CA 0.965 46.120 45.100 0.091 0.000 0.771 528 G HN 0.575 nan 8.290 nan 0.000 0.551 529 A N 0.122 123.001 122.820 0.097 0.000 1.933 529 A HA 0.084 4.435 4.320 0.052 0.000 0.218 529 A C 2.183 179.796 177.584 0.049 0.000 1.175 529 A CA 1.562 53.635 52.037 0.060 0.000 0.628 529 A CB -0.518 18.531 19.000 0.082 0.000 0.814 529 A HN 0.388 nan 8.150 nan 0.000 0.444 530 F N 0.491 120.433 119.950 -0.013 0.000 2.186 530 F HA -0.075 4.478 4.527 0.044 0.000 0.299 530 F C 2.295 178.059 175.800 -0.060 0.000 1.090 530 F CA 1.637 59.628 58.000 -0.014 0.000 1.307 530 F CB -0.213 38.823 39.000 0.060 0.000 1.019 530 F HN 0.211 nan 8.300 nan 0.000 0.489 531 R N -0.476 119.829 120.500 -0.325 0.000 2.092 531 R HA -0.204 4.168 4.340 0.052 0.000 0.231 531 R C 2.588 178.651 176.300 -0.394 0.000 1.119 531 R CA 1.540 57.213 56.100 -0.712 0.000 0.970 531 R CB -1.189 28.373 30.300 -1.230 0.000 0.864 531 R HN 0.520 nan 8.270 nan 0.000 0.440 532 c N 0.675 119.039 118.600 -0.394 0.000 2.413 532 c HA -0.105 4.497 4.570 0.052 0.000 0.277 532 c C 2.511 176.341 174.090 -0.433 0.000 1.265 532 c CA 0.933 56.829 56.329 -0.722 0.000 1.752 532 c CB -1.047 41.023 42.510 -0.734 0.000 1.998 532 c HN 0.647 nan 8.230 nan 0.000 0.489 533 L N 1.898 122.921 121.223 -0.333 0.000 2.068 533 L HA 0.244 4.615 4.340 0.052 0.000 0.204 533 L C 2.703 179.461 176.870 -0.186 0.000 1.076 533 L CA 2.375 57.071 54.840 -0.239 0.000 0.753 533 L CB -1.045 40.897 42.059 -0.195 0.000 0.910 533 L HN 0.279 nan 8.230 nan 0.000 0.439 534 A N -0.654 122.009 122.820 -0.262 0.000 1.948 534 A HA -0.247 4.104 4.320 0.052 0.000 0.220 534 A C 2.095 179.669 177.584 -0.016 0.000 1.177 534 A CA 2.062 54.055 52.037 -0.073 0.000 0.636 534 A CB -0.688 18.303 19.000 -0.016 0.000 0.815 534 A HN 0.659 nan 8.150 nan 0.000 0.449 535 E N -0.598 119.562 120.200 -0.067 0.000 2.489 535 E HA 0.021 4.402 4.350 0.052 0.000 0.193 535 E C -0.556 176.005 176.600 -0.065 0.000 1.057 535 E CA 0.193 56.574 56.400 -0.031 0.000 0.866 535 E CB 0.083 29.776 29.700 -0.012 0.000 0.916 535 E HN 0.462 nan 8.360 nan 0.000 0.500 536 D N -0.416 119.925 120.400 -0.098 0.000 2.870 536 D HA -0.164 4.507 4.640 0.052 0.000 0.228 536 D C 0.865 177.102 176.300 -0.105 0.000 1.147 536 D CA 0.367 54.311 54.000 -0.094 0.000 0.757 536 D CB -1.354 39.408 40.800 -0.063 0.000 1.091 536 D HN 0.141 nan 8.370 nan 0.000 0.429 537 V N -0.636 119.179 119.914 -0.166 0.000 2.446 537 V HA 0.074 4.226 4.120 0.052 0.000 0.244 537 V C 1.777 177.769 176.094 -0.170 0.000 1.039 537 V CA 1.923 64.113 62.300 -0.182 0.000 1.045 537 V CB 0.228 31.851 31.823 -0.333 0.000 0.681 537 V HN 0.377 nan 8.190 nan 0.000 0.459 538 G N -1.349 107.327 108.800 -0.206 0.000 2.537 538 G HA2 0.374 4.366 3.960 0.052 0.000 0.323 538 G HA3 0.374 4.366 3.960 0.052 0.000 0.323 538 G C -0.241 174.575 174.900 -0.140 0.000 1.207 538 G CA -0.195 44.803 45.100 -0.170 0.000 0.976 538 G HN 0.119 nan 8.290 nan 0.000 0.487 539 D N -1.258 119.071 120.400 -0.118 0.000 2.271 539 D HA 0.029 4.700 4.640 0.052 0.000 0.206 539 D C 0.504 176.734 176.300 -0.116 0.000 0.967 539 D CA 0.854 54.801 54.000 -0.089 0.000 0.867 539 D CB 1.197 41.972 40.800 -0.041 0.000 0.960 539 D HN 0.122 nan 8.370 nan 0.000 0.509 540 V N -0.090 119.697 119.914 -0.212 0.000 2.888 540 V HA 0.662 4.814 4.120 0.052 0.000 0.309 540 V C -1.773 174.022 176.094 -0.499 0.000 1.114 540 V CA -0.766 61.331 62.300 -0.339 0.000 0.940 540 V CB 2.029 33.605 31.823 -0.410 0.000 1.021 540 V HN 0.042 nan 8.190 nan 0.000 0.426 541 A N 5.551 128.101 122.820 -0.450 0.000 2.355 541 A HA 0.895 5.247 4.320 0.052 0.000 0.317 541 A C -1.358 175.967 177.584 -0.432 0.000 1.094 541 A CA -0.394 51.426 52.037 -0.362 0.000 0.764 541 A CB 1.075 20.033 19.000 -0.070 0.000 1.230 541 A HN 0.765 nan 8.150 nan 0.000 0.448 542 F N 2.745 122.670 119.950 -0.042 0.000 2.308 542 F HA 0.489 5.046 4.527 0.050 0.000 0.370 542 F C 0.669 176.546 175.800 0.128 0.000 1.100 542 F CA -0.258 57.774 58.000 0.054 0.000 1.108 542 F CB 1.320 40.335 39.000 0.025 0.000 1.293 542 F HN 0.541 nan 8.300 nan 0.000 0.478 543 V N -0.010 120.082 119.914 0.297 0.000 3.329 543 V HA 0.686 4.837 4.120 0.052 0.000 0.308 543 V C -0.780 175.488 176.094 0.289 0.000 1.375 543 V CA -1.278 61.220 62.300 0.330 0.000 1.015 543 V CB 1.829 33.801 31.823 0.249 0.000 1.155 543 V HN 0.469 nan 8.190 nan 0.000 0.479 544 K N -0.444 120.050 120.400 0.157 0.000 2.295 544 K HA 0.504 4.856 4.320 0.052 0.000 0.239 544 K C 0.628 177.216 176.600 -0.020 0.000 0.991 544 K CA -0.083 56.246 56.287 0.070 0.000 0.845 544 K CB 1.708 34.152 32.500 -0.092 0.000 1.197 544 K HN 0.619 nan 8.250 nan 0.000 0.441 545 N N 1.129 119.843 118.700 0.023 0.000 2.060 545 N HA -0.269 4.502 4.740 0.052 0.000 0.195 545 N C 0.573 176.112 175.510 0.048 0.000 1.028 545 N CA 2.627 55.710 53.050 0.054 0.000 0.861 545 N CB -0.306 38.205 38.487 0.041 0.000 1.029 545 N HN 0.731 nan 8.380 nan 0.000 0.428 546 D N -1.487 118.857 120.400 -0.093 0.000 2.182 546 D HA -0.106 4.565 4.640 0.052 0.000 0.201 546 D C 1.691 177.917 176.300 -0.123 0.000 0.986 546 D CA 1.566 55.494 54.000 -0.121 0.000 0.847 546 D CB -0.422 40.232 40.800 -0.243 0.000 0.942 546 D HN 0.331 nan 8.370 nan 0.000 0.467 547 T N 0.090 114.502 114.554 -0.236 0.000 2.720 547 T HA -0.142 4.240 4.350 0.052 0.000 0.268 547 T C 2.200 176.596 174.700 -0.506 0.000 1.037 547 T CA 0.870 62.791 62.100 -0.298 0.000 1.144 547 T CB -0.425 68.294 68.868 -0.247 0.000 0.864 547 T HN 0.014 nan 8.240 nan 0.000 0.444 548 V N -0.126 119.431 119.914 -0.596 0.000 2.287 548 V HA -0.194 3.957 4.120 0.052 0.000 0.248 548 V C 2.157 177.934 176.094 -0.527 0.000 1.053 548 V CA 1.566 63.343 62.300 -0.872 0.000 1.027 548 V CB -0.843 30.620 31.823 -0.601 0.000 0.646 548 V HN 0.577 nan 8.190 nan 0.000 0.447 549 W N 0.388 121.500 121.300 -0.313 0.000 2.388 549 W HA -0.078 4.604 4.660 0.038 0.000 0.294 549 W C 2.493 178.906 176.519 -0.178 0.000 1.212 549 W CA 1.252 58.481 57.345 -0.193 0.000 1.271 549 W CB -0.358 29.012 29.460 -0.148 0.000 1.126 549 W HN 0.255 nan 8.180 nan 0.000 0.535 550 E N -0.527 119.678 120.200 0.007 0.000 2.358 550 E HA -0.075 4.307 4.350 0.052 0.000 0.195 550 E C 0.927 177.487 176.600 -0.066 0.000 1.010 550 E CA 0.566 56.948 56.400 -0.029 0.000 0.856 550 E CB -0.167 29.502 29.700 -0.052 0.000 0.795 550 E HN 0.280 nan 8.360 nan 0.000 0.504 551 N N 0.742 119.367 118.700 -0.125 0.000 2.282 551 N HA 0.037 4.808 4.740 0.052 0.000 0.240 551 N C -0.471 175.010 175.510 -0.049 0.000 1.182 551 N CA 0.273 53.271 53.050 -0.086 0.000 0.874 551 N CB 1.329 39.861 38.487 0.074 0.000 1.126 551 N HN 0.071 nan 8.380 nan 0.000 0.516 552 T N -2.928 111.582 114.554 -0.074 0.000 2.865 552 T HA 0.360 4.741 4.350 0.052 0.000 0.294 552 T C 0.077 174.753 174.700 -0.040 0.000 1.119 552 T CA -0.545 61.537 62.100 -0.030 0.000 1.007 552 T CB 1.703 70.537 68.868 -0.058 0.000 1.225 552 T HN -0.075 nan 8.240 nan 0.000 0.515 553 N N 0.095 118.784 118.700 -0.018 0.000 2.721 553 N HA -0.143 4.628 4.740 0.052 0.000 0.249 553 N C 1.058 176.558 175.510 -0.017 0.000 1.072 553 N CA 2.038 55.078 53.050 -0.017 0.000 0.710 553 N CB -1.556 36.916 38.487 -0.025 0.000 0.993 553 N HN 1.791 nan 8.380 nan 0.000 0.547 554 G N -1.309 107.474 108.800 -0.029 0.000 2.162 554 G HA2 -0.362 3.629 3.960 0.052 0.000 0.260 554 G HA3 -0.362 3.629 3.960 0.052 0.000 0.260 554 G C 0.754 175.631 174.900 -0.039 0.000 0.976 554 G CA 0.524 45.602 45.100 -0.036 0.000 0.655 554 G HN 0.465 nan 8.290 nan 0.000 0.533 555 E N 0.088 120.264 120.200 -0.040 0.000 2.274 555 E HA -0.017 4.365 4.350 0.052 0.000 0.194 555 E C 2.390 178.956 176.600 -0.057 0.000 0.996 555 E CA 1.254 57.634 56.400 -0.034 0.000 0.840 555 E CB 0.059 29.750 29.700 -0.015 0.000 0.772 555 E HN 0.588 nan 8.360 nan 0.000 0.491 556 S N -0.412 115.228 115.700 -0.099 0.000 2.506 556 S HA -0.073 4.428 4.470 0.052 0.000 0.230 556 S C 1.421 175.942 174.600 -0.131 0.000 1.066 556 S CA 1.826 59.946 58.200 -0.134 0.000 0.940 556 S CB -0.014 63.039 63.200 -0.244 0.000 0.818 556 S HN 0.310 nan 8.310 nan 0.000 0.518 557 T N -0.845 113.627 114.554 -0.136 0.000 8.709 557 T HA -0.254 4.128 4.350 0.052 0.000 0.337 557 T C 0.334 174.956 174.700 -0.130 0.000 1.937 557 T CA 1.283 63.319 62.100 -0.108 0.000 2.878 557 T CB -2.784 66.048 68.868 -0.059 0.000 2.537 557 T HN 1.349 nan 8.240 nan 0.000 1.198 558 A N 2.308 125.000 122.820 -0.213 0.000 2.498 558 A HA 0.447 4.798 4.320 0.052 0.000 0.239 558 A C 1.550 178.973 177.584 -0.268 0.000 1.068 558 A CA 0.346 52.244 52.037 -0.230 0.000 0.766 558 A CB 0.224 19.019 19.000 -0.342 0.000 1.003 558 A HN 0.642 nan 8.150 nan 0.000 0.497 559 D N 2.441 122.800 120.400 -0.069 0.000 2.158 559 D HA -0.246 4.426 4.640 0.052 0.000 0.197 559 D C 1.501 177.825 176.300 0.040 0.000 0.995 559 D CA 1.895 55.900 54.000 0.009 0.000 0.846 559 D CB -0.408 40.446 40.800 0.089 0.000 0.941 559 D HN 0.938 nan 8.370 nan 0.000 0.456 560 W N 1.513 122.845 121.300 0.053 0.000 2.467 560 W HA 0.376 5.064 4.660 0.047 0.000 0.275 560 W C 1.656 178.216 176.519 0.068 0.000 1.239 560 W CA 0.661 58.041 57.345 0.058 0.000 1.266 560 W CB -0.454 29.047 29.460 0.068 0.000 1.112 560 W HN 0.030 nan 8.180 nan 0.000 0.576 561 A N 0.946 123.338 122.820 -0.714 0.000 2.169 561 A HA 0.059 4.410 4.320 0.052 0.000 0.210 561 A C 2.052 179.473 177.584 -0.271 0.000 1.168 561 A CA 0.204 51.844 52.037 -0.661 0.000 0.813 561 A CB -0.379 17.886 19.000 -1.225 0.000 0.861 561 A HN 0.091 nan 8.150 nan 0.000 0.481 562 K N 0.380 120.652 120.400 -0.214 0.000 2.090 562 K HA -0.229 4.123 4.320 0.052 0.000 0.218 562 K C 0.552 177.123 176.600 -0.049 0.000 1.055 562 K CA 1.882 58.107 56.287 -0.104 0.000 0.941 562 K CB -0.160 32.303 32.500 -0.063 0.000 0.722 562 K HN 0.403 nan 8.250 nan 0.000 0.458 563 N N 0.359 119.049 118.700 -0.016 0.000 2.235 563 N HA 0.104 4.876 4.740 0.052 0.000 0.209 563 N C -0.341 175.194 175.510 0.040 0.000 1.122 563 N CA 0.078 53.134 53.050 0.010 0.000 0.845 563 N CB 0.402 38.899 38.487 0.016 0.000 1.004 563 N HN 0.101 nan 8.380 nan 0.000 0.499 564 L N 1.141 122.404 121.223 0.068 0.000 2.367 564 L HA 0.210 4.581 4.340 0.052 0.000 0.275 564 L C 0.762 177.722 176.870 0.149 0.000 1.129 564 L CA 0.036 54.980 54.840 0.174 0.000 0.839 564 L CB 0.603 42.833 42.059 0.285 0.000 1.133 564 L HN -0.266 nan 8.230 nan 0.000 0.453 565 K N 3.592 124.091 120.400 0.166 0.000 2.244 565 K HA 0.279 4.631 4.320 0.052 0.000 0.260 565 K C 0.723 177.432 176.600 0.181 0.000 0.951 565 K CA -0.517 55.829 56.287 0.098 0.000 0.826 565 K CB 1.694 34.212 32.500 0.030 0.000 1.108 565 K HN 0.472 nan 8.250 nan 0.000 0.433 566 R N 1.268 121.807 120.500 0.065 0.000 2.133 566 R HA -0.159 4.212 4.340 0.052 0.000 0.247 566 R C 1.255 177.598 176.300 0.071 0.000 1.151 566 R CA 1.594 57.696 56.100 0.003 0.000 0.971 566 R CB 0.181 30.313 30.300 -0.280 0.000 0.866 566 R HN 0.579 nan 8.270 nan 0.000 0.447 567 E N 0.389 120.597 120.200 0.014 0.000 2.338 567 E HA -0.132 4.249 4.350 0.052 0.000 0.197 567 E C 0.582 177.168 176.600 -0.024 0.000 1.007 567 E CA 0.811 57.209 56.400 -0.004 0.000 0.849 567 E CB -0.004 29.685 29.700 -0.019 0.000 0.774 567 E HN 0.281 nan 8.360 nan 0.000 0.506 568 D N -0.699 119.664 120.400 -0.062 0.000 2.349 568 D HA 0.001 4.673 4.640 0.052 0.000 0.224 568 D C -0.282 175.704 176.300 -0.522 0.000 1.029 568 D CA 0.337 54.164 54.000 -0.289 0.000 0.879 568 D CB -0.076 40.492 40.800 -0.387 0.000 0.906 568 D HN 0.046 nan 8.370 nan 0.000 0.528 569 F N 0.155 120.102 119.950 -0.005 0.000 2.546 569 F HA 0.480 5.028 4.527 0.035 0.000 0.320 569 F C 0.687 176.490 175.800 0.005 0.000 1.076 569 F CA -1.009 57.002 58.000 0.017 0.000 0.928 569 F CB 1.653 40.694 39.000 0.068 0.000 1.189 569 F HN -0.516 nan 8.300 nan 0.000 0.465 570 R N 2.044 122.672 120.500 0.212 0.000 2.744 570 R HA 0.578 4.949 4.340 0.052 0.000 0.279 570 R C -1.311 175.075 176.300 0.144 0.000 0.977 570 R CA -0.952 55.230 56.100 0.135 0.000 0.906 570 R CB 2.258 32.609 30.300 0.085 0.000 1.197 570 R HN 0.633 nan 8.270 nan 0.000 0.463 571 L N 3.296 124.590 121.223 0.118 0.000 2.326 571 L HA 0.448 4.819 4.340 0.052 0.000 0.278 571 L C 0.222 177.162 176.870 0.117 0.000 1.092 571 L CA -0.634 54.276 54.840 0.117 0.000 0.810 571 L CB 0.603 42.727 42.059 0.108 0.000 1.153 571 L HN 0.263 nan 8.230 nan 0.000 0.439 572 L N 2.774 124.086 121.223 0.148 0.000 2.265 572 L HA 0.333 4.705 4.340 0.052 0.000 0.288 572 L C -0.335 176.611 176.870 0.127 0.000 1.058 572 L CA -0.466 54.487 54.840 0.189 0.000 0.809 572 L CB 1.062 43.316 42.059 0.324 0.000 1.179 572 L HN 0.691 nan 8.230 nan 0.000 0.429 573 c N 3.167 121.809 118.600 0.069 0.000 2.351 573 c HA 0.278 4.879 4.570 0.052 0.000 0.359 573 c C 1.945 175.964 174.090 -0.118 0.000 1.193 573 c CA -0.788 55.514 56.329 -0.045 0.000 2.270 573 c CB 1.181 43.668 42.510 -0.039 0.000 2.369 573 c HN 0.822 nan 8.230 nan 0.000 0.553 574 L N 1.446 122.499 121.223 -0.283 0.000 2.275 574 L HA -0.091 4.280 4.340 0.052 0.000 0.215 574 L C 1.868 178.630 176.870 -0.180 0.000 1.119 574 L CA 1.280 55.854 54.840 -0.443 0.000 0.790 574 L CB -0.380 41.401 42.059 -0.464 0.000 0.919 574 L HN 0.820 nan 8.230 nan 0.000 0.443 575 D N -0.640 119.707 120.400 -0.088 0.000 2.324 575 D HA 0.030 4.701 4.640 0.052 0.000 0.235 575 D C 1.401 177.727 176.300 0.044 0.000 1.095 575 D CA 0.697 54.686 54.000 -0.017 0.000 0.871 575 D CB 0.103 40.886 40.800 -0.027 0.000 0.906 575 D HN 0.227 nan 8.370 nan 0.000 0.522 576 G N -0.978 107.879 108.800 0.096 0.000 2.176 576 G HA2 -0.262 3.730 3.960 0.052 0.000 0.253 576 G HA3 -0.262 3.730 3.960 0.052 0.000 0.253 576 G C 0.486 175.450 174.900 0.106 0.000 0.979 576 G CA 0.377 45.561 45.100 0.140 0.000 0.641 576 G HN 0.510 nan 8.290 nan 0.000 0.530 577 T N 0.289 114.888 114.554 0.074 0.000 2.847 577 T HA 0.671 5.053 4.350 0.052 0.000 0.279 577 T C 0.460 175.203 174.700 0.072 0.000 0.984 577 T CA -0.120 62.015 62.100 0.058 0.000 0.988 577 T CB 0.779 69.666 68.868 0.032 0.000 1.040 577 T HN 0.384 nan 8.240 nan 0.000 0.528 578 R N 1.225 121.762 120.500 0.062 0.000 2.561 578 R HA 0.570 4.941 4.340 0.052 0.000 0.297 578 R C -0.722 175.610 176.300 0.054 0.000 0.969 578 R CA -0.732 55.408 56.100 0.067 0.000 0.879 578 R CB 1.790 32.128 30.300 0.064 0.000 1.178 578 R HN 0.442 nan 8.270 nan 0.000 0.445 579 K N 2.385 122.821 120.400 0.061 0.000 2.443 579 K HA 0.481 4.832 4.320 0.052 0.000 0.251 579 K C -2.642 173.997 176.600 0.065 0.000 0.972 579 K CA -2.278 54.042 56.287 0.056 0.000 0.833 579 K CB 2.178 34.709 32.500 0.051 0.000 1.317 579 K HN 0.238 nan 8.250 nan 0.000 0.441 580 P HA -0.103 nan 4.420 nan 0.000 0.269 580 P C 0.762 178.109 177.300 0.078 0.000 1.217 580 P CA -0.254 62.881 63.100 0.058 0.000 0.783 580 P CB 0.438 32.168 31.700 0.050 0.000 0.898 581 V N -0.649 119.295 119.914 0.049 0.000 3.305 581 V HA -0.116 4.035 4.120 0.052 0.000 0.269 581 V C 1.406 177.650 176.094 0.250 0.000 1.157 581 V CA 2.003 64.344 62.300 0.068 0.000 1.157 581 V CB -2.000 29.747 31.823 -0.127 0.000 0.772 581 V HN 0.625 nan 8.190 nan 0.000 0.498 582 T N -2.644 112.051 114.554 0.234 0.000 3.085 582 T HA 0.066 4.447 4.350 0.052 0.000 0.263 582 T C 1.210 176.047 174.700 0.229 0.000 1.127 582 T CA 1.009 63.329 62.100 0.367 0.000 1.103 582 T CB -0.193 68.828 68.868 0.255 0.000 0.921 582 T HN 0.462 nan 8.240 nan 0.000 0.510 583 E N 0.534 120.834 120.200 0.167 0.000 2.437 583 E HA 0.591 4.972 4.350 0.052 0.000 0.195 583 E C 1.682 178.354 176.600 0.120 0.000 1.029 583 E CA -0.076 56.393 56.400 0.115 0.000 0.948 583 E CB -0.250 29.499 29.700 0.082 0.000 1.082 583 E HN 0.546 nan 8.360 nan 0.000 0.456 584 A N 0.142 123.056 122.820 0.157 0.000 1.978 584 A HA -0.271 4.080 4.320 0.052 0.000 0.220 584 A C 2.055 179.774 177.584 0.225 0.000 1.170 584 A CA 1.539 53.679 52.037 0.172 0.000 0.636 584 A CB -0.271 18.830 19.000 0.168 0.000 0.810 584 A HN 0.332 nan 8.150 nan 0.000 0.448 585 Q N 0.094 119.986 119.800 0.153 0.000 2.226 585 Q HA -0.132 4.239 4.340 0.052 0.000 0.204 585 Q C 1.731 177.846 176.000 0.192 0.000 0.975 585 Q CA 1.691 57.596 55.803 0.169 0.000 0.866 585 Q CB -0.077 28.701 28.738 0.066 0.000 0.915 585 Q HN 0.786 nan 8.270 nan 0.000 0.440 586 S N -2.349 113.403 115.700 0.087 0.000 2.539 586 S HA 0.153 4.654 4.470 0.052 0.000 0.221 586 S C 0.280 174.816 174.600 -0.105 0.000 0.987 586 S CA -0.426 57.763 58.200 -0.018 0.000 0.929 586 S CB 0.690 63.887 63.200 -0.005 0.000 0.832 586 S HN 0.322 nan 8.310 nan 0.000 0.492 587 c N 4.199 122.755 118.600 -0.074 0.000 3.421 587 c HA 0.488 5.089 4.570 0.052 0.000 0.194 587 c C -0.399 173.669 174.090 -0.036 0.000 1.418 587 c CA -0.532 55.742 56.329 -0.092 0.000 1.226 587 c CB -1.145 41.365 42.510 -0.001 0.000 1.875 587 c HN 0.739 nan 8.230 nan 0.000 0.561 588 H N 0.430 119.485 119.070 -0.026 0.000 2.855 588 H HA 0.505 5.097 4.556 0.060 0.000 0.363 588 H C 0.082 175.363 175.328 -0.077 0.000 1.185 588 H CA -0.873 55.161 56.048 -0.025 0.000 1.174 588 H CB 0.940 30.692 29.762 -0.017 0.000 1.857 588 H HN 0.296 nan 8.280 nan 0.000 0.565 589 L N -0.173 121.104 121.223 0.090 0.000 2.354 589 L HA 0.414 4.785 4.340 0.052 0.000 0.212 589 L C 0.875 177.761 176.870 0.026 0.000 1.091 589 L CA 0.832 55.646 54.840 -0.043 0.000 0.828 589 L CB 0.101 42.134 42.059 -0.043 0.000 0.973 589 L HN 0.771 nan 8.230 nan 0.000 0.461 590 A N -0.495 122.403 122.820 0.130 0.000 2.544 590 A HA 0.491 4.842 4.320 0.052 0.000 0.291 590 A C -1.513 176.020 177.584 -0.084 0.000 1.055 590 A CA -0.385 51.683 52.037 0.053 0.000 0.651 590 A CB 1.134 20.103 19.000 -0.052 0.000 1.296 590 A HN -0.193 nan 8.150 nan 0.000 0.431 591 V N 0.393 120.194 119.914 -0.188 0.000 2.439 591 V HA 0.830 4.981 4.120 0.052 0.000 0.282 591 V C 0.289 176.146 176.094 -0.394 0.000 1.039 591 V CA 0.309 62.420 62.300 -0.314 0.000 0.913 591 V CB 0.865 32.505 31.823 -0.304 0.000 0.983 591 V HN 2.211 nan 8.190 nan 0.000 0.460 592 A N 7.869 130.330 122.820 -0.599 0.000 2.324 592 A HA 0.929 5.281 4.320 0.052 0.000 0.330 592 A C -2.663 174.504 177.584 -0.696 0.000 1.165 592 A CA -2.041 49.506 52.037 -0.817 0.000 0.813 592 A CB 1.127 19.380 19.000 -1.244 0.000 1.197 592 A HN 0.813 nan 8.150 nan 0.000 0.484 593 P HA 0.071 nan 4.420 nan 0.000 0.271 593 P C -0.567 176.765 177.300 0.054 0.000 1.216 593 P CA -0.327 62.634 63.100 -0.233 0.000 0.776 593 P CB 0.407 31.992 31.700 -0.191 0.000 0.881 594 N N 1.451 120.277 118.700 0.211 0.000 2.374 594 N HA -0.019 4.753 4.740 0.052 0.000 0.241 594 N C 0.561 176.451 175.510 0.634 0.000 1.262 594 N CA 0.263 53.597 53.050 0.472 0.000 0.880 594 N CB -0.262 38.422 38.487 0.328 0.000 1.105 594 N HN 0.474 nan 8.380 nan 0.000 0.438 595 H N -0.161 119.162 119.070 0.423 0.000 2.929 595 H HA 0.290 4.877 4.556 0.052 0.000 0.358 595 H C -0.110 175.392 175.328 0.289 0.000 1.111 595 H CA -0.164 56.090 56.048 0.344 0.000 1.409 595 H CB 0.561 30.498 29.762 0.292 0.000 1.373 595 H HN 0.544 nan 8.280 nan 0.000 0.610 596 A N 2.436 125.449 122.820 0.322 0.000 2.547 596 A HA 0.366 4.717 4.320 0.052 0.000 0.297 596 A C -0.762 176.922 177.584 0.168 0.000 1.056 596 A CA -0.736 51.402 52.037 0.168 0.000 0.688 596 A CB 1.143 20.057 19.000 -0.143 0.000 1.282 596 A HN 0.439 nan 8.150 nan 0.000 0.400 597 V N 1.992 122.035 119.914 0.214 0.000 2.585 597 V HA 0.391 4.542 4.120 0.052 0.000 0.296 597 V C 0.620 176.754 176.094 0.066 0.000 1.035 597 V CA 0.282 62.710 62.300 0.212 0.000 1.084 597 V CB 0.769 32.814 31.823 0.370 0.000 0.953 597 V HN 1.219 nan 8.190 nan 0.000 0.483 598 V N 2.474 122.385 119.914 -0.006 0.000 2.960 598 V HA 1.065 5.216 4.120 0.052 0.000 0.315 598 V C -0.255 175.798 176.094 -0.069 0.000 1.087 598 V CA -0.183 62.097 62.300 -0.033 0.000 0.982 598 V CB 2.085 33.886 31.823 -0.037 0.000 1.039 598 V HN 1.045 nan 8.190 nan 0.000 0.437 599 S N 2.331 118.006 115.700 -0.041 0.000 2.625 599 S HA 0.632 5.133 4.470 0.052 0.000 0.271 599 S C -0.603 173.979 174.600 -0.031 0.000 1.161 599 S CA -1.159 57.013 58.200 -0.047 0.000 0.820 599 S CB 1.640 64.833 63.200 -0.011 0.000 1.137 599 S HN 1.008 nan 8.310 nan 0.000 0.470 600 R N 0.959 121.440 120.500 -0.031 0.000 2.585 600 R HA 0.159 4.531 4.340 0.052 0.000 0.275 600 R C 1.653 177.953 176.300 -0.001 0.000 1.018 600 R CA 0.624 56.712 56.100 -0.020 0.000 1.072 600 R CB 0.504 30.791 30.300 -0.022 0.000 0.953 600 R HN 0.839 nan 8.270 nan 0.000 0.419 601 S N 2.309 118.011 115.700 0.003 0.000 2.374 601 S HA -0.185 4.316 4.470 0.052 0.000 0.227 601 S C 1.350 175.956 174.600 0.011 0.000 1.037 601 S CA 1.991 60.199 58.200 0.013 0.000 1.024 601 S CB -0.142 63.068 63.200 0.017 0.000 0.861 601 S HN 0.801 nan 8.310 nan 0.000 0.456 602 D N -0.216 120.187 120.400 0.005 0.000 2.350 602 D HA -0.096 4.576 4.640 0.052 0.000 0.216 602 D C 1.565 177.865 176.300 -0.001 0.000 0.968 602 D CA 0.492 54.492 54.000 -0.001 0.000 0.894 602 D CB -0.289 40.510 40.800 -0.001 0.000 0.909 602 D HN 0.371 nan 8.370 nan 0.000 0.520 603 R N -0.186 120.324 120.500 0.018 0.000 2.404 603 R HA 0.346 4.717 4.340 0.052 0.000 0.237 603 R C 1.988 178.335 176.300 0.077 0.000 0.907 603 R CA 0.555 56.684 56.100 0.048 0.000 1.063 603 R CB 0.047 30.381 30.300 0.057 0.000 1.134 603 R HN 0.195 nan 8.270 nan 0.000 0.529 604 A N 1.503 124.353 122.820 0.050 0.000 1.892 604 A HA -0.166 4.185 4.320 0.052 0.000 0.218 604 A C 2.277 179.903 177.584 0.070 0.000 1.188 604 A CA 2.115 54.186 52.037 0.057 0.000 0.631 604 A CB -0.441 18.584 19.000 0.041 0.000 0.822 604 A HN 0.284 nan 8.150 nan 0.000 0.447 605 A N -1.787 121.068 122.820 0.058 0.000 1.930 605 A HA -0.179 4.173 4.320 0.052 0.000 0.217 605 A C 2.141 179.773 177.584 0.080 0.000 1.175 605 A CA 1.654 53.723 52.037 0.053 0.000 0.627 605 A CB -0.848 18.165 19.000 0.022 0.000 0.815 605 A HN 0.780 nan 8.150 nan 0.000 0.443 606 H N -0.354 118.716 119.070 -0.000 0.000 2.363 606 H HA -0.044 4.543 4.556 0.052 0.000 0.301 606 H C 1.995 177.372 175.328 0.082 0.000 1.074 606 H CA 1.788 57.850 56.048 0.023 0.000 1.354 606 H CB 0.149 29.913 29.762 0.003 0.000 1.397 606 H HN 0.229 nan 8.280 nan 0.000 0.516 607 V N 1.442 121.408 119.914 0.087 0.000 2.343 607 V HA -0.234 3.918 4.120 0.052 0.000 0.247 607 V C 2.539 178.697 176.094 0.106 0.000 1.051 607 V CA 2.192 64.552 62.300 0.100 0.000 1.036 607 V CB -0.602 31.314 31.823 0.154 0.000 0.654 607 V HN 0.478 nan 8.190 nan 0.000 0.451 608 E N 0.243 120.500 120.200 0.095 0.000 2.038 608 E HA -0.340 4.041 4.350 0.052 0.000 0.195 608 E C 2.333 178.981 176.600 0.079 0.000 1.000 608 E CA 1.946 58.406 56.400 0.100 0.000 0.803 608 E CB -0.223 29.525 29.700 0.080 0.000 0.750 608 E HN 0.746 nan 8.360 nan 0.000 0.448 609 Q N 0.400 120.220 119.800 0.034 0.000 2.061 609 Q HA -0.174 4.197 4.340 0.052 0.000 0.204 609 Q C 2.210 178.235 176.000 0.042 0.000 0.984 609 Q CA 2.154 57.972 55.803 0.024 0.000 0.846 609 Q CB -0.138 28.597 28.738 -0.006 0.000 0.902 609 Q HN 0.261 nan 8.270 nan 0.000 0.421 610 V N 0.825 120.733 119.914 -0.011 0.000 2.295 610 V HA -0.253 3.899 4.120 0.052 0.000 0.246 610 V C 2.402 178.600 176.094 0.174 0.000 1.049 610 V CA 1.393 63.727 62.300 0.057 0.000 1.024 610 V CB -0.547 31.257 31.823 -0.033 0.000 0.648 610 V HN 0.347 nan 8.190 nan 0.000 0.447 611 L N -0.761 120.579 121.223 0.196 0.000 2.046 611 L HA -0.118 4.253 4.340 0.052 0.000 0.208 611 L C 2.216 179.189 176.870 0.172 0.000 1.077 611 L CA 1.703 56.691 54.840 0.246 0.000 0.747 611 L CB -0.827 41.410 42.059 0.297 0.000 0.896 611 L HN 0.236 nan 8.230 nan 0.000 0.432 612 L N -1.624 119.685 121.223 0.144 0.000 2.042 612 L HA -0.282 4.090 4.340 0.052 0.000 0.210 612 L C 2.600 179.544 176.870 0.123 0.000 1.076 612 L CA 1.470 56.378 54.840 0.113 0.000 0.749 612 L CB -0.683 41.434 42.059 0.095 0.000 0.893 612 L HN 0.386 nan 8.230 nan 0.000 0.432 613 H N -0.426 118.671 119.070 0.046 0.000 2.395 613 H HA -0.119 4.468 4.556 0.052 0.000 0.299 613 H C 2.308 177.656 175.328 0.033 0.000 1.070 613 H CA 1.275 57.338 56.048 0.026 0.000 1.356 613 H CB 0.159 29.937 29.762 0.026 0.000 1.401 613 H HN 0.154 nan 8.280 nan 0.000 0.524 614 Q N 0.325 120.135 119.800 0.017 0.000 2.124 614 Q HA -0.192 4.179 4.340 0.052 0.000 0.202 614 Q C 2.315 178.297 176.000 -0.030 0.000 0.977 614 Q CA 1.902 57.757 55.803 0.087 0.000 0.850 614 Q CB -0.289 28.700 28.738 0.419 0.000 0.901 614 Q HN 0.876 nan 8.270 nan 0.000 0.429 615 Q N -0.899 118.865 119.800 -0.060 0.000 2.245 615 Q HA 0.100 4.471 4.340 0.052 0.000 0.201 615 Q C 1.838 177.752 176.000 -0.144 0.000 0.955 615 Q CA 1.036 56.761 55.803 -0.130 0.000 0.870 615 Q CB -0.182 28.539 28.738 -0.029 0.000 0.945 615 Q HN 0.192 nan 8.270 nan 0.000 0.461 616 A N 1.352 124.092 122.820 -0.133 0.000 2.019 616 A HA -0.053 4.298 4.320 0.052 0.000 0.219 616 A C 2.032 179.460 177.584 -0.260 0.000 1.164 616 A CA 1.063 53.016 52.037 -0.139 0.000 0.644 616 A CB -0.431 18.533 19.000 -0.061 0.000 0.805 616 A HN 0.429 nan 8.150 nan 0.000 0.449 617 L N -3.071 117.877 121.223 -0.458 0.000 2.168 617 L HA 0.096 4.468 4.340 0.052 0.000 0.203 617 L C 1.496 177.883 176.870 -0.805 0.000 1.078 617 L CA 0.888 55.263 54.840 -0.775 0.000 0.780 617 L CB -0.168 41.113 42.059 -1.296 0.000 0.939 617 L HN 0.399 nan 8.230 nan 0.000 0.451 618 F N -0.716 119.108 119.950 -0.210 0.000 2.746 618 F HA 0.352 4.910 4.527 0.052 0.000 0.320 618 F C 1.543 177.043 175.800 -0.499 0.000 1.097 618 F CA -0.634 57.185 58.000 -0.302 0.000 1.195 618 F CB -0.591 38.245 39.000 -0.272 0.000 1.056 618 F HN -0.134 nan 8.300 nan 0.000 0.562 619 G N 0.415 109.027 108.800 -0.313 0.000 2.486 619 G HA2 0.031 4.022 3.960 0.052 0.000 0.272 619 G HA3 0.031 4.022 3.960 0.052 0.000 0.272 619 G C 1.153 175.986 174.900 -0.112 0.000 1.426 619 G CA -0.148 44.773 45.100 -0.299 0.000 1.058 619 G HN 0.160 nan 8.290 nan 0.000 0.531 620 K N -0.287 120.144 120.400 0.051 0.000 2.020 620 K HA -0.111 4.240 4.320 0.052 0.000 0.212 620 K C 1.046 177.634 176.600 -0.021 0.000 1.050 620 K CA 1.871 58.177 56.287 0.033 0.000 0.929 620 K CB -0.066 32.463 32.500 0.050 0.000 0.714 620 K HN 0.476 nan 8.250 nan 0.000 0.443 621 N N 0.304 118.987 118.700 -0.028 0.000 2.467 621 N HA 0.120 4.891 4.740 0.052 0.000 0.278 621 N C -0.194 175.280 175.510 -0.060 0.000 1.306 621 N CA 0.059 53.085 53.050 -0.040 0.000 0.905 621 N CB 1.123 39.592 38.487 -0.030 0.000 1.236 621 N HN 0.165 nan 8.380 nan 0.000 0.509 622 G N 1.054 109.801 108.800 -0.087 0.000 2.614 622 G HA2 -0.015 3.976 3.960 0.052 0.000 0.239 622 G HA3 -0.015 3.976 3.960 0.052 0.000 0.239 622 G C 1.054 175.877 174.900 -0.128 0.000 1.240 622 G CA -0.169 44.850 45.100 -0.134 0.000 0.842 622 G HN -0.038 nan 8.290 nan 0.000 0.584 623 K N 0.446 120.751 120.400 -0.158 0.000 2.107 623 K HA -0.123 4.229 4.320 0.052 0.000 0.211 623 K C 1.660 178.197 176.600 -0.104 0.000 1.049 623 K CA 1.924 58.135 56.287 -0.127 0.000 0.927 623 K CB 0.084 32.491 32.500 -0.155 0.000 0.714 623 K HN 0.453 nan 8.250 nan 0.000 0.452 624 N N -1.299 117.317 118.700 -0.140 0.000 2.177 624 N HA 0.025 4.797 4.740 0.052 0.000 0.218 624 N C 0.839 176.397 175.510 0.079 0.000 1.182 624 N CA 0.106 53.143 53.050 -0.022 0.000 0.882 624 N CB 0.056 38.536 38.487 -0.011 0.000 1.052 624 N HN 0.198 nan 8.380 nan 0.000 0.519 625 c N 2.024 120.628 118.600 0.007 0.000 3.688 625 c HA 0.110 4.711 4.570 0.052 0.000 0.294 625 c C -0.471 173.614 174.090 -0.009 0.000 1.278 625 c CA 0.940 57.269 56.329 -0.000 0.000 1.778 625 c CB -0.984 41.477 42.510 -0.081 0.000 2.148 625 c HN 0.158 nan 8.230 nan 0.000 0.473 626 P HA -0.116 nan 4.420 nan 0.000 0.217 626 P C 0.925 178.226 177.300 0.001 0.000 1.151 626 P CA 2.157 65.243 63.100 -0.025 0.000 0.849 626 P CB -0.341 31.346 31.700 -0.021 0.000 0.787 627 D N -0.558 119.854 120.400 0.019 0.000 2.085 627 D HA -0.096 4.576 4.640 0.052 0.000 0.199 627 D C 1.757 178.096 176.300 0.066 0.000 0.981 627 D CA 1.255 55.276 54.000 0.035 0.000 0.834 627 D CB -0.183 40.636 40.800 0.031 0.000 0.992 627 D HN 0.299 nan 8.370 nan 0.000 0.457 628 K N -1.063 119.404 120.400 0.113 0.000 2.216 628 K HA 0.157 4.508 4.320 0.052 0.000 0.207 628 K C 0.146 176.893 176.600 0.244 0.000 1.041 628 K CA 0.042 56.430 56.287 0.168 0.000 0.966 628 K CB 1.057 33.682 32.500 0.208 0.000 0.955 628 K HN 0.018 nan 8.250 nan 0.000 0.468 629 F N 0.487 120.485 119.950 0.081 0.000 2.622 629 F HA 0.274 4.832 4.527 0.053 0.000 0.318 629 F C -1.839 173.954 175.800 -0.013 0.000 1.135 629 F CA -1.147 56.834 58.000 -0.032 0.000 1.015 629 F CB 1.316 40.184 39.000 -0.220 0.000 1.275 629 F HN -0.069 nan 8.300 nan 0.000 0.457 630 c N 7.410 125.457 118.600 -0.922 0.000 2.293 630 c HA 0.364 4.966 4.570 0.052 0.000 0.323 630 c C 1.736 175.062 174.090 -1.273 0.000 1.240 630 c CA -0.714 55.133 56.329 -0.803 0.000 1.497 630 c CB 0.370 42.625 42.510 -0.424 0.000 2.171 630 c HN 1.048 nan 8.230 nan 0.000 0.465 631 L N 1.406 121.914 121.223 -1.193 0.000 2.081 631 L HA -0.141 4.230 4.340 0.052 0.000 0.212 631 L C 1.184 177.620 176.870 -0.724 0.000 1.080 631 L CA 1.964 56.111 54.840 -1.154 0.000 0.754 631 L CB -0.134 40.995 42.059 -1.550 0.000 0.893 631 L HN 0.684 nan 8.230 nan 0.000 0.433 632 F N -0.767 118.961 119.950 -0.370 0.000 2.639 632 F HA 0.244 4.803 4.527 0.054 0.000 0.300 632 F C 0.445 176.153 175.800 -0.152 0.000 1.109 632 F CA -0.431 57.441 58.000 -0.215 0.000 1.335 632 F CB -0.257 38.611 39.000 -0.219 0.000 1.014 632 F HN -0.205 nan 8.300 nan 0.000 0.537 633 K N 0.082 120.429 120.400 -0.088 0.000 2.318 633 K HA 0.652 5.004 4.320 0.052 0.000 0.249 633 K C 0.308 176.878 176.600 -0.050 0.000 0.942 633 K CA -0.438 55.810 56.287 -0.065 0.000 0.808 633 K CB 1.815 34.248 32.500 -0.111 0.000 1.189 633 K HN -0.077 nan 8.250 nan 0.000 0.428 634 S N 0.294 115.999 115.700 0.009 0.000 2.586 634 S HA 0.134 4.635 4.470 0.052 0.000 0.218 634 S C -1.120 173.514 174.600 0.057 0.000 0.761 634 S CA -0.810 57.414 58.200 0.040 0.000 0.999 634 S CB -0.582 62.664 63.200 0.076 0.000 1.634 634 S HN 0.598 nan 8.310 nan 0.000 0.482 635 E N 0.910 121.133 120.200 0.038 0.000 2.197 635 E HA -0.162 4.219 4.350 0.052 0.000 0.184 635 E C 0.514 177.156 176.600 0.070 0.000 1.439 635 E CA 1.235 57.661 56.400 0.043 0.000 0.688 635 E CB -2.480 27.246 29.700 0.044 0.000 1.090 635 E HN 0.779 nan 8.360 nan 0.000 0.341 636 T N -2.128 112.468 114.554 0.069 0.000 6.885 636 T HA -0.339 4.042 4.350 0.052 0.000 0.286 636 T C 0.853 175.643 174.700 0.150 0.000 2.119 636 T CA 2.042 64.200 62.100 0.095 0.000 3.358 636 T CB -0.584 68.337 68.868 0.089 0.000 1.764 636 T HN 0.483 nan 8.240 nan 0.000 1.202 637 K N 0.451 120.939 120.400 0.145 0.000 2.367 637 K HA 0.270 4.622 4.320 0.052 0.000 0.194 637 K C 0.681 177.390 176.600 0.182 0.000 1.027 637 K CA 0.445 56.836 56.287 0.174 0.000 1.075 637 K CB 0.126 32.718 32.500 0.153 0.000 0.845 637 K HN 0.627 nan 8.250 nan 0.000 0.529 638 N N 1.667 120.464 118.700 0.163 0.000 2.696 638 N HA -0.177 4.594 4.740 0.052 0.000 0.256 638 N C -1.277 174.350 175.510 0.194 0.000 1.031 638 N CA -0.001 53.157 53.050 0.181 0.000 0.730 638 N CB -1.140 37.473 38.487 0.211 0.000 0.894 638 N HN 0.165 nan 8.380 nan 0.000 0.544 639 L N 1.127 122.452 121.223 0.170 0.000 2.276 639 L HA 0.342 4.713 4.340 0.052 0.000 0.286 639 L C 1.605 178.557 176.870 0.137 0.000 1.061 639 L CA -0.567 54.366 54.840 0.155 0.000 0.807 639 L CB 0.857 42.997 42.059 0.136 0.000 1.177 639 L HN 0.367 nan 8.230 nan 0.000 0.429 640 L N 1.522 122.798 121.223 0.087 0.000 3.888 640 L HA -0.345 4.026 4.340 0.052 0.000 0.362 640 L C -0.327 176.280 176.870 -0.438 0.000 0.963 640 L CA 1.568 56.340 54.840 -0.114 0.000 2.926 640 L CB -1.164 40.797 42.059 -0.163 0.000 0.851 640 L HN 0.403 nan 8.230 nan 0.000 0.728 641 F N -0.505 119.580 119.950 0.224 0.000 2.603 641 F HA 0.468 5.026 4.527 0.051 0.000 0.317 641 F C 0.584 176.470 175.800 0.143 0.000 1.066 641 F CA -1.050 57.077 58.000 0.211 0.000 0.941 641 F CB 0.744 39.897 39.000 0.255 0.000 1.291 641 F HN -0.151 nan 8.300 nan 0.000 0.472 642 N N 1.511 120.364 118.700 0.255 0.000 2.458 642 N HA -0.014 4.757 4.740 0.052 0.000 0.258 642 N C 0.396 175.946 175.510 0.067 0.000 1.219 642 N CA 0.273 53.379 53.050 0.093 0.000 0.902 642 N CB 0.773 39.212 38.487 -0.079 0.000 1.076 642 N HN 0.593 nan 8.380 nan 0.000 0.455 643 D N 0.692 121.125 120.400 0.055 0.000 2.263 643 D HA -0.143 4.529 4.640 0.052 0.000 0.208 643 D C 1.186 177.472 176.300 -0.023 0.000 0.971 643 D CA 1.044 55.068 54.000 0.040 0.000 0.867 643 D CB -0.044 40.777 40.800 0.035 0.000 0.929 643 D HN 0.615 nan 8.370 nan 0.000 0.492 644 N N -0.033 118.617 118.700 -0.083 0.000 2.383 644 N HA -0.068 4.703 4.740 0.052 0.000 0.192 644 N C -0.282 175.124 175.510 -0.173 0.000 1.141 644 N CA 0.097 53.074 53.050 -0.120 0.000 0.851 644 N CB -0.627 37.773 38.487 -0.145 0.000 0.976 644 N HN -0.210 nan 8.380 nan 0.000 0.465 645 T N 0.888 115.297 114.554 -0.242 0.000 2.853 645 T HA -0.019 4.362 4.350 0.052 0.000 0.298 645 T C 0.931 175.355 174.700 -0.460 0.000 0.978 645 T CA -0.091 61.739 62.100 -0.450 0.000 1.152 645 T CB 1.576 69.949 68.868 -0.825 0.000 0.914 645 T HN 0.275 nan 8.240 nan 0.000 0.539 646 E N 0.933 120.933 120.200 -0.333 0.000 2.086 646 E HA 0.026 4.407 4.350 0.052 0.000 0.190 646 E C 0.807 177.282 176.600 -0.208 0.000 0.975 646 E CA 0.568 56.848 56.400 -0.200 0.000 0.813 646 E CB 0.327 29.951 29.700 -0.127 0.000 0.768 646 E HN 0.882 nan 8.360 nan 0.000 0.457 647 c N -2.043 116.370 118.600 -0.310 0.000 3.306 647 c HA 0.566 5.167 4.570 0.052 0.000 0.335 647 c C -1.032 172.905 174.090 -0.254 0.000 1.382 647 c CA -1.416 54.794 56.329 -0.198 0.000 1.254 647 c CB 0.135 42.621 42.510 -0.041 0.000 1.555 647 c HN 0.096 nan 8.230 nan 0.000 0.463 648 L N 2.272 123.440 121.223 -0.092 0.000 2.292 648 L HA 0.668 5.040 4.340 0.052 0.000 0.284 648 L C 0.705 177.589 176.870 0.023 0.000 1.065 648 L CA -0.030 54.801 54.840 -0.016 0.000 0.806 648 L CB 1.175 43.276 42.059 0.071 0.000 1.175 648 L HN 1.018 nan 8.230 nan 0.000 0.431 649 A N 4.009 126.850 122.820 0.034 0.000 2.325 649 A HA 0.571 4.923 4.320 0.052 0.000 0.333 649 A C -0.369 177.251 177.584 0.059 0.000 1.155 649 A CA -0.786 51.272 52.037 0.036 0.000 0.814 649 A CB 0.818 19.833 19.000 0.025 0.000 1.206 649 A HN 0.696 nan 8.150 nan 0.000 0.482 650 K N 1.080 121.509 120.400 0.049 0.000 2.319 650 K HA 0.256 4.607 4.320 0.052 0.000 0.265 650 K C 0.396 177.035 176.600 0.063 0.000 1.000 650 K CA -0.213 56.107 56.287 0.055 0.000 0.943 650 K CB 0.586 33.112 32.500 0.042 0.000 0.950 650 K HN 0.631 nan 8.250 nan 0.000 0.485 651 L N 0.850 122.117 121.223 0.074 0.000 2.116 651 L HA 0.117 4.488 4.340 0.052 0.000 0.200 651 L C 0.790 177.707 176.870 0.078 0.000 1.084 651 L CA 0.621 55.521 54.840 0.101 0.000 0.766 651 L CB -0.398 41.735 42.059 0.123 0.000 0.930 651 L HN 1.001 nan 8.230 nan 0.000 0.453 652 G N -0.578 108.259 108.800 0.061 0.000 3.295 652 G HA2 0.131 4.123 3.960 0.052 0.000 0.686 652 G HA3 0.131 4.123 3.960 0.052 0.000 0.686 652 G C 0.588 175.517 174.900 0.048 0.000 0.958 652 G CA -0.130 44.996 45.100 0.044 0.000 0.787 652 G HN 0.875 nan 8.290 nan 0.000 0.523 653 G N 2.076 110.900 108.800 0.039 0.000 2.141 653 G HA2 -0.134 3.858 3.960 0.052 0.000 0.242 653 G HA3 -0.134 3.858 3.960 0.052 0.000 0.242 653 G C 0.696 175.624 174.900 0.047 0.000 0.982 653 G CA 0.658 45.781 45.100 0.038 0.000 0.662 653 G HN 2.015 nan 8.290 nan 0.000 0.527 654 R N -0.417 120.113 120.500 0.050 0.000 2.181 654 R HA -0.164 4.207 4.340 0.052 0.000 0.216 654 R C -1.839 174.500 176.300 0.064 0.000 0.717 654 R CA 1.097 57.230 56.100 0.055 0.000 0.506 654 R CB -1.115 29.211 30.300 0.042 0.000 1.447 654 R HN 0.541 nan 8.270 nan 0.000 0.546 655 P HA 0.041 nan 4.420 nan 0.000 0.274 655 P C 0.377 177.736 177.300 0.100 0.000 1.231 655 P CA -0.253 62.907 63.100 0.100 0.000 0.790 655 P CB 0.763 32.560 31.700 0.162 0.000 0.951 656 T N -0.689 113.907 114.554 0.071 0.000 2.754 656 T HA 0.061 4.442 4.350 0.052 0.000 0.286 656 T C 1.336 176.101 174.700 0.109 0.000 0.997 656 T CA -0.106 62.037 62.100 0.072 0.000 0.982 656 T CB -0.143 68.719 68.868 -0.011 0.000 1.027 656 T HN 0.528 nan 8.240 nan 0.000 0.529 657 Y N -0.427 119.927 120.300 0.091 0.000 2.274 657 Y HA 0.082 4.663 4.550 0.051 0.000 0.290 657 Y C 2.184 178.188 175.900 0.172 0.000 1.145 657 Y CA 1.274 59.454 58.100 0.134 0.000 1.203 657 Y CB -0.699 37.804 38.460 0.072 0.000 0.984 657 Y HN 0.731 nan 8.280 nan 0.000 0.533 658 E N 0.645 120.419 120.200 -0.709 0.000 2.072 658 E HA -0.141 4.241 4.350 0.052 0.000 0.190 658 E C 1.994 178.512 176.600 -0.136 0.000 0.982 658 E CA 1.190 57.292 56.400 -0.495 0.000 0.803 658 E CB -0.062 29.303 29.700 -0.559 0.000 0.755 658 E HN 0.686 nan 8.360 nan 0.000 0.453 659 E N 0.020 120.171 120.200 -0.081 0.000 2.106 659 E HA -0.202 4.179 4.350 0.052 0.000 0.192 659 E C 1.796 178.427 176.600 0.051 0.000 0.984 659 E CA 0.805 57.203 56.400 -0.004 0.000 0.806 659 E CB -0.114 29.596 29.700 0.015 0.000 0.750 659 E HN 0.279 nan 8.360 nan 0.000 0.458 660 Y N 1.210 121.526 120.300 0.028 0.000 2.200 660 Y HA -0.148 4.434 4.550 0.053 0.000 0.290 660 Y C 1.856 177.819 175.900 0.105 0.000 1.137 660 Y CA 1.318 59.465 58.100 0.078 0.000 1.163 660 Y CB -0.001 38.530 38.460 0.119 0.000 0.988 660 Y HN -0.064 nan 8.280 nan 0.000 0.518 661 L N -0.406 120.898 121.223 0.136 0.000 2.179 661 L HA 0.169 4.541 4.340 0.052 0.000 0.208 661 L C 1.022 177.944 176.870 0.086 0.000 1.096 661 L CA 0.564 55.508 54.840 0.174 0.000 0.779 661 L CB -0.911 41.375 42.059 0.379 0.000 0.922 661 L HN 0.422 nan 8.230 nan 0.000 0.443 662 G N -0.667 108.151 108.800 0.031 0.000 2.785 662 G HA2 -0.209 3.782 3.960 0.052 0.000 0.686 662 G HA3 -0.209 3.782 3.960 0.052 0.000 0.686 662 G C 0.347 175.271 174.900 0.040 0.000 1.155 662 G CA -0.257 44.851 45.100 0.013 0.000 0.760 662 G HN 0.017 nan 8.290 nan 0.000 0.624 663 T N 0.939 115.500 114.554 0.012 0.000 2.759 663 T HA -0.105 4.276 4.350 0.052 0.000 0.269 663 T C 1.977 176.693 174.700 0.026 0.000 1.042 663 T CA 2.045 64.152 62.100 0.012 0.000 1.140 663 T CB -0.218 68.649 68.868 -0.001 0.000 0.864 663 T HN 0.716 nan 8.240 nan 0.000 0.455 664 E N -0.105 120.114 120.200 0.031 0.000 2.055 664 E HA -0.256 4.126 4.350 0.052 0.000 0.209 664 E C 2.000 178.659 176.600 0.099 0.000 1.036 664 E CA 1.744 58.171 56.400 0.045 0.000 0.849 664 E CB -0.248 29.471 29.700 0.031 0.000 0.767 664 E HN 0.539 nan 8.360 nan 0.000 0.461 665 Y N 0.461 120.740 120.300 -0.035 0.000 2.220 665 Y HA -0.127 4.456 4.550 0.054 0.000 0.291 665 Y C 2.074 177.962 175.900 -0.020 0.000 1.129 665 Y CA 0.887 58.966 58.100 -0.035 0.000 1.161 665 Y CB -0.427 38.014 38.460 -0.032 0.000 0.997 665 Y HN -0.085 nan 8.280 nan 0.000 0.522 666 V N 0.205 120.096 119.914 -0.040 0.000 2.490 666 V HA -0.314 3.838 4.120 0.052 0.000 0.250 666 V C 2.466 178.510 176.094 -0.083 0.000 1.061 666 V CA 2.496 64.753 62.300 -0.072 0.000 1.064 666 V CB -1.340 30.525 31.823 0.070 0.000 0.670 666 V HN 0.671 nan 8.190 nan 0.000 0.461 667 T N -1.998 112.529 114.554 -0.045 0.000 2.937 667 T HA 0.045 4.426 4.350 0.052 0.000 0.260 667 T C 1.985 176.642 174.700 -0.072 0.000 1.051 667 T CA 1.041 63.120 62.100 -0.036 0.000 1.141 667 T CB -0.267 68.596 68.868 -0.008 0.000 0.879 667 T HN 0.414 nan 8.240 nan 0.000 0.459 668 A N 2.207 124.983 122.820 -0.074 0.000 1.884 668 A HA -0.042 4.310 4.320 0.052 0.000 0.219 668 A C 2.365 179.846 177.584 -0.172 0.000 1.197 668 A CA 1.958 53.946 52.037 -0.081 0.000 0.637 668 A CB -1.082 17.920 19.000 0.003 0.000 0.827 668 A HN 0.597 nan 8.150 nan 0.000 0.450 669 I N -0.407 119.956 120.570 -0.345 0.000 2.179 669 I HA -0.284 3.917 4.170 0.052 0.000 0.242 669 I C 2.995 178.897 176.117 -0.358 0.000 1.088 669 I CA 1.101 62.108 61.300 -0.489 0.000 1.357 669 I CB -0.426 36.969 38.000 -1.007 0.000 1.051 669 I HN 0.377 nan 8.210 nan 0.000 0.409 670 A N 0.968 123.634 122.820 -0.257 0.000 1.883 670 A HA -0.236 4.115 4.320 0.052 0.000 0.217 670 A C 2.140 179.698 177.584 -0.042 0.000 1.186 670 A CA 1.997 53.993 52.037 -0.069 0.000 0.624 670 A CB -0.773 18.245 19.000 0.030 0.000 0.822 670 A HN 0.438 nan 8.150 nan 0.000 0.444 671 N N -0.340 118.329 118.700 -0.053 0.000 2.104 671 N HA -0.155 4.616 4.740 0.052 0.000 0.190 671 N C 1.677 177.172 175.510 -0.024 0.000 1.024 671 N CA 1.696 54.728 53.050 -0.030 0.000 0.853 671 N CB -0.452 38.016 38.487 -0.031 0.000 1.008 671 N HN 0.440 nan 8.380 nan 0.000 0.424 672 L N 2.077 123.268 121.223 -0.054 0.000 2.141 672 L HA -0.051 4.320 4.340 0.052 0.000 0.209 672 L C 1.807 178.690 176.870 0.021 0.000 1.094 672 L CA 1.643 56.462 54.840 -0.034 0.000 0.763 672 L CB -0.317 41.681 42.059 -0.102 0.000 0.908 672 L HN -0.081 nan 8.230 nan 0.000 0.437 673 K N 0.093 120.489 120.400 -0.006 0.000 2.283 673 K HA -0.098 4.253 4.320 0.052 0.000 0.202 673 K C 1.816 178.453 176.600 0.062 0.000 1.048 673 K CA 0.740 57.048 56.287 0.036 0.000 0.948 673 K CB -0.185 32.326 32.500 0.018 0.000 0.742 673 K HN 0.478 nan 8.250 nan 0.000 0.458 674 K N 0.268 120.696 120.400 0.047 0.000 2.209 674 K HA -0.102 4.249 4.320 0.052 0.000 0.204 674 K C 2.154 178.790 176.600 0.061 0.000 1.048 674 K CA 0.981 57.296 56.287 0.047 0.000 0.940 674 K CB -0.344 32.174 32.500 0.031 0.000 0.729 674 K HN 0.139 nan 8.250 nan 0.000 0.451 675 c N 0.845 119.504 118.600 0.098 0.000 2.450 675 c HA 0.056 4.657 4.570 0.052 0.000 0.279 675 c C 1.832 175.999 174.090 0.129 0.000 1.335 675 c CA 0.044 56.446 56.329 0.121 0.000 1.749 675 c CB -0.316 42.328 42.510 0.223 0.000 1.963 675 c HN 0.302 nan 8.230 nan 0.000 0.501 682 E N 0.331 120.547 120.200 0.027 0.000 2.935 682 E HA 0.689 5.071 4.350 0.052 0.000 0.321 682 E C -1.530 175.067 176.600 -0.004 0.000 1.070 682 E CA -0.122 56.286 56.400 0.013 0.000 0.882 682 E CB 0.850 30.561 29.700 0.019 0.000 1.224 682 E HN 0.525 nan 8.360 nan 0.000 0.445 683 A N 1.578 124.383 122.820 -0.024 0.000 2.361 683 A HA 0.537 4.889 4.320 0.052 0.000 0.297 683 A C -1.153 176.401 177.584 -0.051 0.000 1.036 683 A CA -0.361 51.660 52.037 -0.028 0.000 0.589 683 A CB 0.572 19.562 19.000 -0.017 0.000 1.418 683 A HN 1.068 nan 8.150 nan 0.000 0.539 684 c N 1.006 119.583 118.600 -0.039 0.000 2.648 684 c HA 0.524 5.125 4.570 0.052 0.000 0.419 684 c C 1.697 175.734 174.090 -0.087 0.000 1.352 684 c CA 0.463 56.766 56.329 -0.044 0.000 1.816 684 c CB -0.241 42.280 42.510 0.019 0.000 2.598 684 c HN 1.747 nan 8.230 nan 0.000 0.598 685 A N 4.843 127.524 122.820 -0.231 0.000 2.261 685 A HA 0.351 4.702 4.320 0.052 0.000 0.208 685 A C 0.220 177.399 177.584 -0.676 0.000 1.223 685 A CA 0.376 52.152 52.037 -0.435 0.000 0.833 685 A CB -0.397 18.290 19.000 -0.522 0.000 0.830 685 A HN 0.770 nan 8.150 nan 0.000 0.483 686 F N 0.000 119.939 119.950 -0.019 0.000 2.286 686 F HA 0.000 4.558 4.527 0.052 0.000 0.279 686 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 686 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574