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 2dp8_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 0.000 176.123 175.900 0.371 0.000 1.272 342 Y CA 0.000 58.297 58.100 0.329 0.000 1.940 342 Y CB 0.000 38.551 38.460 0.151 0.000 1.050 343 T N 3.421 118.344 114.554 0.616 0.000 2.603 343 T HA 0.279 4.661 4.350 0.054 0.000 0.266 343 T C -1.562 173.220 174.700 0.137 0.000 2.013 343 T CA -0.929 61.156 62.100 -0.025 0.000 0.958 343 T CB 0.585 69.401 68.868 -0.087 0.000 2.187 343 T HN 0.900 nan 8.240 nan 0.000 0.443 344 R N 0.842 121.348 120.500 0.010 0.000 2.566 344 R HA 0.343 4.715 4.340 0.054 0.000 0.273 344 R C -0.649 175.707 176.300 0.094 0.000 0.981 344 R CA 0.166 56.277 56.100 0.018 0.000 1.091 344 R CB 0.168 30.451 30.300 -0.028 0.000 0.924 344 R HN 0.345 nan 8.270 nan 0.000 0.411 345 V N 4.621 124.561 119.914 0.043 0.000 2.495 345 V HA 0.216 4.368 4.120 0.054 0.000 0.298 345 V C -0.287 175.832 176.094 0.041 0.000 1.031 345 V CA -0.736 61.610 62.300 0.077 0.000 0.871 345 V CB 2.128 34.018 31.823 0.111 0.000 0.988 345 V HN 0.430 nan 8.190 nan 0.000 0.432 346 V N 4.643 124.585 119.914 0.046 0.000 2.364 346 V HA 0.288 4.440 4.120 0.054 0.000 0.272 346 V C -0.095 176.038 176.094 0.066 0.000 1.036 346 V CA -0.539 61.776 62.300 0.024 0.000 0.880 346 V CB 1.075 32.891 31.823 -0.011 0.000 0.991 346 V HN 0.839 nan 8.190 nan 0.000 0.460 347 W N 4.806 126.041 121.300 -0.108 0.000 2.313 347 W HA 0.424 5.115 4.660 0.052 0.000 0.328 347 W C -0.326 176.168 176.519 -0.041 0.000 1.197 347 W CA -0.599 56.714 57.345 -0.053 0.000 1.235 347 W CB 1.761 31.188 29.460 -0.054 0.000 1.158 347 W HN 0.577 nan 8.180 nan 0.000 0.578 348 c N 5.258 123.693 118.600 -0.274 0.000 2.264 348 c HA 0.721 5.323 4.570 0.054 0.000 0.324 348 c C 0.274 174.364 174.090 0.000 0.000 1.267 348 c CA -0.322 55.928 56.329 -0.131 0.000 1.618 348 c CB -0.808 41.569 42.510 -0.221 0.000 2.278 348 c HN 0.567 nan 8.230 nan 0.000 0.499 349 A N 5.148 128.021 122.820 0.088 0.000 2.301 349 A HA 0.671 5.023 4.320 0.054 0.000 0.312 349 A C -0.506 177.090 177.584 0.021 0.000 1.182 349 A CA -0.308 51.799 52.037 0.118 0.000 0.826 349 A CB 0.723 19.802 19.000 0.131 0.000 1.134 349 A HN 0.832 nan 8.150 nan 0.000 0.501 350 V N 2.934 122.855 119.914 0.012 0.000 2.304 350 V HA 0.622 4.774 4.120 0.054 0.000 0.269 350 V C 0.842 176.907 176.094 -0.048 0.000 1.036 350 V CA 0.832 63.104 62.300 -0.046 0.000 0.840 350 V CB -0.461 31.319 31.823 -0.070 0.000 1.036 350 V HN 1.928 nan 8.190 nan 0.000 0.466 351 G N 7.227 115.995 108.800 -0.054 0.000 2.712 351 G HA2 -0.091 3.901 3.960 0.054 0.000 0.683 351 G HA3 -0.091 3.901 3.960 0.054 0.000 0.683 351 G C -2.181 172.707 174.900 -0.020 0.000 1.320 351 G CA -0.302 44.765 45.100 -0.055 0.000 0.847 351 G HN 0.487 nan 8.290 nan 0.000 0.553 352 P HA 0.084 nan 4.420 nan 0.000 0.221 352 P C 1.384 178.695 177.300 0.018 0.000 1.150 352 P CA 1.618 64.716 63.100 -0.002 0.000 0.800 352 P CB 0.124 31.819 31.700 -0.008 0.000 0.787 353 E N -0.129 120.086 120.200 0.025 0.000 2.122 353 E HA -0.098 4.285 4.350 0.054 0.000 0.190 353 E C 1.911 178.552 176.600 0.069 0.000 0.977 353 E CA 0.625 57.055 56.400 0.049 0.000 0.820 353 E CB -0.273 29.462 29.700 0.058 0.000 0.770 353 E HN 0.376 nan 8.360 nan 0.000 0.462 354 E N 1.108 121.351 120.200 0.072 0.000 2.077 354 E HA -0.244 4.139 4.350 0.054 0.000 0.193 354 E C 2.170 178.832 176.600 0.104 0.000 0.989 354 E CA 0.839 57.301 56.400 0.102 0.000 0.800 354 E CB -0.047 29.717 29.700 0.106 0.000 0.746 354 E HN 0.240 nan 8.360 nan 0.000 0.452 355 Q N 1.490 121.331 119.800 0.070 0.000 2.061 355 Q HA -0.261 4.112 4.340 0.054 0.000 0.204 355 Q C 2.180 178.212 176.000 0.053 0.000 0.984 355 Q CA 1.923 57.760 55.803 0.056 0.000 0.846 355 Q CB -0.041 28.713 28.738 0.027 0.000 0.902 355 Q HN 0.039 nan 8.270 nan 0.000 0.421 356 K N 0.427 120.856 120.400 0.050 0.000 2.057 356 K HA -0.205 4.147 4.320 0.054 0.000 0.207 356 K C 2.130 178.768 176.600 0.065 0.000 1.049 356 K CA 1.646 57.960 56.287 0.044 0.000 0.931 356 K CB -0.091 32.435 32.500 0.043 0.000 0.714 356 K HN 0.063 nan 8.250 nan 0.000 0.440 357 K N 0.187 120.649 120.400 0.103 0.000 2.103 357 K HA -0.141 4.211 4.320 0.054 0.000 0.204 357 K C 2.203 178.907 176.600 0.174 0.000 1.052 357 K CA 1.362 57.745 56.287 0.160 0.000 0.945 357 K CB -0.281 32.331 32.500 0.185 0.000 0.722 357 K HN 0.319 nan 8.250 nan 0.000 0.443 358 c N 1.394 120.092 118.600 0.163 0.000 2.425 358 c HA -0.058 4.545 4.570 0.054 0.000 0.277 358 c C 2.539 176.646 174.090 0.029 0.000 1.280 358 c CA 1.042 57.474 56.329 0.173 0.000 1.744 358 c CB -0.687 41.921 42.510 0.162 0.000 1.989 358 c HN 0.548 nan 8.230 nan 0.000 0.491 359 Q N -0.316 119.481 119.800 -0.005 0.000 2.124 359 Q HA -0.220 4.153 4.340 0.054 0.000 0.202 359 Q C 2.401 178.321 176.000 -0.132 0.000 0.977 359 Q CA 1.766 57.531 55.803 -0.064 0.000 0.850 359 Q CB -0.159 28.556 28.738 -0.038 0.000 0.901 359 Q HN 0.742 nan 8.270 nan 0.000 0.429 360 Q N -0.644 119.069 119.800 -0.145 0.000 2.050 360 Q HA -0.208 4.164 4.340 0.054 0.000 0.202 360 Q C 1.777 177.386 176.000 -0.651 0.000 0.980 360 Q CA 1.370 56.986 55.803 -0.311 0.000 0.840 360 Q CB -0.300 28.312 28.738 -0.210 0.000 0.898 360 Q HN 0.479 nan 8.270 nan 0.000 0.424 361 W N 1.039 121.770 121.300 -0.948 0.000 2.338 361 W HA -0.175 4.518 4.660 0.054 0.000 0.304 361 W C 2.424 178.584 176.519 -0.598 0.000 1.212 361 W CA 1.541 58.233 57.345 -1.089 0.000 1.264 361 W CB -0.845 28.318 29.460 -0.495 0.000 1.142 361 W HN 0.013 nan 8.180 nan 0.000 0.512 362 S N -0.168 115.329 115.700 -0.338 0.000 2.353 362 S HA -0.318 4.185 4.470 0.054 0.000 0.222 362 S C 2.011 176.474 174.600 -0.228 0.000 1.035 362 S CA 2.002 60.004 58.200 -0.330 0.000 1.025 362 S CB -0.679 62.382 63.200 -0.232 0.000 0.902 362 S HN 0.562 nan 8.310 nan 0.000 0.440 363 Q N -0.125 119.550 119.800 -0.208 0.000 2.061 363 Q HA -0.156 4.216 4.340 0.054 0.000 0.204 363 Q C 2.149 178.076 176.000 -0.123 0.000 0.984 363 Q CA 1.548 57.264 55.803 -0.146 0.000 0.846 363 Q CB -0.255 28.401 28.738 -0.136 0.000 0.902 363 Q HN 0.443 nan 8.270 nan 0.000 0.421 364 Q N 0.055 119.733 119.800 -0.205 0.000 2.291 364 Q HA -0.081 4.291 4.340 0.054 0.000 0.205 364 Q C 1.963 178.023 176.000 0.100 0.000 0.970 364 Q CA 1.474 57.212 55.803 -0.107 0.000 0.876 364 Q CB 0.113 28.636 28.738 -0.358 0.000 0.935 364 Q HN 0.518 nan 8.270 nan 0.000 0.455 365 S N -1.606 114.121 115.700 0.045 0.000 2.575 365 S HA 0.236 4.738 4.470 0.054 0.000 0.215 365 S C 1.266 175.922 174.600 0.092 0.000 0.966 365 S CA 0.451 58.755 58.200 0.175 0.000 0.911 365 S CB 0.281 63.541 63.200 0.100 0.000 0.780 365 S HN 0.393 nan 8.310 nan 0.000 0.514 366 G N 1.720 110.544 108.800 0.039 0.000 2.198 366 G HA2 -0.305 3.688 3.960 0.054 0.000 0.260 366 G HA3 -0.305 3.688 3.960 0.054 0.000 0.260 366 G C 0.258 175.157 174.900 -0.002 0.000 1.025 366 G CA 0.116 45.233 45.100 0.028 0.000 0.769 366 G HN 0.641 nan 8.290 nan 0.000 0.507 367 Q N -2.424 117.349 119.800 -0.044 0.000 2.494 367 Q HA -0.222 4.150 4.340 0.054 0.000 0.272 367 Q C 1.112 177.074 176.000 -0.063 0.000 1.145 367 Q CA 0.984 56.742 55.803 -0.075 0.000 0.943 367 Q CB -1.409 27.294 28.738 -0.058 0.000 1.338 367 Q HN 0.599 nan 8.270 nan 0.000 0.492 368 N N -0.269 118.409 118.700 -0.037 0.000 2.457 368 N HA 0.048 4.820 4.740 0.054 0.000 0.180 368 N C 0.082 175.553 175.510 -0.066 0.000 1.050 368 N CA 0.596 53.645 53.050 -0.001 0.000 0.906 368 N CB 0.632 39.184 38.487 0.108 0.000 0.968 368 N HN 0.077 nan 8.380 nan 0.000 0.445 369 V N -0.517 119.277 119.914 -0.201 0.000 2.709 369 V HA 0.407 4.559 4.120 0.054 0.000 0.308 369 V C 0.007 175.905 176.094 -0.325 0.000 1.062 369 V CA -0.650 61.439 62.300 -0.351 0.000 0.901 369 V CB 2.173 33.486 31.823 -0.850 0.000 1.003 369 V HN -0.058 nan 8.190 nan 0.000 0.425 370 T N 3.348 117.775 114.554 -0.212 0.000 2.888 370 T HA 0.614 4.997 4.350 0.054 0.000 0.288 370 T C -1.090 173.553 174.700 -0.095 0.000 1.063 370 T CA -0.272 61.740 62.100 -0.147 0.000 1.010 370 T CB 1.485 70.299 68.868 -0.090 0.000 1.214 370 T HN 0.746 nan 8.240 nan 0.000 0.533 371 c N 2.340 120.905 118.600 -0.058 0.000 2.455 371 c HA 0.944 5.546 4.570 0.054 0.000 0.320 371 c C 0.244 174.332 174.090 -0.003 0.000 1.226 371 c CA -0.748 55.579 56.329 -0.003 0.000 1.569 371 c CB 0.311 42.819 42.510 -0.003 0.000 2.200 371 c HN 1.020 nan 8.230 nan 0.000 0.491 372 A N 2.350 125.177 122.820 0.011 0.000 2.380 372 A HA 0.936 5.288 4.320 0.054 0.000 0.315 372 A C -0.415 177.163 177.584 -0.010 0.000 1.101 372 A CA -0.265 51.762 52.037 -0.017 0.000 0.771 372 A CB 1.113 20.087 19.000 -0.042 0.000 1.287 372 A HN 0.783 nan 8.150 nan 0.000 0.436 373 T N 0.696 115.235 114.554 -0.025 0.000 2.876 373 T HA 0.758 5.140 4.350 0.054 0.000 0.289 373 T C -0.247 174.422 174.700 -0.052 0.000 1.014 373 T CA 0.159 62.243 62.100 -0.027 0.000 0.986 373 T CB 1.671 70.528 68.868 -0.017 0.000 1.021 373 T HN 1.441 nan 8.240 nan 0.000 0.458 374 A N 1.064 123.846 122.820 -0.064 0.000 2.532 374 A HA 0.773 5.125 4.320 0.054 0.000 0.290 374 A C 0.820 178.353 177.584 -0.084 0.000 1.143 374 A CA -0.670 51.317 52.037 -0.083 0.000 0.728 374 A CB 1.222 20.155 19.000 -0.112 0.000 1.317 374 A HN 0.650 nan 8.150 nan 0.000 0.414 375 S N -0.456 115.192 115.700 -0.087 0.000 2.478 375 S HA 0.147 4.649 4.470 0.054 0.000 0.222 375 S C 0.863 175.395 174.600 -0.113 0.000 1.008 375 S CA 1.164 59.310 58.200 -0.090 0.000 0.928 375 S CB -0.147 63.008 63.200 -0.075 0.000 0.781 375 S HN 1.259 nan 8.310 nan 0.000 0.518 376 T N -2.476 112.006 114.554 -0.120 0.000 2.865 376 T HA 0.366 4.748 4.350 0.054 0.000 0.294 376 T C 0.760 175.353 174.700 -0.179 0.000 1.119 376 T CA -0.521 61.498 62.100 -0.136 0.000 1.007 376 T CB 1.289 70.099 68.868 -0.097 0.000 1.225 376 T HN -0.194 nan 8.240 nan 0.000 0.515 377 T N 0.860 115.268 114.554 -0.243 0.000 2.821 377 T HA -0.049 4.334 4.350 0.054 0.000 0.267 377 T C 1.324 175.824 174.700 -0.334 0.000 1.046 377 T CA 1.442 63.307 62.100 -0.392 0.000 1.139 377 T CB -0.531 67.833 68.868 -0.841 0.000 0.871 377 T HN 0.668 nan 8.240 nan 0.000 0.454 378 D N 1.358 121.625 120.400 -0.222 0.000 2.123 378 D HA -0.093 4.579 4.640 0.054 0.000 0.196 378 D C 1.901 178.018 176.300 -0.306 0.000 0.992 378 D CA 0.992 54.908 54.000 -0.139 0.000 0.833 378 D CB -0.351 40.485 40.800 0.060 0.000 0.954 378 D HN 0.284 nan 8.370 nan 0.000 0.455 379 D N -0.444 119.813 120.400 -0.239 0.000 2.144 379 D HA -0.086 4.586 4.640 0.054 0.000 0.200 379 D C 2.147 178.292 176.300 -0.259 0.000 0.978 379 D CA 0.407 54.257 54.000 -0.250 0.000 0.833 379 D CB -0.435 40.265 40.800 -0.167 0.000 0.961 379 D HN 0.195 nan 8.370 nan 0.000 0.470 380 c N 0.615 119.072 118.600 -0.237 0.000 2.429 380 c HA -0.110 4.492 4.570 0.054 0.000 0.277 380 c C 2.594 176.534 174.090 -0.251 0.000 1.262 380 c CA -0.015 56.178 56.329 -0.226 0.000 1.733 380 c CB -0.723 41.656 42.510 -0.218 0.000 2.010 380 c HN 0.308 nan 8.230 nan 0.000 0.483 381 I N 0.693 121.098 120.570 -0.276 0.000 2.194 381 I HA -0.154 4.048 4.170 0.054 0.000 0.246 381 I C 2.501 178.432 176.117 -0.310 0.000 1.093 381 I CA 1.576 62.723 61.300 -0.255 0.000 1.355 381 I CB -1.752 36.132 38.000 -0.193 0.000 1.046 381 I HN 0.140 nan 8.210 nan 0.000 0.413 382 V N 0.695 120.336 119.914 -0.456 0.000 2.343 382 V HA -0.234 3.918 4.120 0.054 0.000 0.247 382 V C 2.608 178.556 176.094 -0.244 0.000 1.051 382 V CA 1.363 63.409 62.300 -0.423 0.000 1.036 382 V CB -0.466 31.045 31.823 -0.519 0.000 0.654 382 V HN 0.335 nan 8.190 nan 0.000 0.451 383 L N -0.600 120.494 121.223 -0.215 0.000 2.131 383 L HA -0.146 4.227 4.340 0.054 0.000 0.210 383 L C 2.389 179.176 176.870 -0.138 0.000 1.092 383 L CA 1.025 55.771 54.840 -0.156 0.000 0.759 383 L CB -0.560 41.413 42.059 -0.144 0.000 0.903 383 L HN 0.221 nan 8.230 nan 0.000 0.435 384 V N -0.202 119.618 119.914 -0.156 0.000 2.323 384 V HA -0.251 3.901 4.120 0.054 0.000 0.244 384 V C 2.394 178.426 176.094 -0.102 0.000 1.041 384 V CA 1.322 63.543 62.300 -0.132 0.000 1.025 384 V CB -0.320 31.413 31.823 -0.150 0.000 0.656 384 V HN 0.317 nan 8.190 nan 0.000 0.451 385 L N -0.237 120.921 121.223 -0.109 0.000 2.013 385 L HA -0.256 4.116 4.340 0.054 0.000 0.212 385 L C 2.628 179.459 176.870 -0.066 0.000 1.073 385 L CA 1.871 56.665 54.840 -0.077 0.000 0.753 385 L CB -0.607 41.406 42.059 -0.076 0.000 0.890 385 L HN 0.299 nan 8.230 nan 0.000 0.432 386 K N -0.536 119.815 120.400 -0.080 0.000 2.283 386 K HA -0.056 4.297 4.320 0.054 0.000 0.202 386 K C 1.311 177.878 176.600 -0.056 0.000 1.048 386 K CA 0.817 57.065 56.287 -0.064 0.000 0.948 386 K CB -0.046 32.410 32.500 -0.074 0.000 0.742 386 K HN 0.537 nan 8.250 nan 0.000 0.458 387 G N 1.345 110.108 108.800 -0.061 0.000 2.157 387 G HA2 -0.262 3.731 3.960 0.054 0.000 0.239 387 G HA3 -0.262 3.731 3.960 0.054 0.000 0.239 387 G C 0.472 175.340 174.900 -0.053 0.000 0.982 387 G CA 0.380 45.449 45.100 -0.051 0.000 0.650 387 G HN 0.411 nan 8.290 nan 0.000 0.527 388 E N -0.134 120.028 120.200 -0.064 0.000 2.371 388 E HA 0.465 4.847 4.350 0.054 0.000 0.194 388 E C 1.272 177.833 176.600 -0.065 0.000 1.012 388 E CA 0.768 57.132 56.400 -0.061 0.000 0.860 388 E CB 0.308 29.969 29.700 -0.065 0.000 0.811 388 E HN 0.836 nan 8.360 nan 0.000 0.502 389 A N 0.213 122.985 122.820 -0.080 0.000 2.515 389 A HA 0.332 4.684 4.320 0.054 0.000 0.296 389 A C -0.475 177.052 177.584 -0.093 0.000 1.094 389 A CA -0.742 51.240 52.037 -0.090 0.000 0.718 389 A CB 1.400 20.324 19.000 -0.127 0.000 1.307 389 A HN -0.114 nan 8.150 nan 0.000 0.408 390 D N 0.011 120.358 120.400 -0.090 0.000 2.338 390 D HA 0.403 5.075 4.640 0.054 0.000 0.224 390 D C 0.656 176.862 176.300 -0.157 0.000 0.967 390 D CA 1.684 55.641 54.000 -0.071 0.000 0.896 390 D CB 0.701 41.510 40.800 0.015 0.000 1.028 390 D HN 0.822 nan 8.370 nan 0.000 0.493 391 A N 0.318 122.942 122.820 -0.325 0.000 2.612 391 A HA 0.690 5.042 4.320 0.054 0.000 0.293 391 A C -1.663 175.216 177.584 -1.175 0.000 1.075 391 A CA -0.746 50.943 52.037 -0.581 0.000 0.680 391 A CB 1.346 20.063 19.000 -0.471 0.000 1.279 391 A HN 0.159 nan 8.150 nan 0.000 0.411 392 L N -1.121 119.485 121.223 -1.029 0.000 2.710 392 L HA 0.754 5.126 4.340 0.054 0.000 0.260 392 L C -1.181 175.501 176.870 -0.314 0.000 0.993 392 L CA -0.924 53.344 54.840 -0.953 0.000 0.877 392 L CB 1.863 43.594 42.059 -0.548 0.000 1.461 392 L HN 0.644 nan 8.230 nan 0.000 0.413 393 N N 1.235 119.935 118.700 0.000 0.000 2.479 393 N HA 0.748 5.520 4.740 0.054 0.000 0.285 393 N C -1.542 174.028 175.510 0.100 0.000 1.075 393 N CA -0.190 52.948 53.050 0.147 0.000 0.967 393 N CB 1.128 39.709 38.487 0.157 0.000 1.137 393 N HN 0.711 nan 8.380 nan 0.000 0.472 394 L N 1.527 122.825 121.223 0.125 0.000 2.422 394 L HA 0.352 4.724 4.340 0.054 0.000 0.264 394 L C -0.095 176.750 176.870 -0.043 0.000 0.984 394 L CA -1.056 53.842 54.840 0.097 0.000 0.819 394 L CB 1.977 44.106 42.059 0.118 0.000 1.330 394 L HN 0.612 nan 8.230 nan 0.000 0.410 395 D N 1.506 121.736 120.400 -0.283 0.000 2.378 395 D HA -0.007 4.666 4.640 0.054 0.000 0.238 395 D C 1.085 177.378 176.300 -0.011 0.000 1.180 395 D CA 0.546 54.140 54.000 -0.677 0.000 0.895 395 D CB 2.068 42.567 40.800 -0.502 0.000 1.192 395 D HN 0.707 nan 8.370 nan 0.000 0.438 396 G N 2.157 111.063 108.800 0.176 0.000 2.505 396 G HA2 -0.279 3.713 3.960 0.054 0.000 0.220 396 G HA3 -0.279 3.713 3.960 0.054 0.000 0.220 396 G C 1.418 176.532 174.900 0.357 0.000 1.145 396 G CA 1.104 46.413 45.100 0.349 0.000 0.761 396 G HN 0.644 nan 8.290 nan 0.000 0.571 397 G N -0.375 108.551 108.800 0.209 0.000 2.450 397 G HA2 -0.177 3.815 3.960 0.054 0.000 0.220 397 G HA3 -0.177 3.815 3.960 0.054 0.000 0.220 397 G C 1.581 176.538 174.900 0.095 0.000 1.130 397 G CA 1.067 46.221 45.100 0.089 0.000 0.760 397 G HN 0.473 nan 8.290 nan 0.000 0.557 398 Y N 0.305 120.700 120.300 0.159 0.000 2.365 398 Y HA 0.167 4.750 4.550 0.056 0.000 0.293 398 Y C 2.689 178.658 175.900 0.115 0.000 1.119 398 Y CA -0.684 57.485 58.100 0.115 0.000 1.203 398 Y CB -0.172 38.320 38.460 0.053 0.000 1.026 398 Y HN 0.043 nan 8.280 nan 0.000 0.549 399 I N -0.651 120.095 120.570 0.294 0.000 2.335 399 I HA -0.349 3.853 4.170 0.054 0.000 0.251 399 I C 2.188 178.427 176.117 0.203 0.000 1.129 399 I CA 1.417 62.859 61.300 0.235 0.000 1.402 399 I CB -1.517 36.678 38.000 0.325 0.000 1.069 399 I HN 0.263 nan 8.210 nan 0.000 0.424 400 Y N 1.872 122.256 120.300 0.140 0.000 2.184 400 Y HA -0.220 4.363 4.550 0.056 0.000 0.290 400 Y C 2.760 178.633 175.900 -0.045 0.000 1.129 400 Y CA 2.216 60.370 58.100 0.089 0.000 1.144 400 Y CB -0.423 38.078 38.460 0.069 0.000 0.995 400 Y HN 0.058 nan 8.280 nan 0.000 0.513 401 T N 0.790 115.421 114.554 0.129 0.000 2.635 401 T HA -0.275 4.108 4.350 0.054 0.000 0.267 401 T C 2.077 176.724 174.700 -0.087 0.000 1.040 401 T CA 1.861 63.984 62.100 0.039 0.000 1.156 401 T CB -0.900 68.098 68.868 0.216 0.000 0.863 401 T HN 0.506 nan 8.240 nan 0.000 0.430 402 A N 1.081 123.875 122.820 -0.043 0.000 1.978 402 A HA 0.069 4.421 4.320 0.054 0.000 0.220 402 A C 2.562 179.985 177.584 -0.269 0.000 1.170 402 A CA 1.931 53.914 52.037 -0.090 0.000 0.636 402 A CB -1.217 17.755 19.000 -0.047 0.000 0.810 402 A HN 0.542 nan 8.150 nan 0.000 0.448 403 G N -0.620 107.831 108.800 -0.582 0.000 2.403 403 G HA2 -0.132 3.860 3.960 0.054 0.000 0.216 403 G HA3 -0.132 3.860 3.960 0.054 0.000 0.216 403 G C 1.577 175.912 174.900 -0.941 0.000 1.154 403 G CA 0.732 45.136 45.100 -1.160 0.000 0.784 403 G HN 0.420 nan 8.290 nan 0.000 0.538 404 K N 0.101 120.068 120.400 -0.722 0.000 2.147 404 K HA -0.036 4.316 4.320 0.054 0.000 0.205 404 K C 2.077 178.557 176.600 -0.200 0.000 1.049 404 K CA 0.705 56.776 56.287 -0.360 0.000 0.936 404 K CB -0.440 31.868 32.500 -0.320 0.000 0.722 404 K HN 0.339 nan 8.250 nan 0.000 0.446 405 c N 0.188 118.680 118.600 -0.181 0.000 2.626 405 c HA 0.210 4.812 4.570 0.054 0.000 0.266 405 c C 1.430 175.479 174.090 -0.068 0.000 1.317 405 c CA 0.257 56.544 56.329 -0.070 0.000 1.716 405 c CB -0.896 41.627 42.510 0.022 0.000 1.819 405 c HN 0.715 nan 8.230 nan 0.000 0.578 406 G N 0.521 109.255 108.800 -0.110 0.000 2.141 406 G HA2 -0.190 3.802 3.960 0.054 0.000 0.231 406 G HA3 -0.190 3.802 3.960 0.054 0.000 0.231 406 G C -0.021 174.851 174.900 -0.048 0.000 0.984 406 G CA -0.304 44.762 45.100 -0.056 0.000 0.660 406 G HN 0.489 nan 8.290 nan 0.000 0.525 407 L N 0.549 121.721 121.223 -0.084 0.000 2.399 407 L HA 0.708 5.080 4.340 0.054 0.000 0.266 407 L C 0.976 177.826 176.870 -0.033 0.000 1.114 407 L CA -0.895 53.910 54.840 -0.057 0.000 0.804 407 L CB 1.508 43.523 42.059 -0.074 0.000 1.146 407 L HN 0.273 nan 8.230 nan 0.000 0.451 408 V N -0.275 119.639 119.914 -0.001 0.000 2.823 408 V HA 0.578 4.730 4.120 0.054 0.000 0.312 408 V C -2.633 173.469 176.094 0.013 0.000 1.072 408 V CA -2.719 59.602 62.300 0.036 0.000 0.937 408 V CB 1.477 33.332 31.823 0.053 0.000 1.013 408 V HN 0.497 nan 8.190 nan 0.000 0.430 409 P HA 0.254 nan 4.420 nan 0.000 0.266 409 P C 0.265 177.547 177.300 -0.031 0.000 1.195 409 P CA 0.234 63.280 63.100 -0.089 0.000 0.768 409 P CB 1.219 32.788 31.700 -0.217 0.000 0.838 410 V N 2.598 122.506 119.914 -0.011 0.000 3.103 410 V HA 0.253 4.406 4.120 0.054 0.000 0.229 410 V C 0.477 176.614 176.094 0.072 0.000 1.304 410 V CA 0.630 62.960 62.300 0.051 0.000 1.298 410 V CB 0.041 31.915 31.823 0.085 0.000 1.093 410 V HN 0.335 nan 8.190 nan 0.000 0.489 411 L N -0.370 120.906 121.223 0.087 0.000 2.506 411 L HA 0.831 5.203 4.340 0.054 0.000 0.257 411 L C -0.959 175.983 176.870 0.120 0.000 0.964 411 L CA -0.460 54.450 54.840 0.118 0.000 0.836 411 L CB 2.205 44.368 42.059 0.173 0.000 1.384 411 L HN 0.148 nan 8.230 nan 0.000 0.410 412 A N 1.191 124.087 122.820 0.127 0.000 2.356 412 A HA 0.646 4.998 4.320 0.054 0.000 0.323 412 A C -0.667 177.009 177.584 0.153 0.000 1.119 412 A CA -0.555 51.583 52.037 0.168 0.000 0.790 412 A CB 1.119 20.264 19.000 0.242 0.000 1.273 412 A HN 0.727 nan 8.150 nan 0.000 0.452 413 E N 0.735 121.044 120.200 0.180 0.000 2.414 413 E HA 0.073 4.455 4.350 0.054 0.000 0.263 413 E C -0.598 176.014 176.600 0.019 0.000 1.000 413 E CA 0.349 56.792 56.400 0.073 0.000 0.914 413 E CB 0.476 30.242 29.700 0.109 0.000 0.948 413 E HN 0.592 nan 8.360 nan 0.000 0.444 414 N N 1.922 120.573 118.700 -0.082 0.000 2.346 414 N HA 0.231 5.003 4.740 0.054 0.000 0.289 414 N C -1.080 174.350 175.510 -0.134 0.000 1.027 414 N CA -0.659 52.346 53.050 -0.075 0.000 0.864 414 N CB 1.217 39.670 38.487 -0.056 0.000 1.370 414 N HN 0.369 nan 8.380 nan 0.000 0.481 415 R N 1.108 121.541 120.500 -0.111 0.000 2.828 415 R HA 0.513 4.885 4.340 0.054 0.000 0.264 415 R C -0.764 175.471 176.300 -0.108 0.000 1.022 415 R CA -0.922 55.099 56.100 -0.132 0.000 1.021 415 R CB 0.769 30.985 30.300 -0.139 0.000 1.163 415 R HN 0.091 nan 8.270 nan 0.000 0.494 416 K N 1.231 121.565 120.400 -0.110 0.000 2.510 416 K HA -0.069 4.284 4.320 0.054 0.000 0.272 416 K C -0.368 176.178 176.600 -0.091 0.000 1.025 416 K CA 0.912 57.142 56.287 -0.095 0.000 1.134 416 K CB -0.057 32.382 32.500 -0.102 0.000 0.827 416 K HN 0.816 nan 8.250 nan 0.000 0.485 417 S N -0.360 115.297 115.700 -0.070 0.000 2.709 417 S HA 0.599 5.101 4.470 0.054 0.000 0.302 417 S C 0.426 174.997 174.600 -0.048 0.000 1.127 417 S CA -0.282 57.881 58.200 -0.061 0.000 0.905 417 S CB 2.070 65.245 63.200 -0.041 0.000 1.151 417 S HN 0.377 nan 8.310 nan 0.000 0.510 418 S N -0.279 115.398 115.700 -0.038 0.000 2.727 418 S HA 0.323 4.825 4.470 0.054 0.000 0.249 418 S C 0.338 174.939 174.600 0.000 0.000 1.079 418 S CA -0.188 57.995 58.200 -0.029 0.000 0.912 418 S CB -0.216 62.957 63.200 -0.046 0.000 0.861 418 S HN 0.747 nan 8.310 nan 0.000 0.484 419 K N 1.031 121.445 120.400 0.024 0.000 2.098 419 K HA 0.254 4.606 4.320 0.054 0.000 0.261 419 K C -0.970 175.741 176.600 0.186 0.000 0.987 419 K CA -0.267 56.076 56.287 0.094 0.000 0.916 419 K CB 0.188 32.756 32.500 0.112 0.000 1.039 419 K HN 0.454 nan 8.250 nan 0.000 0.455 420 H N 0.550 119.604 119.070 -0.026 0.000 3.094 420 H HA -0.148 4.440 4.556 0.054 0.000 0.336 420 H C 0.069 175.383 175.328 -0.023 0.000 1.069 420 H CA 0.567 56.602 56.048 -0.021 0.000 1.079 420 H CB -0.821 28.930 29.762 -0.019 0.000 1.599 420 H HN 0.690 nan 8.280 nan 0.000 0.380 421 S N 0.881 116.590 115.700 0.015 0.000 2.460 421 S HA -0.035 4.467 4.470 0.054 0.000 0.226 421 S C 2.053 176.649 174.600 -0.006 0.000 1.057 421 S CA 0.678 58.879 58.200 0.002 0.000 0.948 421 S CB 0.261 63.452 63.200 -0.014 0.000 0.822 421 S HN 0.643 nan 8.310 nan 0.000 0.512 422 S N 0.949 116.639 115.700 -0.017 0.000 2.496 422 S HA 0.228 4.731 4.470 0.054 0.000 0.224 422 S C 0.467 175.064 174.600 -0.004 0.000 0.996 422 S CA -0.168 58.023 58.200 -0.014 0.000 0.927 422 S CB -0.564 62.623 63.200 -0.022 0.000 0.774 422 S HN 0.305 nan 8.310 nan 0.000 0.524 423 L N 2.958 124.185 121.223 0.007 0.000 2.456 423 L HA 0.309 4.681 4.340 0.054 0.000 0.272 423 L C 0.453 177.332 176.870 0.015 0.000 1.189 423 L CA 0.261 55.111 54.840 0.018 0.000 0.846 423 L CB -0.083 42.003 42.059 0.044 0.000 1.111 423 L HN 0.199 nan 8.230 nan 0.000 0.475 424 D N 0.817 121.225 120.400 0.013 0.000 2.399 424 D HA -0.031 4.641 4.640 0.054 0.000 0.241 424 D C 1.105 177.411 176.300 0.010 0.000 1.133 424 D CA 0.010 54.015 54.000 0.008 0.000 0.890 424 D CB 0.988 41.793 40.800 0.009 0.000 1.201 424 D HN 0.664 nan 8.370 nan 0.000 0.432 425 c N 2.736 121.337 118.600 0.001 0.000 2.401 425 c HA -0.159 4.444 4.570 0.054 0.000 0.276 425 c C 2.458 176.550 174.090 0.004 0.000 1.233 425 c CA 0.940 57.265 56.329 -0.006 0.000 1.753 425 c CB -0.933 41.563 42.510 -0.023 0.000 2.029 425 c HN 0.617 nan 8.230 nan 0.000 0.478 426 V N 0.822 120.743 119.914 0.013 0.000 2.867 426 V HA -0.117 4.036 4.120 0.054 0.000 0.260 426 V C 1.959 178.074 176.094 0.035 0.000 1.099 426 V CA 1.787 64.103 62.300 0.026 0.000 1.122 426 V CB -0.566 31.277 31.823 0.033 0.000 0.708 426 V HN 0.637 nan 8.190 nan 0.000 0.490 427 L N -1.328 119.915 121.223 0.032 0.000 2.731 427 L HA 0.258 4.630 4.340 0.054 0.000 0.240 427 L C 1.282 178.179 176.870 0.045 0.000 1.120 427 L CA -0.088 54.776 54.840 0.040 0.000 0.913 427 L CB 0.173 42.254 42.059 0.037 0.000 1.213 427 L HN 0.121 nan 8.230 nan 0.000 0.515 428 R N 2.395 122.918 120.500 0.039 0.000 2.491 428 R HA 0.194 4.566 4.340 0.054 0.000 0.283 428 R C -2.316 173.997 176.300 0.022 0.000 1.072 428 R CA -1.438 54.688 56.100 0.043 0.000 1.048 428 R CB 0.665 30.982 30.300 0.029 0.000 0.983 428 R HN -0.161 nan 8.270 nan 0.000 0.450 429 P HA 0.029 nan 4.420 nan 0.000 0.271 429 P C -0.712 176.554 177.300 -0.056 0.000 1.218 429 P CA -0.150 62.928 63.100 -0.037 0.000 0.780 429 P CB 0.810 32.441 31.700 -0.114 0.000 0.901 430 T N -1.321 113.221 114.554 -0.020 0.000 2.913 430 T HA 0.166 4.549 4.350 0.054 0.000 0.297 430 T C 0.880 175.539 174.700 -0.068 0.000 1.029 430 T CA -0.398 61.693 62.100 -0.016 0.000 1.104 430 T CB 0.755 69.658 68.868 0.058 0.000 0.964 430 T HN 0.364 nan 8.240 nan 0.000 0.532 431 E N 1.649 121.808 120.200 -0.068 0.000 2.190 431 E HA 0.308 4.690 4.350 0.054 0.000 0.191 431 E C 1.251 177.789 176.600 -0.104 0.000 0.978 431 E CA 0.381 56.722 56.400 -0.098 0.000 0.839 431 E CB -0.159 29.484 29.700 -0.096 0.000 0.787 431 E HN 1.090 nan 8.360 nan 0.000 0.473 432 G N 1.219 109.978 108.800 -0.067 0.000 2.661 432 G HA2 -0.173 3.820 3.960 0.054 0.000 0.685 432 G HA3 -0.173 3.820 3.960 0.054 0.000 0.685 432 G C -0.936 173.931 174.900 -0.054 0.000 1.298 432 G CA -0.383 44.648 45.100 -0.115 0.000 0.855 432 G HN 0.232 nan 8.290 nan 0.000 0.560 433 Y N -2.071 118.151 120.300 -0.129 0.000 2.602 433 Y HA 0.829 5.408 4.550 0.049 0.000 0.342 433 Y C 0.079 175.882 175.900 -0.163 0.000 1.029 433 Y CA -1.920 56.089 58.100 -0.152 0.000 1.080 433 Y CB 1.340 39.706 38.460 -0.156 0.000 1.284 433 Y HN 0.559 nan 8.280 nan 0.000 0.485 434 L N 3.087 124.317 121.223 0.012 0.000 2.260 434 L HA 0.655 5.028 4.340 0.054 0.000 0.289 434 L C 0.146 177.064 176.870 0.080 0.000 1.057 434 L CA -1.023 53.768 54.840 -0.082 0.000 0.811 434 L CB 1.096 43.072 42.059 -0.139 0.000 1.184 434 L HN 0.899 nan 8.230 nan 0.000 0.429 435 A N 4.706 127.563 122.820 0.060 0.000 2.354 435 A HA 0.600 4.953 4.320 0.054 0.000 0.281 435 A C -0.055 177.636 177.584 0.178 0.000 1.174 435 A CA -0.368 51.763 52.037 0.158 0.000 0.828 435 A CB 0.486 19.550 19.000 0.106 0.000 1.099 435 A HN 0.593 nan 8.150 nan 0.000 0.516 436 V N -0.863 119.175 119.914 0.206 0.000 3.141 436 V HA 0.975 5.127 4.120 0.054 0.000 0.312 436 V C -0.077 176.157 176.094 0.233 0.000 1.157 436 V CA -0.561 61.856 62.300 0.196 0.000 1.041 436 V CB 1.533 33.445 31.823 0.149 0.000 1.071 436 V HN 1.629 nan 8.190 nan 0.000 0.441 437 A N 1.444 124.384 122.820 0.200 0.000 2.318 437 A HA 0.885 5.237 4.320 0.054 0.000 0.317 437 A C -0.716 176.890 177.584 0.036 0.000 1.159 437 A CA -0.633 51.452 52.037 0.079 0.000 0.799 437 A CB 1.389 20.526 19.000 0.228 0.000 1.194 437 A HN 1.432 nan 8.150 nan 0.000 0.479 438 V N 2.796 122.687 119.914 -0.037 0.000 2.628 438 V HA 0.747 4.899 4.120 0.054 0.000 0.306 438 V C 0.198 176.320 176.094 0.046 0.000 1.045 438 V CA -0.469 61.868 62.300 0.062 0.000 0.905 438 V CB 1.242 33.140 31.823 0.126 0.000 0.997 438 V HN 1.200 nan 8.190 nan 0.000 0.436 439 V N 0.648 120.636 119.914 0.123 0.000 3.167 439 V HA 0.740 4.892 4.120 0.054 0.000 0.310 439 V C -0.709 175.475 176.094 0.151 0.000 1.207 439 V CA -1.163 61.194 62.300 0.095 0.000 1.059 439 V CB 2.306 34.155 31.823 0.044 0.000 1.079 439 V HN 0.654 nan 8.190 nan 0.000 0.446 440 K N 1.139 121.559 120.400 0.035 0.000 2.218 440 K HA 0.319 4.671 4.320 0.054 0.000 0.276 440 K C 0.758 177.306 176.600 -0.087 0.000 1.022 440 K CA -0.198 56.027 56.287 -0.104 0.000 0.946 440 K CB 1.648 34.062 32.500 -0.144 0.000 1.000 440 K HN 0.870 nan 8.250 nan 0.000 0.468 441 K N 2.078 122.393 120.400 -0.142 0.000 2.057 441 K HA -0.171 4.181 4.320 0.054 0.000 0.207 441 K C 1.698 178.255 176.600 -0.072 0.000 1.049 441 K CA 1.614 57.851 56.287 -0.084 0.000 0.931 441 K CB -0.033 32.407 32.500 -0.100 0.000 0.714 441 K HN 0.635 nan 8.250 nan 0.000 0.440 442 A N 1.471 124.231 122.820 -0.100 0.000 1.986 442 A HA -0.167 4.186 4.320 0.054 0.000 0.220 442 A C 1.157 178.710 177.584 -0.051 0.000 1.171 442 A CA 1.221 53.213 52.037 -0.075 0.000 0.640 442 A CB -0.554 18.394 19.000 -0.087 0.000 0.811 442 A HN 0.355 nan 8.150 nan 0.000 0.451 443 N N 1.731 120.401 118.700 -0.050 0.000 2.498 443 N HA 0.095 4.867 4.740 0.054 0.000 0.277 443 N C -0.712 174.788 175.510 -0.016 0.000 1.208 443 N CA 0.222 53.254 53.050 -0.030 0.000 1.029 443 N CB -0.172 38.299 38.487 -0.027 0.000 1.403 443 N HN 0.546 nan 8.380 nan 0.000 0.500 444 E N 0.042 120.234 120.200 -0.014 0.000 2.319 444 E HA 0.389 4.771 4.350 0.054 0.000 0.268 444 E C 0.893 177.496 176.600 0.003 0.000 1.050 444 E CA -0.431 55.966 56.400 -0.004 0.000 0.878 444 E CB 0.677 30.372 29.700 -0.008 0.000 1.066 444 E HN 0.529 nan 8.360 nan 0.000 0.406 445 G N 1.566 110.373 108.800 0.012 0.000 2.168 445 G HA2 -0.269 3.723 3.960 0.054 0.000 0.257 445 G HA3 -0.269 3.723 3.960 0.054 0.000 0.257 445 G C -0.312 174.602 174.900 0.022 0.000 0.997 445 G CA 0.377 45.487 45.100 0.017 0.000 0.708 445 G HN 0.294 nan 8.290 nan 0.000 0.520 446 L N 2.186 123.425 121.223 0.028 0.000 2.276 446 L HA 0.812 5.184 4.340 0.054 0.000 0.286 446 L C 0.504 177.413 176.870 0.065 0.000 1.024 446 L CA 0.151 55.013 54.840 0.036 0.000 0.826 446 L CB 1.202 43.277 42.059 0.026 0.000 1.211 446 L HN 0.537 nan 8.230 nan 0.000 0.422 447 T N 0.455 115.059 114.554 0.082 0.000 2.888 447 T HA 0.195 4.578 4.350 0.054 0.000 0.288 447 T C 0.770 175.583 174.700 0.189 0.000 1.063 447 T CA -0.582 61.603 62.100 0.142 0.000 1.010 447 T CB 0.578 69.527 68.868 0.135 0.000 1.214 447 T HN 0.701 nan 8.240 nan 0.000 0.533 448 W N 1.593 122.947 121.300 0.090 0.000 2.313 448 W HA -0.207 4.476 4.660 0.038 0.000 0.293 448 W C 0.958 177.552 176.519 0.125 0.000 1.216 448 W CA 2.000 59.418 57.345 0.122 0.000 1.223 448 W CB -0.449 29.070 29.460 0.098 0.000 1.138 448 W HN 0.814 nan 8.180 nan 0.000 0.535 449 N N -0.495 118.316 118.700 0.185 0.000 2.461 449 N HA -0.084 4.688 4.740 0.054 0.000 0.188 449 N C 0.820 176.339 175.510 0.014 0.000 1.134 449 N CA 0.806 53.913 53.050 0.094 0.000 0.878 449 N CB 0.059 38.624 38.487 0.131 0.000 0.972 449 N HN -0.026 nan 8.380 nan 0.000 0.456 450 S N -0.867 114.829 115.700 -0.007 0.000 2.855 450 S HA 0.251 4.753 4.470 0.054 0.000 0.249 450 S C 1.038 175.596 174.600 -0.070 0.000 1.033 450 S CA -0.480 57.698 58.200 -0.037 0.000 1.038 450 S CB -0.208 62.986 63.200 -0.009 0.000 0.960 450 S HN 0.143 nan 8.310 nan 0.000 0.548 451 L N 0.855 122.021 121.223 -0.095 0.000 2.275 451 L HA 0.136 4.508 4.340 0.054 0.000 0.215 451 L C 1.472 178.179 176.870 -0.273 0.000 1.119 451 L CA 0.707 55.520 54.840 -0.045 0.000 0.790 451 L CB -0.205 41.870 42.059 0.027 0.000 0.919 451 L HN 0.353 nan 8.230 nan 0.000 0.443 452 K N 0.919 120.983 120.400 -0.560 0.000 2.524 452 K HA -0.133 4.219 4.320 0.054 0.000 0.279 452 K C 0.069 176.360 176.600 -0.515 0.000 0.993 452 K CA 0.535 56.211 56.287 -1.018 0.000 1.030 452 K CB 0.382 32.392 32.500 -0.817 0.000 0.891 452 K HN 0.077 nan 8.250 nan 0.000 0.488 453 D N 0.932 121.036 120.400 -0.494 0.000 3.079 453 D HA -0.163 4.509 4.640 0.054 0.000 0.214 453 D C -0.639 175.643 176.300 -0.029 0.000 1.145 453 D CA 1.248 55.136 54.000 -0.187 0.000 0.958 453 D CB -0.289 40.416 40.800 -0.158 0.000 1.117 453 D HN 0.442 nan 8.370 nan 0.000 0.416 454 K N 0.361 120.798 120.400 0.061 0.000 2.109 454 K HA 0.435 4.787 4.320 0.054 0.000 0.243 454 K C 0.686 177.434 176.600 0.247 0.000 1.006 454 K CA -0.446 55.927 56.287 0.143 0.000 0.917 454 K CB 0.841 33.423 32.500 0.137 0.000 1.081 454 K HN 0.007 nan 8.250 nan 0.000 0.468 455 K N 1.064 121.522 120.400 0.096 0.000 2.234 455 K HA 0.198 4.551 4.320 0.054 0.000 0.282 455 K C 0.080 176.607 176.600 -0.122 0.000 1.039 455 K CA -0.304 55.997 56.287 0.022 0.000 0.928 455 K CB 1.019 33.515 32.500 -0.007 0.000 1.039 455 K HN 0.671 nan 8.250 nan 0.000 0.470 456 S N 0.752 116.306 115.700 -0.244 0.000 2.600 456 S HA 0.586 5.088 4.470 0.054 0.000 0.300 456 S C -0.594 173.882 174.600 -0.206 0.000 1.087 456 S CA -0.888 57.063 58.200 -0.415 0.000 0.965 456 S CB 1.183 63.796 63.200 -0.978 0.000 1.089 456 S HN 0.617 nan 8.310 nan 0.000 0.496 457 c N 2.924 121.346 118.600 -0.296 0.000 2.364 457 c HA 0.657 5.259 4.570 0.054 0.000 0.324 457 c C -0.434 173.544 174.090 -0.187 0.000 1.234 457 c CA -0.609 55.629 56.329 -0.153 0.000 1.417 457 c CB -0.242 42.155 42.510 -0.188 0.000 2.101 457 c HN 0.914 nan 8.230 nan 0.000 0.466 458 H N 1.089 120.255 119.070 0.161 0.000 2.569 458 H HA 0.283 4.874 4.556 0.058 0.000 0.357 458 H C 0.950 176.348 175.328 0.117 0.000 1.153 458 H CA -0.058 56.128 56.048 0.229 0.000 1.193 458 H CB 2.058 32.017 29.762 0.328 0.000 1.602 458 H HN 0.704 nan 8.280 nan 0.000 0.523 459 T N 0.089 114.742 114.554 0.165 0.000 2.708 459 T HA 0.141 4.523 4.350 0.054 0.000 0.266 459 T C 0.827 175.460 174.700 -0.113 0.000 1.037 459 T CA 0.792 62.844 62.100 -0.079 0.000 1.146 459 T CB 0.162 68.888 68.868 -0.236 0.000 0.865 459 T HN 0.753 nan 8.240 nan 0.000 0.435 460 A N -0.483 122.356 122.820 0.032 0.000 2.574 460 A HA 0.524 4.876 4.320 0.054 0.000 0.298 460 A C -0.720 176.818 177.584 -0.075 0.000 0.987 460 A CA -0.813 51.255 52.037 0.052 0.000 0.678 460 A CB 0.518 19.627 19.000 0.182 0.000 1.296 460 A HN 0.327 nan 8.150 nan 0.000 0.420 461 V N 2.403 122.129 119.914 -0.314 0.000 2.694 461 V HA 0.258 4.410 4.120 0.054 0.000 0.306 461 V C 0.882 176.693 176.094 -0.473 0.000 1.054 461 V CA 2.035 63.830 62.300 -0.841 0.000 1.161 461 V CB 0.474 31.790 31.823 -0.846 0.000 0.916 461 V HN 1.124 nan 8.190 nan 0.000 0.490 462 D N 1.353 121.447 120.400 -0.509 0.000 2.911 462 D HA -0.146 4.526 4.640 0.054 0.000 0.199 462 D C 0.547 176.701 176.300 -0.244 0.000 1.041 462 D CA 1.148 55.036 54.000 -0.187 0.000 1.013 462 D CB -0.571 40.151 40.800 -0.129 0.000 1.093 462 D HN 0.696 nan 8.370 nan 0.000 0.431 463 R N -0.147 120.254 120.500 -0.165 0.000 2.532 463 R HA 0.497 4.869 4.340 0.054 0.000 0.272 463 R C 1.541 177.881 176.300 0.067 0.000 1.032 463 R CA -0.079 55.911 56.100 -0.182 0.000 1.089 463 R CB 0.637 30.833 30.300 -0.173 0.000 1.098 463 R HN -0.080 nan 8.270 nan 0.000 0.526 464 T N 0.939 115.563 114.554 0.116 0.000 2.639 464 T HA -0.169 4.214 4.350 0.054 0.000 0.261 464 T C 1.745 176.548 174.700 0.171 0.000 1.053 464 T CA 1.791 63.993 62.100 0.171 0.000 1.158 464 T CB -0.165 68.753 68.868 0.082 0.000 0.863 464 T HN 0.726 nan 8.240 nan 0.000 0.413 465 A N 0.991 123.976 122.820 0.275 0.000 1.970 465 A HA 0.305 4.657 4.320 0.054 0.000 0.216 465 A C 2.512 180.266 177.584 0.283 0.000 1.170 465 A CA 1.446 53.664 52.037 0.302 0.000 0.645 465 A CB -0.997 18.294 19.000 0.486 0.000 0.816 465 A HN 0.514 nan 8.150 nan 0.000 0.447 466 G N -2.793 106.167 108.800 0.266 0.000 2.572 466 G HA2 -0.003 3.989 3.960 0.054 0.000 0.216 466 G HA3 -0.003 3.989 3.960 0.054 0.000 0.216 466 G C 1.165 176.317 174.900 0.421 0.000 1.133 466 G CA 0.904 46.195 45.100 0.319 0.000 0.791 466 G HN 0.619 nan 8.290 nan 0.000 0.538 467 W N -0.502 120.824 121.300 0.043 0.000 5.276 467 W HA 0.048 4.743 4.660 0.057 0.000 0.176 467 W C 1.423 177.875 176.519 -0.110 0.000 1.298 467 W CA 0.163 57.478 57.345 -0.051 0.000 2.054 467 W CB -0.350 29.050 29.460 -0.101 0.000 0.717 467 W HN 0.039 nan 8.180 nan 0.000 1.057 468 N N 1.800 120.577 118.700 0.128 0.000 2.037 468 N HA -0.213 4.559 4.740 0.054 0.000 0.196 468 N C 1.540 177.014 175.510 -0.061 0.000 1.034 468 N CA 2.517 55.581 53.050 0.023 0.000 0.861 468 N CB -0.803 37.783 38.487 0.164 0.000 1.039 468 N HN 0.106 nan 8.380 nan 0.000 0.427 469 I N 1.472 122.040 120.570 -0.003 0.000 2.110 469 I HA -0.137 4.065 4.170 0.054 0.000 0.236 469 I C -0.611 175.443 176.117 -0.105 0.000 1.068 469 I CA 1.329 62.614 61.300 -0.025 0.000 1.333 469 I CB -2.472 35.529 38.000 0.002 0.000 1.054 469 I HN 0.101 nan 8.210 nan 0.000 0.402 470 P HA -0.157 nan 4.420 nan 0.000 0.216 470 P C 1.891 179.007 177.300 -0.307 0.000 1.153 470 P CA 1.607 64.580 63.100 -0.211 0.000 0.848 470 P CB -0.115 31.131 31.700 -0.755 0.000 0.787 471 M N -0.497 118.773 119.600 -0.551 0.000 2.175 471 M HA 0.016 4.528 4.480 0.054 0.000 0.264 471 M C 2.447 178.477 176.300 -0.449 0.000 1.063 471 M CA 1.590 56.473 55.300 -0.695 0.000 1.119 471 M CB -2.359 29.413 32.600 -1.382 0.000 1.377 471 M HN -0.011 nan 8.290 nan 0.000 0.415 472 G N 0.198 108.797 108.800 -0.335 0.000 2.418 472 G HA2 -0.170 3.822 3.960 0.054 0.000 0.217 472 G HA3 -0.170 3.822 3.960 0.054 0.000 0.217 472 G C 1.728 176.554 174.900 -0.122 0.000 1.158 472 G CA 0.517 45.502 45.100 -0.190 0.000 0.771 472 G HN 0.400 nan 8.290 nan 0.000 0.545 473 L N -0.328 120.844 121.223 -0.086 0.000 2.046 473 L HA -0.047 4.326 4.340 0.054 0.000 0.208 473 L C 2.810 179.687 176.870 0.011 0.000 1.077 473 L CA 0.709 55.554 54.840 0.008 0.000 0.747 473 L CB -0.281 41.843 42.059 0.110 0.000 0.896 473 L HN 0.179 nan 8.230 nan 0.000 0.432 474 I N -1.370 119.129 120.570 -0.117 0.000 2.252 474 I HA -0.235 3.967 4.170 0.054 0.000 0.245 474 I C 2.347 178.315 176.117 -0.248 0.000 1.102 474 I CA 0.889 61.994 61.300 -0.326 0.000 1.385 474 I CB -0.196 37.344 38.000 -0.767 0.000 1.064 474 I HN -0.077 nan 8.210 nan 0.000 0.414 475 V N 0.931 120.739 119.914 -0.176 0.000 2.255 475 V HA -0.321 3.831 4.120 0.054 0.000 0.247 475 V C 2.199 178.264 176.094 -0.048 0.000 1.051 475 V CA 2.172 64.429 62.300 -0.072 0.000 1.018 475 V CB -0.803 31.011 31.823 -0.014 0.000 0.641 475 V HN 0.436 nan 8.190 nan 0.000 0.445 476 N N -0.153 118.520 118.700 -0.046 0.000 2.104 476 N HA -0.193 4.579 4.740 0.054 0.000 0.190 476 N C 1.912 177.418 175.510 -0.007 0.000 1.024 476 N CA 1.431 54.468 53.050 -0.021 0.000 0.853 476 N CB -0.292 38.182 38.487 -0.021 0.000 1.008 476 N HN 0.576 nan 8.380 nan 0.000 0.424 477 Q N -1.064 118.735 119.800 -0.001 0.000 2.230 477 Q HA -0.019 4.353 4.340 0.054 0.000 0.202 477 Q C 1.395 177.406 176.000 0.018 0.000 0.963 477 Q CA 1.477 57.298 55.803 0.031 0.000 0.866 477 Q CB 0.068 28.861 28.738 0.091 0.000 0.931 477 Q HN 0.564 nan 8.270 nan 0.000 0.452 478 T N -4.456 110.091 114.554 -0.012 0.000 3.060 478 T HA 0.249 4.631 4.350 0.054 0.000 0.249 478 T C 1.415 176.121 174.700 0.010 0.000 1.079 478 T CA 0.402 62.508 62.100 0.010 0.000 1.013 478 T CB 0.540 69.417 68.868 0.015 0.000 0.975 478 T HN 0.370 nan 8.240 nan 0.000 0.518 479 G N 1.046 109.848 108.800 0.003 0.000 2.186 479 G HA2 -0.280 3.713 3.960 0.054 0.000 0.266 479 G HA3 -0.280 3.713 3.960 0.054 0.000 0.266 479 G C 0.174 175.077 174.900 0.005 0.000 0.982 479 G CA 0.618 45.721 45.100 0.005 0.000 0.670 479 G HN 1.076 nan 8.290 nan 0.000 0.533 480 S N -2.151 113.552 115.700 0.005 0.000 2.568 480 S HA 0.545 5.047 4.470 0.054 0.000 0.302 480 S C 1.033 175.639 174.600 0.009 0.000 1.082 480 S CA 0.079 58.282 58.200 0.004 0.000 1.009 480 S CB 1.698 64.902 63.200 0.007 0.000 1.069 480 S HN 0.567 nan 8.310 nan 0.000 0.500 481 c N 2.917 121.512 118.600 -0.008 0.000 2.791 481 c HA 0.497 5.099 4.570 0.054 0.000 0.270 481 c C 1.694 175.685 174.090 -0.165 0.000 1.257 481 c CA 0.156 56.479 56.329 -0.010 0.000 1.699 481 c CB -1.480 41.019 42.510 -0.018 0.000 1.904 481 c HN 0.858 nan 8.230 nan 0.000 0.603 482 A N 0.851 123.592 122.820 -0.131 0.000 2.916 482 A HA 0.301 4.653 4.320 0.054 0.000 0.254 482 A C 1.030 178.523 177.584 -0.152 0.000 1.544 482 A CA -0.341 51.577 52.037 -0.199 0.000 1.224 482 A CB -1.178 17.769 19.000 -0.089 0.000 1.012 482 A HN 0.727 nan 8.150 nan 0.000 0.636 483 F N -0.182 119.776 119.950 0.014 0.000 2.583 483 F HA -0.099 4.460 4.527 0.054 0.000 0.297 483 F C 1.388 177.247 175.800 0.100 0.000 1.131 483 F CA 0.633 58.627 58.000 -0.009 0.000 1.467 483 F CB -0.233 38.692 39.000 -0.125 0.000 1.097 483 F HN 0.436 nan 8.300 nan 0.000 0.586 484 D N 0.610 121.013 120.400 0.005 0.000 2.349 484 D HA -0.094 4.578 4.640 0.054 0.000 0.215 484 D C 0.950 177.342 176.300 0.154 0.000 1.016 484 D CA 0.468 54.574 54.000 0.177 0.000 0.870 484 D CB -0.389 40.425 40.800 0.024 0.000 0.917 484 D HN 0.567 nan 8.370 nan 0.000 0.524 485 E N -1.226 119.039 120.200 0.109 0.000 2.583 485 E HA 0.131 4.513 4.350 0.054 0.000 0.213 485 E C 0.650 177.301 176.600 0.085 0.000 0.989 485 E CA -0.410 56.039 56.400 0.082 0.000 0.991 485 E CB 0.131 29.845 29.700 0.024 0.000 1.040 485 E HN 0.099 nan 8.360 nan 0.000 0.481 486 F N 0.414 120.338 119.950 -0.044 0.000 2.187 486 F HA 0.106 4.661 4.527 0.048 0.000 0.295 486 F C 0.278 175.896 175.800 -0.304 0.000 1.091 486 F CA 0.802 58.668 58.000 -0.223 0.000 1.308 486 F CB 0.375 39.154 39.000 -0.368 0.000 1.030 486 F HN -0.189 nan 8.300 nan 0.000 0.487 487 F N 0.054 120.102 119.950 0.163 0.000 2.425 487 F HA 0.238 4.793 4.527 0.047 0.000 0.331 487 F C 1.669 177.496 175.800 0.045 0.000 1.085 487 F CA -0.281 57.766 58.000 0.078 0.000 1.028 487 F CB 1.242 40.383 39.000 0.234 0.000 1.177 487 F HN -0.124 nan 8.300 nan 0.000 0.487 488 S N 0.921 116.744 115.700 0.205 0.000 2.355 488 S HA 0.001 4.503 4.470 0.054 0.000 0.222 488 S C 0.242 174.930 174.600 0.146 0.000 1.031 488 S CA 0.642 58.913 58.200 0.120 0.000 0.993 488 S CB -0.208 63.031 63.200 0.065 0.000 0.859 488 S HN 0.718 nan 8.310 nan 0.000 0.453 489 Q N -0.535 119.365 119.800 0.167 0.000 2.456 489 Q HA 0.752 5.124 4.340 0.054 0.000 0.284 489 Q C -1.593 174.491 176.000 0.140 0.000 1.061 489 Q CA -0.669 55.217 55.803 0.138 0.000 0.799 489 Q CB 2.546 31.336 28.738 0.087 0.000 1.445 489 Q HN 0.318 nan 8.270 nan 0.000 0.411 490 S N -0.101 115.684 115.700 0.142 0.000 2.625 490 S HA 0.500 5.002 4.470 0.054 0.000 0.271 490 S C -1.680 173.012 174.600 0.154 0.000 1.161 490 S CA -0.649 57.642 58.200 0.152 0.000 0.820 490 S CB 1.717 65.069 63.200 0.252 0.000 1.137 490 S HN 0.714 nan 8.310 nan 0.000 0.470 491 c N 2.376 121.085 118.600 0.181 0.000 2.362 491 c HA 0.813 5.415 4.570 0.054 0.000 0.309 491 c C 0.027 174.268 174.090 0.252 0.000 1.110 491 c CA -0.215 56.226 56.329 0.186 0.000 1.485 491 c CB -1.343 41.270 42.510 0.172 0.000 1.949 491 c HN 0.891 nan 8.230 nan 0.000 0.419 492 A N 7.564 130.501 122.820 0.195 0.000 2.938 492 A HA 0.620 4.972 4.320 0.054 0.000 0.344 492 A C -2.606 175.003 177.584 0.041 0.000 1.142 492 A CA -1.175 50.938 52.037 0.128 0.000 0.841 492 A CB -0.029 18.974 19.000 0.005 0.000 1.083 492 A HN 0.698 nan 8.150 nan 0.000 0.479 493 P HA 0.087 nan 4.420 nan 0.000 0.257 493 P C 1.232 178.554 177.300 0.037 0.000 1.153 493 P CA 2.583 65.760 63.100 0.129 0.000 0.762 493 P CB 0.465 32.355 31.700 0.316 0.000 0.743 494 G N 1.566 110.370 108.800 0.007 0.000 2.218 494 G HA2 -0.094 3.898 3.960 0.054 0.000 0.216 494 G HA3 -0.094 3.898 3.960 0.054 0.000 0.216 494 G C 0.486 175.342 174.900 -0.074 0.000 0.994 494 G CA 0.062 45.141 45.100 -0.035 0.000 0.637 494 G HN 0.819 nan 8.290 nan 0.000 0.505 495 A N -0.020 122.752 122.820 -0.080 0.000 2.336 495 A HA 0.600 4.952 4.320 0.054 0.000 0.278 495 A C 0.314 177.897 177.584 -0.003 0.000 1.371 495 A CA 0.606 52.611 52.037 -0.053 0.000 0.842 495 A CB 0.077 19.056 19.000 -0.035 0.000 1.363 495 A HN 0.446 nan 8.150 nan 0.000 0.517 496 D N -0.546 119.866 120.400 0.019 0.000 2.339 496 D HA 0.282 4.954 4.640 0.054 0.000 0.256 496 D C -1.731 174.588 176.300 0.031 0.000 1.214 496 D CA -1.748 52.267 54.000 0.025 0.000 0.877 496 D CB 0.887 41.705 40.800 0.031 0.000 1.111 496 D HN -0.003 nan 8.370 nan 0.000 0.478 497 P HA -0.198 nan 4.420 nan 0.000 0.218 497 P C 0.551 177.872 177.300 0.035 0.000 1.150 497 P CA 1.786 64.903 63.100 0.030 0.000 0.841 497 P CB 0.026 31.738 31.700 0.020 0.000 0.784 498 K N -1.227 119.192 120.400 0.032 0.000 2.417 498 K HA 0.186 4.538 4.320 0.054 0.000 0.196 498 K C 0.611 177.235 176.600 0.040 0.000 1.023 498 K CA -0.105 56.201 56.287 0.033 0.000 1.122 498 K CB -0.047 32.468 32.500 0.025 0.000 0.850 498 K HN 0.097 nan 8.250 nan 0.000 0.521 499 S N 0.492 116.221 115.700 0.049 0.000 2.693 499 S HA 0.276 4.778 4.470 0.054 0.000 0.276 499 S C 0.877 175.523 174.600 0.076 0.000 1.192 499 S CA -0.896 57.341 58.200 0.061 0.000 0.994 499 S CB 1.764 65.006 63.200 0.070 0.000 1.012 499 S HN 0.236 nan 8.310 nan 0.000 0.550 500 R N -0.071 120.482 120.500 0.089 0.000 2.152 500 R HA 0.068 4.440 4.340 0.054 0.000 0.232 500 R C 1.777 178.161 176.300 0.139 0.000 1.117 500 R CA 1.254 57.419 56.100 0.108 0.000 0.981 500 R CB -0.805 29.564 30.300 0.115 0.000 0.870 500 R HN 0.620 nan 8.270 nan 0.000 0.451 501 L N -0.664 120.653 121.223 0.156 0.000 2.456 501 L HA -0.158 4.214 4.340 0.054 0.000 0.224 501 L C 1.417 178.368 176.870 0.135 0.000 1.148 501 L CA 0.477 55.424 54.840 0.178 0.000 0.825 501 L CB -0.017 42.161 42.059 0.199 0.000 0.937 501 L HN 0.319 nan 8.230 nan 0.000 0.450 502 c N -1.402 117.262 118.600 0.107 0.000 3.183 502 c HA 0.313 4.915 4.570 0.054 0.000 0.285 502 c C 2.695 176.842 174.090 0.095 0.000 1.313 502 c CA -0.119 56.267 56.329 0.095 0.000 1.711 502 c CB -0.256 42.296 42.510 0.069 0.000 2.135 502 c HN 0.544 nan 8.230 nan 0.000 0.651 503 A N 0.948 123.825 122.820 0.094 0.000 2.032 503 A HA -0.117 4.235 4.320 0.054 0.000 0.221 503 A C 1.795 179.431 177.584 0.087 0.000 1.165 503 A CA 1.576 53.662 52.037 0.081 0.000 0.645 503 A CB -0.398 18.648 19.000 0.078 0.000 0.807 503 A HN 0.648 nan 8.150 nan 0.000 0.453 504 L N -0.993 120.291 121.223 0.102 0.000 2.607 504 L HA 0.097 4.469 4.340 0.054 0.000 0.228 504 L C 0.287 177.275 176.870 0.197 0.000 1.123 504 L CA -0.682 54.222 54.840 0.108 0.000 0.890 504 L CB -0.157 41.934 42.059 0.054 0.000 1.103 504 L HN 0.272 nan 8.230 nan 0.000 0.468 505 c N 0.344 119.057 118.600 0.188 0.000 2.595 505 c HA 0.433 5.035 4.570 0.054 0.000 0.384 505 c C 1.627 175.797 174.090 0.134 0.000 1.289 505 c CA -0.033 56.431 56.329 0.224 0.000 2.372 505 c CB 1.141 43.741 42.510 0.150 0.000 2.593 505 c HN 0.540 nan 8.230 nan 0.000 0.639 506 A N 1.070 123.902 122.820 0.020 0.000 2.456 506 A HA 0.593 4.945 4.320 0.054 0.000 0.237 506 A C 1.011 178.541 177.584 -0.090 0.000 1.217 506 A CA 0.950 52.945 52.037 -0.069 0.000 0.962 506 A CB -0.666 18.201 19.000 -0.222 0.000 1.079 506 A HN 2.085 nan 8.150 nan 0.000 0.536 507 G N 0.877 109.628 108.800 -0.081 0.000 2.645 507 G HA2 -0.074 3.918 3.960 0.054 0.000 0.239 507 G HA3 -0.074 3.918 3.960 0.054 0.000 0.239 507 G C -0.375 174.468 174.900 -0.094 0.000 1.331 507 G CA 0.113 45.173 45.100 -0.067 0.000 0.890 507 G HN 1.059 nan 8.290 nan 0.000 0.572 508 D N -0.731 119.629 120.400 -0.066 0.000 2.478 508 D HA 0.428 5.100 4.640 0.054 0.000 0.263 508 D C 1.125 177.393 176.300 -0.054 0.000 1.153 508 D CA 0.100 54.063 54.000 -0.062 0.000 1.038 508 D CB 0.111 40.885 40.800 -0.043 0.000 1.120 508 D HN 0.313 nan 8.370 nan 0.000 0.564 509 D N -0.596 119.779 120.400 -0.042 0.000 2.276 509 D HA -0.224 4.448 4.640 0.054 0.000 0.200 509 D C 1.350 177.636 176.300 -0.024 0.000 1.004 509 D CA 1.485 55.468 54.000 -0.029 0.000 0.898 509 D CB 0.049 40.841 40.800 -0.014 0.000 0.906 509 D HN 0.546 nan 8.370 nan 0.000 0.457 510 Q N -1.316 118.470 119.800 -0.023 0.000 2.282 510 Q HA 0.271 4.643 4.340 0.054 0.000 0.206 510 Q C 1.192 177.181 176.000 -0.018 0.000 0.878 510 Q CA 0.470 56.263 55.803 -0.017 0.000 0.944 510 Q CB 1.245 29.975 28.738 -0.014 0.000 1.100 510 Q HN 0.318 nan 8.270 nan 0.000 0.509 511 G N 1.070 109.855 108.800 -0.026 0.000 2.157 511 G HA2 -0.240 3.753 3.960 0.054 0.000 0.239 511 G HA3 -0.240 3.753 3.960 0.054 0.000 0.239 511 G C 0.010 174.898 174.900 -0.020 0.000 0.982 511 G CA -0.114 44.972 45.100 -0.023 0.000 0.650 511 G HN 0.200 nan 8.290 nan 0.000 0.527 512 L N -0.360 120.849 121.223 -0.023 0.000 2.387 512 L HA 0.661 5.033 4.340 0.054 0.000 0.266 512 L C 0.933 177.787 176.870 -0.026 0.000 1.059 512 L CA -0.368 54.460 54.840 -0.020 0.000 0.801 512 L CB 0.944 42.992 42.059 -0.019 0.000 1.223 512 L HN 0.043 nan 8.230 nan 0.000 0.456 513 D N 0.047 120.433 120.400 -0.023 0.000 3.068 513 D HA -0.174 4.498 4.640 0.054 0.000 0.218 513 D C 0.254 176.539 176.300 -0.024 0.000 1.145 513 D CA 0.905 54.887 54.000 -0.029 0.000 0.896 513 D CB -0.624 40.152 40.800 -0.040 0.000 1.105 513 D HN 0.497 nan 8.370 nan 0.000 0.423 514 K N -0.090 120.302 120.400 -0.014 0.000 2.466 514 K HA 0.109 4.461 4.320 0.054 0.000 0.278 514 K C 0.922 177.530 176.600 0.013 0.000 1.048 514 K CA 0.868 57.155 56.287 -0.000 0.000 1.088 514 K CB 0.100 32.605 32.500 0.008 0.000 0.884 514 K HN 0.470 nan 8.250 nan 0.000 0.478 515 c N 2.482 121.100 118.600 0.029 0.000 4.617 515 c HA -0.176 4.427 4.570 0.054 0.000 0.260 515 c C 0.457 174.564 174.090 0.028 0.000 1.288 515 c CA 0.309 56.666 56.329 0.048 0.000 1.668 515 c CB -2.554 39.984 42.510 0.047 0.000 1.518 515 c HN 0.689 nan 8.230 nan 0.000 0.708 516 V N -0.870 119.040 119.914 -0.006 0.000 2.715 516 V HA 0.481 4.633 4.120 0.054 0.000 0.299 516 V C -1.398 174.649 176.094 -0.080 0.000 1.054 516 V CA -0.684 61.589 62.300 -0.045 0.000 1.077 516 V CB 0.585 32.361 31.823 -0.078 0.000 0.972 516 V HN 0.321 nan 8.190 nan 0.000 0.484 517 P HA 0.263 nan 4.420 nan 0.000 0.218 517 P C -0.940 175.972 177.300 -0.647 0.000 1.793 517 P CA 0.151 63.168 63.100 -0.137 0.000 0.941 517 P CB -0.643 31.098 31.700 0.067 0.000 1.919 518 N N -2.194 115.983 118.700 -0.871 0.000 2.853 518 N HA 0.176 4.948 4.740 0.054 0.000 0.258 518 N C 0.434 175.481 175.510 -0.772 0.000 1.444 518 N CA -0.862 51.651 53.050 -0.895 0.000 0.837 518 N CB 0.117 38.381 38.487 -0.372 0.000 1.489 518 N HN -0.208 nan 8.380 nan 0.000 0.529 519 S N -1.324 114.159 115.700 -0.361 0.000 2.653 519 S HA -0.001 4.501 4.470 0.054 0.000 0.233 519 S C 0.920 175.503 174.600 -0.028 0.000 0.970 519 S CA 0.201 58.380 58.200 -0.035 0.000 0.947 519 S CB -0.400 62.858 63.200 0.095 0.000 0.771 519 S HN 0.451 nan 8.310 nan 0.000 0.538 520 K N 1.316 121.662 120.400 -0.090 0.000 2.228 520 K HA 0.153 4.505 4.320 0.054 0.000 0.202 520 K C 0.737 177.304 176.600 -0.055 0.000 1.051 520 K CA 0.541 56.794 56.287 -0.058 0.000 0.960 520 K CB -0.383 32.077 32.500 -0.066 0.000 0.743 520 K HN 0.642 nan 8.250 nan 0.000 0.458 521 E N 1.832 122.000 120.200 -0.053 0.000 2.257 521 E HA -0.012 4.370 4.350 0.054 0.000 0.278 521 E C 0.859 177.447 176.600 -0.021 0.000 1.049 521 E CA 0.168 56.551 56.400 -0.027 0.000 0.876 521 E CB 1.157 30.875 29.700 0.029 0.000 1.035 521 E HN -0.012 nan 8.360 nan 0.000 0.419 522 K N 3.690 123.988 120.400 -0.170 0.000 2.113 522 K HA -0.192 4.160 4.320 0.054 0.000 0.208 522 K C 0.126 176.577 176.600 -0.248 0.000 1.047 522 K CA 1.380 57.476 56.287 -0.317 0.000 0.928 522 K CB -0.067 32.067 32.500 -0.609 0.000 0.716 522 K HN 0.580 nan 8.250 nan 0.000 0.446 523 Y N -0.524 119.782 120.300 0.009 0.000 2.683 523 Y HA 0.157 4.741 4.550 0.057 0.000 0.297 523 Y C -0.470 175.473 175.900 0.071 0.000 1.147 523 Y CA -1.233 56.864 58.100 -0.005 0.000 1.274 523 Y CB -0.680 37.769 38.460 -0.019 0.000 1.143 523 Y HN 0.033 nan 8.280 nan 0.000 0.527 524 Y N 0.907 121.272 120.300 0.108 0.000 2.299 524 Y HA 0.544 5.128 4.550 0.057 0.000 0.326 524 Y C 0.927 176.880 175.900 0.089 0.000 1.164 524 Y CA 0.417 58.570 58.100 0.089 0.000 1.234 524 Y CB 0.506 38.999 38.460 0.056 0.000 1.219 524 Y HN 0.414 nan 8.280 nan 0.000 0.497 525 G N 3.735 111.954 108.800 -0.969 0.000 2.741 525 G HA2 -0.348 3.644 3.960 0.054 0.000 0.222 525 G HA3 -0.348 3.644 3.960 0.054 0.000 0.222 525 G C -0.134 174.615 174.900 -0.251 0.000 1.364 525 G CA 0.153 44.803 45.100 -0.751 0.000 0.866 525 G HN 0.745 nan 8.290 nan 0.000 0.555 526 Y N 0.230 120.494 120.300 -0.059 0.000 2.128 526 Y HA -0.100 4.481 4.550 0.052 0.000 0.284 526 Y C 3.469 179.421 175.900 0.086 0.000 1.154 526 Y CA 2.591 60.698 58.100 0.012 0.000 1.149 526 Y CB -0.996 37.451 38.460 -0.022 0.000 0.976 526 Y HN 0.580 nan 8.280 nan 0.000 0.505 527 T N -0.782 113.938 114.554 0.277 0.000 2.777 527 T HA -0.108 4.274 4.350 0.054 0.000 0.266 527 T C 2.263 177.089 174.700 0.210 0.000 1.040 527 T CA 1.338 63.633 62.100 0.324 0.000 1.141 527 T CB -0.898 68.169 68.868 0.333 0.000 0.868 527 T HN 0.567 nan 8.240 nan 0.000 0.444 528 G N 1.039 109.915 108.800 0.127 0.000 2.402 528 G HA2 -0.003 3.989 3.960 0.054 0.000 0.216 528 G HA3 -0.003 3.989 3.960 0.054 0.000 0.216 528 G C 1.811 176.762 174.900 0.085 0.000 1.162 528 G CA 0.833 45.991 45.100 0.097 0.000 0.777 528 G HN 0.563 nan 8.290 nan 0.000 0.539 529 A N 0.313 123.181 122.820 0.078 0.000 1.898 529 A HA 0.112 4.464 4.320 0.054 0.000 0.216 529 A C 2.158 179.760 177.584 0.029 0.000 1.181 529 A CA 1.465 53.525 52.037 0.039 0.000 0.620 529 A CB -0.529 18.517 19.000 0.077 0.000 0.819 529 A HN 0.356 nan 8.150 nan 0.000 0.442 530 F N 0.630 120.565 119.950 -0.024 0.000 2.186 530 F HA -0.101 4.453 4.527 0.045 0.000 0.299 530 F C 2.313 178.077 175.800 -0.060 0.000 1.090 530 F CA 1.726 59.720 58.000 -0.010 0.000 1.307 530 F CB -0.280 38.773 39.000 0.087 0.000 1.019 530 F HN 0.216 nan 8.300 nan 0.000 0.489 531 R N -0.349 119.952 120.500 -0.333 0.000 2.081 531 R HA -0.233 4.139 4.340 0.054 0.000 0.235 531 R C 2.630 178.636 176.300 -0.490 0.000 1.131 531 R CA 1.721 57.344 56.100 -0.796 0.000 0.960 531 R CB -1.256 28.222 30.300 -1.370 0.000 0.856 531 R HN 0.543 nan 8.270 nan 0.000 0.436 532 c N 0.675 118.946 118.600 -0.547 0.000 2.403 532 c HA -0.123 4.479 4.570 0.054 0.000 0.277 532 c C 2.544 176.349 174.090 -0.475 0.000 1.248 532 c CA 1.055 56.868 56.329 -0.860 0.000 1.762 532 c CB -1.094 40.921 42.510 -0.825 0.000 2.014 532 c HN 0.667 nan 8.230 nan 0.000 0.486 533 L N 2.039 123.054 121.223 -0.347 0.000 2.095 533 L HA 0.246 4.618 4.340 0.054 0.000 0.204 533 L C 2.664 179.421 176.870 -0.190 0.000 1.080 533 L CA 2.427 57.124 54.840 -0.238 0.000 0.759 533 L CB -1.141 40.806 42.059 -0.187 0.000 0.914 533 L HN 0.304 nan 8.230 nan 0.000 0.439 534 A N -0.592 122.060 122.820 -0.281 0.000 1.948 534 A HA -0.229 4.123 4.320 0.054 0.000 0.220 534 A C 2.070 179.647 177.584 -0.011 0.000 1.177 534 A CA 2.026 54.007 52.037 -0.093 0.000 0.636 534 A CB -0.635 18.348 19.000 -0.028 0.000 0.815 534 A HN 0.665 nan 8.150 nan 0.000 0.449 535 E N -0.640 119.521 120.200 -0.065 0.000 2.465 535 E HA 0.051 4.433 4.350 0.054 0.000 0.191 535 E C -0.593 175.973 176.600 -0.056 0.000 1.053 535 E CA 0.135 56.521 56.400 -0.023 0.000 0.869 535 E CB 0.148 29.846 29.700 -0.004 0.000 0.977 535 E HN 0.448 nan 8.360 nan 0.000 0.483 536 D N -0.303 120.043 120.400 -0.089 0.000 2.945 536 D HA -0.163 4.509 4.640 0.054 0.000 0.225 536 D C 0.930 177.177 176.300 -0.089 0.000 1.158 536 D CA 0.377 54.328 54.000 -0.081 0.000 0.805 536 D CB -1.343 39.426 40.800 -0.052 0.000 1.098 536 D HN 0.145 nan 8.370 nan 0.000 0.426 537 V N -0.618 119.209 119.914 -0.145 0.000 2.407 537 V HA 0.061 4.213 4.120 0.054 0.000 0.245 537 V C 1.774 177.784 176.094 -0.139 0.000 1.041 537 V CA 1.953 64.166 62.300 -0.144 0.000 1.040 537 V CB 0.220 31.885 31.823 -0.264 0.000 0.671 537 V HN 0.374 nan 8.190 nan 0.000 0.455 538 G N -1.488 107.203 108.800 -0.182 0.000 2.568 538 G HA2 0.386 4.378 3.960 0.054 0.000 0.313 538 G HA3 0.386 4.378 3.960 0.054 0.000 0.313 538 G C -0.244 174.583 174.900 -0.121 0.000 1.227 538 G CA -0.180 44.830 45.100 -0.149 0.000 0.979 538 G HN 0.088 nan 8.290 nan 0.000 0.486 539 D N -1.370 118.969 120.400 -0.102 0.000 2.277 539 D HA 0.052 4.724 4.640 0.054 0.000 0.209 539 D C 0.567 176.808 176.300 -0.097 0.000 0.970 539 D CA 0.839 54.795 54.000 -0.073 0.000 0.874 539 D CB 1.180 41.962 40.800 -0.030 0.000 0.982 539 D HN 0.145 nan 8.370 nan 0.000 0.504 540 V N -0.242 119.566 119.914 -0.178 0.000 2.971 540 V HA 0.700 4.852 4.120 0.054 0.000 0.309 540 V C -1.817 174.017 176.094 -0.433 0.000 1.130 540 V CA -0.756 61.371 62.300 -0.289 0.000 0.964 540 V CB 2.073 33.681 31.823 -0.358 0.000 1.029 540 V HN 0.044 nan 8.190 nan 0.000 0.427 541 A N 5.237 127.801 122.820 -0.427 0.000 2.355 541 A HA 0.885 5.237 4.320 0.054 0.000 0.317 541 A C -1.401 175.932 177.584 -0.419 0.000 1.094 541 A CA -0.391 51.442 52.037 -0.340 0.000 0.764 541 A CB 1.137 20.091 19.000 -0.076 0.000 1.230 541 A HN 0.773 nan 8.150 nan 0.000 0.448 542 F N 2.806 122.730 119.950 -0.044 0.000 2.308 542 F HA 0.486 5.045 4.527 0.054 0.000 0.370 542 F C 0.712 176.586 175.800 0.124 0.000 1.100 542 F CA -0.206 57.824 58.000 0.050 0.000 1.108 542 F CB 1.367 40.378 39.000 0.017 0.000 1.293 542 F HN 0.560 nan 8.300 nan 0.000 0.478 543 V N 0.073 120.163 119.914 0.292 0.000 3.426 543 V HA 0.687 4.840 4.120 0.054 0.000 0.305 543 V C -0.782 175.478 176.094 0.277 0.000 1.350 543 V CA -1.262 61.233 62.300 0.327 0.000 1.013 543 V CB 1.780 33.749 31.823 0.244 0.000 1.191 543 V HN 0.457 nan 8.190 nan 0.000 0.479 544 K N -0.459 120.019 120.400 0.129 0.000 2.238 544 K HA 0.516 4.868 4.320 0.054 0.000 0.239 544 K C 0.606 177.184 176.600 -0.036 0.000 0.987 544 K CA -0.109 56.198 56.287 0.034 0.000 0.857 544 K CB 1.458 33.838 32.500 -0.200 0.000 1.154 544 K HN 0.602 nan 8.250 nan 0.000 0.439 545 N N 0.889 119.592 118.700 0.005 0.000 2.094 545 N HA -0.239 4.533 4.740 0.054 0.000 0.191 545 N C 0.495 176.019 175.510 0.023 0.000 1.023 545 N CA 2.401 55.475 53.050 0.040 0.000 0.857 545 N CB -0.199 38.299 38.487 0.017 0.000 1.013 545 N HN 0.713 nan 8.380 nan 0.000 0.426 546 D N -1.684 118.645 120.400 -0.118 0.000 2.219 546 D HA -0.059 4.613 4.640 0.054 0.000 0.205 546 D C 1.596 177.814 176.300 -0.137 0.000 0.970 546 D CA 1.315 55.230 54.000 -0.140 0.000 0.851 546 D CB -0.282 40.367 40.800 -0.251 0.000 0.943 546 D HN 0.289 nan 8.370 nan 0.000 0.488 547 T N -0.042 114.365 114.554 -0.244 0.000 2.833 547 T HA -0.103 4.280 4.350 0.054 0.000 0.269 547 T C 2.138 176.507 174.700 -0.552 0.000 1.054 547 T CA 0.590 62.498 62.100 -0.320 0.000 1.135 547 T CB -0.224 68.483 68.868 -0.268 0.000 0.869 547 T HN 0.023 nan 8.240 nan 0.000 0.466 548 V N -0.376 119.215 119.914 -0.538 0.000 2.427 548 V HA -0.127 4.025 4.120 0.054 0.000 0.248 548 V C 2.031 177.813 176.094 -0.520 0.000 1.051 548 V CA 1.232 63.061 62.300 -0.785 0.000 1.048 548 V CB -0.707 30.819 31.823 -0.495 0.000 0.666 548 V HN 0.577 nan 8.190 nan 0.000 0.456 549 W N 0.351 121.461 121.300 -0.317 0.000 2.476 549 W HA 0.020 4.704 4.660 0.040 0.000 0.281 549 W C 2.372 178.782 176.519 -0.183 0.000 1.230 549 W CA 0.732 57.958 57.345 -0.199 0.000 1.287 549 W CB -0.132 29.237 29.460 -0.151 0.000 1.108 549 W HN 0.225 nan 8.180 nan 0.000 0.567 550 E N -0.357 119.845 120.200 0.003 0.000 2.478 550 E HA -0.019 4.363 4.350 0.054 0.000 0.194 550 E C 0.789 177.342 176.600 -0.078 0.000 1.045 550 E CA 0.376 56.758 56.400 -0.031 0.000 0.868 550 E CB -0.106 29.565 29.700 -0.048 0.000 0.885 550 E HN 0.274 nan 8.360 nan 0.000 0.505 551 N N 0.868 119.479 118.700 -0.149 0.000 2.291 551 N HA 0.038 4.811 4.740 0.054 0.000 0.244 551 N C -0.410 175.049 175.510 -0.085 0.000 1.216 551 N CA 0.252 53.226 53.050 -0.127 0.000 0.879 551 N CB 1.347 39.824 38.487 -0.017 0.000 1.167 551 N HN 0.061 nan 8.380 nan 0.000 0.515 552 T N -2.824 111.673 114.554 -0.095 0.000 2.865 552 T HA 0.354 4.736 4.350 0.054 0.000 0.294 552 T C 0.047 174.717 174.700 -0.049 0.000 1.119 552 T CA -0.553 61.520 62.100 -0.046 0.000 1.007 552 T CB 1.602 70.440 68.868 -0.051 0.000 1.225 552 T HN -0.053 nan 8.240 nan 0.000 0.515 553 N N 0.149 118.834 118.700 -0.026 0.000 2.721 553 N HA -0.142 4.630 4.740 0.054 0.000 0.249 553 N C 1.101 176.600 175.510 -0.019 0.000 1.072 553 N CA 2.045 55.081 53.050 -0.023 0.000 0.710 553 N CB -1.543 36.925 38.487 -0.033 0.000 0.993 553 N HN 1.736 nan 8.380 nan 0.000 0.547 554 G N -1.467 107.315 108.800 -0.031 0.000 2.179 554 G HA2 -0.372 3.620 3.960 0.054 0.000 0.260 554 G HA3 -0.372 3.620 3.960 0.054 0.000 0.260 554 G C 0.795 175.674 174.900 -0.035 0.000 0.977 554 G CA 0.490 45.571 45.100 -0.033 0.000 0.641 554 G HN 0.430 nan 8.290 nan 0.000 0.533 555 E N 0.139 120.319 120.200 -0.034 0.000 2.204 555 E HA 0.042 4.424 4.350 0.054 0.000 0.194 555 E C 1.363 177.933 176.600 -0.050 0.000 0.989 555 E CA 1.233 57.617 56.400 -0.028 0.000 0.824 555 E CB 0.103 29.797 29.700 -0.010 0.000 0.756 555 E HN 0.597 nan 8.360 nan 0.000 0.477 556 S N -0.113 115.534 115.700 -0.088 0.000 2.502 556 S HA 0.224 4.726 4.470 0.054 0.000 0.304 556 S C 0.521 175.039 174.600 -0.137 0.000 1.097 556 S CA -0.416 57.712 58.200 -0.119 0.000 1.045 556 S CB 1.500 64.587 63.200 -0.188 0.000 1.019 556 S HN 0.065 nan 8.310 nan 0.000 0.481 557 T N 1.881 116.375 114.554 -0.100 0.000 3.206 557 T HA 0.479 4.861 4.350 0.054 0.000 0.253 557 T C 0.641 175.280 174.700 -0.101 0.000 1.042 557 T CA 0.059 62.108 62.100 -0.085 0.000 0.931 557 T CB -0.322 68.521 68.868 -0.042 0.000 1.029 557 T HN 0.835 nan 8.240 nan 0.000 0.564 558 A N 2.432 125.144 122.820 -0.180 0.000 2.477 558 A HA 0.288 4.641 4.320 0.054 0.000 0.246 558 A C 1.600 179.067 177.584 -0.195 0.000 1.078 558 A CA -0.060 51.867 52.037 -0.184 0.000 0.770 558 A CB 0.215 19.027 19.000 -0.314 0.000 1.011 558 A HN 0.611 nan 8.150 nan 0.000 0.494 559 D N 2.691 123.087 120.400 -0.007 0.000 2.157 559 D HA -0.279 4.393 4.640 0.054 0.000 0.191 559 D C 1.496 177.840 176.300 0.073 0.000 1.004 559 D CA 2.123 56.157 54.000 0.056 0.000 0.854 559 D CB -0.551 40.333 40.800 0.140 0.000 0.936 559 D HN 0.926 nan 8.370 nan 0.000 0.446 560 W N 1.197 122.532 121.300 0.058 0.000 2.584 560 W HA 0.459 5.148 4.660 0.048 0.000 0.264 560 W C 1.519 178.079 176.519 0.067 0.000 1.264 560 W CA 0.627 58.008 57.345 0.061 0.000 1.306 560 W CB -0.439 29.065 29.460 0.073 0.000 1.110 560 W HN 0.091 nan 8.180 nan 0.000 0.606 561 A N 1.645 124.089 122.820 -0.627 0.000 2.324 561 A HA 0.040 4.392 4.320 0.054 0.000 0.220 561 A C 2.097 179.519 177.584 -0.270 0.000 1.209 561 A CA 0.501 52.178 52.037 -0.600 0.000 0.918 561 A CB -0.344 17.914 19.000 -1.237 0.000 0.959 561 A HN 0.271 nan 8.150 nan 0.000 0.507 562 K N -0.123 120.154 120.400 -0.204 0.000 2.160 562 K HA -0.125 4.227 4.320 0.054 0.000 0.206 562 K C 0.644 177.212 176.600 -0.053 0.000 1.047 562 K CA 1.696 57.918 56.287 -0.108 0.000 0.930 562 K CB -0.279 32.176 32.500 -0.075 0.000 0.720 562 K HN 0.229 nan 8.250 nan 0.000 0.450 563 N N 0.696 119.380 118.700 -0.028 0.000 2.268 563 N HA 0.169 4.941 4.740 0.054 0.000 0.204 563 N C -0.362 175.163 175.510 0.026 0.000 1.124 563 N CA 0.030 53.080 53.050 -0.001 0.000 0.838 563 N CB 0.239 38.731 38.487 0.007 0.000 0.994 563 N HN 0.180 nan 8.380 nan 0.000 0.489 564 L N 0.732 121.984 121.223 0.049 0.000 2.371 564 L HA 0.283 4.655 4.340 0.054 0.000 0.272 564 L C 0.732 177.687 176.870 0.143 0.000 1.124 564 L CA 0.035 54.967 54.840 0.154 0.000 0.816 564 L CB 0.789 43.012 42.059 0.273 0.000 1.129 564 L HN -0.258 nan 8.230 nan 0.000 0.448 565 K N 2.715 123.223 120.400 0.181 0.000 2.426 565 K HA 0.314 4.667 4.320 0.054 0.000 0.254 565 K C 0.563 177.275 176.600 0.186 0.000 0.936 565 K CA -0.633 55.716 56.287 0.103 0.000 0.801 565 K CB 1.995 34.505 32.500 0.016 0.000 1.139 565 K HN 0.521 nan 8.250 nan 0.000 0.424 566 R N 0.962 121.508 120.500 0.076 0.000 2.140 566 R HA -0.196 4.176 4.340 0.054 0.000 0.250 566 R C 1.388 177.733 176.300 0.075 0.000 1.150 566 R CA 1.572 57.690 56.100 0.030 0.000 0.966 566 R CB 0.096 30.223 30.300 -0.289 0.000 0.869 566 R HN 0.561 nan 8.270 nan 0.000 0.445 567 E N 0.689 120.887 120.200 -0.003 0.000 2.209 567 E HA -0.168 4.214 4.350 0.054 0.000 0.196 567 E C 0.999 177.564 176.600 -0.058 0.000 0.993 567 E CA 1.120 57.506 56.400 -0.024 0.000 0.819 567 E CB -0.139 29.540 29.700 -0.035 0.000 0.745 567 E HN 0.287 nan 8.360 nan 0.000 0.477 568 D N -0.895 119.426 120.400 -0.131 0.000 2.363 568 D HA -0.031 4.642 4.640 0.054 0.000 0.220 568 D C -0.009 175.951 176.300 -0.566 0.000 0.994 568 D CA 0.369 54.148 54.000 -0.368 0.000 0.890 568 D CB -0.091 40.408 40.800 -0.501 0.000 0.906 568 D HN 0.075 nan 8.370 nan 0.000 0.530 569 F N 0.154 120.098 119.950 -0.010 0.000 2.523 569 F HA 0.515 5.064 4.527 0.037 0.000 0.329 569 F C 0.897 176.699 175.800 0.003 0.000 1.061 569 F CA -0.939 57.068 58.000 0.012 0.000 0.967 569 F CB 1.395 40.432 39.000 0.061 0.000 1.218 569 F HN -0.518 nan 8.300 nan 0.000 0.480 570 R N 1.543 122.167 120.500 0.206 0.000 2.725 570 R HA 0.571 4.943 4.340 0.054 0.000 0.277 570 R C -1.360 175.019 176.300 0.132 0.000 0.987 570 R CA -0.910 55.266 56.100 0.127 0.000 0.901 570 R CB 2.259 32.606 30.300 0.078 0.000 1.207 570 R HN 0.632 nan 8.270 nan 0.000 0.463 571 L N 3.110 124.399 121.223 0.110 0.000 2.325 571 L HA 0.511 4.883 4.340 0.054 0.000 0.279 571 L C 0.102 177.038 176.870 0.110 0.000 1.054 571 L CA -0.783 54.123 54.840 0.110 0.000 0.804 571 L CB 0.936 43.059 42.059 0.105 0.000 1.200 571 L HN 0.273 nan 8.230 nan 0.000 0.436 572 L N 2.472 123.777 121.223 0.136 0.000 2.257 572 L HA 0.342 4.714 4.340 0.054 0.000 0.290 572 L C -0.356 176.589 176.870 0.124 0.000 1.044 572 L CA -0.492 54.453 54.840 0.176 0.000 0.810 572 L CB 1.134 43.372 42.059 0.299 0.000 1.193 572 L HN 0.692 nan 8.230 nan 0.000 0.425 573 c N 3.120 121.758 118.600 0.064 0.000 2.443 573 c HA 0.227 4.829 4.570 0.054 0.000 0.369 573 c C 1.979 176.001 174.090 -0.114 0.000 1.241 573 c CA -0.740 55.564 56.329 -0.041 0.000 2.413 573 c CB 0.966 43.455 42.510 -0.035 0.000 2.451 573 c HN 0.794 nan 8.230 nan 0.000 0.595 574 L N 1.336 122.399 121.223 -0.268 0.000 2.465 574 L HA -0.049 4.323 4.340 0.054 0.000 0.224 574 L C 1.629 178.387 176.870 -0.186 0.000 1.145 574 L CA 1.052 55.645 54.840 -0.413 0.000 0.834 574 L CB -0.460 41.309 42.059 -0.483 0.000 0.944 574 L HN 0.817 nan 8.230 nan 0.000 0.451 575 D N -1.004 119.340 120.400 -0.093 0.000 2.328 575 D HA 0.060 4.732 4.640 0.054 0.000 0.221 575 D C 1.405 177.721 176.300 0.028 0.000 1.072 575 D CA 0.675 54.657 54.000 -0.031 0.000 0.850 575 D CB 0.316 41.095 40.800 -0.035 0.000 0.922 575 D HN 0.170 nan 8.370 nan 0.000 0.516 576 G N -0.181 108.661 108.800 0.070 0.000 2.176 576 G HA2 -0.249 3.744 3.960 0.054 0.000 0.232 576 G HA3 -0.249 3.744 3.960 0.054 0.000 0.232 576 G C 0.491 175.447 174.900 0.092 0.000 0.986 576 G CA 0.388 45.559 45.100 0.117 0.000 0.643 576 G HN 0.786 nan 8.290 nan 0.000 0.522 577 T N -1.771 112.821 114.554 0.064 0.000 2.897 577 T HA 0.782 5.165 4.350 0.054 0.000 0.278 577 T C 0.104 174.844 174.700 0.067 0.000 0.981 577 T CA -0.542 61.591 62.100 0.054 0.000 0.973 577 T CB 2.030 70.917 68.868 0.031 0.000 1.092 577 T HN 0.437 nan 8.240 nan 0.000 0.543 578 R N 0.375 120.909 120.500 0.058 0.000 2.599 578 R HA 0.652 5.025 4.340 0.054 0.000 0.295 578 R C -0.502 175.829 176.300 0.052 0.000 0.963 578 R CA -0.867 55.271 56.100 0.063 0.000 0.883 578 R CB 1.961 32.296 30.300 0.059 0.000 1.171 578 R HN 0.588 nan 8.270 nan 0.000 0.450 579 K N 2.141 122.575 120.400 0.058 0.000 2.443 579 K HA 0.465 4.817 4.320 0.054 0.000 0.251 579 K C -2.715 173.923 176.600 0.064 0.000 0.972 579 K CA -2.240 54.079 56.287 0.054 0.000 0.833 579 K CB 2.301 34.832 32.500 0.051 0.000 1.317 579 K HN 0.253 nan 8.250 nan 0.000 0.441 580 P HA -0.074 nan 4.420 nan 0.000 0.269 580 P C 0.955 178.305 177.300 0.084 0.000 1.215 580 P CA -0.346 62.790 63.100 0.061 0.000 0.780 580 P CB 0.489 32.220 31.700 0.051 0.000 0.898 581 V N 0.066 120.020 119.914 0.067 0.000 3.026 581 V HA -0.195 3.957 4.120 0.054 0.000 0.265 581 V C 1.539 177.780 176.094 0.245 0.000 1.121 581 V CA 2.331 64.687 62.300 0.094 0.000 1.142 581 V CB -2.227 29.558 31.823 -0.064 0.000 0.730 581 V HN 0.652 nan 8.190 nan 0.000 0.503 582 T N -1.831 112.862 114.554 0.232 0.000 3.072 582 T HA 0.016 4.398 4.350 0.054 0.000 0.266 582 T C 1.126 175.948 174.700 0.202 0.000 1.127 582 T CA 1.005 63.305 62.100 0.333 0.000 1.107 582 T CB -0.331 68.688 68.868 0.252 0.000 0.910 582 T HN 0.611 nan 8.240 nan 0.000 0.513 583 E N 0.890 121.180 120.200 0.151 0.000 2.411 583 E HA 0.495 4.877 4.350 0.054 0.000 0.204 583 E C 1.580 178.249 176.600 0.115 0.000 1.059 583 E CA 0.113 56.578 56.400 0.108 0.000 1.112 583 E CB 0.106 29.853 29.700 0.079 0.000 1.168 583 E HN 0.622 nan 8.360 nan 0.000 0.445 584 A N 0.734 123.640 122.820 0.143 0.000 1.972 584 A HA -0.240 4.112 4.320 0.054 0.000 0.219 584 A C 2.155 179.863 177.584 0.207 0.000 1.169 584 A CA 1.298 53.430 52.037 0.158 0.000 0.635 584 A CB -0.153 18.936 19.000 0.148 0.000 0.810 584 A HN 0.141 nan 8.150 nan 0.000 0.446 585 Q N 0.662 120.544 119.800 0.136 0.000 2.364 585 Q HA -0.100 4.273 4.340 0.054 0.000 0.209 585 Q C 1.703 177.836 176.000 0.221 0.000 0.977 585 Q CA 1.813 57.704 55.803 0.148 0.000 0.885 585 Q CB -0.321 28.448 28.738 0.052 0.000 0.941 585 Q HN 0.724 nan 8.270 nan 0.000 0.464 586 S N -3.196 112.581 115.700 0.129 0.000 2.629 586 S HA 0.204 4.706 4.470 0.054 0.000 0.236 586 S C 0.251 174.813 174.600 -0.062 0.000 1.010 586 S CA -0.164 58.050 58.200 0.024 0.000 0.981 586 S CB 0.154 63.364 63.200 0.017 0.000 0.919 586 S HN 0.277 nan 8.310 nan 0.000 0.514 587 c N 4.227 122.814 118.600 -0.022 0.000 3.482 587 c HA 0.520 5.122 4.570 0.054 0.000 0.208 587 c C -0.525 173.561 174.090 -0.007 0.000 1.306 587 c CA -0.453 55.840 56.329 -0.060 0.000 1.254 587 c CB -1.117 41.404 42.510 0.018 0.000 1.832 587 c HN 0.746 nan 8.230 nan 0.000 0.554 588 H N 0.538 119.591 119.070 -0.029 0.000 2.894 588 H HA 0.482 5.073 4.556 0.057 0.000 0.368 588 H C 0.058 175.340 175.328 -0.076 0.000 1.181 588 H CA -0.900 55.131 56.048 -0.027 0.000 1.146 588 H CB 0.943 30.693 29.762 -0.021 0.000 1.839 588 H HN 0.289 nan 8.280 nan 0.000 0.557 589 L N 0.013 121.279 121.223 0.072 0.000 2.307 589 L HA 0.392 4.764 4.340 0.054 0.000 0.211 589 L C 0.838 177.717 176.870 0.015 0.000 1.099 589 L CA 0.932 55.740 54.840 -0.053 0.000 0.816 589 L CB 0.057 42.103 42.059 -0.021 0.000 0.952 589 L HN 0.817 nan 8.230 nan 0.000 0.455 590 A N -0.770 122.135 122.820 0.143 0.000 2.489 590 A HA 0.435 4.788 4.320 0.054 0.000 0.293 590 A C -1.623 175.926 177.584 -0.059 0.000 1.004 590 A CA -0.428 51.656 52.037 0.078 0.000 0.626 590 A CB 0.868 19.843 19.000 -0.041 0.000 1.345 590 A HN -0.230 nan 8.150 nan 0.000 0.447 591 V N 0.596 120.411 119.914 -0.164 0.000 2.427 591 V HA 0.823 4.975 4.120 0.054 0.000 0.286 591 V C 0.316 176.174 176.094 -0.394 0.000 1.034 591 V CA 0.336 62.456 62.300 -0.299 0.000 0.893 591 V CB 0.956 32.612 31.823 -0.279 0.000 0.982 591 V HN 2.271 nan 8.190 nan 0.000 0.452 592 A N 8.434 130.890 122.820 -0.606 0.000 2.324 592 A HA 0.929 5.281 4.320 0.054 0.000 0.330 592 A C -2.704 174.466 177.584 -0.689 0.000 1.165 592 A CA -2.013 49.531 52.037 -0.822 0.000 0.813 592 A CB 1.313 19.548 19.000 -1.275 0.000 1.197 592 A HN 0.782 nan 8.150 nan 0.000 0.484 593 P HA 0.068 nan 4.420 nan 0.000 0.271 593 P C -0.648 176.674 177.300 0.036 0.000 1.216 593 P CA -0.328 62.626 63.100 -0.244 0.000 0.776 593 P CB 0.455 32.017 31.700 -0.229 0.000 0.881 594 N N 1.360 120.179 118.700 0.198 0.000 2.395 594 N HA -0.018 4.754 4.740 0.054 0.000 0.246 594 N C 0.530 176.415 175.510 0.625 0.000 1.246 594 N CA 0.313 53.636 53.050 0.455 0.000 0.879 594 N CB -0.357 38.328 38.487 0.330 0.000 1.098 594 N HN 0.451 nan 8.380 nan 0.000 0.444 595 H N -0.079 119.245 119.070 0.423 0.000 2.948 595 H HA 0.299 4.887 4.556 0.053 0.000 0.351 595 H C -0.110 175.397 175.328 0.300 0.000 1.079 595 H CA -0.154 56.107 56.048 0.355 0.000 1.407 595 H CB 0.584 30.528 29.762 0.303 0.000 1.373 595 H HN 0.553 nan 8.280 nan 0.000 0.605 596 A N 2.749 125.766 122.820 0.330 0.000 2.556 596 A HA 0.422 4.775 4.320 0.054 0.000 0.294 596 A C -0.850 176.835 177.584 0.168 0.000 1.091 596 A CA -0.716 51.433 52.037 0.187 0.000 0.704 596 A CB 1.290 20.231 19.000 -0.098 0.000 1.300 596 A HN 0.440 nan 8.150 nan 0.000 0.406 597 V N 1.634 121.665 119.914 0.195 0.000 2.530 597 V HA 0.475 4.627 4.120 0.054 0.000 0.282 597 V C 0.419 176.548 176.094 0.058 0.000 1.048 597 V CA 0.054 62.470 62.300 0.192 0.000 0.997 597 V CB 0.772 32.808 31.823 0.356 0.000 0.987 597 V HN 1.163 nan 8.190 nan 0.000 0.477 598 V N 2.365 122.267 119.914 -0.020 0.000 3.046 598 V HA 1.080 5.232 4.120 0.054 0.000 0.316 598 V C -0.313 175.735 176.094 -0.077 0.000 1.104 598 V CA -0.261 62.015 62.300 -0.040 0.000 1.006 598 V CB 2.132 33.929 31.823 -0.044 0.000 1.058 598 V HN 1.054 nan 8.190 nan 0.000 0.440 599 S N 1.677 117.349 115.700 -0.047 0.000 2.615 599 S HA 0.607 5.109 4.470 0.054 0.000 0.269 599 S C -0.700 173.882 174.600 -0.029 0.000 1.161 599 S CA -1.207 56.963 58.200 -0.051 0.000 0.817 599 S CB 1.656 64.849 63.200 -0.012 0.000 1.131 599 S HN 1.017 nan 8.310 nan 0.000 0.467 600 R N 0.821 121.304 120.500 -0.028 0.000 2.679 600 R HA 0.198 4.570 4.340 0.054 0.000 0.268 600 R C 1.501 177.806 176.300 0.008 0.000 1.044 600 R CA 0.419 56.511 56.100 -0.015 0.000 1.105 600 R CB 0.362 30.651 30.300 -0.017 0.000 0.989 600 R HN 0.823 nan 8.270 nan 0.000 0.447 601 S N 1.526 117.234 115.700 0.013 0.000 2.370 601 S HA -0.160 4.342 4.470 0.054 0.000 0.226 601 S C 1.279 175.899 174.600 0.033 0.000 1.033 601 S CA 1.966 60.183 58.200 0.028 0.000 1.011 601 S CB -0.165 63.052 63.200 0.029 0.000 0.852 601 S HN 0.749 nan 8.310 nan 0.000 0.457 602 D N -0.181 120.233 120.400 0.024 0.000 2.378 602 D HA -0.076 4.596 4.640 0.054 0.000 0.222 602 D C 1.419 177.741 176.300 0.035 0.000 0.980 602 D CA 0.418 54.432 54.000 0.024 0.000 0.907 602 D CB -0.236 40.570 40.800 0.009 0.000 0.899 602 D HN 0.367 nan 8.370 nan 0.000 0.527 603 R N -0.102 120.428 120.500 0.049 0.000 2.437 603 R HA 0.359 4.731 4.340 0.054 0.000 0.257 603 R C 1.943 178.319 176.300 0.128 0.000 0.927 603 R CA 0.487 56.641 56.100 0.091 0.000 1.078 603 R CB 0.007 30.354 30.300 0.079 0.000 1.161 603 R HN 0.174 nan 8.270 nan 0.000 0.529 604 A N 1.736 124.612 122.820 0.092 0.000 1.873 604 A HA -0.193 4.159 4.320 0.054 0.000 0.218 604 A C 2.316 179.970 177.584 0.116 0.000 1.193 604 A CA 2.251 54.343 52.037 0.092 0.000 0.629 604 A CB -0.576 18.467 19.000 0.071 0.000 0.826 604 A HN 0.292 nan 8.150 nan 0.000 0.447 605 A N -1.731 121.163 122.820 0.123 0.000 1.902 605 A HA -0.219 4.133 4.320 0.054 0.000 0.217 605 A C 2.162 179.846 177.584 0.167 0.000 1.181 605 A CA 1.792 53.906 52.037 0.128 0.000 0.623 605 A CB -0.956 18.114 19.000 0.116 0.000 0.818 605 A HN 0.793 nan 8.150 nan 0.000 0.443 606 H N -0.488 118.635 119.070 0.088 0.000 2.326 606 H HA -0.078 4.510 4.556 0.054 0.000 0.301 606 H C 2.088 177.497 175.328 0.135 0.000 1.081 606 H CA 1.880 57.992 56.048 0.107 0.000 1.334 606 H CB 0.093 29.906 29.762 0.085 0.000 1.385 606 H HN 0.235 nan 8.280 nan 0.000 0.504 607 V N 1.418 121.376 119.914 0.074 0.000 2.332 607 V HA -0.243 3.909 4.120 0.054 0.000 0.248 607 V C 2.525 178.689 176.094 0.117 0.000 1.055 607 V CA 2.212 64.559 62.300 0.078 0.000 1.038 607 V CB -0.606 31.299 31.823 0.137 0.000 0.651 607 V HN 0.499 nan 8.190 nan 0.000 0.450 608 E N -0.141 120.131 120.200 0.120 0.000 2.058 608 E HA -0.331 4.051 4.350 0.054 0.000 0.194 608 E C 2.309 178.978 176.600 0.116 0.000 0.997 608 E CA 1.940 58.418 56.400 0.130 0.000 0.801 608 E CB -0.152 29.615 29.700 0.112 0.000 0.746 608 E HN 0.707 nan 8.360 nan 0.000 0.450 609 Q N 0.197 120.047 119.800 0.083 0.000 2.050 609 Q HA -0.159 4.213 4.340 0.054 0.000 0.202 609 Q C 2.278 178.338 176.000 0.100 0.000 0.980 609 Q CA 1.940 57.788 55.803 0.075 0.000 0.840 609 Q CB 0.057 28.834 28.738 0.064 0.000 0.898 609 Q HN 0.254 nan 8.270 nan 0.000 0.424 610 V N 1.050 121.008 119.914 0.072 0.000 2.343 610 V HA -0.275 3.877 4.120 0.054 0.000 0.247 610 V C 2.365 178.598 176.094 0.233 0.000 1.051 610 V CA 1.553 63.941 62.300 0.148 0.000 1.036 610 V CB -0.460 31.399 31.823 0.060 0.000 0.654 610 V HN 0.386 nan 8.190 nan 0.000 0.451 611 L N -0.920 120.445 121.223 0.237 0.000 2.093 611 L HA -0.144 4.228 4.340 0.054 0.000 0.208 611 L C 2.343 179.331 176.870 0.198 0.000 1.085 611 L CA 1.273 56.279 54.840 0.277 0.000 0.755 611 L CB -0.382 41.885 42.059 0.346 0.000 0.904 611 L HN 0.299 nan 8.230 nan 0.000 0.435 612 L N -1.022 120.304 121.223 0.172 0.000 2.079 612 L HA -0.278 4.095 4.340 0.054 0.000 0.210 612 L C 2.648 179.597 176.870 0.132 0.000 1.081 612 L CA 1.312 56.231 54.840 0.131 0.000 0.752 612 L CB -0.685 41.442 42.059 0.114 0.000 0.896 612 L HN 0.351 nan 8.230 nan 0.000 0.433 613 H N -0.583 118.522 119.070 0.057 0.000 2.395 613 H HA -0.110 4.479 4.556 0.054 0.000 0.299 613 H C 2.309 177.655 175.328 0.029 0.000 1.070 613 H CA 1.227 57.292 56.048 0.030 0.000 1.356 613 H CB 0.181 29.967 29.762 0.039 0.000 1.401 613 H HN 0.150 nan 8.280 nan 0.000 0.524 614 Q N 0.397 120.215 119.800 0.031 0.000 2.084 614 Q HA -0.198 4.175 4.340 0.054 0.000 0.202 614 Q C 2.351 178.305 176.000 -0.076 0.000 0.978 614 Q CA 1.976 57.817 55.803 0.063 0.000 0.844 614 Q CB -0.323 28.645 28.738 0.384 0.000 0.898 614 Q HN 0.875 nan 8.270 nan 0.000 0.426 615 Q N -0.811 118.950 119.800 -0.065 0.000 2.245 615 Q HA 0.069 4.441 4.340 0.054 0.000 0.201 615 Q C 1.795 177.717 176.000 -0.131 0.000 0.955 615 Q CA 1.140 56.873 55.803 -0.116 0.000 0.870 615 Q CB -0.188 28.553 28.738 0.004 0.000 0.945 615 Q HN 0.202 nan 8.270 nan 0.000 0.461 616 A N 1.113 123.854 122.820 -0.131 0.000 2.015 616 A HA -0.023 4.329 4.320 0.054 0.000 0.219 616 A C 2.001 179.431 177.584 -0.257 0.000 1.163 616 A CA 0.884 52.840 52.037 -0.136 0.000 0.646 616 A CB -0.354 18.604 19.000 -0.070 0.000 0.806 616 A HN 0.436 nan 8.150 nan 0.000 0.448 617 L N -2.809 118.140 121.223 -0.456 0.000 2.168 617 L HA 0.105 4.478 4.340 0.054 0.000 0.203 617 L C 1.174 177.568 176.870 -0.793 0.000 1.078 617 L CA 0.855 55.240 54.840 -0.760 0.000 0.780 617 L CB -0.041 41.246 42.059 -1.287 0.000 0.939 617 L HN 0.430 nan 8.230 nan 0.000 0.451 618 F N -0.799 119.031 119.950 -0.200 0.000 2.729 618 F HA 0.354 4.913 4.527 0.053 0.000 0.315 618 F C 1.284 176.811 175.800 -0.456 0.000 1.102 618 F CA -0.692 57.136 58.000 -0.287 0.000 1.204 618 F CB -0.529 38.300 39.000 -0.284 0.000 1.052 618 F HN -0.154 nan 8.300 nan 0.000 0.551 619 G N 0.382 109.039 108.800 -0.239 0.000 2.553 619 G HA2 0.139 4.131 3.960 0.054 0.000 0.278 619 G HA3 0.139 4.131 3.960 0.054 0.000 0.278 619 G C 1.129 176.009 174.900 -0.034 0.000 1.349 619 G CA -0.154 44.840 45.100 -0.176 0.000 1.037 619 G HN 0.170 nan 8.290 nan 0.000 0.508 620 K N -0.568 119.906 120.400 0.124 0.000 2.052 620 K HA -0.184 4.168 4.320 0.054 0.000 0.215 620 K C 1.262 177.862 176.600 -0.001 0.000 1.053 620 K CA 2.312 58.637 56.287 0.063 0.000 0.934 620 K CB -0.077 32.453 32.500 0.048 0.000 0.717 620 K HN 0.341 nan 8.250 nan 0.000 0.450 621 N N 0.015 118.708 118.700 -0.011 0.000 2.235 621 N HA 0.183 4.955 4.740 0.054 0.000 0.231 621 N C -0.376 175.106 175.510 -0.046 0.000 1.177 621 N CA 0.462 53.496 53.050 -0.027 0.000 0.874 621 N CB 0.902 39.376 38.487 -0.022 0.000 1.097 621 N HN 0.353 nan 8.380 nan 0.000 0.518 622 G N 0.456 109.216 108.800 -0.067 0.000 2.690 622 G HA2 -0.062 3.931 3.960 0.054 0.000 0.239 622 G HA3 -0.062 3.931 3.960 0.054 0.000 0.239 622 G C 1.008 175.844 174.900 -0.108 0.000 1.233 622 G CA -0.258 44.774 45.100 -0.113 0.000 0.847 622 G HN 0.100 nan 8.290 nan 0.000 0.588 623 K N 0.079 120.391 120.400 -0.147 0.000 2.152 623 K HA -0.085 4.267 4.320 0.054 0.000 0.206 623 K C 0.826 177.377 176.600 -0.082 0.000 1.048 623 K CA 1.216 57.434 56.287 -0.115 0.000 0.933 623 K CB 0.098 32.513 32.500 -0.142 0.000 0.721 623 K HN 0.357 nan 8.250 nan 0.000 0.447 624 N N -0.631 118.017 118.700 -0.088 0.000 2.238 624 N HA 0.036 4.808 4.740 0.054 0.000 0.235 624 N C -1.029 174.545 175.510 0.107 0.000 1.209 624 N CA -0.088 52.986 53.050 0.041 0.000 0.879 624 N CB 0.640 39.205 38.487 0.129 0.000 1.136 624 N HN 0.037 nan 8.380 nan 0.000 0.517 625 c N 1.710 120.326 118.600 0.027 0.000 2.345 625 c HA 0.589 5.192 4.570 0.054 0.000 0.323 625 c C -1.797 172.278 174.090 -0.024 0.000 1.276 625 c CA -1.617 54.707 56.329 -0.009 0.000 1.543 625 c CB 1.114 43.587 42.510 -0.062 0.000 2.211 625 c HN 0.167 nan 8.230 nan 0.000 0.493 626 P HA 0.167 nan 4.420 nan 0.000 0.261 626 P C 0.774 178.077 177.300 0.005 0.000 1.352 626 P CA 0.333 63.417 63.100 -0.028 0.000 0.891 626 P CB 0.137 31.817 31.700 -0.033 0.000 1.383 627 D N 1.396 121.809 120.400 0.022 0.000 2.127 627 D HA -0.194 4.478 4.640 0.054 0.000 0.190 627 D C 1.469 177.807 176.300 0.065 0.000 1.000 627 D CA 1.585 55.608 54.000 0.038 0.000 0.839 627 D CB 0.114 40.938 40.800 0.039 0.000 0.955 627 D HN 0.347 nan 8.370 nan 0.000 0.446 628 K N -1.738 118.729 120.400 0.111 0.000 2.380 628 K HA 0.163 4.516 4.320 0.054 0.000 0.200 628 K C 0.132 176.867 176.600 0.226 0.000 1.201 628 K CA -0.158 56.221 56.287 0.153 0.000 0.916 628 K CB 1.559 34.165 32.500 0.177 0.000 1.187 628 K HN 0.041 nan 8.250 nan 0.000 0.498 629 F N 0.913 120.888 119.950 0.041 0.000 2.639 629 F HA 0.277 4.837 4.527 0.054 0.000 0.320 629 F C -1.846 173.911 175.800 -0.071 0.000 1.128 629 F CA -1.147 56.802 58.000 -0.084 0.000 1.037 629 F CB 1.325 40.146 39.000 -0.298 0.000 1.288 629 F HN -0.107 nan 8.300 nan 0.000 0.463 630 c N 7.164 125.153 118.600 -1.018 0.000 2.301 630 c HA 0.365 4.968 4.570 0.054 0.000 0.323 630 c C 1.283 174.651 174.090 -1.203 0.000 1.265 630 c CA -0.670 55.181 56.329 -0.798 0.000 1.503 630 c CB 0.540 42.796 42.510 -0.423 0.000 2.195 630 c HN 0.972 nan 8.230 nan 0.000 0.477 631 L N 2.583 123.159 121.223 -1.079 0.000 2.141 631 L HA 0.070 4.442 4.340 0.054 0.000 0.209 631 L C 1.276 177.656 176.870 -0.817 0.000 1.094 631 L CA 2.113 56.269 54.840 -1.139 0.000 0.763 631 L CB -0.396 40.774 42.059 -1.481 0.000 0.908 631 L HN 0.672 nan 8.230 nan 0.000 0.437 632 F N -0.408 119.323 119.950 -0.365 0.000 2.660 632 F HA 0.312 4.872 4.527 0.055 0.000 0.297 632 F C 0.547 176.259 175.800 -0.145 0.000 1.132 632 F CA -0.535 57.333 58.000 -0.220 0.000 1.372 632 F CB -0.535 38.330 39.000 -0.224 0.000 1.003 632 F HN -0.183 nan 8.300 nan 0.000 0.524 633 K N 0.207 120.557 120.400 -0.084 0.000 2.371 633 K HA 0.589 4.941 4.320 0.054 0.000 0.251 633 K C 0.180 176.751 176.600 -0.048 0.000 0.934 633 K CA -0.206 56.047 56.287 -0.056 0.000 0.798 633 K CB 2.061 34.501 32.500 -0.100 0.000 1.204 633 K HN -0.017 nan 8.250 nan 0.000 0.427 634 S N -0.247 115.461 115.700 0.014 0.000 2.865 634 S HA 0.110 4.612 4.470 0.054 0.000 0.240 634 S C -0.572 174.063 174.600 0.059 0.000 0.795 634 S CA -0.698 57.528 58.200 0.044 0.000 1.073 634 S CB -0.180 63.070 63.200 0.083 0.000 1.393 634 S HN 0.660 nan 8.310 nan 0.000 0.491 635 E N 1.120 121.343 120.200 0.038 0.000 2.228 635 E HA -0.205 4.177 4.350 0.054 0.000 0.213 635 E C 0.349 176.991 176.600 0.070 0.000 1.282 635 E CA 0.896 57.322 56.400 0.043 0.000 0.707 635 E CB -2.161 27.565 29.700 0.043 0.000 1.150 635 E HN 0.707 nan 8.360 nan 0.000 0.362 636 T N -2.582 112.015 114.554 0.072 0.000 5.975 636 T HA -0.286 4.096 4.350 0.054 0.000 0.273 636 T C 0.868 175.658 174.700 0.150 0.000 2.189 636 T CA 1.985 64.143 62.100 0.097 0.000 3.660 636 T CB -0.591 68.331 68.868 0.090 0.000 1.044 636 T HN 0.443 nan 8.240 nan 0.000 1.166 637 K N 0.589 121.076 120.400 0.144 0.000 2.356 637 K HA 0.270 4.622 4.320 0.054 0.000 0.195 637 K C 0.757 177.467 176.600 0.182 0.000 1.037 637 K CA 0.595 56.985 56.287 0.171 0.000 1.014 637 K CB 0.057 32.648 32.500 0.151 0.000 0.815 637 K HN 0.658 nan 8.250 nan 0.000 0.507 638 N N 1.332 120.132 118.700 0.167 0.000 2.727 638 N HA -0.163 4.609 4.740 0.054 0.000 0.251 638 N C -1.352 174.278 175.510 0.200 0.000 1.040 638 N CA -0.103 53.060 53.050 0.188 0.000 0.712 638 N CB -1.285 37.331 38.487 0.215 0.000 0.912 638 N HN 0.128 nan 8.380 nan 0.000 0.545 639 L N 1.141 122.470 121.223 0.177 0.000 2.265 639 L HA 0.344 4.716 4.340 0.054 0.000 0.288 639 L C 1.573 178.535 176.870 0.154 0.000 1.058 639 L CA -0.501 54.436 54.840 0.162 0.000 0.809 639 L CB 0.700 42.843 42.059 0.141 0.000 1.179 639 L HN 0.349 nan 8.230 nan 0.000 0.429 640 L N 1.471 122.754 121.223 0.101 0.000 3.417 640 L HA -0.334 4.038 4.340 0.054 0.000 0.368 640 L C -0.304 176.311 176.870 -0.425 0.000 0.810 640 L CA 1.467 56.249 54.840 -0.096 0.000 3.108 640 L CB -1.205 40.789 42.059 -0.109 0.000 0.687 640 L HN 0.409 nan 8.230 nan 0.000 0.756 641 F N -0.720 119.373 119.950 0.238 0.000 2.626 641 F HA 0.483 5.041 4.527 0.052 0.000 0.311 641 F C 0.522 176.426 175.800 0.173 0.000 1.088 641 F CA -1.005 57.141 58.000 0.242 0.000 0.949 641 F CB 0.745 39.932 39.000 0.312 0.000 1.322 641 F HN -0.174 nan 8.300 nan 0.000 0.461 642 N N 1.093 119.973 118.700 0.301 0.000 2.492 642 N HA 0.017 4.789 4.740 0.054 0.000 0.262 642 N C 0.287 175.860 175.510 0.105 0.000 1.202 642 N CA 0.234 53.364 53.050 0.132 0.000 0.926 642 N CB 0.861 39.328 38.487 -0.033 0.000 1.078 642 N HN 0.611 nan 8.380 nan 0.000 0.454 643 D N 0.404 120.850 120.400 0.078 0.000 2.309 643 D HA -0.134 4.538 4.640 0.054 0.000 0.212 643 D C 0.933 177.227 176.300 -0.009 0.000 0.968 643 D CA 1.024 55.057 54.000 0.055 0.000 0.882 643 D CB -0.044 40.782 40.800 0.043 0.000 0.918 643 D HN 0.588 nan 8.370 nan 0.000 0.503 644 N N -0.561 118.098 118.700 -0.067 0.000 2.276 644 N HA -0.034 4.738 4.740 0.054 0.000 0.212 644 N C -0.522 174.888 175.510 -0.166 0.000 1.127 644 N CA -0.028 52.956 53.050 -0.110 0.000 0.834 644 N CB -0.371 38.036 38.487 -0.134 0.000 1.014 644 N HN -0.237 nan 8.380 nan 0.000 0.491 645 T N 0.664 115.082 114.554 -0.227 0.000 2.814 645 T HA 0.016 4.399 4.350 0.054 0.000 0.297 645 T C 0.972 175.390 174.700 -0.470 0.000 0.956 645 T CA -0.278 61.566 62.100 -0.427 0.000 1.123 645 T CB 1.830 70.250 68.868 -0.747 0.000 0.902 645 T HN 0.309 nan 8.240 nan 0.000 0.528 646 E N 1.275 121.272 120.200 -0.339 0.000 2.086 646 E HA -0.003 4.380 4.350 0.054 0.000 0.190 646 E C 0.754 177.187 176.600 -0.278 0.000 0.975 646 E CA 0.559 56.820 56.400 -0.232 0.000 0.813 646 E CB 0.297 29.916 29.700 -0.135 0.000 0.768 646 E HN 0.861 nan 8.360 nan 0.000 0.457 647 c N -1.956 116.427 118.600 -0.362 0.000 3.295 647 c HA 0.558 5.160 4.570 0.054 0.000 0.341 647 c C -1.138 172.792 174.090 -0.266 0.000 1.418 647 c CA -1.416 54.748 56.329 -0.275 0.000 1.240 647 c CB 0.162 42.629 42.510 -0.071 0.000 1.562 647 c HN 0.128 nan 8.230 nan 0.000 0.457 648 L N 2.315 123.478 121.223 -0.100 0.000 2.275 648 L HA 0.673 5.045 4.340 0.054 0.000 0.288 648 L C 0.703 177.598 176.870 0.041 0.000 1.046 648 L CA -0.060 54.782 54.840 0.003 0.000 0.805 648 L CB 1.140 43.261 42.059 0.104 0.000 1.193 648 L HN 1.014 nan 8.230 nan 0.000 0.426 649 A N 4.068 126.920 122.820 0.053 0.000 2.312 649 A HA 0.574 4.926 4.320 0.054 0.000 0.328 649 A C -0.345 177.288 177.584 0.082 0.000 1.158 649 A CA -0.770 51.302 52.037 0.059 0.000 0.821 649 A CB 0.787 19.817 19.000 0.050 0.000 1.170 649 A HN 0.696 nan 8.150 nan 0.000 0.490 650 K N 0.929 121.374 120.400 0.075 0.000 2.295 650 K HA 0.333 4.685 4.320 0.054 0.000 0.270 650 K C -0.868 175.784 176.600 0.088 0.000 1.011 650 K CA 0.125 56.460 56.287 0.080 0.000 0.953 650 K CB 0.485 33.026 32.500 0.069 0.000 0.956 650 K HN 0.551 nan 8.250 nan 0.000 0.477 651 L N 2.123 123.403 121.223 0.095 0.000 2.260 651 L HA 0.242 4.614 4.340 0.054 0.000 0.289 651 L C 0.814 177.741 176.870 0.096 0.000 1.057 651 L CA -0.700 54.210 54.840 0.117 0.000 0.811 651 L CB 0.919 43.057 42.059 0.133 0.000 1.184 651 L HN 0.711 nan 8.230 nan 0.000 0.429 652 G N 1.378 110.231 108.800 0.088 0.000 2.360 652 G HA2 0.435 4.427 3.960 0.054 0.000 0.279 652 G HA3 0.435 4.427 3.960 0.054 0.000 0.279 652 G C 0.839 175.780 174.900 0.070 0.000 1.189 652 G CA 0.552 45.694 45.100 0.070 0.000 0.941 652 G HN 0.989 nan 8.290 nan 0.000 0.445 653 G N 2.180 111.018 108.800 0.064 0.000 2.159 653 G HA2 -0.195 3.797 3.960 0.054 0.000 0.170 653 G HA3 -0.195 3.797 3.960 0.054 0.000 0.170 653 G C 0.558 175.497 174.900 0.064 0.000 1.007 653 G CA -0.147 44.989 45.100 0.059 0.000 0.672 653 G HN 1.034 nan 8.290 nan 0.000 0.507 654 R N -0.419 120.123 120.500 0.070 0.000 3.038 654 R HA -0.149 4.223 4.340 0.054 0.000 0.242 654 R C -2.073 174.274 176.300 0.079 0.000 0.866 654 R CA 0.669 56.812 56.100 0.071 0.000 0.601 654 R CB -1.115 29.220 30.300 0.058 0.000 1.107 654 R HN 0.418 nan 8.270 nan 0.000 0.492 655 P HA -0.030 nan 4.420 nan 0.000 0.265 655 P C 0.457 177.827 177.300 0.117 0.000 1.193 655 P CA 0.160 63.334 63.100 0.123 0.000 0.765 655 P CB 0.736 32.561 31.700 0.209 0.000 0.823 656 T N 0.038 114.646 114.554 0.090 0.000 2.732 656 T HA 0.078 4.460 4.350 0.054 0.000 0.287 656 T C 1.091 175.875 174.700 0.139 0.000 0.993 656 T CA -0.058 62.100 62.100 0.096 0.000 0.966 656 T CB 0.099 68.982 68.868 0.026 0.000 1.047 656 T HN 0.484 nan 8.240 nan 0.000 0.527 657 Y N -0.662 119.699 120.300 0.101 0.000 2.395 657 Y HA 0.252 4.834 4.550 0.053 0.000 0.293 657 Y C 2.125 178.131 175.900 0.177 0.000 1.123 657 Y CA 0.790 58.978 58.100 0.145 0.000 1.227 657 Y CB -0.621 37.890 38.460 0.086 0.000 1.012 657 Y HN 0.707 nan 8.280 nan 0.000 0.552 658 E N 0.791 120.580 120.200 -0.684 0.000 2.107 658 E HA -0.131 4.252 4.350 0.054 0.000 0.191 658 E C 1.820 178.346 176.600 -0.123 0.000 0.982 658 E CA 1.218 57.333 56.400 -0.475 0.000 0.809 658 E CB -0.024 29.358 29.700 -0.530 0.000 0.756 658 E HN 0.690 nan 8.360 nan 0.000 0.459 659 E N 0.000 120.165 120.200 -0.059 0.000 2.107 659 E HA -0.171 4.211 4.350 0.054 0.000 0.191 659 E C 1.727 178.366 176.600 0.064 0.000 0.982 659 E CA 0.599 57.004 56.400 0.009 0.000 0.809 659 E CB -0.078 29.639 29.700 0.028 0.000 0.756 659 E HN 0.249 nan 8.360 nan 0.000 0.459 660 Y N 1.416 121.742 120.300 0.044 0.000 2.145 660 Y HA -0.184 4.399 4.550 0.055 0.000 0.286 660 Y C 1.843 177.810 175.900 0.112 0.000 1.145 660 Y CA 1.423 59.576 58.100 0.089 0.000 1.148 660 Y CB -0.085 38.455 38.460 0.132 0.000 0.981 660 Y HN -0.056 nan 8.280 nan 0.000 0.507 661 L N -0.188 121.120 121.223 0.141 0.000 2.217 661 L HA 0.085 4.457 4.340 0.054 0.000 0.211 661 L C 1.181 178.091 176.870 0.065 0.000 1.107 661 L CA 0.636 55.569 54.840 0.155 0.000 0.783 661 L CB -1.224 41.035 42.059 0.334 0.000 0.919 661 L HN 0.473 nan 8.230 nan 0.000 0.442 662 G N -0.592 108.216 108.800 0.013 0.000 2.722 662 G HA2 -0.229 3.763 3.960 0.054 0.000 0.686 662 G HA3 -0.229 3.763 3.960 0.054 0.000 0.686 662 G C 0.432 175.346 174.900 0.024 0.000 1.282 662 G CA -0.220 44.878 45.100 -0.003 0.000 0.817 662 G HN 0.078 nan 8.290 nan 0.000 0.605 663 T N 0.325 114.880 114.554 0.002 0.000 2.788 663 T HA -0.097 4.286 4.350 0.054 0.000 0.268 663 T C 2.004 176.711 174.700 0.011 0.000 1.044 663 T CA 2.033 64.132 62.100 -0.001 0.000 1.139 663 T CB -0.133 68.729 68.868 -0.010 0.000 0.867 663 T HN 0.825 nan 8.240 nan 0.000 0.454 664 E N 0.217 120.429 120.200 0.020 0.000 2.038 664 E HA -0.227 4.155 4.350 0.054 0.000 0.195 664 E C 2.066 178.710 176.600 0.074 0.000 1.000 664 E CA 1.114 57.532 56.400 0.030 0.000 0.803 664 E CB -0.324 29.387 29.700 0.019 0.000 0.750 664 E HN 0.519 nan 8.360 nan 0.000 0.448 665 Y N 0.649 120.917 120.300 -0.054 0.000 2.293 665 Y HA -0.122 4.462 4.550 0.056 0.000 0.291 665 Y C 2.005 177.871 175.900 -0.056 0.000 1.137 665 Y CA 1.066 59.130 58.100 -0.059 0.000 1.202 665 Y CB -0.278 38.147 38.460 -0.059 0.000 0.990 665 Y HN -0.031 nan 8.280 nan 0.000 0.537 666 V N 0.003 119.847 119.914 -0.117 0.000 2.515 666 V HA -0.271 3.881 4.120 0.054 0.000 0.250 666 V C 2.494 178.505 176.094 -0.139 0.000 1.058 666 V CA 2.228 64.434 62.300 -0.157 0.000 1.064 666 V CB -1.284 30.550 31.823 0.017 0.000 0.675 666 V HN 0.646 nan 8.190 nan 0.000 0.461 667 T N -1.037 113.470 114.554 -0.078 0.000 2.777 667 T HA -0.120 4.262 4.350 0.054 0.000 0.266 667 T C 2.002 176.647 174.700 -0.093 0.000 1.040 667 T CA 1.405 63.471 62.100 -0.057 0.000 1.141 667 T CB -0.496 68.355 68.868 -0.028 0.000 0.868 667 T HN 0.431 nan 8.240 nan 0.000 0.444 668 A N 2.010 124.768 122.820 -0.103 0.000 1.865 668 A HA 0.020 4.372 4.320 0.054 0.000 0.217 668 A C 2.437 179.907 177.584 -0.191 0.000 1.191 668 A CA 1.798 53.773 52.037 -0.104 0.000 0.623 668 A CB -1.011 17.973 19.000 -0.026 0.000 0.826 668 A HN 0.614 nan 8.150 nan 0.000 0.444 669 I N -0.254 120.091 120.570 -0.374 0.000 2.226 669 I HA -0.292 3.910 4.170 0.054 0.000 0.245 669 I C 2.974 178.882 176.117 -0.348 0.000 1.100 669 I CA 1.010 62.010 61.300 -0.500 0.000 1.374 669 I CB -0.493 36.887 38.000 -1.033 0.000 1.057 669 I HN 0.378 nan 8.210 nan 0.000 0.413 670 A N 1.269 123.935 122.820 -0.256 0.000 1.841 670 A HA -0.258 4.094 4.320 0.054 0.000 0.216 670 A C 2.151 179.709 177.584 -0.044 0.000 1.199 670 A CA 2.172 54.167 52.037 -0.071 0.000 0.621 670 A CB -0.905 18.094 19.000 -0.001 0.000 0.835 670 A HN 0.421 nan 8.150 nan 0.000 0.445 671 N N -0.402 118.267 118.700 -0.051 0.000 2.205 671 N HA -0.160 4.612 4.740 0.054 0.000 0.186 671 N C 1.610 177.108 175.510 -0.020 0.000 1.015 671 N CA 1.678 54.712 53.050 -0.027 0.000 0.862 671 N CB -0.433 38.036 38.487 -0.030 0.000 0.986 671 N HN 0.461 nan 8.380 nan 0.000 0.429 672 L N 1.525 122.719 121.223 -0.049 0.000 2.156 672 L HA -0.004 4.368 4.340 0.054 0.000 0.208 672 L C 1.500 178.389 176.870 0.031 0.000 1.095 672 L CA 1.609 56.430 54.840 -0.031 0.000 0.770 672 L CB -0.165 41.836 42.059 -0.098 0.000 0.914 672 L HN -0.084 nan 8.230 nan 0.000 0.439 673 K N -0.442 119.967 120.400 0.015 0.000 2.487 673 K HA -0.036 4.316 4.320 0.054 0.000 0.192 673 K C 1.607 178.251 176.600 0.073 0.000 1.027 673 K CA 0.262 56.586 56.287 0.062 0.000 1.054 673 K CB 0.105 32.637 32.500 0.054 0.000 0.824 673 K HN 0.359 nan 8.250 nan 0.000 0.510 674 K N -0.033 120.403 120.400 0.059 0.000 2.296 674 K HA -0.026 4.326 4.320 0.054 0.000 0.200 674 K C 1.902 178.543 176.600 0.068 0.000 1.048 674 K CA 0.620 56.938 56.287 0.053 0.000 0.966 674 K CB 0.054 32.576 32.500 0.037 0.000 0.754 674 K HN 0.111 nan 8.250 nan 0.000 0.466 675 c N 0.643 119.306 118.600 0.105 0.000 2.466 675 c HA 0.004 4.606 4.570 0.054 0.000 0.278 675 c C 1.560 175.730 174.090 0.134 0.000 1.288 675 c CA 0.541 56.950 56.329 0.134 0.000 1.722 675 c CB -0.424 42.234 42.510 0.248 0.000 2.017 675 c HN 0.496 nan 8.230 nan 0.000 0.488 682 E N 0.346 120.554 120.200 0.013 0.000 2.914 682 E HA 0.705 5.087 4.350 0.054 0.000 0.246 682 E C -1.322 175.272 176.600 -0.011 0.000 1.146 682 E CA 0.196 56.599 56.400 0.005 0.000 0.803 682 E CB 1.181 30.887 29.700 0.010 0.000 1.409 682 E HN 0.527 nan 8.360 nan 0.000 0.392 683 A N 1.670 124.472 122.820 -0.030 0.000 2.594 683 A HA 0.397 4.749 4.320 0.054 0.000 0.296 683 A C -1.221 176.313 177.584 -0.084 0.000 1.056 683 A CA -0.811 51.198 52.037 -0.046 0.000 0.693 683 A CB 1.059 20.035 19.000 -0.040 0.000 1.278 683 A HN 0.510 nan 8.150 nan 0.000 0.408 684 c N 2.019 120.567 118.600 -0.086 0.000 2.435 684 c HA 0.588 5.190 4.570 0.054 0.000 0.375 684 c C 1.841 175.807 174.090 -0.206 0.000 1.281 684 c CA 0.334 56.590 56.329 -0.122 0.000 1.963 684 c CB -0.070 42.410 42.510 -0.050 0.000 2.490 684 c HN 1.615 nan 8.230 nan 0.000 0.557 685 A N 4.542 127.112 122.820 -0.416 0.000 2.131 685 A HA 0.126 4.478 4.320 0.054 0.000 0.220 685 A C 0.472 177.588 177.584 -0.780 0.000 1.158 685 A CA 1.203 52.827 52.037 -0.689 0.000 0.665 685 A CB -0.322 18.074 19.000 -1.006 0.000 0.795 685 A HN 0.811 nan 8.150 nan 0.000 0.460 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.559 4.527 0.053 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574