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 2q8j_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.912 175.900 0.020 0.000 1.272 342 Y CA 0.000 57.997 58.100 -0.172 0.000 1.940 342 Y CB 0.000 38.159 38.460 -0.502 0.000 1.050 343 T N 0.972 115.942 114.554 0.693 0.000 5.977 343 T HA -0.309 4.072 4.350 0.053 0.000 0.338 343 T C 0.350 175.284 174.700 0.389 0.000 0.968 343 T CA 1.948 64.434 62.100 0.643 0.000 2.152 343 T CB -0.721 68.296 68.868 0.247 0.000 2.416 343 T HN 0.387 nan 8.240 nan 0.000 1.035 344 R N 0.655 121.415 120.500 0.433 0.000 2.473 344 R HA 0.521 4.892 4.340 0.053 0.000 0.303 344 R C -1.019 175.436 176.300 0.257 0.000 1.002 344 R CA -0.501 55.732 56.100 0.222 0.000 0.884 344 R CB 1.301 31.671 30.300 0.116 0.000 1.173 344 R HN 0.142 nan 8.270 nan 0.000 0.464 345 V N 5.015 125.019 119.914 0.150 0.000 2.498 345 V HA 0.218 4.370 4.120 0.053 0.000 0.279 345 V C 0.045 176.193 176.094 0.090 0.000 1.048 345 V CA -0.476 61.915 62.300 0.151 0.000 0.967 345 V CB 1.759 33.671 31.823 0.149 0.000 0.988 345 V HN 0.461 nan 8.190 nan 0.000 0.473 346 V N 5.221 125.187 119.914 0.086 0.000 2.333 346 V HA 0.255 4.406 4.120 0.053 0.000 0.274 346 V C -0.001 176.144 176.094 0.084 0.000 1.028 346 V CA -0.643 61.689 62.300 0.053 0.000 0.851 346 V CB 0.980 32.811 31.823 0.013 0.000 1.000 346 V HN 0.828 nan 8.190 nan 0.000 0.456 347 W N 4.471 125.724 121.300 -0.078 0.000 2.237 347 W HA 0.376 5.067 4.660 0.052 0.000 0.335 347 W C -0.187 176.322 176.519 -0.018 0.000 1.230 347 W CA -0.435 56.897 57.345 -0.023 0.000 1.253 347 W CB 1.675 31.133 29.460 -0.003 0.000 1.129 347 W HN 0.548 nan 8.180 nan 0.000 0.590 348 c N 4.822 123.294 118.600 -0.213 0.000 2.281 348 c HA 0.712 5.314 4.570 0.053 0.000 0.323 348 c C 0.259 174.378 174.090 0.048 0.000 1.270 348 c CA -0.365 55.910 56.329 -0.089 0.000 1.559 348 c CB -0.817 41.571 42.510 -0.203 0.000 2.239 348 c HN 0.555 nan 8.230 nan 0.000 0.488 349 A N 4.976 127.863 122.820 0.111 0.000 2.306 349 A HA 0.672 5.024 4.320 0.053 0.000 0.314 349 A C -0.450 177.155 177.584 0.035 0.000 1.164 349 A CA -0.314 51.802 52.037 0.132 0.000 0.822 349 A CB 0.731 19.819 19.000 0.146 0.000 1.130 349 A HN 0.817 nan 8.150 nan 0.000 0.496 350 V N 2.888 122.817 119.914 0.025 0.000 2.320 350 V HA 0.571 4.723 4.120 0.053 0.000 0.265 350 V C 0.934 177.005 176.094 -0.039 0.000 1.048 350 V CA 0.916 63.197 62.300 -0.032 0.000 0.865 350 V CB -0.602 31.195 31.823 -0.042 0.000 1.043 350 V HN 1.895 nan 8.190 nan 0.000 0.474 351 G N 7.328 116.098 108.800 -0.050 0.000 2.781 351 G HA2 -0.116 3.876 3.960 0.053 0.000 0.683 351 G HA3 -0.116 3.876 3.960 0.053 0.000 0.683 351 G C -1.460 173.429 174.900 -0.019 0.000 1.390 351 G CA -0.162 44.905 45.100 -0.055 0.000 0.850 351 G HN 0.501 nan 8.290 nan 0.000 0.557 352 P HA -0.038 nan 4.420 nan 0.000 0.219 352 P C 1.235 178.549 177.300 0.023 0.000 1.150 352 P CA 1.703 64.805 63.100 0.003 0.000 0.814 352 P CB 0.150 31.848 31.700 -0.003 0.000 0.787 353 E N 0.339 120.556 120.200 0.027 0.000 2.106 353 E HA -0.155 4.227 4.350 0.053 0.000 0.192 353 E C 2.134 178.776 176.600 0.071 0.000 0.984 353 E CA 0.946 57.376 56.400 0.050 0.000 0.806 353 E CB -0.163 29.571 29.700 0.057 0.000 0.750 353 E HN 0.432 nan 8.360 nan 0.000 0.458 354 E N 0.686 120.930 120.200 0.074 0.000 2.072 354 E HA -0.189 4.193 4.350 0.053 0.000 0.190 354 E C 2.164 178.829 176.600 0.108 0.000 0.982 354 E CA 0.459 56.921 56.400 0.104 0.000 0.803 354 E CB -0.022 29.744 29.700 0.109 0.000 0.755 354 E HN 0.230 nan 8.360 nan 0.000 0.453 355 Q N 1.283 121.129 119.800 0.077 0.000 2.077 355 Q HA -0.285 4.087 4.340 0.053 0.000 0.206 355 Q C 2.145 178.185 176.000 0.067 0.000 0.989 355 Q CA 2.192 58.036 55.803 0.069 0.000 0.853 355 Q CB -0.033 28.729 28.738 0.039 0.000 0.907 355 Q HN -0.022 nan 8.270 nan 0.000 0.418 356 K N 0.915 121.351 120.400 0.061 0.000 2.057 356 K HA -0.183 4.169 4.320 0.053 0.000 0.207 356 K C 1.855 178.503 176.600 0.080 0.000 1.049 356 K CA 1.960 58.282 56.287 0.057 0.000 0.931 356 K CB -0.279 32.251 32.500 0.049 0.000 0.714 356 K HN 0.080 nan 8.250 nan 0.000 0.440 357 K N -0.075 120.390 120.400 0.108 0.000 2.097 357 K HA -0.122 4.230 4.320 0.053 0.000 0.205 357 K C 2.127 178.823 176.600 0.160 0.000 1.050 357 K CA 1.379 57.759 56.287 0.156 0.000 0.938 357 K CB -0.458 32.144 32.500 0.170 0.000 0.718 357 K HN 0.354 nan 8.250 nan 0.000 0.442 358 c N 1.517 120.209 118.600 0.153 0.000 2.453 358 c HA -0.063 4.539 4.570 0.053 0.000 0.277 358 c C 2.546 176.666 174.090 0.051 0.000 1.262 358 c CA 1.102 57.532 56.329 0.168 0.000 1.718 358 c CB -0.762 41.861 42.510 0.188 0.000 2.031 358 c HN 0.567 nan 8.230 nan 0.000 0.480 359 Q N -0.272 119.540 119.800 0.020 0.000 2.197 359 Q HA -0.283 4.089 4.340 0.053 0.000 0.207 359 Q C 2.298 178.250 176.000 -0.080 0.000 0.984 359 Q CA 2.002 57.786 55.803 -0.031 0.000 0.869 359 Q CB -0.200 28.532 28.738 -0.011 0.000 0.906 359 Q HN 0.752 nan 8.270 nan 0.000 0.426 360 Q N -0.819 118.935 119.800 -0.076 0.000 2.049 360 Q HA -0.175 4.197 4.340 0.053 0.000 0.198 360 Q C 1.754 177.488 176.000 -0.444 0.000 0.971 360 Q CA 1.051 56.755 55.803 -0.164 0.000 0.833 360 Q CB -0.221 28.492 28.738 -0.041 0.000 0.896 360 Q HN 0.465 nan 8.270 nan 0.000 0.434 361 W N 1.070 121.826 121.300 -0.906 0.000 2.338 361 W HA -0.212 4.480 4.660 0.054 0.000 0.304 361 W C 2.515 178.649 176.519 -0.642 0.000 1.212 361 W CA 1.689 58.321 57.345 -1.188 0.000 1.264 361 W CB -0.839 28.117 29.460 -0.840 0.000 1.142 361 W HN 0.066 nan 8.180 nan 0.000 0.512 362 S N -0.198 115.291 115.700 -0.352 0.000 2.348 362 S HA -0.294 4.208 4.470 0.053 0.000 0.221 362 S C 1.913 176.374 174.600 -0.232 0.000 1.033 362 S CA 1.931 59.928 58.200 -0.338 0.000 1.010 362 S CB -0.693 62.375 63.200 -0.219 0.000 0.891 362 S HN 0.417 nan 8.310 nan 0.000 0.442 363 Q N 0.225 119.921 119.800 -0.174 0.000 1.991 363 Q HA -0.223 4.149 4.340 0.053 0.000 0.213 363 Q C 2.474 178.417 176.000 -0.096 0.000 1.022 363 Q CA 2.618 58.352 55.803 -0.115 0.000 0.877 363 Q CB -0.266 28.412 28.738 -0.099 0.000 0.970 363 Q HN 0.531 nan 8.270 nan 0.000 0.414 364 Q N -0.601 119.115 119.800 -0.141 0.000 2.291 364 Q HA -0.087 4.285 4.340 0.053 0.000 0.206 364 Q C 1.912 177.991 176.000 0.133 0.000 0.976 364 Q CA 1.456 57.252 55.803 -0.013 0.000 0.875 364 Q CB -0.079 28.594 28.738 -0.109 0.000 0.927 364 Q HN 0.483 nan 8.270 nan 0.000 0.450 365 S N -1.049 114.648 115.700 -0.005 0.000 2.631 365 S HA 0.236 4.738 4.470 0.053 0.000 0.217 365 S C 1.169 175.787 174.600 0.029 0.000 0.958 365 S CA 0.341 58.596 58.200 0.091 0.000 0.920 365 S CB -0.010 63.144 63.200 -0.077 0.000 0.776 365 S HN 0.402 nan 8.310 nan 0.000 0.517 366 G N 1.268 110.070 108.800 0.003 0.000 2.338 366 G HA2 -0.292 3.700 3.960 0.053 0.000 0.296 366 G HA3 -0.292 3.700 3.960 0.053 0.000 0.296 366 G C 0.245 175.131 174.900 -0.023 0.000 1.040 366 G CA 0.339 45.438 45.100 -0.000 0.000 1.004 366 G HN 0.676 nan 8.290 nan 0.000 0.509 367 Q N -1.980 117.780 119.800 -0.066 0.000 2.468 367 Q HA -0.186 4.186 4.340 0.053 0.000 0.256 367 Q C 1.457 177.416 176.000 -0.068 0.000 0.984 367 Q CA 1.478 57.234 55.803 -0.077 0.000 1.110 367 Q CB -1.396 27.317 28.738 -0.042 0.000 1.527 367 Q HN 0.713 nan 8.270 nan 0.000 0.535 368 N N -1.102 117.554 118.700 -0.073 0.000 2.515 368 N HA 0.052 4.824 4.740 0.053 0.000 0.185 368 N C -0.324 175.113 175.510 -0.122 0.000 1.109 368 N CA 0.705 53.728 53.050 -0.044 0.000 0.903 368 N CB 0.658 39.155 38.487 0.017 0.000 0.969 368 N HN 0.100 nan 8.380 nan 0.000 0.450 369 V N 0.010 119.768 119.914 -0.260 0.000 2.668 369 V HA 0.283 4.435 4.120 0.053 0.000 0.304 369 V C -0.218 175.677 176.094 -0.331 0.000 1.071 369 V CA -0.594 61.465 62.300 -0.402 0.000 0.894 369 V CB 2.327 33.557 31.823 -0.988 0.000 1.008 369 V HN -0.129 nan 8.190 nan 0.000 0.425 370 T N 3.395 117.838 114.554 -0.185 0.000 2.930 370 T HA 0.582 4.964 4.350 0.053 0.000 0.290 370 T C -0.751 173.920 174.700 -0.047 0.000 1.052 370 T CA -0.238 61.796 62.100 -0.110 0.000 1.017 370 T CB 1.473 70.306 68.868 -0.057 0.000 1.137 370 T HN 0.745 nan 8.240 nan 0.000 0.511 371 c N 2.153 120.742 118.600 -0.019 0.000 2.456 371 c HA 0.951 5.552 4.570 0.053 0.000 0.325 371 c C 0.446 174.549 174.090 0.022 0.000 1.217 371 c CA -0.847 55.503 56.329 0.036 0.000 1.687 371 c CB 0.460 42.994 42.510 0.040 0.000 2.270 371 c HN 1.000 nan 8.230 nan 0.000 0.499 372 A N 1.965 124.802 122.820 0.029 0.000 2.354 372 A HA 0.968 5.320 4.320 0.053 0.000 0.321 372 A C -0.432 177.153 177.584 0.001 0.000 1.125 372 A CA -0.310 51.725 52.037 -0.003 0.000 0.799 372 A CB 1.096 20.078 19.000 -0.031 0.000 1.293 372 A HN 0.829 nan 8.150 nan 0.000 0.452 373 T N 0.220 114.764 114.554 -0.017 0.000 2.912 373 T HA 0.764 5.146 4.350 0.053 0.000 0.299 373 T C -0.500 174.174 174.700 -0.044 0.000 1.052 373 T CA 0.083 62.172 62.100 -0.019 0.000 0.996 373 T CB 1.733 70.596 68.868 -0.008 0.000 1.070 373 T HN 1.609 nan 8.240 nan 0.000 0.465 374 A N 0.815 123.601 122.820 -0.057 0.000 2.539 374 A HA 0.732 5.084 4.320 0.053 0.000 0.296 374 A C 0.677 178.213 177.584 -0.079 0.000 1.073 374 A CA -0.761 51.229 52.037 -0.077 0.000 0.700 374 A CB 1.381 20.317 19.000 -0.106 0.000 1.296 374 A HN 0.651 nan 8.150 nan 0.000 0.405 375 S N 0.160 115.812 115.700 -0.080 0.000 2.561 375 S HA 0.162 4.664 4.470 0.053 0.000 0.225 375 S C 0.610 175.145 174.600 -0.109 0.000 0.977 375 S CA 1.154 59.302 58.200 -0.087 0.000 0.926 375 S CB -0.365 62.792 63.200 -0.071 0.000 0.769 375 S HN 1.283 nan 8.310 nan 0.000 0.533 376 T N -3.213 111.270 114.554 -0.119 0.000 2.889 376 T HA 0.307 4.689 4.350 0.053 0.000 0.315 376 T C 0.781 175.367 174.700 -0.191 0.000 1.291 376 T CA -0.657 61.359 62.100 -0.140 0.000 1.028 376 T CB 1.203 70.006 68.868 -0.108 0.000 1.235 376 T HN -0.173 nan 8.240 nan 0.000 0.491 377 T N 1.359 115.755 114.554 -0.264 0.000 2.624 377 T HA -0.166 4.216 4.350 0.053 0.000 0.268 377 T C 1.435 175.895 174.700 -0.400 0.000 1.041 377 T CA 2.063 63.912 62.100 -0.418 0.000 1.159 377 T CB -0.657 67.641 68.868 -0.949 0.000 0.863 377 T HN 0.748 nan 8.240 nan 0.000 0.434 378 D N 1.213 121.408 120.400 -0.341 0.000 2.116 378 D HA -0.117 4.555 4.640 0.053 0.000 0.193 378 D C 1.973 178.065 176.300 -0.345 0.000 0.998 378 D CA 1.148 54.991 54.000 -0.261 0.000 0.836 378 D CB -0.482 40.303 40.800 -0.025 0.000 0.951 378 D HN 0.343 nan 8.370 nan 0.000 0.449 379 D N -0.463 119.792 120.400 -0.241 0.000 2.219 379 D HA -0.081 4.591 4.640 0.053 0.000 0.205 379 D C 2.100 178.253 176.300 -0.245 0.000 0.970 379 D CA 0.318 54.181 54.000 -0.229 0.000 0.851 379 D CB -0.383 40.328 40.800 -0.149 0.000 0.943 379 D HN 0.219 nan 8.370 nan 0.000 0.488 380 c N 0.223 118.678 118.600 -0.242 0.000 2.440 380 c HA 0.004 4.606 4.570 0.053 0.000 0.278 380 c C 2.794 176.723 174.090 -0.268 0.000 1.295 380 c CA -0.050 56.142 56.329 -0.228 0.000 1.738 380 c CB -0.841 41.540 42.510 -0.214 0.000 1.987 380 c HN 0.317 nan 8.230 nan 0.000 0.492 381 I N 0.045 120.422 120.570 -0.323 0.000 2.286 381 I HA -0.163 4.038 4.170 0.053 0.000 0.248 381 I C 2.348 178.246 176.117 -0.365 0.000 1.115 381 I CA 1.277 62.379 61.300 -0.330 0.000 1.392 381 I CB -0.379 37.418 38.000 -0.337 0.000 1.065 381 I HN 0.132 nan 8.210 nan 0.000 0.418 382 V N 0.964 120.596 119.914 -0.470 0.000 2.295 382 V HA -0.271 3.881 4.120 0.053 0.000 0.246 382 V C 2.373 178.322 176.094 -0.242 0.000 1.049 382 V CA 1.621 63.680 62.300 -0.402 0.000 1.024 382 V CB -0.500 31.070 31.823 -0.422 0.000 0.648 382 V HN 0.381 nan 8.190 nan 0.000 0.447 383 L N -0.306 120.788 121.223 -0.215 0.000 2.187 383 L HA -0.165 4.207 4.340 0.053 0.000 0.213 383 L C 2.335 179.114 176.870 -0.151 0.000 1.100 383 L CA 1.073 55.819 54.840 -0.157 0.000 0.765 383 L CB -0.524 41.450 42.059 -0.142 0.000 0.904 383 L HN 0.258 nan 8.230 nan 0.000 0.437 384 V N -0.429 119.378 119.914 -0.179 0.000 2.535 384 V HA -0.190 3.962 4.120 0.053 0.000 0.246 384 V C 2.287 178.301 176.094 -0.132 0.000 1.045 384 V CA 1.024 63.227 62.300 -0.160 0.000 1.058 384 V CB -0.100 31.612 31.823 -0.185 0.000 0.689 384 V HN 0.328 nan 8.190 nan 0.000 0.461 385 L N -0.367 120.771 121.223 -0.141 0.000 2.056 385 L HA -0.158 4.214 4.340 0.053 0.000 0.207 385 L C 2.506 179.324 176.870 -0.087 0.000 1.078 385 L CA 1.639 56.414 54.840 -0.108 0.000 0.749 385 L CB -0.540 41.453 42.059 -0.110 0.000 0.901 385 L HN 0.248 nan 8.230 nan 0.000 0.433 386 K N -0.313 120.031 120.400 -0.093 0.000 2.283 386 K HA -0.037 4.315 4.320 0.053 0.000 0.202 386 K C 1.243 177.806 176.600 -0.063 0.000 1.048 386 K CA 0.879 57.123 56.287 -0.072 0.000 0.948 386 K CB -0.011 32.445 32.500 -0.074 0.000 0.742 386 K HN 0.472 nan 8.250 nan 0.000 0.458 387 G N 0.602 109.358 108.800 -0.072 0.000 2.163 387 G HA2 -0.233 3.759 3.960 0.053 0.000 0.213 387 G HA3 -0.233 3.759 3.960 0.053 0.000 0.213 387 G C 0.445 175.309 174.900 -0.059 0.000 0.991 387 G CA 0.230 45.292 45.100 -0.063 0.000 0.653 387 G HN 0.373 nan 8.290 nan 0.000 0.518 388 E N -0.121 120.039 120.200 -0.067 0.000 2.447 388 E HA 0.528 4.910 4.350 0.053 0.000 0.195 388 E C 1.175 177.738 176.600 -0.061 0.000 1.028 388 E CA 0.710 57.076 56.400 -0.057 0.000 0.876 388 E CB 0.536 30.201 29.700 -0.059 0.000 0.885 388 E HN 0.786 nan 8.360 nan 0.000 0.500 389 A N 0.271 123.041 122.820 -0.083 0.000 2.469 389 A HA 0.330 4.682 4.320 0.053 0.000 0.299 389 A C -0.378 177.144 177.584 -0.104 0.000 1.098 389 A CA -0.723 51.260 52.037 -0.091 0.000 0.737 389 A CB 1.342 20.267 19.000 -0.125 0.000 1.312 389 A HN -0.106 nan 8.150 nan 0.000 0.414 390 D N 0.105 120.448 120.400 -0.095 0.000 2.259 390 D HA 0.358 5.030 4.640 0.053 0.000 0.216 390 D C 0.707 176.894 176.300 -0.187 0.000 0.961 390 D CA 1.738 55.684 54.000 -0.090 0.000 0.878 390 D CB 0.527 41.331 40.800 0.005 0.000 1.009 390 D HN 0.768 nan 8.370 nan 0.000 0.490 391 A N 0.405 123.004 122.820 -0.368 0.000 2.606 391 A HA 0.684 5.036 4.320 0.053 0.000 0.293 391 A C -1.491 175.451 177.584 -1.070 0.000 1.082 391 A CA -0.751 50.927 52.037 -0.598 0.000 0.685 391 A CB 1.459 20.144 19.000 -0.525 0.000 1.284 391 A HN 0.159 nan 8.150 nan 0.000 0.408 392 L N -0.916 119.795 121.223 -0.853 0.000 2.469 392 L HA 0.770 5.142 4.340 0.053 0.000 0.256 392 L C -1.051 175.651 176.870 -0.280 0.000 1.006 392 L CA -0.965 53.431 54.840 -0.741 0.000 0.832 392 L CB 2.004 43.805 42.059 -0.430 0.000 1.421 392 L HN 0.579 nan 8.230 nan 0.000 0.410 393 N N 1.385 120.064 118.700 -0.036 0.000 2.499 393 N HA 0.740 5.512 4.740 0.053 0.000 0.281 393 N C -1.353 174.186 175.510 0.049 0.000 1.098 393 N CA -0.070 53.033 53.050 0.088 0.000 0.979 393 N CB 1.017 39.516 38.487 0.021 0.000 1.121 393 N HN 0.708 nan 8.380 nan 0.000 0.466 394 L N 0.931 122.195 121.223 0.068 0.000 2.376 394 L HA 0.415 4.787 4.340 0.053 0.000 0.258 394 L C -0.355 176.455 176.870 -0.101 0.000 1.013 394 L CA -1.127 53.738 54.840 0.042 0.000 0.822 394 L CB 2.010 44.127 42.059 0.096 0.000 1.388 394 L HN 0.518 nan 8.230 nan 0.000 0.413 395 D N -0.050 120.178 120.400 -0.286 0.000 2.329 395 D HA 0.272 4.943 4.640 0.053 0.000 0.246 395 D C 1.236 177.565 176.300 0.047 0.000 1.111 395 D CA 0.287 53.973 54.000 -0.524 0.000 0.941 395 D CB 1.900 42.401 40.800 -0.497 0.000 1.169 395 D HN 0.580 nan 8.370 nan 0.000 0.441 396 G N 1.660 110.600 108.800 0.234 0.000 2.503 396 G HA2 -0.267 3.725 3.960 0.053 0.000 0.221 396 G HA3 -0.267 3.725 3.960 0.053 0.000 0.221 396 G C 1.330 176.476 174.900 0.410 0.000 1.131 396 G CA 0.881 46.203 45.100 0.371 0.000 0.756 396 G HN 0.617 nan 8.290 nan 0.000 0.572 397 G N -0.353 108.601 108.800 0.257 0.000 2.402 397 G HA2 -0.123 3.869 3.960 0.053 0.000 0.216 397 G HA3 -0.123 3.869 3.960 0.053 0.000 0.216 397 G C 1.571 176.576 174.900 0.177 0.000 1.162 397 G CA 0.839 46.043 45.100 0.174 0.000 0.777 397 G HN 0.430 nan 8.290 nan 0.000 0.539 398 Y N 0.471 120.865 120.300 0.157 0.000 2.457 398 Y HA 0.226 4.809 4.550 0.056 0.000 0.292 398 Y C 2.563 178.532 175.900 0.116 0.000 1.125 398 Y CA -0.441 57.727 58.100 0.115 0.000 1.254 398 Y CB -0.226 38.263 38.460 0.048 0.000 1.012 398 Y HN 0.149 nan 8.280 nan 0.000 0.555 399 I N -1.425 119.324 120.570 0.298 0.000 2.315 399 I HA -0.337 3.865 4.170 0.053 0.000 0.248 399 I C 2.223 178.451 176.117 0.185 0.000 1.117 399 I CA 1.331 62.763 61.300 0.219 0.000 1.404 399 I CB -0.402 37.767 38.000 0.281 0.000 1.071 399 I HN 0.177 nan 8.210 nan 0.000 0.419 400 Y N 1.712 122.104 120.300 0.154 0.000 2.181 400 Y HA -0.302 4.281 4.550 0.055 0.000 0.288 400 Y C 2.648 178.522 175.900 -0.043 0.000 1.146 400 Y CA 2.230 60.381 58.100 0.085 0.000 1.164 400 Y CB -0.380 38.129 38.460 0.082 0.000 0.982 400 Y HN 0.046 nan 8.280 nan 0.000 0.515 401 T N 0.560 115.219 114.554 0.175 0.000 2.668 401 T HA -0.193 4.189 4.350 0.053 0.000 0.262 401 T C 2.140 176.818 174.700 -0.037 0.000 1.045 401 T CA 1.586 63.745 62.100 0.098 0.000 1.152 401 T CB -0.908 68.112 68.868 0.253 0.000 0.864 401 T HN 0.494 nan 8.240 nan 0.000 0.419 402 A N 1.313 124.119 122.820 -0.023 0.000 1.958 402 A HA -0.045 4.307 4.320 0.053 0.000 0.221 402 A C 2.546 179.981 177.584 -0.249 0.000 1.178 402 A CA 2.118 54.096 52.037 -0.097 0.000 0.642 402 A CB -1.341 17.618 19.000 -0.068 0.000 0.816 402 A HN 0.547 nan 8.150 nan 0.000 0.453 403 G N -1.105 107.380 108.800 -0.526 0.000 2.511 403 G HA2 -0.086 3.906 3.960 0.053 0.000 0.217 403 G HA3 -0.086 3.906 3.960 0.053 0.000 0.217 403 G C 1.560 175.909 174.900 -0.918 0.000 1.133 403 G CA 0.740 45.219 45.100 -1.035 0.000 0.792 403 G HN 0.569 nan 8.290 nan 0.000 0.539 404 K N -0.268 119.724 120.400 -0.681 0.000 2.296 404 K HA 0.027 4.379 4.320 0.053 0.000 0.200 404 K C 1.575 178.058 176.600 -0.195 0.000 1.048 404 K CA 0.412 56.476 56.287 -0.372 0.000 0.966 404 K CB -0.007 32.292 32.500 -0.335 0.000 0.754 404 K HN 0.270 nan 8.250 nan 0.000 0.466 405 c N 1.039 119.538 118.600 -0.167 0.000 2.578 405 c HA 0.193 4.795 4.570 0.053 0.000 0.285 405 c C 1.389 175.433 174.090 -0.076 0.000 1.297 405 c CA 0.136 56.426 56.329 -0.065 0.000 1.690 405 c CB -1.220 41.299 42.510 0.016 0.000 1.773 405 c HN 0.749 nan 8.230 nan 0.000 0.594 406 G N 0.748 109.485 108.800 -0.105 0.000 2.143 406 G HA2 -0.218 3.773 3.960 0.053 0.000 0.248 406 G HA3 -0.218 3.773 3.960 0.053 0.000 0.248 406 G C 0.025 174.889 174.900 -0.061 0.000 0.991 406 G CA -0.041 45.023 45.100 -0.061 0.000 0.689 406 G HN 0.533 nan 8.290 nan 0.000 0.522 407 L N -0.259 120.905 121.223 -0.099 0.000 2.431 407 L HA 0.803 5.174 4.340 0.053 0.000 0.260 407 L C 0.885 177.733 176.870 -0.036 0.000 1.098 407 L CA -0.862 53.932 54.840 -0.076 0.000 0.800 407 L CB 1.547 43.547 42.059 -0.099 0.000 1.210 407 L HN 0.386 nan 8.230 nan 0.000 0.465 408 V N -1.309 118.595 119.914 -0.016 0.000 2.971 408 V HA 0.602 4.753 4.120 0.053 0.000 0.309 408 V C -2.726 173.367 176.094 -0.002 0.000 1.130 408 V CA -1.998 60.317 62.300 0.026 0.000 0.964 408 V CB 1.849 33.696 31.823 0.039 0.000 1.029 408 V HN 0.558 nan 8.190 nan 0.000 0.427 409 P HA 0.369 nan 4.420 nan 0.000 0.275 409 P C -0.028 177.243 177.300 -0.049 0.000 1.228 409 P CA -0.039 63.000 63.100 -0.101 0.000 0.786 409 P CB 2.296 33.826 31.700 -0.284 0.000 0.927 410 V N 2.503 122.401 119.914 -0.026 0.000 3.054 410 V HA 0.223 4.375 4.120 0.053 0.000 0.227 410 V C 0.839 176.963 176.094 0.051 0.000 1.252 410 V CA 0.594 62.913 62.300 0.030 0.000 1.279 410 V CB -0.095 31.766 31.823 0.063 0.000 1.118 410 V HN 0.374 nan 8.190 nan 0.000 0.504 411 L N 0.140 121.408 121.223 0.076 0.000 2.388 411 L HA 0.861 5.233 4.340 0.053 0.000 0.264 411 L C -0.707 176.224 176.870 0.101 0.000 0.998 411 L CA -0.609 54.296 54.840 0.108 0.000 0.817 411 L CB 2.079 44.239 42.059 0.168 0.000 1.338 411 L HN 0.229 nan 8.230 nan 0.000 0.414 412 A N 1.611 124.500 122.820 0.116 0.000 2.337 412 A HA 0.569 4.921 4.320 0.053 0.000 0.329 412 A C -0.543 177.126 177.584 0.142 0.000 1.146 412 A CA -0.589 51.545 52.037 0.163 0.000 0.800 412 A CB 0.721 19.877 19.000 0.260 0.000 1.220 412 A HN 0.747 nan 8.150 nan 0.000 0.472 413 E N 1.336 121.634 120.200 0.163 0.000 2.414 413 E HA 0.051 4.433 4.350 0.053 0.000 0.263 413 E C -0.499 176.114 176.600 0.021 0.000 1.000 413 E CA 0.343 56.773 56.400 0.049 0.000 0.914 413 E CB 0.519 30.261 29.700 0.070 0.000 0.948 413 E HN 0.635 nan 8.360 nan 0.000 0.444 414 N N 1.528 120.193 118.700 -0.059 0.000 2.269 414 N HA 0.265 5.037 4.740 0.053 0.000 0.304 414 N C -0.874 174.582 175.510 -0.089 0.000 1.072 414 N CA -0.756 52.268 53.050 -0.044 0.000 0.802 414 N CB 1.286 39.752 38.487 -0.035 0.000 1.348 414 N HN 0.370 nan 8.380 nan 0.000 0.484 415 R N 0.569 121.027 120.500 -0.069 0.000 2.782 415 R HA 0.368 4.740 4.340 0.053 0.000 0.258 415 R C -0.582 175.676 176.300 -0.068 0.000 1.055 415 R CA -1.031 55.016 56.100 -0.088 0.000 1.065 415 R CB 0.821 31.061 30.300 -0.100 0.000 1.172 415 R HN 0.345 nan 8.270 nan 0.000 0.510 416 K N 1.288 121.646 120.400 -0.071 0.000 2.402 416 K HA 0.045 4.397 4.320 0.053 0.000 0.279 416 K C -0.350 176.215 176.600 -0.059 0.000 1.082 416 K CA -0.053 56.200 56.287 -0.058 0.000 1.080 416 K CB 0.172 32.636 32.500 -0.059 0.000 0.899 416 K HN 0.726 nan 8.250 nan 0.000 0.469 417 S N 2.107 117.785 115.700 -0.038 0.000 2.669 417 S HA 0.206 4.708 4.470 0.053 0.000 0.270 417 S C 0.794 175.371 174.600 -0.038 0.000 1.225 417 S CA -0.658 57.522 58.200 -0.034 0.000 0.991 417 S CB 1.631 64.833 63.200 0.004 0.000 0.987 417 S HN 0.578 nan 8.310 nan 0.000 0.552 418 S N 0.689 116.361 115.700 -0.048 0.000 2.310 418 S HA 0.148 4.650 4.470 0.053 0.000 0.205 418 S C 0.886 175.466 174.600 -0.033 0.000 1.020 418 S CA 0.065 58.236 58.200 -0.048 0.000 0.939 418 S CB -0.554 62.608 63.200 -0.064 0.000 0.919 418 S HN 0.813 nan 8.310 nan 0.000 0.501 419 K N 1.447 121.817 120.400 -0.050 0.000 2.380 419 K HA -0.059 4.293 4.320 0.053 0.000 0.267 419 K C -0.782 175.821 176.600 0.005 0.000 0.990 419 K CA 0.575 56.819 56.287 -0.072 0.000 0.946 419 K CB -0.193 32.218 32.500 -0.148 0.000 0.937 419 K HN 0.628 nan 8.250 nan 0.000 0.491 420 H N -0.062 118.993 119.070 -0.025 0.000 3.045 420 H HA -0.109 4.479 4.556 0.053 0.000 0.273 420 H C 0.451 175.768 175.328 -0.019 0.000 1.289 420 H CA 0.597 56.633 56.048 -0.020 0.000 1.134 420 H CB -1.282 28.467 29.762 -0.021 0.000 1.290 420 H HN 0.727 nan 8.280 nan 0.000 0.387 421 S N -1.683 114.072 115.700 0.093 0.000 2.503 421 S HA -0.071 4.431 4.470 0.053 0.000 0.217 421 S C 2.056 176.674 174.600 0.030 0.000 0.999 421 S CA 0.482 58.708 58.200 0.043 0.000 0.914 421 S CB 0.426 63.636 63.200 0.017 0.000 0.782 421 S HN 0.493 nan 8.310 nan 0.000 0.520 422 S N 1.173 116.896 115.700 0.039 0.000 2.478 422 S HA 0.260 4.761 4.470 0.053 0.000 0.222 422 S C 0.538 175.146 174.600 0.014 0.000 1.008 422 S CA -0.383 57.831 58.200 0.024 0.000 0.928 422 S CB -0.669 62.547 63.200 0.027 0.000 0.781 422 S HN 0.394 nan 8.310 nan 0.000 0.518 423 L N 2.259 123.489 121.223 0.011 0.000 2.417 423 L HA 0.376 4.747 4.340 0.053 0.000 0.268 423 L C 0.299 177.159 176.870 -0.016 0.000 1.158 423 L CA -0.390 54.440 54.840 -0.017 0.000 0.819 423 L CB 0.310 42.330 42.059 -0.064 0.000 1.112 423 L HN 0.123 nan 8.230 nan 0.000 0.458 424 D N -0.034 120.356 120.400 -0.016 0.000 2.362 424 D HA -0.010 4.662 4.640 0.053 0.000 0.242 424 D C 0.821 177.110 176.300 -0.018 0.000 1.132 424 D CA 0.019 54.012 54.000 -0.011 0.000 0.907 424 D CB 1.132 41.929 40.800 -0.005 0.000 1.195 424 D HN 0.604 nan 8.370 nan 0.000 0.429 425 c N 2.079 120.672 118.600 -0.012 0.000 2.403 425 c HA -0.155 4.447 4.570 0.053 0.000 0.277 425 c C 2.375 176.459 174.090 -0.010 0.000 1.248 425 c CA 0.799 57.119 56.329 -0.015 0.000 1.762 425 c CB -0.804 41.699 42.510 -0.011 0.000 2.014 425 c HN 0.565 nan 8.230 nan 0.000 0.486 426 V N 0.495 120.410 119.914 0.001 0.000 2.809 426 V HA -0.088 4.064 4.120 0.053 0.000 0.256 426 V C 1.917 178.017 176.094 0.009 0.000 1.080 426 V CA 1.735 64.043 62.300 0.014 0.000 1.102 426 V CB -0.512 31.327 31.823 0.027 0.000 0.705 426 V HN 0.605 nan 8.190 nan 0.000 0.475 427 L N -1.225 119.993 121.223 -0.009 0.000 2.731 427 L HA 0.277 4.649 4.340 0.053 0.000 0.240 427 L C 1.262 178.099 176.870 -0.056 0.000 1.120 427 L CA -0.039 54.789 54.840 -0.020 0.000 0.913 427 L CB 0.173 42.220 42.059 -0.020 0.000 1.213 427 L HN 0.110 nan 8.230 nan 0.000 0.515 428 R N 2.421 122.879 120.500 -0.071 0.000 2.438 428 R HA 0.252 4.624 4.340 0.053 0.000 0.287 428 R C -2.315 173.914 176.300 -0.119 0.000 1.077 428 R CA -1.532 54.484 56.100 -0.140 0.000 1.034 428 R CB 0.786 31.028 30.300 -0.097 0.000 0.993 428 R HN -0.164 nan 8.270 nan 0.000 0.459 429 P HA 0.003 nan 4.420 nan 0.000 0.270 429 P C -0.730 176.562 177.300 -0.014 0.000 1.223 429 P CA -0.060 62.996 63.100 -0.072 0.000 0.785 429 P CB 0.508 32.169 31.700 -0.066 0.000 0.923 430 T N -2.477 112.089 114.554 0.020 0.000 2.845 430 T HA 0.282 4.664 4.350 0.053 0.000 0.288 430 T C 0.679 175.387 174.700 0.012 0.000 0.980 430 T CA -0.478 61.641 62.100 0.032 0.000 1.071 430 T CB 0.871 69.785 68.868 0.076 0.000 0.941 430 T HN 0.323 nan 8.240 nan 0.000 0.487 431 E N 1.517 121.721 120.200 0.007 0.000 2.400 431 E HA 0.376 4.758 4.350 0.053 0.000 0.195 431 E C 0.980 177.547 176.600 -0.055 0.000 1.012 431 E CA 0.097 56.487 56.400 -0.016 0.000 0.875 431 E CB 0.116 29.809 29.700 -0.012 0.000 0.859 431 E HN 1.148 nan 8.360 nan 0.000 0.498 432 G N 1.043 109.817 108.800 -0.044 0.000 2.721 432 G HA2 -0.220 3.772 3.960 0.053 0.000 0.686 432 G HA3 -0.220 3.772 3.960 0.053 0.000 0.686 432 G C -0.705 174.153 174.900 -0.070 0.000 1.236 432 G CA -0.389 44.641 45.100 -0.116 0.000 0.786 432 G HN 0.206 nan 8.290 nan 0.000 0.616 433 Y N -0.664 119.562 120.300 -0.123 0.000 2.519 433 Y HA 0.848 5.427 4.550 0.048 0.000 0.324 433 Y C 0.422 176.225 175.900 -0.161 0.000 1.214 433 Y CA -1.928 56.084 58.100 -0.147 0.000 1.260 433 Y CB 1.101 39.464 38.460 -0.162 0.000 1.311 433 Y HN 0.567 nan 8.280 nan 0.000 0.505 434 L N 2.612 123.866 121.223 0.052 0.000 2.289 434 L HA 0.718 5.090 4.340 0.053 0.000 0.285 434 L C 0.017 176.942 176.870 0.091 0.000 1.049 434 L CA -1.274 53.530 54.840 -0.061 0.000 0.804 434 L CB 1.398 43.389 42.059 -0.113 0.000 1.195 434 L HN 0.890 nan 8.230 nan 0.000 0.428 435 A N 3.811 126.666 122.820 0.058 0.000 2.320 435 A HA 0.656 5.008 4.320 0.053 0.000 0.287 435 A C -0.104 177.591 177.584 0.184 0.000 1.181 435 A CA -0.422 51.715 52.037 0.166 0.000 0.831 435 A CB 0.600 19.668 19.000 0.114 0.000 1.102 435 A HN 0.594 nan 8.150 nan 0.000 0.513 436 V N -0.952 119.093 119.914 0.220 0.000 3.126 436 V HA 0.967 5.119 4.120 0.053 0.000 0.314 436 V C -0.008 176.249 176.094 0.272 0.000 1.138 436 V CA -0.594 61.837 62.300 0.218 0.000 1.034 436 V CB 1.568 33.492 31.823 0.169 0.000 1.075 436 V HN 1.589 nan 8.190 nan 0.000 0.442 437 A N 1.596 124.567 122.820 0.251 0.000 2.311 437 A HA 0.847 5.199 4.320 0.053 0.000 0.306 437 A C -0.685 176.940 177.584 0.068 0.000 1.189 437 A CA -0.594 51.537 52.037 0.157 0.000 0.791 437 A CB 1.166 20.389 19.000 0.371 0.000 1.172 437 A HN 1.300 nan 8.150 nan 0.000 0.481 438 V N 2.921 122.827 119.914 -0.013 0.000 2.581 438 V HA 0.729 4.881 4.120 0.053 0.000 0.303 438 V C 0.226 176.338 176.094 0.029 0.000 1.041 438 V CA -0.520 61.822 62.300 0.070 0.000 0.907 438 V CB 1.284 33.188 31.823 0.135 0.000 0.994 438 V HN 1.132 nan 8.190 nan 0.000 0.442 439 V N 1.041 121.021 119.914 0.110 0.000 3.040 439 V HA 0.779 4.930 4.120 0.053 0.000 0.312 439 V C -0.597 175.572 176.094 0.126 0.000 1.115 439 V CA -1.324 61.016 62.300 0.066 0.000 0.998 439 V CB 2.057 33.897 31.823 0.029 0.000 1.042 439 V HN 0.667 nan 8.190 nan 0.000 0.433 440 K N 1.752 122.163 120.400 0.018 0.000 2.298 440 K HA 0.306 4.658 4.320 0.053 0.000 0.280 440 K C 1.065 177.608 176.600 -0.096 0.000 1.032 440 K CA 0.478 56.701 56.287 -0.106 0.000 0.958 440 K CB 1.160 33.579 32.500 -0.135 0.000 0.978 440 K HN 0.901 nan 8.250 nan 0.000 0.472 441 K N 2.951 123.261 120.400 -0.151 0.000 2.057 441 K HA -0.165 4.187 4.320 0.053 0.000 0.207 441 K C 1.402 177.953 176.600 -0.081 0.000 1.049 441 K CA 1.681 57.912 56.287 -0.093 0.000 0.931 441 K CB -0.119 32.314 32.500 -0.111 0.000 0.714 441 K HN 0.619 nan 8.250 nan 0.000 0.440 442 A N 1.375 124.130 122.820 -0.108 0.000 2.131 442 A HA -0.148 4.204 4.320 0.053 0.000 0.220 442 A C 1.286 178.834 177.584 -0.059 0.000 1.158 442 A CA 1.163 53.152 52.037 -0.080 0.000 0.665 442 A CB -0.527 18.419 19.000 -0.090 0.000 0.795 442 A HN 0.398 nan 8.150 nan 0.000 0.460 443 N N 1.628 120.294 118.700 -0.057 0.000 3.303 443 N HA 0.056 4.828 4.740 0.053 0.000 0.304 443 N C -0.609 174.887 175.510 -0.023 0.000 1.302 443 N CA 0.011 53.037 53.050 -0.040 0.000 1.213 443 N CB -0.202 38.260 38.487 -0.041 0.000 1.481 443 N HN 0.593 nan 8.380 nan 0.000 0.546 444 E N -0.933 119.254 120.200 -0.021 0.000 2.438 444 E HA 0.180 4.561 4.350 0.053 0.000 0.261 444 E C 1.124 177.722 176.600 -0.003 0.000 1.103 444 E CA 0.365 56.759 56.400 -0.010 0.000 0.959 444 E CB 0.444 30.137 29.700 -0.012 0.000 0.958 444 E HN 0.383 nan 8.360 nan 0.000 0.447 445 G N 0.669 109.473 108.800 0.007 0.000 2.284 445 G HA2 -0.303 3.689 3.960 0.053 0.000 0.261 445 G HA3 -0.303 3.689 3.960 0.053 0.000 0.261 445 G C 0.020 174.930 174.900 0.016 0.000 0.997 445 G CA 0.365 45.472 45.100 0.011 0.000 0.621 445 G HN 0.385 nan 8.290 nan 0.000 0.534 446 L N 2.863 124.096 121.223 0.016 0.000 2.361 446 L HA 0.684 5.055 4.340 0.053 0.000 0.278 446 L C 0.896 177.799 176.870 0.055 0.000 1.113 446 L CA 0.698 55.552 54.840 0.024 0.000 0.849 446 L CB 0.572 42.639 42.059 0.013 0.000 1.155 446 L HN 0.649 nan 8.230 nan 0.000 0.452 447 T N 1.193 115.791 114.554 0.072 0.000 2.742 447 T HA 0.191 4.573 4.350 0.053 0.000 0.282 447 T C 0.738 175.548 174.700 0.184 0.000 1.025 447 T CA -0.551 61.629 62.100 0.134 0.000 1.020 447 T CB 0.332 69.278 68.868 0.129 0.000 1.317 447 T HN 0.670 nan 8.240 nan 0.000 0.538 448 W N 1.266 122.627 121.300 0.100 0.000 2.350 448 W HA -0.129 4.552 4.660 0.034 0.000 0.289 448 W C 1.020 177.619 176.519 0.133 0.000 1.215 448 W CA 1.528 58.954 57.345 0.135 0.000 1.236 448 W CB -0.429 29.100 29.460 0.115 0.000 1.130 448 W HN 0.661 nan 8.180 nan 0.000 0.541 449 N N 0.324 119.131 118.700 0.178 0.000 2.550 449 N HA -0.116 4.656 4.740 0.053 0.000 0.186 449 N C 1.003 176.512 175.510 -0.001 0.000 1.110 449 N CA 1.485 54.585 53.050 0.083 0.000 0.912 449 N CB -0.165 38.396 38.487 0.123 0.000 0.968 449 N HN 0.121 nan 8.380 nan 0.000 0.448 450 S N -0.860 114.825 115.700 -0.025 0.000 2.835 450 S HA 0.310 4.812 4.470 0.053 0.000 0.248 450 S C 0.931 175.486 174.600 -0.075 0.000 1.070 450 S CA -0.547 57.624 58.200 -0.050 0.000 1.090 450 S CB -0.446 62.744 63.200 -0.018 0.000 0.978 450 S HN 0.053 nan 8.310 nan 0.000 0.510 451 L N 0.636 121.793 121.223 -0.110 0.000 2.395 451 L HA 0.249 4.621 4.340 0.053 0.000 0.218 451 L C 1.344 178.085 176.870 -0.216 0.000 1.130 451 L CA 0.456 55.277 54.840 -0.032 0.000 0.826 451 L CB -0.098 41.987 42.059 0.044 0.000 0.941 451 L HN 0.371 nan 8.230 nan 0.000 0.451 452 K N 0.897 120.981 120.400 -0.527 0.000 2.447 452 K HA -0.077 4.274 4.320 0.053 0.000 0.281 452 K C 0.022 176.349 176.600 -0.454 0.000 1.031 452 K CA 0.337 56.049 56.287 -0.958 0.000 1.019 452 K CB 0.372 32.316 32.500 -0.926 0.000 0.918 452 K HN 0.061 nan 8.250 nan 0.000 0.476 453 D N 1.100 121.271 120.400 -0.382 0.000 2.946 453 D HA -0.169 4.503 4.640 0.053 0.000 0.202 453 D C -0.391 175.903 176.300 -0.009 0.000 1.068 453 D CA 1.152 55.074 54.000 -0.131 0.000 1.011 453 D CB -0.492 40.234 40.800 -0.124 0.000 1.105 453 D HN 0.556 nan 8.370 nan 0.000 0.425 454 K N 0.637 121.069 120.400 0.053 0.000 2.273 454 K HA 0.390 4.742 4.320 0.053 0.000 0.240 454 K C 0.786 177.475 176.600 0.148 0.000 1.056 454 K CA -0.158 56.185 56.287 0.093 0.000 0.910 454 K CB 0.818 33.370 32.500 0.087 0.000 1.196 454 K HN 0.015 nan 8.250 nan 0.000 0.509 455 K N 1.083 121.488 120.400 0.008 0.000 2.274 455 K HA 0.230 4.582 4.320 0.053 0.000 0.262 455 K C -0.529 175.921 176.600 -0.250 0.000 0.961 455 K CA -0.410 55.838 56.287 -0.065 0.000 0.833 455 K CB 1.589 34.053 32.500 -0.061 0.000 1.102 455 K HN 0.663 nan 8.250 nan 0.000 0.436 456 S N 0.651 116.129 115.700 -0.369 0.000 2.503 456 S HA 0.469 4.970 4.470 0.053 0.000 0.301 456 S C -0.399 173.994 174.600 -0.345 0.000 1.087 456 S CA -0.855 56.981 58.200 -0.606 0.000 1.042 456 S CB 1.018 63.446 63.200 -1.287 0.000 1.043 456 S HN 0.572 nan 8.310 nan 0.000 0.489 457 c N 4.256 122.603 118.600 -0.421 0.000 2.281 457 c HA 0.602 5.204 4.570 0.053 0.000 0.323 457 c C 0.052 174.010 174.090 -0.220 0.000 1.270 457 c CA -0.553 55.629 56.329 -0.246 0.000 1.559 457 c CB -1.116 41.234 42.510 -0.267 0.000 2.239 457 c HN 0.866 nan 8.230 nan 0.000 0.488 458 H N 1.230 120.385 119.070 0.142 0.000 2.621 458 H HA 0.279 4.869 4.556 0.056 0.000 0.360 458 H C 1.026 176.437 175.328 0.138 0.000 1.163 458 H CA -0.044 56.149 56.048 0.241 0.000 1.194 458 H CB 1.917 31.902 29.762 0.372 0.000 1.649 458 H HN 0.669 nan 8.280 nan 0.000 0.532 459 T N -0.105 114.573 114.554 0.206 0.000 2.701 459 T HA 0.213 4.594 4.350 0.053 0.000 0.263 459 T C 0.779 175.428 174.700 -0.085 0.000 1.040 459 T CA 0.688 62.763 62.100 -0.042 0.000 1.147 459 T CB 0.198 68.946 68.868 -0.200 0.000 0.865 459 T HN 0.728 nan 8.240 nan 0.000 0.426 460 A N -0.112 122.733 122.820 0.042 0.000 2.594 460 A HA 0.530 4.881 4.320 0.053 0.000 0.301 460 A C -0.584 176.996 177.584 -0.006 0.000 1.022 460 A CA -0.826 51.251 52.037 0.066 0.000 0.738 460 A CB 0.602 19.676 19.000 0.124 0.000 1.263 460 A HN 0.423 nan 8.150 nan 0.000 0.409 461 V N 2.892 122.676 119.914 -0.217 0.000 2.832 461 V HA 0.039 4.191 4.120 0.053 0.000 0.299 461 V C 1.004 176.879 176.094 -0.365 0.000 1.201 461 V CA 2.169 64.050 62.300 -0.698 0.000 1.325 461 V CB -0.130 31.245 31.823 -0.746 0.000 0.871 461 V HN 1.140 nan 8.190 nan 0.000 0.509 462 D N 1.324 121.481 120.400 -0.404 0.000 2.946 462 D HA -0.155 4.517 4.640 0.053 0.000 0.202 462 D C 0.587 176.753 176.300 -0.222 0.000 1.068 462 D CA 1.338 55.248 54.000 -0.150 0.000 1.011 462 D CB -0.484 40.287 40.800 -0.048 0.000 1.105 462 D HN 0.744 nan 8.370 nan 0.000 0.425 463 R N -0.181 120.219 120.500 -0.168 0.000 2.549 463 R HA 0.465 4.837 4.340 0.053 0.000 0.267 463 R C 1.629 177.977 176.300 0.079 0.000 1.045 463 R CA -0.122 55.863 56.100 -0.193 0.000 1.115 463 R CB 0.688 30.856 30.300 -0.220 0.000 1.121 463 R HN -0.106 nan 8.270 nan 0.000 0.543 464 T N 0.937 115.578 114.554 0.144 0.000 2.588 464 T HA -0.193 4.189 4.350 0.053 0.000 0.261 464 T C 1.661 176.473 174.700 0.187 0.000 1.069 464 T CA 1.923 64.140 62.100 0.194 0.000 1.172 464 T CB -0.199 68.716 68.868 0.078 0.000 0.863 464 T HN 0.730 nan 8.240 nan 0.000 0.408 465 A N 0.715 123.702 122.820 0.277 0.000 2.072 465 A HA 0.348 4.700 4.320 0.053 0.000 0.216 465 A C 2.446 180.206 177.584 0.293 0.000 1.156 465 A CA 1.341 53.553 52.037 0.291 0.000 0.701 465 A CB -0.818 18.434 19.000 0.420 0.000 0.816 465 A HN 0.521 nan 8.150 nan 0.000 0.458 466 G N -2.453 106.509 108.800 0.270 0.000 2.494 466 G HA2 -0.007 3.985 3.960 0.053 0.000 0.216 466 G HA3 -0.007 3.985 3.960 0.053 0.000 0.216 466 G C 1.211 176.359 174.900 0.413 0.000 1.140 466 G CA 0.932 46.231 45.100 0.331 0.000 0.801 466 G HN 0.588 nan 8.290 nan 0.000 0.536 467 W N -0.205 121.132 121.300 0.062 0.000 5.014 467 W HA 0.095 4.790 4.660 0.058 0.000 0.183 467 W C 1.468 177.924 176.519 -0.106 0.000 1.511 467 W CA 0.177 57.493 57.345 -0.048 0.000 2.181 467 W CB -0.368 29.024 29.460 -0.114 0.000 0.906 467 W HN 0.035 nan 8.180 nan 0.000 0.985 468 N N 1.719 120.501 118.700 0.137 0.000 2.061 468 N HA -0.196 4.576 4.740 0.053 0.000 0.193 468 N C 1.522 177.001 175.510 -0.053 0.000 1.030 468 N CA 2.351 55.419 53.050 0.030 0.000 0.856 468 N CB -0.695 37.882 38.487 0.149 0.000 1.023 468 N HN 0.099 nan 8.380 nan 0.000 0.424 469 I N 1.455 122.035 120.570 0.016 0.000 2.163 469 I HA -0.122 4.080 4.170 0.053 0.000 0.240 469 I C -0.624 175.429 176.117 -0.106 0.000 1.081 469 I CA 1.186 62.481 61.300 -0.007 0.000 1.353 469 I CB -2.414 35.599 38.000 0.022 0.000 1.054 469 I HN 0.099 nan 8.210 nan 0.000 0.407 470 P HA -0.115 nan 4.420 nan 0.000 0.216 470 P C 1.915 178.993 177.300 -0.369 0.000 1.153 470 P CA 1.426 64.331 63.100 -0.325 0.000 0.844 470 P CB -0.087 31.017 31.700 -0.993 0.000 0.787 471 M N -0.459 118.788 119.600 -0.587 0.000 2.175 471 M HA 0.025 4.537 4.480 0.053 0.000 0.264 471 M C 2.404 178.441 176.300 -0.438 0.000 1.063 471 M CA 1.585 56.459 55.300 -0.711 0.000 1.119 471 M CB -2.336 29.432 32.600 -1.387 0.000 1.377 471 M HN -0.016 nan 8.290 nan 0.000 0.415 472 G N 0.624 109.228 108.800 -0.327 0.000 2.476 472 G HA2 -0.193 3.799 3.960 0.053 0.000 0.218 472 G HA3 -0.193 3.799 3.960 0.053 0.000 0.218 472 G C 1.681 176.507 174.900 -0.122 0.000 1.164 472 G CA 0.721 45.712 45.100 -0.183 0.000 0.768 472 G HN 0.429 nan 8.290 nan 0.000 0.560 473 L N -0.030 121.142 121.223 -0.086 0.000 2.093 473 L HA 0.053 4.425 4.340 0.053 0.000 0.208 473 L C 2.846 179.716 176.870 0.001 0.000 1.085 473 L CA 0.490 55.329 54.840 -0.000 0.000 0.755 473 L CB -0.335 41.766 42.059 0.069 0.000 0.904 473 L HN 0.188 nan 8.230 nan 0.000 0.435 474 I N -0.871 119.626 120.570 -0.122 0.000 2.226 474 I HA -0.249 3.953 4.170 0.053 0.000 0.245 474 I C 2.458 178.383 176.117 -0.321 0.000 1.100 474 I CA 0.952 62.018 61.300 -0.391 0.000 1.374 474 I CB -0.260 37.242 38.000 -0.831 0.000 1.057 474 I HN 0.003 nan 8.210 nan 0.000 0.413 475 V N 1.247 121.037 119.914 -0.208 0.000 2.255 475 V HA -0.300 3.852 4.120 0.053 0.000 0.247 475 V C 2.191 178.246 176.094 -0.065 0.000 1.051 475 V CA 2.058 64.301 62.300 -0.095 0.000 1.018 475 V CB -0.892 30.925 31.823 -0.010 0.000 0.641 475 V HN 0.441 nan 8.190 nan 0.000 0.445 476 N N 0.313 118.982 118.700 -0.053 0.000 2.006 476 N HA -0.218 4.554 4.740 0.053 0.000 0.196 476 N C 1.916 177.418 175.510 -0.015 0.000 1.057 476 N CA 1.768 54.803 53.050 -0.025 0.000 0.853 476 N CB -0.649 37.827 38.487 -0.018 0.000 1.051 476 N HN 0.551 nan 8.380 nan 0.000 0.423 477 Q N -0.496 119.303 119.800 -0.002 0.000 2.217 477 Q HA -0.103 4.269 4.340 0.053 0.000 0.209 477 Q C 1.349 177.353 176.000 0.006 0.000 0.988 477 Q CA 1.549 57.368 55.803 0.027 0.000 0.878 477 Q CB -0.206 28.585 28.738 0.088 0.000 0.909 477 Q HN 0.326 nan 8.270 nan 0.000 0.424 478 T N -1.129 113.400 114.554 -0.043 0.000 3.081 478 T HA 0.135 4.517 4.350 0.053 0.000 0.250 478 T C 0.644 175.339 174.700 -0.009 0.000 1.100 478 T CA 0.584 62.667 62.100 -0.027 0.000 1.038 478 T CB 0.028 68.832 68.868 -0.106 0.000 0.962 478 T HN 0.589 nan 8.240 nan 0.000 0.516 479 G N 1.796 110.588 108.800 -0.013 0.000 2.393 479 G HA2 -0.181 3.811 3.960 0.053 0.000 0.299 479 G HA3 -0.181 3.811 3.960 0.053 0.000 0.299 479 G C 0.030 174.926 174.900 -0.007 0.000 0.990 479 G CA 0.687 45.783 45.100 -0.006 0.000 1.118 479 G HN 0.668 nan 8.290 nan 0.000 0.513 480 S N -1.683 114.009 115.700 -0.013 0.000 2.570 480 S HA 0.328 4.830 4.470 0.053 0.000 0.286 480 S C 0.875 175.467 174.600 -0.013 0.000 1.143 480 S CA 0.069 58.261 58.200 -0.014 0.000 0.921 480 S CB 0.398 63.590 63.200 -0.012 0.000 1.108 480 S HN 0.724 nan 8.310 nan 0.000 0.456 481 c N 3.775 122.360 118.600 -0.025 0.000 2.511 481 c HA 0.212 4.814 4.570 0.053 0.000 0.277 481 c C 2.208 176.151 174.090 -0.244 0.000 1.451 481 c CA 0.694 56.989 56.329 -0.056 0.000 1.735 481 c CB -2.061 40.411 42.510 -0.064 0.000 1.704 481 c HN 0.848 nan 8.230 nan 0.000 0.571 482 A N 0.841 123.572 122.820 -0.148 0.000 2.223 482 A HA 0.132 4.484 4.320 0.053 0.000 0.222 482 A C 1.297 178.805 177.584 -0.127 0.000 1.317 482 A CA -0.054 51.885 52.037 -0.163 0.000 0.985 482 A CB -1.134 17.831 19.000 -0.058 0.000 0.858 482 A HN 0.781 nan 8.150 nan 0.000 0.496 483 F N 0.139 120.080 119.950 -0.015 0.000 2.449 483 F HA -0.189 4.370 4.527 0.054 0.000 0.299 483 F C 1.479 177.320 175.800 0.068 0.000 1.092 483 F CA 0.804 58.772 58.000 -0.054 0.000 1.446 483 F CB -0.388 38.525 39.000 -0.144 0.000 1.084 483 F HN 0.396 nan 8.300 nan 0.000 0.567 484 D N 0.621 121.041 120.400 0.034 0.000 2.363 484 D HA -0.130 4.542 4.640 0.053 0.000 0.220 484 D C 0.978 177.374 176.300 0.160 0.000 0.994 484 D CA 0.680 54.788 54.000 0.181 0.000 0.890 484 D CB -0.504 40.328 40.800 0.053 0.000 0.906 484 D HN 0.592 nan 8.370 nan 0.000 0.530 485 E N -1.521 118.751 120.200 0.121 0.000 2.583 485 E HA 0.144 4.525 4.350 0.053 0.000 0.213 485 E C 0.500 177.168 176.600 0.112 0.000 0.989 485 E CA -0.417 56.044 56.400 0.101 0.000 0.991 485 E CB 0.144 29.871 29.700 0.046 0.000 1.040 485 E HN 0.094 nan 8.360 nan 0.000 0.481 486 F N 0.330 120.254 119.950 -0.043 0.000 2.219 486 F HA 0.151 4.706 4.527 0.047 0.000 0.294 486 F C 0.302 175.976 175.800 -0.211 0.000 1.086 486 F CA 0.637 58.518 58.000 -0.198 0.000 1.330 486 F CB 0.392 39.169 39.000 -0.370 0.000 1.047 486 F HN -0.175 nan 8.300 nan 0.000 0.495 487 F N 0.630 120.692 119.950 0.187 0.000 2.399 487 F HA 0.219 4.774 4.527 0.046 0.000 0.334 487 F C 1.738 177.570 175.800 0.054 0.000 1.097 487 F CA -0.507 57.551 58.000 0.098 0.000 1.076 487 F CB 1.120 40.265 39.000 0.241 0.000 1.162 487 F HN -0.078 nan 8.300 nan 0.000 0.495 488 S N 1.496 117.315 115.700 0.198 0.000 2.368 488 S HA -0.082 4.420 4.470 0.053 0.000 0.225 488 S C 0.237 174.923 174.600 0.142 0.000 1.030 488 S CA 0.798 59.065 58.200 0.112 0.000 0.999 488 S CB -0.246 62.991 63.200 0.062 0.000 0.844 488 S HN 0.727 nan 8.310 nan 0.000 0.459 489 Q N -0.482 119.418 119.800 0.167 0.000 2.353 489 Q HA 0.669 5.041 4.340 0.053 0.000 0.275 489 Q C -1.665 174.421 176.000 0.143 0.000 1.029 489 Q CA -0.475 55.414 55.803 0.144 0.000 0.848 489 Q CB 2.574 31.363 28.738 0.086 0.000 1.390 489 Q HN 0.306 nan 8.270 nan 0.000 0.401 490 S N 0.095 115.897 115.700 0.169 0.000 2.685 490 S HA 0.595 5.097 4.470 0.053 0.000 0.282 490 S C -1.486 173.219 174.600 0.175 0.000 1.159 490 S CA -0.679 57.625 58.200 0.173 0.000 0.833 490 S CB 1.807 65.214 63.200 0.345 0.000 1.151 490 S HN 0.725 nan 8.310 nan 0.000 0.485 491 c N 1.970 120.682 118.600 0.186 0.000 2.293 491 c HA 0.840 5.442 4.570 0.053 0.000 0.323 491 c C -0.047 174.219 174.090 0.292 0.000 1.240 491 c CA -0.257 56.199 56.329 0.212 0.000 1.497 491 c CB -1.054 41.575 42.510 0.199 0.000 2.171 491 c HN 0.898 nan 8.230 nan 0.000 0.465 492 A N 7.867 130.842 122.820 0.259 0.000 2.978 492 A HA 0.627 4.978 4.320 0.053 0.000 0.341 492 A C -2.758 174.890 177.584 0.106 0.000 1.105 492 A CA -1.111 51.065 52.037 0.232 0.000 0.819 492 A CB 0.111 19.233 19.000 0.204 0.000 1.080 492 A HN 0.719 nan 8.150 nan 0.000 0.476 493 P HA 0.228 nan 4.420 nan 0.000 0.263 493 P C 1.237 178.577 177.300 0.066 0.000 1.175 493 P CA 2.362 65.553 63.100 0.152 0.000 0.761 493 P CB 0.768 32.658 31.700 0.317 0.000 0.794 494 G N 1.197 110.015 108.800 0.029 0.000 2.213 494 G HA2 -0.114 3.877 3.960 0.053 0.000 0.226 494 G HA3 -0.114 3.877 3.960 0.053 0.000 0.226 494 G C 0.443 175.303 174.900 -0.067 0.000 0.992 494 G CA 0.022 45.112 45.100 -0.017 0.000 0.632 494 G HN 0.827 nan 8.290 nan 0.000 0.511 495 A N 0.027 122.800 122.820 -0.079 0.000 2.249 495 A HA 0.584 4.936 4.320 0.053 0.000 0.281 495 A C 0.356 177.937 177.584 -0.004 0.000 1.127 495 A CA 0.528 52.525 52.037 -0.066 0.000 0.833 495 A CB 0.236 19.198 19.000 -0.062 0.000 1.140 495 A HN 0.494 nan 8.150 nan 0.000 0.502 496 D N -0.079 120.331 120.400 0.016 0.000 2.412 496 D HA 0.153 4.825 4.640 0.053 0.000 0.257 496 D C -1.604 174.717 176.300 0.035 0.000 1.217 496 D CA -1.519 52.496 54.000 0.025 0.000 0.897 496 D CB 0.838 41.657 40.800 0.032 0.000 1.132 496 D HN 0.049 nan 8.370 nan 0.000 0.493 497 P HA -0.142 nan 4.420 nan 0.000 0.218 497 P C 0.435 177.758 177.300 0.039 0.000 1.146 497 P CA 1.412 64.532 63.100 0.034 0.000 0.813 497 P CB 0.158 31.872 31.700 0.023 0.000 0.778 498 K N -0.745 119.676 120.400 0.036 0.000 2.404 498 K HA 0.120 4.471 4.320 0.053 0.000 0.194 498 K C 0.947 177.574 176.600 0.044 0.000 1.023 498 K CA 0.080 56.389 56.287 0.036 0.000 1.094 498 K CB 0.065 32.581 32.500 0.027 0.000 0.841 498 K HN 0.230 nan 8.250 nan 0.000 0.523 499 S N 0.414 116.148 115.700 0.056 0.000 2.713 499 S HA 0.222 4.723 4.470 0.053 0.000 0.283 499 S C 1.178 175.832 174.600 0.088 0.000 1.161 499 S CA -1.017 57.226 58.200 0.070 0.000 0.999 499 S CB 1.498 64.746 63.200 0.080 0.000 1.039 499 S HN 0.186 nan 8.310 nan 0.000 0.548 500 R N 0.298 120.860 120.500 0.102 0.000 2.105 500 R HA -0.057 4.315 4.340 0.053 0.000 0.239 500 R C 1.842 178.238 176.300 0.159 0.000 1.135 500 R CA 1.364 57.537 56.100 0.123 0.000 0.967 500 R CB -1.312 29.066 30.300 0.130 0.000 0.861 500 R HN 0.616 nan 8.270 nan 0.000 0.442 501 L N 0.556 121.892 121.223 0.188 0.000 2.351 501 L HA -0.184 4.188 4.340 0.053 0.000 0.220 501 L C 1.669 178.645 176.870 0.178 0.000 1.127 501 L CA 0.769 55.744 54.840 0.226 0.000 0.786 501 L CB -0.216 41.987 42.059 0.240 0.000 0.914 501 L HN 0.372 nan 8.230 nan 0.000 0.443 502 c N -1.537 117.143 118.600 0.133 0.000 3.183 502 c HA 0.322 4.923 4.570 0.053 0.000 0.285 502 c C 2.687 176.841 174.090 0.108 0.000 1.313 502 c CA -0.235 56.163 56.329 0.116 0.000 1.711 502 c CB -0.422 42.138 42.510 0.084 0.000 2.135 502 c HN 0.542 nan 8.230 nan 0.000 0.651 503 A N 0.629 123.513 122.820 0.105 0.000 1.986 503 A HA -0.157 4.195 4.320 0.053 0.000 0.220 503 A C 1.652 179.292 177.584 0.093 0.000 1.171 503 A CA 1.810 53.900 52.037 0.089 0.000 0.640 503 A CB -0.263 18.788 19.000 0.084 0.000 0.811 503 A HN 0.474 nan 8.150 nan 0.000 0.451 504 L N -1.138 120.152 121.223 0.112 0.000 2.640 504 L HA 0.203 4.575 4.340 0.053 0.000 0.230 504 L C 0.442 177.446 176.870 0.223 0.000 1.123 504 L CA 0.016 54.928 54.840 0.120 0.000 0.900 504 L CB -0.221 41.873 42.059 0.057 0.000 1.146 504 L HN 0.353 nan 8.230 nan 0.000 0.484 505 c N -0.598 118.124 118.600 0.204 0.000 2.534 505 c HA 0.554 5.156 4.570 0.053 0.000 0.385 505 c C 1.652 175.802 174.090 0.102 0.000 1.264 505 c CA -0.121 56.343 56.329 0.226 0.000 2.342 505 c CB 0.848 43.451 42.510 0.155 0.000 2.564 505 c HN 0.524 nan 8.230 nan 0.000 0.603 506 A N 1.416 124.201 122.820 -0.058 0.000 2.469 506 A HA 0.594 4.945 4.320 0.053 0.000 0.245 506 A C 1.032 178.549 177.584 -0.111 0.000 1.221 506 A CA 0.851 52.819 52.037 -0.116 0.000 0.946 506 A CB -0.703 18.130 19.000 -0.279 0.000 1.049 506 A HN 2.042 nan 8.150 nan 0.000 0.529 507 G N 0.843 109.587 108.800 -0.093 0.000 2.698 507 G HA2 -0.107 3.885 3.960 0.053 0.000 0.233 507 G HA3 -0.107 3.885 3.960 0.053 0.000 0.233 507 G C -0.244 174.602 174.900 -0.091 0.000 1.352 507 G CA 0.131 45.190 45.100 -0.068 0.000 0.879 507 G HN 0.920 nan 8.290 nan 0.000 0.567 508 D N -1.054 119.308 120.400 -0.063 0.000 2.511 508 D HA 0.399 5.071 4.640 0.053 0.000 0.283 508 D C 1.185 177.455 176.300 -0.051 0.000 1.198 508 D CA 0.315 54.280 54.000 -0.059 0.000 1.097 508 D CB -0.281 40.495 40.800 -0.041 0.000 1.160 508 D HN 0.257 nan 8.370 nan 0.000 0.589 509 D N -0.787 119.593 120.400 -0.033 0.000 2.157 509 D HA -0.206 4.466 4.640 0.053 0.000 0.191 509 D C 1.430 177.719 176.300 -0.019 0.000 1.004 509 D CA 1.849 55.837 54.000 -0.021 0.000 0.854 509 D CB -0.106 40.688 40.800 -0.009 0.000 0.936 509 D HN 0.574 nan 8.370 nan 0.000 0.446 510 Q N -1.647 118.142 119.800 -0.018 0.000 2.179 510 Q HA 0.432 4.804 4.340 0.053 0.000 0.213 510 Q C 1.151 177.142 176.000 -0.016 0.000 0.833 510 Q CA 0.391 56.186 55.803 -0.014 0.000 0.990 510 Q CB 1.332 30.064 28.738 -0.009 0.000 1.132 510 Q HN 0.205 nan 8.270 nan 0.000 0.493 511 G N 0.911 109.697 108.800 -0.024 0.000 2.195 511 G HA2 -0.249 3.743 3.960 0.053 0.000 0.246 511 G HA3 -0.249 3.743 3.960 0.053 0.000 0.246 511 G C 0.165 175.054 174.900 -0.019 0.000 0.984 511 G CA -0.196 44.891 45.100 -0.022 0.000 0.633 511 G HN 0.250 nan 8.290 nan 0.000 0.525 512 L N 0.359 121.570 121.223 -0.019 0.000 2.466 512 L HA 0.415 4.787 4.340 0.053 0.000 0.257 512 L C 0.805 177.661 176.870 -0.024 0.000 1.189 512 L CA 0.261 55.090 54.840 -0.018 0.000 0.813 512 L CB 0.194 42.243 42.059 -0.017 0.000 1.118 512 L HN 0.138 nan 8.230 nan 0.000 0.471 513 D N 0.346 120.733 120.400 -0.021 0.000 2.775 513 D HA -0.158 4.513 4.640 0.053 0.000 0.235 513 D C 0.124 176.411 176.300 -0.022 0.000 1.120 513 D CA 0.887 54.871 54.000 -0.026 0.000 0.708 513 D CB -0.557 40.219 40.800 -0.039 0.000 1.084 513 D HN 0.549 nan 8.370 nan 0.000 0.434 514 K N -0.140 120.255 120.400 -0.009 0.000 2.383 514 K HA 0.272 4.624 4.320 0.053 0.000 0.286 514 K C 0.878 177.489 176.600 0.018 0.000 1.051 514 K CA 0.210 56.499 56.287 0.003 0.000 0.974 514 K CB 0.547 33.054 32.500 0.011 0.000 0.968 514 K HN 0.382 nan 8.250 nan 0.000 0.475 515 c N 2.586 121.207 118.600 0.036 0.000 4.593 515 c HA -0.186 4.415 4.570 0.053 0.000 0.263 515 c C 0.592 174.705 174.090 0.039 0.000 1.378 515 c CA 0.375 56.739 56.329 0.058 0.000 1.666 515 c CB -2.709 39.834 42.510 0.056 0.000 1.603 515 c HN 0.751 nan 8.230 nan 0.000 0.704 516 V N -0.488 119.425 119.914 -0.002 0.000 2.872 516 V HA 0.429 4.581 4.120 0.053 0.000 0.307 516 V C -1.444 174.613 176.094 -0.061 0.000 1.072 516 V CA -0.450 61.827 62.300 -0.039 0.000 1.148 516 V CB 0.474 32.251 31.823 -0.077 0.000 0.954 516 V HN 0.369 nan 8.190 nan 0.000 0.490 517 P HA 0.328 nan 4.420 nan 0.000 0.225 517 P C -1.099 175.877 177.300 -0.540 0.000 1.830 517 P CA 0.074 63.137 63.100 -0.062 0.000 1.051 517 P CB -0.545 31.231 31.700 0.127 0.000 1.929 518 N N -1.367 116.651 118.700 -1.137 0.000 3.185 518 N HA 0.067 4.839 4.740 0.053 0.000 0.238 518 N C 0.318 175.247 175.510 -0.967 0.000 1.451 518 N CA -0.767 51.559 53.050 -1.206 0.000 0.888 518 N CB -0.147 38.070 38.487 -0.449 0.000 1.413 518 N HN -0.181 nan 8.380 nan 0.000 0.511 519 S N -0.998 114.428 115.700 -0.456 0.000 2.595 519 S HA -0.043 4.459 4.470 0.053 0.000 0.235 519 S C 0.885 175.465 174.600 -0.033 0.000 0.974 519 S CA 0.459 58.639 58.200 -0.034 0.000 0.942 519 S CB -0.467 62.801 63.200 0.113 0.000 0.766 519 S HN 0.571 nan 8.310 nan 0.000 0.536 520 K N 0.755 121.089 120.400 -0.110 0.000 2.167 520 K HA 0.042 4.394 4.320 0.053 0.000 0.203 520 K C 0.745 177.312 176.600 -0.055 0.000 1.052 520 K CA 0.745 56.993 56.287 -0.065 0.000 0.956 520 K CB -0.013 32.440 32.500 -0.078 0.000 0.735 520 K HN 0.483 nan 8.250 nan 0.000 0.451 521 E N 1.851 122.018 120.200 -0.055 0.000 2.324 521 E HA -0.048 4.334 4.350 0.053 0.000 0.271 521 E C 0.498 177.080 176.600 -0.031 0.000 1.028 521 E CA 0.312 56.695 56.400 -0.028 0.000 0.890 521 E CB 1.107 30.829 29.700 0.037 0.000 1.004 521 E HN -0.055 nan 8.360 nan 0.000 0.431 522 K N 3.296 123.592 120.400 -0.174 0.000 2.077 522 K HA -0.221 4.131 4.320 0.053 0.000 0.213 522 K C 0.138 176.606 176.600 -0.220 0.000 1.051 522 K CA 1.656 57.753 56.287 -0.316 0.000 0.929 522 K CB -0.129 31.952 32.500 -0.698 0.000 0.715 522 K HN 0.601 nan 8.250 nan 0.000 0.451 523 Y N -1.025 119.287 120.300 0.020 0.000 2.774 523 Y HA 0.164 4.748 4.550 0.057 0.000 0.305 523 Y C -0.700 175.242 175.900 0.069 0.000 1.067 523 Y CA -1.214 56.880 58.100 -0.009 0.000 1.304 523 Y CB -0.431 38.013 38.460 -0.027 0.000 1.209 523 Y HN 0.037 nan 8.280 nan 0.000 0.543 524 Y N 0.696 121.054 120.300 0.098 0.000 2.310 524 Y HA 0.611 5.194 4.550 0.056 0.000 0.326 524 Y C 0.764 176.712 175.900 0.080 0.000 1.151 524 Y CA 0.148 58.298 58.100 0.084 0.000 1.195 524 Y CB 0.728 39.220 38.460 0.054 0.000 1.210 524 Y HN 0.425 nan 8.280 nan 0.000 0.483 525 G N 3.711 111.969 108.800 -0.903 0.000 2.828 525 G HA2 -0.339 3.653 3.960 0.053 0.000 0.463 525 G HA3 -0.339 3.653 3.960 0.053 0.000 0.463 525 G C -0.211 174.551 174.900 -0.231 0.000 1.394 525 G CA -0.006 44.655 45.100 -0.732 0.000 0.862 525 G HN 0.788 nan 8.290 nan 0.000 0.540 526 Y N 0.457 120.715 120.300 -0.070 0.000 2.069 526 Y HA -0.200 4.381 4.550 0.052 0.000 0.278 526 Y C 3.436 179.379 175.900 0.070 0.000 1.175 526 Y CA 2.882 60.984 58.100 0.003 0.000 1.134 526 Y CB -1.141 37.305 38.460 -0.023 0.000 0.965 526 Y HN 0.641 nan 8.280 nan 0.000 0.498 527 T N -0.869 113.841 114.554 0.260 0.000 2.812 527 T HA -0.082 4.300 4.350 0.053 0.000 0.264 527 T C 2.298 177.077 174.700 0.133 0.000 1.042 527 T CA 1.136 63.405 62.100 0.282 0.000 1.140 527 T CB -1.051 68.009 68.868 0.320 0.000 0.870 527 T HN 0.541 nan 8.240 nan 0.000 0.445 528 G N 1.748 110.602 108.800 0.089 0.000 2.553 528 G HA2 -0.184 3.807 3.960 0.053 0.000 0.218 528 G HA3 -0.184 3.807 3.960 0.053 0.000 0.218 528 G C 1.878 176.807 174.900 0.048 0.000 1.195 528 G CA 1.143 46.289 45.100 0.077 0.000 0.779 528 G HN 0.592 nan 8.290 nan 0.000 0.577 529 A N -0.044 122.806 122.820 0.051 0.000 1.940 529 A HA 0.039 4.391 4.320 0.053 0.000 0.219 529 A C 2.232 179.796 177.584 -0.033 0.000 1.176 529 A CA 1.792 53.831 52.037 0.004 0.000 0.631 529 A CB -0.531 18.505 19.000 0.061 0.000 0.814 529 A HN 0.437 nan 8.150 nan 0.000 0.446 530 F N 0.297 120.201 119.950 -0.076 0.000 2.113 530 F HA -0.083 4.470 4.527 0.043 0.000 0.297 530 F C 2.323 178.033 175.800 -0.151 0.000 1.103 530 F CA 1.796 59.752 58.000 -0.074 0.000 1.248 530 F CB -0.341 38.671 39.000 0.020 0.000 0.999 530 F HN 0.194 nan 8.300 nan 0.000 0.475 531 R N -0.253 119.991 120.500 -0.426 0.000 2.133 531 R HA -0.291 4.081 4.340 0.053 0.000 0.247 531 R C 2.507 178.507 176.300 -0.500 0.000 1.151 531 R CA 1.875 57.527 56.100 -0.746 0.000 0.971 531 R CB -1.226 28.443 30.300 -1.052 0.000 0.866 531 R HN 0.567 nan 8.270 nan 0.000 0.447 532 c N 0.077 118.344 118.600 -0.555 0.000 2.437 532 c HA 0.022 4.624 4.570 0.053 0.000 0.283 532 c C 2.213 175.977 174.090 -0.543 0.000 1.424 532 c CA 0.475 56.265 56.329 -0.899 0.000 1.782 532 c CB -0.922 41.058 42.510 -0.883 0.000 1.833 532 c HN 0.646 nan 8.230 nan 0.000 0.532 533 L N 1.068 122.029 121.223 -0.437 0.000 2.362 533 L HA 0.435 4.807 4.340 0.053 0.000 0.204 533 L C 2.594 179.304 176.870 -0.267 0.000 1.060 533 L CA 1.731 56.370 54.840 -0.335 0.000 0.827 533 L CB -0.860 41.005 42.059 -0.323 0.000 1.027 533 L HN 0.169 nan 8.230 nan 0.000 0.474 534 A N -0.080 122.531 122.820 -0.348 0.000 1.892 534 A HA -0.251 4.101 4.320 0.053 0.000 0.218 534 A C 2.048 179.609 177.584 -0.038 0.000 1.188 534 A CA 2.118 54.088 52.037 -0.112 0.000 0.631 534 A CB -0.776 18.247 19.000 0.039 0.000 0.822 534 A HN 0.617 nan 8.150 nan 0.000 0.447 535 E N -0.494 119.661 120.200 -0.075 0.000 2.516 535 E HA -0.060 4.321 4.350 0.053 0.000 0.199 535 E C -0.430 176.126 176.600 -0.074 0.000 1.069 535 E CA 0.419 56.796 56.400 -0.039 0.000 0.876 535 E CB -0.159 29.525 29.700 -0.027 0.000 0.843 535 E HN 0.526 nan 8.360 nan 0.000 0.530 536 D N -0.713 119.616 120.400 -0.118 0.000 3.012 536 D HA -0.181 4.491 4.640 0.053 0.000 0.222 536 D C 1.086 177.311 176.300 -0.126 0.000 1.167 536 D CA 0.516 54.448 54.000 -0.114 0.000 0.854 536 D CB -1.378 39.377 40.800 -0.075 0.000 1.107 536 D HN 0.142 nan 8.370 nan 0.000 0.421 537 V N -0.366 119.439 119.914 -0.183 0.000 2.343 537 V HA -0.098 4.054 4.120 0.053 0.000 0.247 537 V C 1.792 177.779 176.094 -0.178 0.000 1.051 537 V CA 2.267 64.457 62.300 -0.184 0.000 1.036 537 V CB -0.098 31.534 31.823 -0.319 0.000 0.654 537 V HN 0.405 nan 8.190 nan 0.000 0.451 538 G N -1.776 106.886 108.800 -0.230 0.000 2.685 538 G HA2 0.408 4.400 3.960 0.053 0.000 0.298 538 G HA3 0.408 4.400 3.960 0.053 0.000 0.298 538 G C -0.278 174.508 174.900 -0.189 0.000 1.277 538 G CA -0.155 44.820 45.100 -0.209 0.000 0.986 538 G HN 0.106 nan 8.290 nan 0.000 0.487 539 D N -1.429 118.861 120.400 -0.183 0.000 2.338 539 D HA 0.091 4.763 4.640 0.053 0.000 0.208 539 D C 0.406 176.600 176.300 -0.177 0.000 0.997 539 D CA 0.760 54.673 54.000 -0.145 0.000 0.880 539 D CB 1.427 42.169 40.800 -0.096 0.000 0.980 539 D HN 0.142 nan 8.370 nan 0.000 0.509 540 V N -0.200 119.542 119.914 -0.287 0.000 3.012 540 V HA 0.690 4.841 4.120 0.053 0.000 0.307 540 V C -1.907 173.839 176.094 -0.580 0.000 1.166 540 V CA -0.728 61.328 62.300 -0.406 0.000 0.974 540 V CB 2.130 33.683 31.823 -0.451 0.000 1.040 540 V HN 0.031 nan 8.190 nan 0.000 0.428 541 A N 5.260 127.740 122.820 -0.567 0.000 2.359 541 A HA 0.864 5.216 4.320 0.053 0.000 0.303 541 A C -1.448 175.862 177.584 -0.456 0.000 1.066 541 A CA -0.358 51.422 52.037 -0.429 0.000 0.730 541 A CB 1.127 20.023 19.000 -0.174 0.000 1.211 541 A HN 0.767 nan 8.150 nan 0.000 0.439 542 F N 2.999 122.928 119.950 -0.035 0.000 2.303 542 F HA 0.480 5.037 4.527 0.049 0.000 0.368 542 F C 0.754 176.642 175.800 0.148 0.000 1.105 542 F CA -0.235 57.811 58.000 0.078 0.000 1.153 542 F CB 1.130 40.176 39.000 0.077 0.000 1.362 542 F HN 0.533 nan 8.300 nan 0.000 0.511 543 V N 0.065 120.163 119.914 0.307 0.000 3.426 543 V HA 0.702 4.854 4.120 0.053 0.000 0.305 543 V C -0.722 175.536 176.094 0.273 0.000 1.350 543 V CA -1.316 61.181 62.300 0.329 0.000 1.013 543 V CB 1.856 33.827 31.823 0.246 0.000 1.191 543 V HN 0.467 nan 8.190 nan 0.000 0.479 544 K N -0.605 119.863 120.400 0.113 0.000 2.295 544 K HA 0.517 4.869 4.320 0.053 0.000 0.239 544 K C 0.554 177.132 176.600 -0.037 0.000 0.991 544 K CA -0.121 56.183 56.287 0.029 0.000 0.845 544 K CB 1.685 34.053 32.500 -0.220 0.000 1.197 544 K HN 0.609 nan 8.250 nan 0.000 0.441 545 N N 0.883 119.589 118.700 0.011 0.000 2.137 545 N HA -0.236 4.536 4.740 0.053 0.000 0.190 545 N C 0.441 175.955 175.510 0.007 0.000 1.017 545 N CA 2.398 55.471 53.050 0.038 0.000 0.859 545 N CB -0.166 38.347 38.487 0.045 0.000 1.002 545 N HN 0.698 nan 8.380 nan 0.000 0.428 546 D N -1.669 118.657 120.400 -0.123 0.000 2.269 546 D HA -0.048 4.623 4.640 0.053 0.000 0.208 546 D C 1.532 177.747 176.300 -0.142 0.000 0.963 546 D CA 1.151 55.068 54.000 -0.138 0.000 0.864 546 D CB -0.252 40.409 40.800 -0.231 0.000 0.936 546 D HN 0.318 nan 8.370 nan 0.000 0.505 547 T N -0.159 114.254 114.554 -0.235 0.000 2.857 547 T HA -0.082 4.300 4.350 0.053 0.000 0.266 547 T C 2.202 176.597 174.700 -0.507 0.000 1.048 547 T CA 0.490 62.407 62.100 -0.305 0.000 1.139 547 T CB -0.251 68.464 68.868 -0.255 0.000 0.874 547 T HN 0.016 nan 8.240 nan 0.000 0.455 548 V N 0.026 119.650 119.914 -0.484 0.000 2.287 548 V HA -0.185 3.967 4.120 0.053 0.000 0.248 548 V C 2.143 177.951 176.094 -0.477 0.000 1.053 548 V CA 1.465 63.332 62.300 -0.720 0.000 1.027 548 V CB -0.793 30.772 31.823 -0.431 0.000 0.646 548 V HN 0.555 nan 8.190 nan 0.000 0.447 549 W N 0.393 121.512 121.300 -0.301 0.000 2.379 549 W HA -0.079 4.603 4.660 0.037 0.000 0.307 549 W C 2.559 178.963 176.519 -0.191 0.000 1.200 549 W CA 1.367 58.596 57.345 -0.193 0.000 1.297 549 W CB -0.454 28.922 29.460 -0.140 0.000 1.140 549 W HN 0.210 nan 8.180 nan 0.000 0.507 550 E N -0.412 119.785 120.200 -0.006 0.000 2.204 550 E HA -0.130 4.252 4.350 0.053 0.000 0.194 550 E C 1.031 177.571 176.600 -0.100 0.000 0.989 550 E CA 0.835 57.206 56.400 -0.048 0.000 0.824 550 E CB -0.228 29.432 29.700 -0.066 0.000 0.756 550 E HN 0.297 nan 8.360 nan 0.000 0.477 551 N N 0.626 119.213 118.700 -0.189 0.000 2.275 551 N HA 0.021 4.793 4.740 0.053 0.000 0.236 551 N C -0.373 175.050 175.510 -0.145 0.000 1.154 551 N CA 0.257 53.198 53.050 -0.182 0.000 0.866 551 N CB 1.223 39.655 38.487 -0.091 0.000 1.093 551 N HN 0.071 nan 8.380 nan 0.000 0.515 552 T N -2.230 112.242 114.554 -0.137 0.000 2.916 552 T HA 0.376 4.758 4.350 0.053 0.000 0.292 552 T C 0.010 174.669 174.700 -0.067 0.000 1.064 552 T CA -0.577 61.486 62.100 -0.063 0.000 1.011 552 T CB 1.700 70.532 68.868 -0.059 0.000 1.152 552 T HN -0.023 nan 8.240 nan 0.000 0.510 553 N N 0.244 118.921 118.700 -0.038 0.000 2.727 553 N HA -0.124 4.648 4.740 0.053 0.000 0.251 553 N C 1.060 176.549 175.510 -0.035 0.000 1.040 553 N CA 1.689 54.716 53.050 -0.037 0.000 0.712 553 N CB -1.661 36.796 38.487 -0.050 0.000 0.912 553 N HN 1.768 nan 8.380 nan 0.000 0.545 554 G N -1.085 107.688 108.800 -0.045 0.000 2.175 554 G HA2 -0.393 3.598 3.960 0.053 0.000 0.265 554 G HA3 -0.393 3.598 3.960 0.053 0.000 0.265 554 G C 0.853 175.724 174.900 -0.048 0.000 0.979 554 G CA 0.670 45.742 45.100 -0.047 0.000 0.663 554 G HN 0.494 nan 8.290 nan 0.000 0.533 555 E N 0.011 120.180 120.200 -0.052 0.000 2.208 555 E HA -0.024 4.357 4.350 0.053 0.000 0.193 555 E C 2.425 178.984 176.600 -0.067 0.000 0.988 555 E CA 1.262 57.635 56.400 -0.044 0.000 0.828 555 E CB -0.018 29.665 29.700 -0.028 0.000 0.763 555 E HN 0.579 nan 8.360 nan 0.000 0.478 556 S N -0.431 115.202 115.700 -0.112 0.000 2.452 556 S HA -0.075 4.426 4.470 0.053 0.000 0.225 556 S C 1.372 175.893 174.600 -0.132 0.000 1.057 556 S CA 1.911 60.026 58.200 -0.143 0.000 0.949 556 S CB -0.020 63.028 63.200 -0.254 0.000 0.836 556 S HN 0.320 nan 8.310 nan 0.000 0.518 557 T N -0.881 113.591 114.554 -0.138 0.000 7.578 557 T HA -0.226 4.156 4.350 0.053 0.000 0.299 557 T C 0.181 174.811 174.700 -0.116 0.000 2.097 557 T CA 1.213 63.252 62.100 -0.102 0.000 3.248 557 T CB -2.734 66.099 68.868 -0.058 0.000 2.014 557 T HN 1.257 nan 8.240 nan 0.000 1.198 558 A N 1.682 124.383 122.820 -0.199 0.000 2.440 558 A HA 0.505 4.857 4.320 0.053 0.000 0.251 558 A C 1.420 178.852 177.584 -0.254 0.000 1.089 558 A CA 0.232 52.142 52.037 -0.212 0.000 0.779 558 A CB 0.349 19.167 19.000 -0.303 0.000 1.022 558 A HN 0.524 nan 8.150 nan 0.000 0.492 559 D N 2.367 122.728 120.400 -0.065 0.000 2.172 559 D HA -0.232 4.440 4.640 0.053 0.000 0.196 559 D C 1.506 177.829 176.300 0.038 0.000 0.999 559 D CA 1.964 55.970 54.000 0.011 0.000 0.856 559 D CB -0.347 40.510 40.800 0.095 0.000 0.934 559 D HN 0.951 nan 8.370 nan 0.000 0.453 560 W N 0.917 122.258 121.300 0.068 0.000 2.678 560 W HA 0.448 5.137 4.660 0.048 0.000 0.256 560 W C 1.442 178.014 176.519 0.088 0.000 1.280 560 W CA 0.629 58.019 57.345 0.075 0.000 1.345 560 W CB -0.376 29.138 29.460 0.090 0.000 1.118 560 W HN -0.003 nan 8.180 nan 0.000 0.629 561 A N 0.574 123.092 122.820 -0.504 0.000 2.211 561 A HA 0.084 4.436 4.320 0.053 0.000 0.208 561 A C 2.015 179.452 177.584 -0.245 0.000 1.250 561 A CA 0.144 51.857 52.037 -0.541 0.000 0.935 561 A CB -0.369 17.871 19.000 -1.267 0.000 0.982 561 A HN 0.055 nan 8.150 nan 0.000 0.490 562 K N 0.394 120.664 120.400 -0.216 0.000 2.137 562 K HA -0.240 4.112 4.320 0.053 0.000 0.216 562 K C 0.548 177.113 176.600 -0.058 0.000 1.052 562 K CA 1.990 58.209 56.287 -0.114 0.000 0.939 562 K CB -0.107 32.351 32.500 -0.071 0.000 0.724 562 K HN 0.448 nan 8.250 nan 0.000 0.465 563 N N 0.262 118.947 118.700 -0.025 0.000 2.214 563 N HA 0.093 4.865 4.740 0.053 0.000 0.214 563 N C -0.478 175.051 175.510 0.032 0.000 1.132 563 N CA 0.010 53.061 53.050 0.002 0.000 0.856 563 N CB 0.462 38.954 38.487 0.009 0.000 1.020 563 N HN 0.113 nan 8.380 nan 0.000 0.509 564 L N 1.391 122.653 121.223 0.064 0.000 2.462 564 L HA 0.139 4.511 4.340 0.053 0.000 0.272 564 L C 0.795 177.748 176.870 0.137 0.000 1.166 564 L CA 0.494 55.436 54.840 0.169 0.000 0.880 564 L CB 0.514 42.752 42.059 0.298 0.000 1.142 564 L HN -0.266 nan 8.230 nan 0.000 0.473 565 K N 3.787 124.265 120.400 0.129 0.000 2.206 565 K HA 0.300 4.652 4.320 0.053 0.000 0.264 565 K C 0.743 177.430 176.600 0.144 0.000 0.967 565 K CA -0.681 55.644 56.287 0.064 0.000 0.844 565 K CB 1.834 34.329 32.500 -0.008 0.000 1.099 565 K HN 0.548 nan 8.250 nan 0.000 0.441 566 R N 1.701 122.243 120.500 0.069 0.000 2.091 566 R HA -0.189 4.183 4.340 0.053 0.000 0.238 566 R C 1.024 177.366 176.300 0.070 0.000 1.136 566 R CA 1.595 57.734 56.100 0.065 0.000 0.959 566 R CB -0.122 30.006 30.300 -0.288 0.000 0.856 566 R HN 0.555 nan 8.270 nan 0.000 0.437 567 E N 0.972 121.159 120.200 -0.022 0.000 2.393 567 E HA -0.166 4.216 4.350 0.053 0.000 0.201 567 E C 0.832 177.389 176.600 -0.072 0.000 1.025 567 E CA 1.080 57.458 56.400 -0.038 0.000 0.856 567 E CB -0.174 29.500 29.700 -0.044 0.000 0.771 567 E HN 0.307 nan 8.360 nan 0.000 0.526 568 D N -1.010 119.301 120.400 -0.147 0.000 2.340 568 D HA 0.071 4.743 4.640 0.053 0.000 0.220 568 D C -0.452 175.479 176.300 -0.614 0.000 1.039 568 D CA 0.247 54.015 54.000 -0.385 0.000 0.866 568 D CB 0.156 40.661 40.800 -0.491 0.000 0.913 568 D HN 0.085 nan 8.370 nan 0.000 0.523 569 F N 0.256 120.202 119.950 -0.005 0.000 2.556 569 F HA 0.507 5.056 4.527 0.036 0.000 0.327 569 F C 0.792 176.598 175.800 0.010 0.000 1.059 569 F CA -0.910 57.101 58.000 0.018 0.000 0.953 569 F CB 1.470 40.513 39.000 0.072 0.000 1.227 569 F HN -0.521 nan 8.300 nan 0.000 0.478 570 R N 1.621 122.244 120.500 0.205 0.000 2.744 570 R HA 0.549 4.921 4.340 0.053 0.000 0.279 570 R C -1.379 175.009 176.300 0.147 0.000 0.977 570 R CA -0.923 55.259 56.100 0.136 0.000 0.906 570 R CB 2.274 32.624 30.300 0.083 0.000 1.197 570 R HN 0.617 nan 8.270 nan 0.000 0.463 571 L N 3.501 124.800 121.223 0.127 0.000 2.305 571 L HA 0.439 4.811 4.340 0.053 0.000 0.281 571 L C 0.163 177.108 176.870 0.126 0.000 1.085 571 L CA -0.613 54.303 54.840 0.127 0.000 0.813 571 L CB 0.689 42.820 42.059 0.120 0.000 1.157 571 L HN 0.273 nan 8.230 nan 0.000 0.436 572 L N 3.051 124.370 121.223 0.161 0.000 2.276 572 L HA 0.360 4.732 4.340 0.053 0.000 0.286 572 L C -0.252 176.723 176.870 0.174 0.000 1.061 572 L CA -0.501 54.462 54.840 0.204 0.000 0.807 572 L CB 1.116 43.367 42.059 0.320 0.000 1.177 572 L HN 0.698 nan 8.230 nan 0.000 0.429 573 c N 2.734 121.397 118.600 0.105 0.000 2.349 573 c HA 0.334 4.936 4.570 0.053 0.000 0.361 573 c C 1.884 175.931 174.090 -0.071 0.000 1.189 573 c CA -0.862 55.460 56.329 -0.011 0.000 2.155 573 c CB 1.176 43.667 42.510 -0.033 0.000 2.336 573 c HN 0.809 nan 8.230 nan 0.000 0.540 574 L N 1.222 122.297 121.223 -0.246 0.000 2.362 574 L HA -0.083 4.289 4.340 0.053 0.000 0.219 574 L C 1.698 178.484 176.870 -0.141 0.000 1.134 574 L CA 1.219 55.830 54.840 -0.381 0.000 0.807 574 L CB -0.510 41.290 42.059 -0.432 0.000 0.927 574 L HN 0.811 nan 8.230 nan 0.000 0.447 575 D N -0.865 119.498 120.400 -0.062 0.000 2.328 575 D HA 0.069 4.740 4.640 0.053 0.000 0.226 575 D C 1.479 177.808 176.300 0.048 0.000 1.066 575 D CA 0.713 54.707 54.000 -0.009 0.000 0.861 575 D CB 0.268 41.056 40.800 -0.020 0.000 0.912 575 D HN 0.217 nan 8.370 nan 0.000 0.521 576 G N -1.065 107.796 108.800 0.101 0.000 2.234 576 G HA2 -0.276 3.716 3.960 0.053 0.000 0.235 576 G HA3 -0.276 3.716 3.960 0.053 0.000 0.235 576 G C 0.686 175.652 174.900 0.111 0.000 0.997 576 G CA 0.271 45.455 45.100 0.139 0.000 0.623 576 G HN 0.487 nan 8.290 nan 0.000 0.514 577 T N 0.560 115.160 114.554 0.077 0.000 2.689 577 T HA 0.628 5.010 4.350 0.053 0.000 0.308 577 T C 0.518 175.265 174.700 0.079 0.000 1.021 577 T CA 0.307 62.444 62.100 0.062 0.000 0.973 577 T CB 0.475 69.363 68.868 0.033 0.000 1.113 577 T HN 0.435 nan 8.240 nan 0.000 0.522 578 R N 0.499 121.036 120.500 0.063 0.000 2.564 578 R HA 0.491 4.863 4.340 0.053 0.000 0.284 578 R C -1.007 175.326 176.300 0.055 0.000 1.031 578 R CA -0.807 55.334 56.100 0.068 0.000 0.904 578 R CB 1.775 32.112 30.300 0.063 0.000 1.199 578 R HN 0.458 nan 8.270 nan 0.000 0.443 579 K N 2.257 122.694 120.400 0.062 0.000 2.482 579 K HA 0.457 4.809 4.320 0.053 0.000 0.257 579 K C -2.811 173.829 176.600 0.067 0.000 0.969 579 K CA -2.304 54.016 56.287 0.055 0.000 0.842 579 K CB 2.164 34.691 32.500 0.047 0.000 1.359 579 K HN 0.230 nan 8.250 nan 0.000 0.441 580 P HA -0.128 nan 4.420 nan 0.000 0.266 580 P C 1.108 178.466 177.300 0.096 0.000 1.186 580 P CA -0.059 63.081 63.100 0.067 0.000 0.767 580 P CB 0.358 32.092 31.700 0.056 0.000 0.820 581 V N 0.286 120.252 119.914 0.086 0.000 3.026 581 V HA -0.186 3.966 4.120 0.053 0.000 0.265 581 V C 1.625 177.878 176.094 0.264 0.000 1.121 581 V CA 2.194 64.565 62.300 0.118 0.000 1.142 581 V CB -2.196 29.614 31.823 -0.022 0.000 0.730 581 V HN 0.653 nan 8.190 nan 0.000 0.503 582 T N -2.383 112.312 114.554 0.236 0.000 3.072 582 T HA -0.014 4.368 4.350 0.053 0.000 0.266 582 T C 1.174 176.006 174.700 0.220 0.000 1.127 582 T CA 1.274 63.587 62.100 0.355 0.000 1.107 582 T CB -0.328 68.704 68.868 0.274 0.000 0.910 582 T HN 0.502 nan 8.240 nan 0.000 0.513 583 E N 0.285 120.581 120.200 0.160 0.000 2.499 583 E HA 0.621 5.003 4.350 0.053 0.000 0.207 583 E C 1.598 178.259 176.600 0.102 0.000 1.034 583 E CA 0.001 56.463 56.400 0.104 0.000 1.098 583 E CB -0.259 29.483 29.700 0.069 0.000 1.148 583 E HN 0.534 nan 8.360 nan 0.000 0.447 584 A N 0.085 122.992 122.820 0.144 0.000 1.972 584 A HA -0.238 4.114 4.320 0.053 0.000 0.219 584 A C 2.031 179.738 177.584 0.204 0.000 1.169 584 A CA 1.292 53.426 52.037 0.161 0.000 0.635 584 A CB -0.199 18.902 19.000 0.169 0.000 0.810 584 A HN 0.245 nan 8.150 nan 0.000 0.446 585 Q N 0.600 120.487 119.800 0.146 0.000 2.234 585 Q HA -0.131 4.241 4.340 0.053 0.000 0.206 585 Q C 1.675 177.732 176.000 0.095 0.000 0.980 585 Q CA 1.957 57.855 55.803 0.159 0.000 0.869 585 Q CB -0.251 28.526 28.738 0.066 0.000 0.912 585 Q HN 0.747 nan 8.270 nan 0.000 0.436 586 S N -3.362 112.326 115.700 -0.021 0.000 2.846 586 S HA 0.228 4.730 4.470 0.053 0.000 0.249 586 S C 0.059 174.542 174.600 -0.195 0.000 1.028 586 S CA -0.202 57.917 58.200 -0.136 0.000 1.043 586 S CB 0.086 63.251 63.200 -0.058 0.000 0.990 586 S HN 0.267 nan 8.310 nan 0.000 0.564 587 c N 4.079 122.564 118.600 -0.191 0.000 3.421 587 c HA 0.480 5.082 4.570 0.053 0.000 0.194 587 c C -0.395 173.657 174.090 -0.064 0.000 1.418 587 c CA -0.426 55.823 56.329 -0.133 0.000 1.226 587 c CB -1.222 41.275 42.510 -0.021 0.000 1.875 587 c HN 0.749 nan 8.230 nan 0.000 0.561 588 H N 0.730 119.793 119.070 -0.011 0.000 2.679 588 H HA 0.454 5.051 4.556 0.068 0.000 0.367 588 H C 0.325 175.617 175.328 -0.059 0.000 1.162 588 H CA -0.942 55.100 56.048 -0.010 0.000 1.181 588 H CB 0.984 30.742 29.762 -0.007 0.000 1.693 588 H HN 0.303 nan 8.280 nan 0.000 0.538 589 L N 0.407 121.706 121.223 0.128 0.000 2.240 589 L HA 0.282 4.654 4.340 0.053 0.000 0.211 589 L C 0.853 177.749 176.870 0.042 0.000 1.106 589 L CA 0.972 55.812 54.840 0.001 0.000 0.793 589 L CB -0.175 41.873 42.059 -0.018 0.000 0.927 589 L HN 0.784 nan 8.230 nan 0.000 0.446 590 A N -0.526 122.336 122.820 0.069 0.000 2.550 590 A HA 0.447 4.799 4.320 0.053 0.000 0.295 590 A C -1.364 176.093 177.584 -0.211 0.000 1.001 590 A CA -0.434 51.572 52.037 -0.050 0.000 0.660 590 A CB 0.928 19.881 19.000 -0.078 0.000 1.308 590 A HN -0.166 nan 8.150 nan 0.000 0.426 591 V N 0.718 120.466 119.914 -0.278 0.000 2.427 591 V HA 0.861 5.013 4.120 0.053 0.000 0.286 591 V C 0.300 176.148 176.094 -0.410 0.000 1.034 591 V CA 0.351 62.437 62.300 -0.358 0.000 0.893 591 V CB 0.824 32.444 31.823 -0.338 0.000 0.982 591 V HN 2.293 nan 8.190 nan 0.000 0.452 592 A N 7.904 130.368 122.820 -0.593 0.000 2.325 592 A HA 0.948 5.300 4.320 0.053 0.000 0.333 592 A C -2.674 174.490 177.584 -0.701 0.000 1.155 592 A CA -2.046 49.526 52.037 -0.775 0.000 0.814 592 A CB 1.240 19.593 19.000 -1.078 0.000 1.206 592 A HN 0.817 nan 8.150 nan 0.000 0.482 593 P HA 0.085 nan 4.420 nan 0.000 0.276 593 P C -0.633 176.634 177.300 -0.055 0.000 1.230 593 P CA -0.381 62.550 63.100 -0.282 0.000 0.776 593 P CB 0.392 31.950 31.700 -0.236 0.000 0.888 594 N N 1.602 120.362 118.700 0.100 0.000 2.283 594 N HA -0.083 4.689 4.740 0.053 0.000 0.236 594 N C 0.531 176.387 175.510 0.576 0.000 1.252 594 N CA 0.550 53.828 53.050 0.380 0.000 0.856 594 N CB -0.398 38.262 38.487 0.289 0.000 1.099 594 N HN 0.489 nan 8.380 nan 0.000 0.444 595 H N -0.313 118.995 119.070 0.397 0.000 2.790 595 H HA 0.362 4.949 4.556 0.053 0.000 0.358 595 H C -0.077 175.410 175.328 0.265 0.000 1.103 595 H CA -0.333 55.912 56.048 0.328 0.000 1.426 595 H CB 0.628 30.563 29.762 0.287 0.000 1.424 595 H HN 0.573 nan 8.280 nan 0.000 0.599 596 A N 2.677 125.669 122.820 0.286 0.000 2.539 596 A HA 0.400 4.751 4.320 0.053 0.000 0.296 596 A C -0.746 176.914 177.584 0.127 0.000 1.073 596 A CA -0.721 51.396 52.037 0.134 0.000 0.700 596 A CB 1.237 20.114 19.000 -0.206 0.000 1.296 596 A HN 0.459 nan 8.150 nan 0.000 0.405 597 V N 1.746 121.761 119.914 0.169 0.000 2.572 597 V HA 0.392 4.544 4.120 0.053 0.000 0.291 597 V C 0.493 176.598 176.094 0.017 0.000 1.039 597 V CA 0.246 62.638 62.300 0.154 0.000 1.055 597 V CB 0.745 32.757 31.823 0.316 0.000 0.969 597 V HN 1.072 nan 8.190 nan 0.000 0.482 598 V N 2.474 122.353 119.914 -0.058 0.000 2.960 598 V HA 1.074 5.226 4.120 0.053 0.000 0.315 598 V C -0.281 175.745 176.094 -0.113 0.000 1.087 598 V CA -0.339 61.916 62.300 -0.075 0.000 0.982 598 V CB 2.068 33.847 31.823 -0.073 0.000 1.039 598 V HN 1.036 nan 8.190 nan 0.000 0.437 599 S N 1.515 117.165 115.700 -0.083 0.000 2.587 599 S HA 0.610 5.112 4.470 0.053 0.000 0.269 599 S C -0.708 173.850 174.600 -0.070 0.000 1.154 599 S CA -1.172 56.973 58.200 -0.090 0.000 0.824 599 S CB 1.540 64.706 63.200 -0.056 0.000 1.118 599 S HN 0.991 nan 8.310 nan 0.000 0.462 600 R N 1.018 121.474 120.500 -0.074 0.000 2.698 600 R HA 0.181 4.553 4.340 0.053 0.000 0.266 600 R C 1.700 177.974 176.300 -0.042 0.000 1.026 600 R CA 0.646 56.709 56.100 -0.061 0.000 1.102 600 R CB 0.342 30.602 30.300 -0.066 0.000 0.978 600 R HN 0.916 nan 8.270 nan 0.000 0.436 601 S N 1.404 117.086 115.700 -0.030 0.000 2.400 601 S HA -0.191 4.311 4.470 0.053 0.000 0.232 601 S C 1.225 175.809 174.600 -0.026 0.000 1.025 601 S CA 1.532 59.723 58.200 -0.016 0.000 0.993 601 S CB -0.223 62.975 63.200 -0.003 0.000 0.808 601 S HN 0.835 nan 8.310 nan 0.000 0.478 602 D N 0.637 121.010 120.400 -0.044 0.000 2.392 602 D HA -0.100 4.572 4.640 0.053 0.000 0.228 602 D C 1.429 177.664 176.300 -0.108 0.000 1.003 602 D CA 0.384 54.343 54.000 -0.068 0.000 0.917 602 D CB -0.127 40.631 40.800 -0.071 0.000 0.890 602 D HN 0.286 nan 8.370 nan 0.000 0.532 603 R N -0.424 120.030 120.500 -0.077 0.000 2.509 603 R HA 0.328 4.700 4.340 0.053 0.000 0.297 603 R C 1.785 178.094 176.300 0.016 0.000 0.951 603 R CA 0.506 56.569 56.100 -0.062 0.000 1.103 603 R CB 0.280 30.547 30.300 -0.055 0.000 1.283 603 R HN 0.185 nan 8.270 nan 0.000 0.534 604 A N 1.097 123.924 122.820 0.012 0.000 1.933 604 A HA -0.045 4.307 4.320 0.053 0.000 0.218 604 A C 2.203 179.822 177.584 0.058 0.000 1.175 604 A CA 1.817 53.875 52.037 0.035 0.000 0.628 604 A CB -0.263 18.753 19.000 0.026 0.000 0.814 604 A HN 0.245 nan 8.150 nan 0.000 0.444 605 A N -1.427 121.428 122.820 0.058 0.000 1.929 605 A HA -0.159 4.193 4.320 0.053 0.000 0.216 605 A C 2.130 179.779 177.584 0.108 0.000 1.176 605 A CA 1.580 53.662 52.037 0.074 0.000 0.628 605 A CB -0.880 18.160 19.000 0.067 0.000 0.816 605 A HN 0.760 nan 8.150 nan 0.000 0.444 606 H N -0.188 118.889 119.070 0.012 0.000 2.299 606 H HA -0.082 4.506 4.556 0.053 0.000 0.302 606 H C 2.027 177.400 175.328 0.075 0.000 1.078 606 H CA 2.031 58.101 56.048 0.037 0.000 1.323 606 H CB -0.025 29.724 29.762 -0.023 0.000 1.381 606 H HN 0.204 nan 8.280 nan 0.000 0.498 607 V N 1.366 121.311 119.914 0.052 0.000 2.469 607 V HA -0.240 3.912 4.120 0.053 0.000 0.251 607 V C 2.508 178.661 176.094 0.098 0.000 1.064 607 V CA 2.205 64.541 62.300 0.061 0.000 1.066 607 V CB -0.577 31.310 31.823 0.106 0.000 0.667 607 V HN 0.471 nan 8.190 nan 0.000 0.461 608 E N -0.264 119.989 120.200 0.088 0.000 2.047 608 E HA -0.278 4.104 4.350 0.053 0.000 0.191 608 E C 2.360 179.013 176.600 0.088 0.000 0.987 608 E CA 1.440 57.902 56.400 0.104 0.000 0.799 608 E CB -0.198 29.555 29.700 0.087 0.000 0.752 608 E HN 0.655 nan 8.360 nan 0.000 0.449 609 Q N 0.472 120.301 119.800 0.049 0.000 2.061 609 Q HA -0.170 4.202 4.340 0.053 0.000 0.204 609 Q C 2.223 178.263 176.000 0.066 0.000 0.984 609 Q CA 1.955 57.788 55.803 0.050 0.000 0.846 609 Q CB -0.022 28.739 28.738 0.038 0.000 0.902 609 Q HN 0.278 nan 8.270 nan 0.000 0.421 610 V N 1.108 121.027 119.914 0.008 0.000 2.407 610 V HA -0.257 3.895 4.120 0.053 0.000 0.248 610 V C 2.414 178.611 176.094 0.171 0.000 1.055 610 V CA 1.177 63.515 62.300 0.063 0.000 1.049 610 V CB -0.521 31.270 31.823 -0.053 0.000 0.662 610 V HN 0.280 nan 8.190 nan 0.000 0.455 611 L N -0.802 120.539 121.223 0.197 0.000 2.027 611 L HA -0.071 4.301 4.340 0.053 0.000 0.206 611 L C 2.230 179.216 176.870 0.194 0.000 1.074 611 L CA 1.689 56.681 54.840 0.254 0.000 0.745 611 L CB -0.878 41.376 42.059 0.325 0.000 0.898 611 L HN 0.217 nan 8.230 nan 0.000 0.433 612 L N -1.483 119.838 121.223 0.163 0.000 2.042 612 L HA -0.281 4.091 4.340 0.053 0.000 0.210 612 L C 2.638 179.598 176.870 0.150 0.000 1.076 612 L CA 1.478 56.399 54.840 0.135 0.000 0.749 612 L CB -0.722 41.405 42.059 0.113 0.000 0.893 612 L HN 0.378 nan 8.230 nan 0.000 0.432 613 H N -0.408 118.704 119.070 0.070 0.000 2.389 613 H HA -0.126 4.462 4.556 0.053 0.000 0.299 613 H C 2.295 177.665 175.328 0.071 0.000 1.081 613 H CA 1.354 57.432 56.048 0.051 0.000 1.345 613 H CB 0.153 29.941 29.762 0.043 0.000 1.393 613 H HN 0.187 nan 8.280 nan 0.000 0.520 614 Q N 0.194 120.014 119.800 0.033 0.000 2.167 614 Q HA -0.165 4.207 4.340 0.053 0.000 0.202 614 Q C 2.288 178.340 176.000 0.087 0.000 0.970 614 Q CA 1.753 57.634 55.803 0.131 0.000 0.855 614 Q CB -0.198 28.797 28.738 0.427 0.000 0.911 614 Q HN 0.868 nan 8.270 nan 0.000 0.438 615 Q N -0.889 118.924 119.800 0.022 0.000 2.331 615 Q HA 0.117 4.489 4.340 0.053 0.000 0.203 615 Q C 1.640 177.591 176.000 -0.081 0.000 0.944 615 Q CA 0.951 56.717 55.803 -0.061 0.000 0.892 615 Q CB -0.076 28.678 28.738 0.026 0.000 0.983 615 Q HN 0.179 nan 8.270 nan 0.000 0.482 616 A N 0.777 123.555 122.820 -0.071 0.000 2.168 616 A HA 0.075 4.427 4.320 0.053 0.000 0.215 616 A C 1.788 179.259 177.584 -0.187 0.000 1.152 616 A CA 0.645 52.635 52.037 -0.079 0.000 0.716 616 A CB -0.157 18.847 19.000 0.007 0.000 0.794 616 A HN 0.436 nan 8.150 nan 0.000 0.465 617 L N -3.544 117.470 121.223 -0.349 0.000 2.547 617 L HA 0.253 4.625 4.340 0.053 0.000 0.218 617 L C 1.182 177.612 176.870 -0.734 0.000 1.048 617 L CA 0.473 54.934 54.840 -0.631 0.000 0.859 617 L CB 0.101 41.549 42.059 -1.018 0.000 1.128 617 L HN 0.339 nan 8.230 nan 0.000 0.483 618 F N -0.080 119.771 119.950 -0.164 0.000 2.706 618 F HA 0.363 4.922 4.527 0.053 0.000 0.313 618 F C 1.600 177.132 175.800 -0.447 0.000 1.096 618 F CA -0.588 57.274 58.000 -0.230 0.000 1.219 618 F CB -0.294 38.619 39.000 -0.145 0.000 1.051 618 F HN -0.117 nan 8.300 nan 0.000 0.568 619 G N 0.262 108.903 108.800 -0.265 0.000 2.486 619 G HA2 0.017 4.009 3.960 0.053 0.000 0.272 619 G HA3 0.017 4.009 3.960 0.053 0.000 0.272 619 G C 1.187 175.972 174.900 -0.191 0.000 1.426 619 G CA -0.244 44.642 45.100 -0.356 0.000 1.058 619 G HN 0.148 nan 8.290 nan 0.000 0.531 620 K N -0.715 119.677 120.400 -0.014 0.000 2.097 620 K HA -0.043 4.309 4.320 0.053 0.000 0.206 620 K C 1.425 178.005 176.600 -0.034 0.000 1.049 620 K CA 1.407 57.699 56.287 0.007 0.000 0.933 620 K CB -0.171 32.369 32.500 0.066 0.000 0.717 620 K HN 0.502 nan 8.250 nan 0.000 0.442 621 N N 0.164 118.843 118.700 -0.035 0.000 2.275 621 N HA 0.095 4.867 4.740 0.053 0.000 0.236 621 N C -0.326 175.145 175.510 -0.066 0.000 1.154 621 N CA -0.504 52.520 53.050 -0.043 0.000 0.866 621 N CB 1.026 39.496 38.487 -0.027 0.000 1.093 621 N HN 0.135 nan 8.380 nan 0.000 0.515 622 G N 0.855 109.597 108.800 -0.098 0.000 2.559 622 G HA2 -0.100 3.892 3.960 0.053 0.000 0.235 622 G HA3 -0.100 3.892 3.960 0.053 0.000 0.235 622 G C 0.913 175.733 174.900 -0.133 0.000 1.266 622 G CA -0.196 44.818 45.100 -0.143 0.000 0.847 622 G HN 0.228 nan 8.290 nan 0.000 0.583 623 K N 0.894 121.199 120.400 -0.158 0.000 2.113 623 K HA -0.118 4.234 4.320 0.053 0.000 0.208 623 K C 0.912 177.436 176.600 -0.127 0.000 1.047 623 K CA 1.461 57.670 56.287 -0.130 0.000 0.928 623 K CB 0.040 32.456 32.500 -0.139 0.000 0.716 623 K HN 0.408 nan 8.250 nan 0.000 0.446 624 N N -0.092 118.493 118.700 -0.191 0.000 2.200 624 N HA 0.023 4.795 4.740 0.053 0.000 0.224 624 N C 0.990 176.510 175.510 0.017 0.000 1.179 624 N CA -0.035 52.956 53.050 -0.098 0.000 0.877 624 N CB 0.105 38.508 38.487 -0.141 0.000 1.072 624 N HN 0.157 nan 8.380 nan 0.000 0.519 625 c N 2.147 120.726 118.600 -0.035 0.000 4.308 625 c HA 0.060 4.662 4.570 0.053 0.000 0.296 625 c C -0.402 173.673 174.090 -0.026 0.000 1.254 625 c CA 1.045 57.360 56.329 -0.024 0.000 1.824 625 c CB -0.909 41.545 42.510 -0.092 0.000 2.103 625 c HN 0.193 nan 8.230 nan 0.000 0.443 626 P HA -0.065 nan 4.420 nan 0.000 0.216 626 P C 0.987 178.280 177.300 -0.012 0.000 1.153 626 P CA 1.934 65.010 63.100 -0.040 0.000 0.848 626 P CB -0.362 31.316 31.700 -0.037 0.000 0.787 627 D N 0.192 120.594 120.400 0.004 0.000 2.087 627 D HA -0.163 4.509 4.640 0.053 0.000 0.192 627 D C 1.665 177.996 176.300 0.052 0.000 0.993 627 D CA 1.401 55.413 54.000 0.021 0.000 0.828 627 D CB -0.270 40.539 40.800 0.016 0.000 0.968 627 D HN 0.306 nan 8.370 nan 0.000 0.448 628 K N -0.773 119.683 120.400 0.093 0.000 2.167 628 K HA 0.178 4.529 4.320 0.053 0.000 0.214 628 K C 0.422 177.165 176.600 0.238 0.000 1.024 628 K CA -0.008 56.376 56.287 0.162 0.000 0.951 628 K CB 0.623 33.237 32.500 0.191 0.000 0.907 628 K HN 0.083 nan 8.250 nan 0.000 0.459 629 F N 0.360 120.395 119.950 0.142 0.000 2.591 629 F HA 0.365 4.924 4.527 0.054 0.000 0.309 629 F C -1.793 174.029 175.800 0.036 0.000 1.098 629 F CA -1.053 56.964 58.000 0.027 0.000 0.937 629 F CB 1.597 40.523 39.000 -0.124 0.000 1.250 629 F HN 0.005 nan 8.300 nan 0.000 0.447 630 c N 7.146 125.084 118.600 -1.103 0.000 2.316 630 c HA 0.364 4.966 4.570 0.053 0.000 0.324 630 c C 1.651 174.902 174.090 -1.399 0.000 1.226 630 c CA -0.765 55.004 56.329 -0.932 0.000 1.450 630 c CB 0.378 42.598 42.510 -0.483 0.000 2.123 630 c HN 1.060 nan 8.230 nan 0.000 0.454 631 L N 1.349 121.886 121.223 -1.144 0.000 2.064 631 L HA -0.170 4.202 4.340 0.053 0.000 0.216 631 L C 1.205 177.700 176.870 -0.626 0.000 1.077 631 L CA 2.042 56.304 54.840 -0.962 0.000 0.766 631 L CB -0.192 41.050 42.059 -1.361 0.000 0.890 631 L HN 0.673 nan 8.230 nan 0.000 0.435 632 F N -0.422 119.323 119.950 -0.342 0.000 2.730 632 F HA 0.299 4.859 4.527 0.054 0.000 0.295 632 F C 0.460 176.175 175.800 -0.142 0.000 1.143 632 F CA -0.394 57.486 58.000 -0.201 0.000 1.367 632 F CB -0.413 38.465 39.000 -0.202 0.000 0.970 632 F HN -0.145 nan 8.300 nan 0.000 0.514 633 K N -0.016 120.333 120.400 -0.085 0.000 2.426 633 K HA 0.657 5.009 4.320 0.053 0.000 0.251 633 K C -0.038 176.523 176.600 -0.064 0.000 0.941 633 K CA -0.423 55.821 56.287 -0.072 0.000 0.808 633 K CB 1.826 34.244 32.500 -0.136 0.000 1.265 633 K HN -0.075 nan 8.250 nan 0.000 0.432 634 S N 1.030 116.726 115.700 -0.006 0.000 2.565 634 S HA 0.058 4.560 4.470 0.053 0.000 0.207 634 S C -1.247 173.381 174.600 0.046 0.000 0.769 634 S CA -0.425 57.790 58.200 0.025 0.000 0.945 634 S CB -0.994 62.246 63.200 0.066 0.000 1.653 634 S HN 0.741 nan 8.310 nan 0.000 0.509 635 E N -0.091 120.125 120.200 0.027 0.000 2.272 635 E HA -0.261 4.121 4.350 0.053 0.000 0.160 635 E C 0.357 176.996 176.600 0.066 0.000 1.627 635 E CA 0.798 57.219 56.400 0.036 0.000 0.641 635 E CB -2.672 27.049 29.700 0.034 0.000 1.060 635 E HN 0.897 nan 8.360 nan 0.000 0.324 636 T N -0.206 114.387 114.554 0.065 0.000 6.387 636 T HA -0.309 4.073 4.350 0.053 0.000 0.290 636 T C 0.574 175.366 174.700 0.153 0.000 1.901 636 T CA 2.125 64.281 62.100 0.095 0.000 3.035 636 T CB -0.712 68.206 68.868 0.083 0.000 1.917 636 T HN 0.640 nan 8.240 nan 0.000 1.121 637 K N 0.545 121.032 120.400 0.145 0.000 2.358 637 K HA 0.328 4.680 4.320 0.053 0.000 0.197 637 K C 0.634 177.343 176.600 0.181 0.000 1.025 637 K CA 0.303 56.694 56.287 0.173 0.000 1.104 637 K CB 0.165 32.758 32.500 0.155 0.000 0.855 637 K HN 0.588 nan 8.250 nan 0.000 0.531 638 N N 1.911 120.713 118.700 0.169 0.000 2.678 638 N HA -0.201 4.571 4.740 0.053 0.000 0.268 638 N C -1.265 174.364 175.510 0.199 0.000 1.010 638 N CA 0.069 53.233 53.050 0.190 0.000 0.784 638 N CB -0.990 37.630 38.487 0.221 0.000 0.905 638 N HN 0.204 nan 8.380 nan 0.000 0.552 639 L N 0.966 122.295 121.223 0.177 0.000 2.289 639 L HA 0.395 4.767 4.340 0.053 0.000 0.285 639 L C 1.616 178.579 176.870 0.156 0.000 1.049 639 L CA -0.805 54.132 54.840 0.162 0.000 0.804 639 L CB 1.079 43.223 42.059 0.142 0.000 1.195 639 L HN 0.320 nan 8.230 nan 0.000 0.428 640 L N 0.896 122.180 121.223 0.100 0.000 3.530 640 L HA -0.349 4.023 4.340 0.053 0.000 0.357 640 L C -0.292 176.324 176.870 -0.423 0.000 2.051 640 L CA 1.668 56.461 54.840 -0.079 0.000 2.804 640 L CB -1.173 40.866 42.059 -0.033 0.000 1.640 640 L HN 0.433 nan 8.230 nan 0.000 0.757 641 F N -0.771 119.309 119.950 0.217 0.000 2.629 641 F HA 0.464 5.022 4.527 0.052 0.000 0.316 641 F C 0.565 176.451 175.800 0.143 0.000 1.081 641 F CA -0.989 57.129 58.000 0.197 0.000 0.954 641 F CB 0.735 39.848 39.000 0.189 0.000 1.337 641 F HN -0.136 nan 8.300 nan 0.000 0.474 642 N N 1.328 120.193 118.700 0.273 0.000 2.492 642 N HA -0.006 4.766 4.740 0.053 0.000 0.262 642 N C 0.306 175.876 175.510 0.100 0.000 1.202 642 N CA 0.208 53.335 53.050 0.129 0.000 0.926 642 N CB 0.817 39.290 38.487 -0.023 0.000 1.078 642 N HN 0.604 nan 8.380 nan 0.000 0.454 643 D N 0.705 121.155 120.400 0.083 0.000 2.271 643 D HA -0.161 4.511 4.640 0.053 0.000 0.207 643 D C 1.060 177.367 176.300 0.012 0.000 0.983 643 D CA 1.167 55.204 54.000 0.063 0.000 0.878 643 D CB -0.091 40.738 40.800 0.049 0.000 0.920 643 D HN 0.619 nan 8.370 nan 0.000 0.479 644 N N -0.342 118.332 118.700 -0.044 0.000 2.314 644 N HA -0.051 4.720 4.740 0.053 0.000 0.200 644 N C -0.489 174.950 175.510 -0.118 0.000 1.135 644 N CA -0.009 52.994 53.050 -0.078 0.000 0.835 644 N CB -0.448 37.974 38.487 -0.110 0.000 0.989 644 N HN -0.240 nan 8.380 nan 0.000 0.478 645 T N 0.757 115.207 114.554 -0.174 0.000 2.769 645 T HA 0.009 4.391 4.350 0.053 0.000 0.293 645 T C 0.967 175.475 174.700 -0.320 0.000 0.931 645 T CA -0.238 61.638 62.100 -0.372 0.000 1.139 645 T CB 1.552 69.954 68.868 -0.777 0.000 0.881 645 T HN 0.279 nan 8.240 nan 0.000 0.532 646 E N 1.367 121.442 120.200 -0.209 0.000 2.028 646 E HA -0.058 4.324 4.350 0.053 0.000 0.191 646 E C 0.753 177.301 176.600 -0.087 0.000 0.988 646 E CA 0.775 57.116 56.400 -0.098 0.000 0.799 646 E CB 0.252 29.911 29.700 -0.069 0.000 0.755 646 E HN 0.866 nan 8.360 nan 0.000 0.447 647 c N -1.798 116.680 118.600 -0.203 0.000 3.285 647 c HA 0.534 5.136 4.570 0.053 0.000 0.325 647 c C -0.713 173.252 174.090 -0.208 0.000 1.304 647 c CA -1.504 54.756 56.329 -0.115 0.000 1.319 647 c CB 0.085 42.598 42.510 0.004 0.000 1.640 647 c HN 0.147 nan 8.230 nan 0.000 0.477 648 L N 2.687 123.843 121.223 -0.111 0.000 2.367 648 L HA 0.579 4.950 4.340 0.053 0.000 0.275 648 L C 0.842 177.731 176.870 0.032 0.000 1.129 648 L CA 0.210 55.036 54.840 -0.024 0.000 0.839 648 L CB 0.792 42.893 42.059 0.069 0.000 1.133 648 L HN 1.006 nan 8.230 nan 0.000 0.453 649 A N 4.377 127.224 122.820 0.045 0.000 2.324 649 A HA 0.529 4.881 4.320 0.053 0.000 0.330 649 A C -0.314 177.313 177.584 0.070 0.000 1.165 649 A CA -0.826 51.241 52.037 0.049 0.000 0.813 649 A CB 0.800 19.824 19.000 0.040 0.000 1.197 649 A HN 0.701 nan 8.150 nan 0.000 0.484 650 K N 1.203 121.639 120.400 0.060 0.000 2.336 650 K HA 0.189 4.541 4.320 0.053 0.000 0.262 650 K C 0.380 177.024 176.600 0.074 0.000 0.992 650 K CA -0.193 56.133 56.287 0.065 0.000 0.927 650 K CB 0.512 33.043 32.500 0.051 0.000 0.956 650 K HN 0.632 nan 8.250 nan 0.000 0.495 651 L N 0.739 122.013 121.223 0.085 0.000 2.189 651 L HA 0.094 4.466 4.340 0.053 0.000 0.199 651 L C 0.801 177.723 176.870 0.086 0.000 1.074 651 L CA 0.643 55.552 54.840 0.115 0.000 0.783 651 L CB -0.435 41.708 42.059 0.140 0.000 0.955 651 L HN 1.031 nan 8.230 nan 0.000 0.460 652 G N -0.321 108.520 108.800 0.068 0.000 3.285 652 G HA2 0.071 4.063 3.960 0.053 0.000 0.685 652 G HA3 0.071 4.063 3.960 0.053 0.000 0.685 652 G C 0.649 175.581 174.900 0.053 0.000 0.938 652 G CA -0.004 45.126 45.100 0.050 0.000 0.778 652 G HN 0.826 nan 8.290 nan 0.000 0.515 653 G N 2.212 111.038 108.800 0.045 0.000 2.141 653 G HA2 -0.108 3.884 3.960 0.053 0.000 0.231 653 G HA3 -0.108 3.884 3.960 0.053 0.000 0.231 653 G C 0.714 175.644 174.900 0.050 0.000 0.984 653 G CA 0.554 45.679 45.100 0.042 0.000 0.660 653 G HN 2.045 nan 8.290 nan 0.000 0.525 654 R N -0.604 119.929 120.500 0.055 0.000 2.828 654 R HA -0.163 4.209 4.340 0.053 0.000 0.233 654 R C -1.795 174.544 176.300 0.066 0.000 0.821 654 R CA 1.206 57.340 56.100 0.058 0.000 0.563 654 R CB -1.433 28.895 30.300 0.046 0.000 1.117 654 R HN 0.605 nan 8.270 nan 0.000 0.508 655 P HA 0.035 nan 4.420 nan 0.000 0.275 655 P C 0.426 177.786 177.300 0.101 0.000 1.228 655 P CA -0.125 63.036 63.100 0.101 0.000 0.786 655 P CB 0.817 32.617 31.700 0.166 0.000 0.927 656 T N -0.148 114.447 114.554 0.068 0.000 2.732 656 T HA 0.058 4.440 4.350 0.053 0.000 0.287 656 T C 1.303 176.052 174.700 0.082 0.000 0.993 656 T CA -0.100 62.037 62.100 0.062 0.000 0.966 656 T CB -0.113 68.747 68.868 -0.012 0.000 1.047 656 T HN 0.537 nan 8.240 nan 0.000 0.527 657 Y N -0.622 119.735 120.300 0.094 0.000 2.457 657 Y HA 0.251 4.832 4.550 0.052 0.000 0.292 657 Y C 2.067 178.074 175.900 0.177 0.000 1.125 657 Y CA 0.794 58.976 58.100 0.136 0.000 1.254 657 Y CB -0.636 37.871 38.460 0.079 0.000 1.012 657 Y HN 0.701 nan 8.280 nan 0.000 0.555 658 E N 0.651 120.369 120.200 -0.804 0.000 2.158 658 E HA -0.103 4.279 4.350 0.053 0.000 0.191 658 E C 1.788 178.307 176.600 -0.135 0.000 0.982 658 E CA 0.994 57.120 56.400 -0.456 0.000 0.823 658 E CB 0.016 29.436 29.700 -0.467 0.000 0.766 658 E HN 0.674 nan 8.360 nan 0.000 0.468 659 E N 0.069 120.217 120.200 -0.087 0.000 2.076 659 E HA -0.156 4.226 4.350 0.053 0.000 0.190 659 E C 1.723 178.344 176.600 0.035 0.000 0.979 659 E CA 0.563 56.955 56.400 -0.014 0.000 0.807 659 E CB -0.065 29.639 29.700 0.007 0.000 0.761 659 E HN 0.238 nan 8.360 nan 0.000 0.454 660 Y N 1.539 121.849 120.300 0.017 0.000 2.097 660 Y HA -0.232 4.350 4.550 0.054 0.000 0.282 660 Y C 1.931 177.885 175.900 0.090 0.000 1.152 660 Y CA 1.589 59.729 58.100 0.067 0.000 1.136 660 Y CB -0.180 38.343 38.460 0.104 0.000 0.975 660 Y HN -0.059 nan 8.280 nan 0.000 0.498 661 L N 0.108 121.429 121.223 0.164 0.000 2.191 661 L HA 0.038 4.409 4.340 0.053 0.000 0.212 661 L C 1.217 178.133 176.870 0.077 0.000 1.103 661 L CA 0.689 55.632 54.840 0.172 0.000 0.769 661 L CB -1.275 41.026 42.059 0.403 0.000 0.908 661 L HN 0.542 nan 8.230 nan 0.000 0.438 662 G N -0.794 108.019 108.800 0.022 0.000 2.712 662 G HA2 -0.229 3.763 3.960 0.053 0.000 0.686 662 G HA3 -0.229 3.763 3.960 0.053 0.000 0.686 662 G C 0.424 175.350 174.900 0.043 0.000 1.321 662 G CA -0.234 44.871 45.100 0.008 0.000 0.813 662 G HN 0.093 nan 8.290 nan 0.000 0.599 663 T N 0.097 114.661 114.554 0.017 0.000 2.942 663 T HA 0.028 4.410 4.350 0.053 0.000 0.265 663 T C 1.969 176.687 174.700 0.029 0.000 1.062 663 T CA 1.692 63.802 62.100 0.017 0.000 1.139 663 T CB -0.098 68.771 68.868 0.002 0.000 0.883 663 T HN 0.571 nan 8.240 nan 0.000 0.468 664 E N 1.199 121.418 120.200 0.032 0.000 2.026 664 E HA -0.173 4.209 4.350 0.053 0.000 0.206 664 E C 1.849 178.503 176.600 0.090 0.000 1.028 664 E CA 1.526 57.951 56.400 0.042 0.000 0.845 664 E CB -0.889 28.828 29.700 0.028 0.000 0.772 664 E HN 0.562 nan 8.360 nan 0.000 0.462 665 Y N 1.086 121.361 120.300 -0.041 0.000 2.165 665 Y HA -0.198 4.384 4.550 0.054 0.000 0.286 665 Y C 2.392 178.276 175.900 -0.026 0.000 1.155 665 Y CA 1.062 59.138 58.100 -0.039 0.000 1.164 665 Y CB -0.418 38.021 38.460 -0.035 0.000 0.978 665 Y HN -0.133 nan 8.280 nan 0.000 0.513 666 V N -0.151 119.756 119.914 -0.012 0.000 2.515 666 V HA -0.297 3.855 4.120 0.053 0.000 0.250 666 V C 2.437 178.484 176.094 -0.078 0.000 1.058 666 V CA 2.299 64.573 62.300 -0.044 0.000 1.064 666 V CB -1.237 30.640 31.823 0.090 0.000 0.675 666 V HN 0.668 nan 8.190 nan 0.000 0.461 667 T N -1.232 113.296 114.554 -0.043 0.000 2.777 667 T HA -0.095 4.287 4.350 0.053 0.000 0.266 667 T C 1.990 176.639 174.700 -0.086 0.000 1.040 667 T CA 1.319 63.394 62.100 -0.042 0.000 1.141 667 T CB -0.466 68.394 68.868 -0.014 0.000 0.868 667 T HN 0.437 nan 8.240 nan 0.000 0.444 668 A N 2.085 124.845 122.820 -0.100 0.000 1.865 668 A HA 0.033 4.385 4.320 0.053 0.000 0.217 668 A C 2.379 179.836 177.584 -0.212 0.000 1.191 668 A CA 1.729 53.699 52.037 -0.112 0.000 0.623 668 A CB -1.013 17.968 19.000 -0.033 0.000 0.826 668 A HN 0.570 nan 8.150 nan 0.000 0.444 669 I N 0.128 120.449 120.570 -0.415 0.000 2.194 669 I HA -0.317 3.885 4.170 0.053 0.000 0.246 669 I C 2.920 178.791 176.117 -0.411 0.000 1.093 669 I CA 1.163 62.125 61.300 -0.563 0.000 1.355 669 I CB -0.506 36.836 38.000 -1.097 0.000 1.046 669 I HN 0.361 nan 8.210 nan 0.000 0.413 670 A N 1.361 124.018 122.820 -0.272 0.000 1.849 670 A HA -0.271 4.081 4.320 0.053 0.000 0.217 670 A C 2.179 179.736 177.584 -0.045 0.000 1.202 670 A CA 2.328 54.324 52.037 -0.068 0.000 0.629 670 A CB -0.980 18.025 19.000 0.009 0.000 0.834 670 A HN 0.471 nan 8.150 nan 0.000 0.447 671 N N -0.297 118.373 118.700 -0.050 0.000 2.061 671 N HA -0.192 4.580 4.740 0.053 0.000 0.193 671 N C 1.683 177.182 175.510 -0.018 0.000 1.030 671 N CA 1.812 54.845 53.050 -0.028 0.000 0.856 671 N CB -0.555 37.914 38.487 -0.030 0.000 1.023 671 N HN 0.456 nan 8.380 nan 0.000 0.424 672 L N 1.887 123.081 121.223 -0.048 0.000 2.093 672 L HA -0.062 4.310 4.340 0.053 0.000 0.208 672 L C 1.869 178.766 176.870 0.044 0.000 1.085 672 L CA 1.658 56.487 54.840 -0.019 0.000 0.755 672 L CB -0.210 41.796 42.059 -0.089 0.000 0.904 672 L HN -0.064 nan 8.230 nan 0.000 0.435 673 K N -0.133 120.271 120.400 0.006 0.000 2.288 673 K HA -0.120 4.232 4.320 0.053 0.000 0.201 673 K C 1.998 178.638 176.600 0.067 0.000 1.048 673 K CA 0.669 56.986 56.287 0.050 0.000 0.956 673 K CB -0.088 32.431 32.500 0.031 0.000 0.746 673 K HN 0.388 nan 8.250 nan 0.000 0.461 674 K N 0.495 120.924 120.400 0.049 0.000 2.173 674 K HA -0.188 4.164 4.320 0.053 0.000 0.207 674 K C 2.201 178.838 176.600 0.061 0.000 1.046 674 K CA 1.562 57.877 56.287 0.047 0.000 0.929 674 K CB -0.195 32.324 32.500 0.032 0.000 0.720 674 K HN 0.130 nan 8.250 nan 0.000 0.453 675 c N -0.097 118.563 118.600 0.099 0.000 2.496 675 c HA -0.011 4.591 4.570 0.053 0.000 0.281 675 c C 1.846 175.996 174.090 0.100 0.000 1.250 675 c CA 0.079 56.477 56.329 0.114 0.000 1.717 675 c CB -0.402 42.252 42.510 0.241 0.000 2.082 675 c HN 0.361 nan 8.230 nan 0.000 0.472 682 E N 1.263 121.469 120.200 0.010 0.000 2.167 682 E HA 0.733 5.115 4.350 0.053 0.000 0.247 682 E C -0.739 175.854 176.600 -0.011 0.000 0.961 682 E CA 0.193 56.597 56.400 0.007 0.000 0.797 682 E CB 0.806 30.515 29.700 0.014 0.000 1.182 682 E HN 0.469 nan 8.360 nan 0.000 0.437 683 A N 2.506 125.310 122.820 -0.027 0.000 2.593 683 A HA 0.379 4.731 4.320 0.053 0.000 0.290 683 A C -1.015 176.526 177.584 -0.072 0.000 1.126 683 A CA -0.767 51.245 52.037 -0.043 0.000 0.695 683 A CB 1.235 20.211 19.000 -0.040 0.000 1.290 683 A HN 0.610 nan 8.150 nan 0.000 0.414 684 c N 1.308 119.867 118.600 -0.069 0.000 2.576 684 c HA 0.527 5.129 4.570 0.053 0.000 0.401 684 c C 1.948 175.941 174.090 -0.161 0.000 1.314 684 c CA 0.277 56.560 56.329 -0.076 0.000 1.855 684 c CB -0.495 42.014 42.510 -0.002 0.000 2.537 684 c HN 1.479 nan 8.230 nan 0.000 0.578 685 A N 5.238 127.850 122.820 -0.347 0.000 1.958 685 A HA -0.007 4.345 4.320 0.053 0.000 0.221 685 A C 0.676 177.827 177.584 -0.721 0.000 1.178 685 A CA 1.507 53.137 52.037 -0.678 0.000 0.642 685 A CB -0.529 17.817 19.000 -1.090 0.000 0.816 685 A HN 0.863 nan 8.150 nan 0.000 0.453 686 F N 0.000 119.927 119.950 -0.038 0.000 2.286 686 F HA 0.000 4.558 4.527 0.052 0.000 0.279 686 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 686 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574