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 2nwj_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 0.000 175.921 175.900 0.035 0.000 1.272 342 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 342 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 343 T N 2.030 116.431 114.554 -0.255 0.000 3.035 343 T HA 0.094 4.480 4.350 0.059 0.000 0.268 343 T C 0.752 175.635 174.700 0.306 0.000 1.109 343 T CA 0.441 62.586 62.100 0.076 0.000 1.119 343 T CB -0.391 68.441 68.868 -0.059 0.000 0.900 343 T HN 0.317 nan 8.240 nan 0.000 0.503 344 R N 1.138 121.694 120.500 0.093 0.000 2.543 344 R HA -0.002 4.373 4.340 0.059 0.000 0.280 344 R C -0.611 175.750 176.300 0.103 0.000 0.885 344 R CA 0.008 56.146 56.100 0.062 0.000 1.130 344 R CB -0.040 30.275 30.300 0.025 0.000 0.871 344 R HN 0.152 nan 8.270 nan 0.000 0.424 345 V N 4.778 124.728 119.914 0.061 0.000 2.398 345 V HA 0.171 4.327 4.120 0.059 0.000 0.286 345 V C 0.124 176.252 176.094 0.057 0.000 1.026 345 V CA -0.651 61.709 62.300 0.100 0.000 0.868 345 V CB 2.034 33.943 31.823 0.142 0.000 0.982 345 V HN 0.437 nan 8.190 nan 0.000 0.443 346 V N 5.168 125.125 119.914 0.071 0.000 2.334 346 V HA 0.260 4.415 4.120 0.059 0.000 0.267 346 V C -0.021 176.131 176.094 0.098 0.000 1.040 346 V CA -0.545 61.783 62.300 0.047 0.000 0.866 346 V CB 0.920 32.749 31.823 0.009 0.000 1.019 346 V HN 0.836 nan 8.190 nan 0.000 0.468 347 W N 4.756 125.998 121.300 -0.096 0.000 2.303 347 W HA 0.415 5.110 4.660 0.058 0.000 0.334 347 W C -0.297 176.208 176.519 -0.023 0.000 1.197 347 W CA -0.523 56.803 57.345 -0.032 0.000 1.262 347 W CB 1.712 31.164 29.460 -0.015 0.000 1.153 347 W HN 0.554 nan 8.180 nan 0.000 0.596 348 c N 4.927 123.329 118.600 -0.330 0.000 2.281 348 c HA 0.724 5.330 4.570 0.059 0.000 0.323 348 c C 0.196 174.252 174.090 -0.057 0.000 1.270 348 c CA -0.340 55.884 56.329 -0.175 0.000 1.559 348 c CB -0.694 41.660 42.510 -0.260 0.000 2.239 348 c HN 0.566 nan 8.230 nan 0.000 0.488 349 A N 5.211 128.073 122.820 0.068 0.000 2.301 349 A HA 0.674 5.030 4.320 0.059 0.000 0.312 349 A C -0.524 177.065 177.584 0.010 0.000 1.182 349 A CA -0.307 51.796 52.037 0.111 0.000 0.826 349 A CB 0.745 19.834 19.000 0.147 0.000 1.134 349 A HN 0.825 nan 8.150 nan 0.000 0.501 350 V N 2.901 122.813 119.914 -0.004 0.000 2.334 350 V HA 0.618 4.773 4.120 0.059 0.000 0.267 350 V C 0.862 176.918 176.094 -0.062 0.000 1.040 350 V CA 0.916 63.178 62.300 -0.064 0.000 0.866 350 V CB -0.330 31.435 31.823 -0.096 0.000 1.019 350 V HN 1.915 nan 8.190 nan 0.000 0.468 351 G N 7.235 115.994 108.800 -0.067 0.000 2.707 351 G HA2 -0.096 3.900 3.960 0.059 0.000 0.686 351 G HA3 -0.096 3.900 3.960 0.059 0.000 0.686 351 G C -1.553 173.333 174.900 -0.023 0.000 1.315 351 G CA -0.192 44.869 45.100 -0.064 0.000 0.832 351 G HN 0.502 nan 8.290 nan 0.000 0.573 352 P HA -0.067 nan 4.420 nan 0.000 0.218 352 P C 1.186 178.498 177.300 0.021 0.000 1.149 352 P CA 1.820 64.921 63.100 0.000 0.000 0.817 352 P CB 0.142 31.839 31.700 -0.006 0.000 0.785 353 E N 0.321 120.537 120.200 0.026 0.000 2.072 353 E HA -0.124 4.262 4.350 0.059 0.000 0.190 353 E C 2.151 178.795 176.600 0.074 0.000 0.982 353 E CA 0.781 57.211 56.400 0.051 0.000 0.803 353 E CB -0.211 29.523 29.700 0.058 0.000 0.755 353 E HN 0.419 nan 8.360 nan 0.000 0.453 354 E N 0.912 121.157 120.200 0.076 0.000 2.106 354 E HA -0.210 4.175 4.350 0.059 0.000 0.192 354 E C 2.166 178.837 176.600 0.118 0.000 0.984 354 E CA 0.632 57.099 56.400 0.112 0.000 0.806 354 E CB -0.021 29.745 29.700 0.110 0.000 0.750 354 E HN 0.251 nan 8.360 nan 0.000 0.458 355 Q N 1.481 121.328 119.800 0.079 0.000 2.084 355 Q HA -0.224 4.152 4.340 0.059 0.000 0.202 355 Q C 2.216 178.255 176.000 0.066 0.000 0.978 355 Q CA 1.573 57.417 55.803 0.068 0.000 0.844 355 Q CB 0.007 28.765 28.738 0.034 0.000 0.898 355 Q HN 0.040 nan 8.270 nan 0.000 0.426 356 K N 0.594 121.029 120.400 0.059 0.000 2.057 356 K HA -0.221 4.134 4.320 0.059 0.000 0.207 356 K C 2.145 178.789 176.600 0.073 0.000 1.049 356 K CA 1.667 57.985 56.287 0.052 0.000 0.931 356 K CB -0.120 32.410 32.500 0.049 0.000 0.714 356 K HN 0.057 nan 8.250 nan 0.000 0.440 357 K N 0.381 120.850 120.400 0.115 0.000 2.097 357 K HA -0.159 4.196 4.320 0.059 0.000 0.205 357 K C 2.229 178.942 176.600 0.188 0.000 1.050 357 K CA 1.473 57.865 56.287 0.175 0.000 0.938 357 K CB -0.318 32.302 32.500 0.199 0.000 0.718 357 K HN 0.301 nan 8.250 nan 0.000 0.442 358 c N 1.407 120.121 118.600 0.190 0.000 2.425 358 c HA -0.054 4.551 4.570 0.059 0.000 0.277 358 c C 2.547 176.670 174.090 0.055 0.000 1.280 358 c CA 1.064 57.525 56.329 0.220 0.000 1.744 358 c CB -0.721 41.924 42.510 0.225 0.000 1.989 358 c HN 0.563 nan 8.230 nan 0.000 0.491 359 Q N -0.404 119.403 119.800 0.012 0.000 2.170 359 Q HA -0.243 4.133 4.340 0.059 0.000 0.203 359 Q C 2.237 178.162 176.000 -0.125 0.000 0.976 359 Q CA 1.809 57.580 55.803 -0.053 0.000 0.858 359 Q CB -0.173 28.549 28.738 -0.027 0.000 0.907 359 Q HN 0.720 nan 8.270 nan 0.000 0.433 360 Q N -0.485 119.231 119.800 -0.140 0.000 2.079 360 Q HA -0.184 4.191 4.340 0.059 0.000 0.200 360 Q C 1.499 177.110 176.000 -0.648 0.000 0.974 360 Q CA 1.464 57.100 55.803 -0.278 0.000 0.840 360 Q CB -0.202 28.449 28.738 -0.146 0.000 0.898 360 Q HN 0.480 nan 8.270 nan 0.000 0.430 361 W N 0.061 120.732 121.300 -1.050 0.000 2.358 361 W HA -0.101 4.595 4.660 0.060 0.000 0.303 361 W C 2.396 178.501 176.519 -0.691 0.000 1.208 361 W CA 1.525 58.070 57.345 -1.333 0.000 1.274 361 W CB -0.993 28.018 29.460 -0.748 0.000 1.138 361 W HN 0.123 nan 8.180 nan 0.000 0.515 362 S N -0.102 115.372 115.700 -0.376 0.000 2.353 362 S HA -0.325 4.181 4.470 0.059 0.000 0.222 362 S C 2.002 176.451 174.600 -0.252 0.000 1.035 362 S CA 2.038 60.027 58.200 -0.351 0.000 1.025 362 S CB -0.731 62.330 63.200 -0.232 0.000 0.902 362 S HN 0.527 nan 8.310 nan 0.000 0.440 363 Q N 0.000 119.668 119.800 -0.221 0.000 2.045 363 Q HA -0.193 4.183 4.340 0.059 0.000 0.206 363 Q C 2.167 178.082 176.000 -0.143 0.000 0.991 363 Q CA 1.872 57.581 55.803 -0.157 0.000 0.851 363 Q CB -0.260 28.394 28.738 -0.140 0.000 0.911 363 Q HN 0.473 nan 8.270 nan 0.000 0.418 364 Q N -0.098 119.558 119.800 -0.240 0.000 2.291 364 Q HA -0.074 4.301 4.340 0.059 0.000 0.205 364 Q C 2.002 178.056 176.000 0.090 0.000 0.970 364 Q CA 1.428 57.145 55.803 -0.142 0.000 0.876 364 Q CB 0.073 28.567 28.738 -0.407 0.000 0.935 364 Q HN 0.527 nan 8.270 nan 0.000 0.455 365 S N -1.190 114.511 115.700 0.001 0.000 2.593 365 S HA 0.228 4.733 4.470 0.059 0.000 0.217 365 S C 1.246 175.883 174.600 0.062 0.000 0.966 365 S CA 0.420 58.717 58.200 0.161 0.000 0.914 365 S CB 0.106 63.311 63.200 0.008 0.000 0.776 365 S HN 0.405 nan 8.310 nan 0.000 0.523 366 G N 1.672 110.479 108.800 0.012 0.000 2.246 366 G HA2 -0.309 3.687 3.960 0.059 0.000 0.273 366 G HA3 -0.309 3.687 3.960 0.059 0.000 0.273 366 G C 0.235 175.116 174.900 -0.032 0.000 1.055 366 G CA 0.159 45.258 45.100 -0.002 0.000 0.851 366 G HN 0.646 nan 8.290 nan 0.000 0.500 367 Q N -2.395 117.360 119.800 -0.075 0.000 2.480 367 Q HA -0.239 4.136 4.340 0.059 0.000 0.265 367 Q C 1.359 177.305 176.000 -0.090 0.000 1.072 367 Q CA 0.920 56.666 55.803 -0.095 0.000 1.018 367 Q CB -1.070 27.629 28.738 -0.065 0.000 1.433 367 Q HN 0.605 nan 8.270 nan 0.000 0.513 368 N N -0.357 118.293 118.700 -0.084 0.000 2.457 368 N HA 0.011 4.787 4.740 0.059 0.000 0.180 368 N C 0.084 175.520 175.510 -0.123 0.000 1.050 368 N CA 0.754 53.766 53.050 -0.063 0.000 0.906 368 N CB 0.566 39.053 38.487 0.002 0.000 0.968 368 N HN 0.060 nan 8.380 nan 0.000 0.445 369 V N 0.246 120.008 119.914 -0.253 0.000 2.588 369 V HA 0.381 4.536 4.120 0.059 0.000 0.304 369 V C 0.007 175.897 176.094 -0.340 0.000 1.042 369 V CA -0.555 61.503 62.300 -0.403 0.000 0.877 369 V CB 2.180 33.408 31.823 -0.991 0.000 0.996 369 V HN -0.080 nan 8.190 nan 0.000 0.425 370 T N 2.644 117.074 114.554 -0.207 0.000 2.910 370 T HA 0.569 4.954 4.350 0.059 0.000 0.287 370 T C -0.857 173.797 174.700 -0.077 0.000 1.050 370 T CA -0.347 61.672 62.100 -0.135 0.000 1.011 370 T CB 1.727 70.550 68.868 -0.075 0.000 1.195 370 T HN 0.705 nan 8.240 nan 0.000 0.540 371 c N 1.877 120.454 118.600 -0.038 0.000 2.455 371 c HA 0.937 5.543 4.570 0.059 0.000 0.320 371 c C 0.238 174.334 174.090 0.010 0.000 1.226 371 c CA -0.890 55.451 56.329 0.019 0.000 1.569 371 c CB 0.409 42.936 42.510 0.028 0.000 2.200 371 c HN 1.006 nan 8.230 nan 0.000 0.491 372 A N 2.260 125.090 122.820 0.017 0.000 2.374 372 A HA 0.931 5.287 4.320 0.059 0.000 0.317 372 A C -0.381 177.197 177.584 -0.011 0.000 1.094 372 A CA -0.240 51.788 52.037 -0.015 0.000 0.765 372 A CB 1.079 20.054 19.000 -0.042 0.000 1.268 372 A HN 0.813 nan 8.150 nan 0.000 0.438 373 T N 0.626 115.165 114.554 -0.025 0.000 2.893 373 T HA 0.797 5.182 4.350 0.059 0.000 0.291 373 T C -0.313 174.354 174.700 -0.054 0.000 1.028 373 T CA 0.107 62.191 62.100 -0.027 0.000 0.995 373 T CB 1.785 70.646 68.868 -0.012 0.000 1.051 373 T HN 1.543 nan 8.240 nan 0.000 0.470 374 A N 0.757 123.535 122.820 -0.069 0.000 2.566 374 A HA 0.737 5.092 4.320 0.059 0.000 0.292 374 A C 0.822 178.352 177.584 -0.090 0.000 1.112 374 A CA -0.686 51.299 52.037 -0.088 0.000 0.707 374 A CB 1.198 20.127 19.000 -0.119 0.000 1.302 374 A HN 0.648 nan 8.150 nan 0.000 0.409 375 S N -0.229 115.417 115.700 -0.090 0.000 2.461 375 S HA 0.107 4.613 4.470 0.059 0.000 0.228 375 S C 0.880 175.408 174.600 -0.120 0.000 1.005 375 S CA 1.374 59.517 58.200 -0.094 0.000 0.942 375 S CB -0.245 62.910 63.200 -0.075 0.000 0.776 375 S HN 1.285 nan 8.310 nan 0.000 0.514 376 T N -2.713 111.764 114.554 -0.128 0.000 2.864 376 T HA 0.365 4.751 4.350 0.059 0.000 0.299 376 T C 0.777 175.358 174.700 -0.199 0.000 1.166 376 T CA -0.594 61.418 62.100 -0.147 0.000 1.007 376 T CB 1.350 70.157 68.868 -0.100 0.000 1.219 376 T HN -0.178 nan 8.240 nan 0.000 0.506 377 T N 0.991 115.375 114.554 -0.282 0.000 2.746 377 T HA -0.092 4.293 4.350 0.059 0.000 0.267 377 T C 1.357 175.841 174.700 -0.359 0.000 1.039 377 T CA 1.661 63.496 62.100 -0.441 0.000 1.142 377 T CB -0.541 67.736 68.868 -0.984 0.000 0.866 377 T HN 0.686 nan 8.240 nan 0.000 0.444 378 D N 1.198 121.454 120.400 -0.239 0.000 2.123 378 D HA -0.091 4.585 4.640 0.059 0.000 0.196 378 D C 1.931 178.054 176.300 -0.295 0.000 0.992 378 D CA 0.995 54.929 54.000 -0.110 0.000 0.833 378 D CB -0.422 40.468 40.800 0.150 0.000 0.954 378 D HN 0.282 nan 8.370 nan 0.000 0.455 379 D N -0.462 119.800 120.400 -0.231 0.000 2.144 379 D HA -0.098 4.578 4.640 0.059 0.000 0.199 379 D C 2.104 178.241 176.300 -0.271 0.000 0.984 379 D CA 0.449 54.298 54.000 -0.251 0.000 0.834 379 D CB -0.413 40.289 40.800 -0.163 0.000 0.955 379 D HN 0.194 nan 8.370 nan 0.000 0.465 380 c N 0.120 118.570 118.600 -0.250 0.000 2.446 380 c HA -0.091 4.515 4.570 0.059 0.000 0.277 380 c C 2.540 176.468 174.090 -0.270 0.000 1.275 380 c CA -0.053 56.131 56.329 -0.240 0.000 1.727 380 c CB -0.741 41.627 42.510 -0.237 0.000 2.010 380 c HN 0.270 nan 8.230 nan 0.000 0.486 381 I N 0.542 120.933 120.570 -0.299 0.000 2.226 381 I HA -0.136 4.070 4.170 0.059 0.000 0.245 381 I C 2.437 178.346 176.117 -0.348 0.000 1.100 381 I CA 1.445 62.576 61.300 -0.281 0.000 1.374 381 I CB -1.131 36.744 38.000 -0.209 0.000 1.057 381 I HN 0.104 nan 8.210 nan 0.000 0.413 382 V N 0.249 119.854 119.914 -0.515 0.000 2.343 382 V HA -0.243 3.912 4.120 0.059 0.000 0.247 382 V C 2.493 178.424 176.094 -0.272 0.000 1.051 382 V CA 1.427 63.436 62.300 -0.485 0.000 1.036 382 V CB -0.509 30.967 31.823 -0.578 0.000 0.654 382 V HN 0.352 nan 8.190 nan 0.000 0.451 383 L N -0.505 120.577 121.223 -0.236 0.000 2.046 383 L HA -0.161 4.215 4.340 0.059 0.000 0.208 383 L C 2.461 179.242 176.870 -0.149 0.000 1.077 383 L CA 1.214 55.953 54.840 -0.168 0.000 0.747 383 L CB -0.628 41.340 42.059 -0.152 0.000 0.896 383 L HN 0.229 nan 8.230 nan 0.000 0.432 384 V N 0.063 119.875 119.914 -0.170 0.000 2.358 384 V HA -0.273 3.883 4.120 0.059 0.000 0.246 384 V C 2.408 178.435 176.094 -0.112 0.000 1.047 384 V CA 1.478 63.693 62.300 -0.142 0.000 1.035 384 V CB -0.362 31.363 31.823 -0.163 0.000 0.658 384 V HN 0.345 nan 8.190 nan 0.000 0.452 385 L N -0.416 120.732 121.223 -0.124 0.000 2.079 385 L HA -0.199 4.177 4.340 0.059 0.000 0.210 385 L C 2.502 179.329 176.870 -0.073 0.000 1.081 385 L CA 1.644 56.431 54.840 -0.089 0.000 0.752 385 L CB -0.569 41.437 42.059 -0.089 0.000 0.896 385 L HN 0.294 nan 8.230 nan 0.000 0.433 386 K N -0.339 120.008 120.400 -0.088 0.000 2.366 386 K HA 0.030 4.385 4.320 0.059 0.000 0.198 386 K C 1.312 177.878 176.600 -0.056 0.000 1.044 386 K CA 0.698 56.944 56.287 -0.068 0.000 0.973 386 K CB 0.103 32.556 32.500 -0.077 0.000 0.767 386 K HN 0.455 nan 8.250 nan 0.000 0.475 387 G N 1.655 110.418 108.800 -0.061 0.000 2.157 387 G HA2 -0.270 3.725 3.960 0.059 0.000 0.248 387 G HA3 -0.270 3.725 3.960 0.059 0.000 0.248 387 G C 0.414 175.286 174.900 -0.047 0.000 0.979 387 G CA 0.335 45.407 45.100 -0.047 0.000 0.650 387 G HN 0.423 nan 8.290 nan 0.000 0.529 388 E N -0.059 120.105 120.200 -0.060 0.000 2.478 388 E HA 0.503 4.889 4.350 0.059 0.000 0.194 388 E C 1.078 177.643 176.600 -0.060 0.000 1.045 388 E CA 0.684 57.050 56.400 -0.056 0.000 0.868 388 E CB 0.381 30.044 29.700 -0.062 0.000 0.885 388 E HN 0.912 nan 8.360 nan 0.000 0.505 389 A N 0.110 122.886 122.820 -0.074 0.000 2.587 389 A HA 0.334 4.690 4.320 0.059 0.000 0.293 389 A C -0.666 176.867 177.584 -0.086 0.000 1.087 389 A CA -0.736 51.250 52.037 -0.084 0.000 0.692 389 A CB 1.402 20.326 19.000 -0.126 0.000 1.291 389 A HN -0.111 nan 8.150 nan 0.000 0.407 390 D N -0.055 120.299 120.400 -0.076 0.000 2.323 390 D HA 0.443 5.118 4.640 0.059 0.000 0.218 390 D C 0.685 176.909 176.300 -0.127 0.000 0.973 390 D CA 1.778 55.745 54.000 -0.054 0.000 0.890 390 D CB 0.861 41.681 40.800 0.033 0.000 1.011 390 D HN 0.934 nan 8.370 nan 0.000 0.499 391 A N 0.101 122.749 122.820 -0.286 0.000 2.586 391 A HA 0.681 5.036 4.320 0.059 0.000 0.290 391 A C -1.788 175.109 177.584 -1.146 0.000 1.086 391 A CA -0.755 50.970 52.037 -0.519 0.000 0.665 391 A CB 1.085 19.878 19.000 -0.346 0.000 1.279 391 A HN 0.135 nan 8.150 nan 0.000 0.423 392 L N -1.367 119.239 121.223 -1.028 0.000 2.710 392 L HA 0.762 5.137 4.340 0.059 0.000 0.260 392 L C -1.186 175.464 176.870 -0.366 0.000 0.993 392 L CA -0.911 53.296 54.840 -1.055 0.000 0.877 392 L CB 1.907 43.588 42.059 -0.630 0.000 1.461 392 L HN 0.670 nan 8.230 nan 0.000 0.413 393 N N 1.254 119.924 118.700 -0.051 0.000 2.434 393 N HA 0.714 5.489 4.740 0.059 0.000 0.272 393 N C -1.508 174.048 175.510 0.077 0.000 1.040 393 N CA -0.218 52.908 53.050 0.127 0.000 0.956 393 N CB 0.998 39.556 38.487 0.119 0.000 1.108 393 N HN 0.697 nan 8.380 nan 0.000 0.481 394 L N 1.457 122.740 121.223 0.101 0.000 2.354 394 L HA 0.435 4.811 4.340 0.059 0.000 0.269 394 L C -0.046 176.805 176.870 -0.032 0.000 1.005 394 L CA -1.283 53.609 54.840 0.085 0.000 0.819 394 L CB 1.831 43.960 42.059 0.117 0.000 1.311 394 L HN 0.565 nan 8.230 nan 0.000 0.423 395 D N 0.849 121.124 120.400 -0.208 0.000 2.357 395 D HA 0.145 4.821 4.640 0.059 0.000 0.242 395 D C 1.305 177.628 176.300 0.039 0.000 1.153 395 D CA 0.390 54.037 54.000 -0.587 0.000 0.918 395 D CB 1.741 42.283 40.800 -0.430 0.000 1.181 395 D HN 0.607 nan 8.370 nan 0.000 0.435 396 G N 1.641 110.582 108.800 0.236 0.000 2.475 396 G HA2 -0.232 3.764 3.960 0.059 0.000 0.220 396 G HA3 -0.232 3.764 3.960 0.059 0.000 0.220 396 G C 1.378 176.516 174.900 0.396 0.000 1.125 396 G CA 0.739 46.085 45.100 0.410 0.000 0.755 396 G HN 0.628 nan 8.290 nan 0.000 0.565 397 G N -0.253 108.688 108.800 0.234 0.000 2.422 397 G HA2 -0.159 3.836 3.960 0.059 0.000 0.218 397 G HA3 -0.159 3.836 3.960 0.059 0.000 0.218 397 G C 1.569 176.553 174.900 0.140 0.000 1.146 397 G CA 0.907 46.070 45.100 0.105 0.000 0.769 397 G HN 0.440 nan 8.290 nan 0.000 0.547 398 Y N 0.370 120.767 120.300 0.161 0.000 2.395 398 Y HA 0.141 4.728 4.550 0.061 0.000 0.293 398 Y C 2.686 178.659 175.900 0.120 0.000 1.123 398 Y CA -0.609 57.561 58.100 0.117 0.000 1.227 398 Y CB -0.150 38.341 38.460 0.053 0.000 1.012 398 Y HN 0.064 nan 8.280 nan 0.000 0.552 399 I N -0.973 119.782 120.570 0.308 0.000 2.286 399 I HA -0.326 3.879 4.170 0.059 0.000 0.248 399 I C 2.211 178.456 176.117 0.214 0.000 1.115 399 I CA 1.326 62.772 61.300 0.244 0.000 1.392 399 I CB -1.373 36.820 38.000 0.322 0.000 1.065 399 I HN 0.241 nan 8.210 nan 0.000 0.418 400 Y N 2.088 122.487 120.300 0.165 0.000 2.114 400 Y HA -0.282 4.304 4.550 0.061 0.000 0.284 400 Y C 2.757 178.629 175.900 -0.046 0.000 1.143 400 Y CA 2.482 60.654 58.100 0.119 0.000 1.135 400 Y CB -0.504 38.005 38.460 0.082 0.000 0.980 400 Y HN 0.087 nan 8.280 nan 0.000 0.499 401 T N 0.794 115.451 114.554 0.172 0.000 2.652 401 T HA -0.267 4.119 4.350 0.059 0.000 0.267 401 T C 2.090 176.759 174.700 -0.053 0.000 1.039 401 T CA 1.775 63.917 62.100 0.070 0.000 1.153 401 T CB -0.932 68.074 68.868 0.229 0.000 0.863 401 T HN 0.513 nan 8.240 nan 0.000 0.428 402 A N 1.392 124.205 122.820 -0.012 0.000 1.883 402 A HA 0.080 4.435 4.320 0.059 0.000 0.217 402 A C 2.664 180.094 177.584 -0.256 0.000 1.186 402 A CA 1.965 53.962 52.037 -0.068 0.000 0.624 402 A CB -1.435 17.544 19.000 -0.036 0.000 0.822 402 A HN 0.527 nan 8.150 nan 0.000 0.444 403 G N -0.452 108.033 108.800 -0.525 0.000 2.442 403 G HA2 -0.225 3.770 3.960 0.059 0.000 0.219 403 G HA3 -0.225 3.770 3.960 0.059 0.000 0.219 403 G C 1.580 175.830 174.900 -1.084 0.000 1.141 403 G CA 0.991 45.423 45.100 -1.113 0.000 0.763 403 G HN 0.465 nan 8.290 nan 0.000 0.554 404 K N -0.253 119.621 120.400 -0.876 0.000 2.283 404 K HA -0.014 4.341 4.320 0.059 0.000 0.202 404 K C 1.932 178.385 176.600 -0.245 0.000 1.048 404 K CA 0.543 56.546 56.287 -0.473 0.000 0.948 404 K CB -0.272 31.982 32.500 -0.409 0.000 0.742 404 K HN 0.338 nan 8.250 nan 0.000 0.458 405 c N 0.136 118.612 118.600 -0.206 0.000 2.697 405 c HA 0.206 4.811 4.570 0.059 0.000 0.267 405 c C 1.498 175.546 174.090 -0.070 0.000 1.278 405 c CA 0.341 56.626 56.329 -0.074 0.000 1.708 405 c CB -0.719 41.814 42.510 0.038 0.000 1.860 405 c HN 0.733 nan 8.230 nan 0.000 0.589 406 G N 0.488 109.219 108.800 -0.115 0.000 2.176 406 G HA2 -0.189 3.807 3.960 0.059 0.000 0.232 406 G HA3 -0.189 3.807 3.960 0.059 0.000 0.232 406 G C 0.085 174.954 174.900 -0.051 0.000 0.986 406 G CA -0.274 44.791 45.100 -0.059 0.000 0.643 406 G HN 0.468 nan 8.290 nan 0.000 0.522 407 L N 0.990 122.162 121.223 -0.084 0.000 2.436 407 L HA 0.616 4.991 4.340 0.059 0.000 0.265 407 L C 1.132 177.983 176.870 -0.031 0.000 1.168 407 L CA -0.482 54.324 54.840 -0.057 0.000 0.815 407 L CB 1.258 43.274 42.059 -0.072 0.000 1.109 407 L HN 0.321 nan 8.230 nan 0.000 0.462 408 V N 0.009 119.925 119.914 0.004 0.000 2.960 408 V HA 0.617 4.773 4.120 0.059 0.000 0.315 408 V C -2.643 173.463 176.094 0.021 0.000 1.087 408 V CA -2.724 59.602 62.300 0.044 0.000 0.982 408 V CB 1.634 33.493 31.823 0.059 0.000 1.039 408 V HN 0.461 nan 8.190 nan 0.000 0.437 409 P HA 0.284 nan 4.420 nan 0.000 0.268 409 P C 0.288 177.573 177.300 -0.025 0.000 1.204 409 P CA 0.310 63.361 63.100 -0.081 0.000 0.768 409 P CB 1.367 32.970 31.700 -0.162 0.000 0.842 410 V N 3.346 123.254 119.914 -0.011 0.000 3.058 410 V HA 0.250 4.405 4.120 0.059 0.000 0.233 410 V C 0.596 176.735 176.094 0.075 0.000 1.255 410 V CA 0.683 63.016 62.300 0.056 0.000 1.267 410 V CB -0.069 31.816 31.823 0.103 0.000 1.049 410 V HN 0.327 nan 8.190 nan 0.000 0.486 411 L N -0.487 120.789 121.223 0.089 0.000 2.506 411 L HA 0.831 5.207 4.340 0.059 0.000 0.257 411 L C -0.943 175.995 176.870 0.114 0.000 0.964 411 L CA -0.491 54.417 54.840 0.114 0.000 0.836 411 L CB 2.199 44.357 42.059 0.165 0.000 1.384 411 L HN 0.137 nan 8.230 nan 0.000 0.410 412 A N 0.974 123.870 122.820 0.126 0.000 2.337 412 A HA 0.655 5.010 4.320 0.059 0.000 0.331 412 A C -0.677 176.995 177.584 0.147 0.000 1.137 412 A CA -0.541 51.601 52.037 0.175 0.000 0.807 412 A CB 1.078 20.248 19.000 0.283 0.000 1.250 412 A HN 0.725 nan 8.150 nan 0.000 0.468 413 E N 0.664 120.968 120.200 0.174 0.000 2.384 413 E HA 0.090 4.476 4.350 0.059 0.000 0.266 413 E C -0.640 175.964 176.600 0.006 0.000 1.012 413 E CA 0.226 56.656 56.400 0.050 0.000 0.901 413 E CB 0.554 30.298 29.700 0.074 0.000 0.967 413 E HN 0.597 nan 8.360 nan 0.000 0.435 414 N N 2.158 120.800 118.700 -0.096 0.000 2.491 414 N HA 0.111 4.886 4.740 0.059 0.000 0.274 414 N C -1.013 174.413 175.510 -0.140 0.000 1.023 414 N CA -0.478 52.521 53.050 -0.085 0.000 0.902 414 N CB 1.110 39.553 38.487 -0.073 0.000 1.267 414 N HN 0.281 nan 8.380 nan 0.000 0.503 415 R N 2.899 123.328 120.500 -0.118 0.000 2.390 415 R HA 0.150 4.526 4.340 0.059 0.000 0.291 415 R C -0.346 175.885 176.300 -0.115 0.000 1.070 415 R CA -0.355 55.663 56.100 -0.137 0.000 1.014 415 R CB 0.586 30.803 30.300 -0.138 0.000 1.007 415 R HN 0.428 nan 8.270 nan 0.000 0.466 416 K N 2.583 122.913 120.400 -0.118 0.000 2.264 416 K HA -0.092 4.263 4.320 0.059 0.000 0.262 416 K C -0.336 176.207 176.600 -0.094 0.000 1.247 416 K CA 0.646 56.875 56.287 -0.096 0.000 1.248 416 K CB -0.029 32.416 32.500 -0.092 0.000 0.825 416 K HN 0.394 nan 8.250 nan 0.000 0.468 417 S N 1.665 117.319 115.700 -0.077 0.000 2.647 417 S HA 0.164 4.670 4.470 0.059 0.000 0.300 417 S C 0.758 175.329 174.600 -0.048 0.000 1.129 417 S CA -0.844 57.311 58.200 -0.074 0.000 1.029 417 S CB 1.668 64.826 63.200 -0.070 0.000 1.007 417 S HN 0.442 nan 8.310 nan 0.000 0.484 418 S N 3.315 118.985 115.700 -0.051 0.000 2.465 418 S HA -0.010 4.496 4.470 0.059 0.000 0.241 418 S C 0.919 175.514 174.600 -0.009 0.000 1.000 418 S CA 0.881 59.061 58.200 -0.033 0.000 0.964 418 S CB -0.143 63.032 63.200 -0.042 0.000 0.763 418 S HN 0.607 nan 8.310 nan 0.000 0.512 419 K N 1.165 121.568 120.400 0.005 0.000 2.355 419 K HA 0.086 4.441 4.320 0.059 0.000 0.270 419 K C -0.388 176.297 176.600 0.142 0.000 1.003 419 K CA 0.242 56.554 56.287 0.041 0.000 0.957 419 K CB 0.107 32.639 32.500 0.053 0.000 0.939 419 K HN 0.273 nan 8.250 nan 0.000 0.482 420 H N -0.063 118.989 119.070 -0.029 0.000 3.140 420 H HA -0.144 4.447 4.556 0.058 0.000 0.359 420 H C 0.969 176.284 175.328 -0.022 0.000 1.304 420 H CA 0.521 56.555 56.048 -0.022 0.000 1.246 420 H CB -1.539 28.211 29.762 -0.020 0.000 1.541 420 H HN 0.774 nan 8.280 nan 0.000 0.449 421 S N 0.104 115.811 115.700 0.012 0.000 2.093 421 S HA -0.343 4.163 4.470 0.059 0.000 0.478 421 S C 1.697 176.306 174.600 0.015 0.000 0.965 421 S CA 2.047 60.248 58.200 0.002 0.000 2.887 421 S CB -0.292 62.899 63.200 -0.016 0.000 2.067 421 S HN 0.642 nan 8.310 nan 0.000 0.521 422 S N 0.437 116.146 115.700 0.015 0.000 2.661 422 S HA 0.374 4.880 4.470 0.059 0.000 0.245 422 S C -0.482 174.133 174.600 0.025 0.000 1.117 422 S CA -0.532 57.677 58.200 0.015 0.000 1.091 422 S CB -0.186 63.016 63.200 0.004 0.000 0.887 422 S HN 0.393 nan 8.310 nan 0.000 0.491 423 L N 3.265 124.517 121.223 0.048 0.000 2.638 423 L HA 0.302 4.677 4.340 0.059 0.000 0.273 423 L C 0.018 176.908 176.870 0.034 0.000 1.147 423 L CA 0.170 55.043 54.840 0.055 0.000 0.941 423 L CB -0.281 41.843 42.059 0.108 0.000 1.251 423 L HN 0.182 nan 8.230 nan 0.000 0.479 424 D N 3.610 124.021 120.400 0.018 0.000 2.586 424 D HA -0.136 4.539 4.640 0.059 0.000 0.234 424 D C 1.478 177.777 176.300 -0.001 0.000 1.132 424 D CA 0.763 54.767 54.000 0.007 0.000 0.860 424 D CB 0.667 41.471 40.800 0.005 0.000 1.159 424 D HN 0.890 nan 8.370 nan 0.000 0.490 425 c N 3.219 121.813 118.600 -0.011 0.000 2.246 425 c HA -0.358 4.248 4.570 0.059 0.000 0.229 425 c C 2.630 176.706 174.090 -0.023 0.000 1.017 425 c CA 1.805 58.119 56.329 -0.026 0.000 1.876 425 c CB -1.224 41.264 42.510 -0.037 0.000 1.874 425 c HN 0.667 nan 8.230 nan 0.000 0.387 426 V N 0.367 120.276 119.914 -0.008 0.000 2.720 426 V HA -0.127 4.028 4.120 0.059 0.000 0.256 426 V C 1.918 178.016 176.094 0.007 0.000 1.082 426 V CA 2.228 64.530 62.300 0.004 0.000 1.101 426 V CB -0.487 31.346 31.823 0.016 0.000 0.693 426 V HN 0.670 nan 8.190 nan 0.000 0.479 427 L N -1.209 120.014 121.223 0.000 0.000 2.664 427 L HA 0.235 4.611 4.340 0.059 0.000 0.233 427 L C 1.336 178.190 176.870 -0.027 0.000 1.113 427 L CA -0.008 54.833 54.840 0.000 0.000 0.896 427 L CB 0.090 42.156 42.059 0.012 0.000 1.163 427 L HN 0.124 nan 8.230 nan 0.000 0.497 428 R N 2.867 123.337 120.500 -0.050 0.000 2.442 428 R HA 0.162 4.538 4.340 0.059 0.000 0.291 428 R C -2.277 173.914 176.300 -0.181 0.000 1.069 428 R CA -1.426 54.596 56.100 -0.132 0.000 1.022 428 R CB 0.612 30.858 30.300 -0.091 0.000 0.976 428 R HN -0.139 nan 8.270 nan 0.000 0.443 429 P HA 0.037 nan 4.420 nan 0.000 0.275 429 P C -0.597 176.597 177.300 -0.178 0.000 1.228 429 P CA -0.252 62.712 63.100 -0.227 0.000 0.786 429 P CB 1.022 32.556 31.700 -0.277 0.000 0.927 430 T N -1.170 113.340 114.554 -0.073 0.000 2.899 430 T HA 0.182 4.568 4.350 0.059 0.000 0.295 430 T C 0.755 175.417 174.700 -0.064 0.000 1.033 430 T CA -0.281 61.795 62.100 -0.040 0.000 1.084 430 T CB 0.819 69.709 68.868 0.037 0.000 0.979 430 T HN 0.405 nan 8.240 nan 0.000 0.532 431 E N 0.453 120.622 120.200 -0.053 0.000 2.511 431 E HA 0.407 4.793 4.350 0.059 0.000 0.209 431 E C 1.046 177.599 176.600 -0.080 0.000 0.986 431 E CA -0.055 56.307 56.400 -0.063 0.000 0.974 431 E CB 0.466 30.136 29.700 -0.051 0.000 1.030 431 E HN 1.125 nan 8.360 nan 0.000 0.490 432 G N 1.234 110.004 108.800 -0.049 0.000 2.796 432 G HA2 -0.245 3.751 3.960 0.059 0.000 0.571 432 G HA3 -0.245 3.751 3.960 0.059 0.000 0.571 432 G C -0.805 174.087 174.900 -0.012 0.000 1.370 432 G CA -0.324 44.732 45.100 -0.073 0.000 0.856 432 G HN 0.223 nan 8.290 nan 0.000 0.538 433 Y N -2.455 117.767 120.300 -0.129 0.000 2.570 433 Y HA 0.812 5.395 4.550 0.055 0.000 0.345 433 Y C 0.117 175.917 175.900 -0.167 0.000 1.014 433 Y CA -1.869 56.140 58.100 -0.152 0.000 1.063 433 Y CB 1.382 39.750 38.460 -0.153 0.000 1.272 433 Y HN 0.549 nan 8.280 nan 0.000 0.477 434 L N 3.237 124.456 121.223 -0.006 0.000 2.260 434 L HA 0.626 5.002 4.340 0.059 0.000 0.289 434 L C 0.182 177.084 176.870 0.054 0.000 1.057 434 L CA -0.921 53.859 54.840 -0.100 0.000 0.811 434 L CB 0.981 42.962 42.059 -0.129 0.000 1.184 434 L HN 0.902 nan 8.230 nan 0.000 0.429 435 A N 4.657 127.492 122.820 0.024 0.000 2.409 435 A HA 0.595 4.950 4.320 0.059 0.000 0.267 435 A C -0.049 177.633 177.584 0.163 0.000 1.127 435 A CA -0.366 51.751 52.037 0.134 0.000 0.795 435 A CB 0.573 19.618 19.000 0.074 0.000 1.061 435 A HN 0.582 nan 8.150 nan 0.000 0.502 436 V N -0.949 119.085 119.914 0.200 0.000 3.141 436 V HA 0.962 5.117 4.120 0.059 0.000 0.312 436 V C -0.041 176.202 176.094 0.249 0.000 1.157 436 V CA -0.564 61.855 62.300 0.197 0.000 1.041 436 V CB 1.562 33.476 31.823 0.152 0.000 1.071 436 V HN 1.624 nan 8.190 nan 0.000 0.441 437 A N 1.666 124.625 122.820 0.232 0.000 2.304 437 A HA 0.858 5.214 4.320 0.059 0.000 0.314 437 A C -0.681 176.955 177.584 0.086 0.000 1.187 437 A CA -0.606 51.532 52.037 0.169 0.000 0.810 437 A CB 1.183 20.430 19.000 0.411 0.000 1.183 437 A HN 1.370 nan 8.150 nan 0.000 0.487 438 V N 3.230 123.146 119.914 0.004 0.000 2.555 438 V HA 0.716 4.871 4.120 0.059 0.000 0.302 438 V C 0.237 176.379 176.094 0.080 0.000 1.038 438 V CA -0.467 61.893 62.300 0.100 0.000 0.887 438 V CB 1.185 33.116 31.823 0.181 0.000 0.991 438 V HN 1.110 nan 8.190 nan 0.000 0.434 439 V N 0.979 120.980 119.914 0.143 0.000 3.158 439 V HA 0.748 4.904 4.120 0.059 0.000 0.311 439 V C -0.688 175.475 176.094 0.116 0.000 1.181 439 V CA -1.190 61.163 62.300 0.089 0.000 1.054 439 V CB 2.293 34.140 31.823 0.040 0.000 1.085 439 V HN 0.627 nan 8.190 nan 0.000 0.446 440 K N 1.351 121.738 120.400 -0.022 0.000 2.205 440 K HA 0.330 4.686 4.320 0.059 0.000 0.279 440 K C 0.797 177.321 176.600 -0.128 0.000 1.027 440 K CA -0.303 55.870 56.287 -0.190 0.000 0.932 440 K CB 1.562 33.927 32.500 -0.226 0.000 1.032 440 K HN 0.835 nan 8.250 nan 0.000 0.466 441 K N 2.193 122.494 120.400 -0.165 0.000 2.063 441 K HA -0.163 4.193 4.320 0.059 0.000 0.208 441 K C 1.495 178.046 176.600 -0.082 0.000 1.048 441 K CA 1.589 57.823 56.287 -0.089 0.000 0.928 441 K CB 0.053 32.499 32.500 -0.091 0.000 0.713 441 K HN 0.630 nan 8.250 nan 0.000 0.442 442 A N 1.427 124.177 122.820 -0.116 0.000 2.070 442 A HA -0.136 4.219 4.320 0.059 0.000 0.220 442 A C 1.216 178.761 177.584 -0.066 0.000 1.159 442 A CA 0.973 52.957 52.037 -0.088 0.000 0.656 442 A CB -0.388 18.550 19.000 -0.104 0.000 0.800 442 A HN 0.301 nan 8.150 nan 0.000 0.453 443 N N 1.675 120.335 118.700 -0.066 0.000 3.050 443 N HA 0.101 4.876 4.740 0.059 0.000 0.289 443 N C -0.757 174.738 175.510 -0.025 0.000 1.209 443 N CA 0.060 53.083 53.050 -0.044 0.000 1.154 443 N CB -0.301 38.159 38.487 -0.045 0.000 1.444 443 N HN 0.537 nan 8.380 nan 0.000 0.529 444 E N -0.560 119.627 120.200 -0.022 0.000 2.390 444 E HA 0.305 4.690 4.350 0.059 0.000 0.261 444 E C 1.081 177.680 176.600 -0.001 0.000 1.076 444 E CA 0.243 56.637 56.400 -0.010 0.000 0.905 444 E CB 0.518 30.211 29.700 -0.012 0.000 0.984 444 E HN 0.506 nan 8.360 nan 0.000 0.427 445 G N 1.451 110.256 108.800 0.009 0.000 2.205 445 G HA2 -0.290 3.706 3.960 0.059 0.000 0.261 445 G HA3 -0.290 3.706 3.960 0.059 0.000 0.261 445 G C -0.054 174.860 174.900 0.023 0.000 0.980 445 G CA 0.241 45.350 45.100 0.015 0.000 0.632 445 G HN 0.379 nan 8.290 nan 0.000 0.533 446 L N 2.785 124.023 121.223 0.024 0.000 2.313 446 L HA 0.719 5.094 4.340 0.059 0.000 0.282 446 L C 0.772 177.682 176.870 0.067 0.000 1.092 446 L CA 0.733 55.594 54.840 0.036 0.000 0.831 446 L CB 0.842 42.917 42.059 0.027 0.000 1.159 446 L HN 0.643 nan 8.230 nan 0.000 0.442 447 T N 0.901 115.507 114.554 0.087 0.000 2.804 447 T HA 0.179 4.564 4.350 0.059 0.000 0.290 447 T C 0.648 175.465 174.700 0.197 0.000 1.099 447 T CA -0.565 61.623 62.100 0.145 0.000 1.011 447 T CB 0.313 69.262 68.868 0.136 0.000 1.291 447 T HN 0.713 nan 8.240 nan 0.000 0.523 448 W N 1.198 122.558 121.300 0.100 0.000 2.350 448 W HA -0.133 4.551 4.660 0.041 0.000 0.289 448 W C 0.737 177.339 176.519 0.138 0.000 1.215 448 W CA 1.488 58.914 57.345 0.135 0.000 1.236 448 W CB -0.328 29.194 29.460 0.103 0.000 1.130 448 W HN 0.632 nan 8.180 nan 0.000 0.541 449 N N 0.219 119.003 118.700 0.140 0.000 2.461 449 N HA -0.082 4.694 4.740 0.059 0.000 0.188 449 N C 0.866 176.375 175.510 -0.001 0.000 1.134 449 N CA 1.310 54.392 53.050 0.054 0.000 0.878 449 N CB 0.024 38.581 38.487 0.118 0.000 0.972 449 N HN 0.098 nan 8.380 nan 0.000 0.456 450 S N -0.847 114.848 115.700 -0.008 0.000 2.809 450 S HA 0.317 4.822 4.470 0.059 0.000 0.248 450 S C 1.191 175.758 174.600 -0.055 0.000 1.071 450 S CA -0.474 57.708 58.200 -0.031 0.000 1.059 450 S CB -0.345 62.852 63.200 -0.006 0.000 0.923 450 S HN 0.055 nan 8.310 nan 0.000 0.516 451 L N 0.615 121.796 121.223 -0.070 0.000 2.240 451 L HA 0.207 4.583 4.340 0.059 0.000 0.211 451 L C 1.407 178.076 176.870 -0.336 0.000 1.106 451 L CA 0.513 55.345 54.840 -0.013 0.000 0.793 451 L CB -0.176 41.966 42.059 0.138 0.000 0.927 451 L HN 0.329 nan 8.230 nan 0.000 0.446 452 K N 0.847 120.836 120.400 -0.684 0.000 2.524 452 K HA -0.145 4.211 4.320 0.059 0.000 0.279 452 K C 0.132 176.380 176.600 -0.586 0.000 0.993 452 K CA 0.534 56.093 56.287 -1.213 0.000 1.030 452 K CB 0.312 32.318 32.500 -0.824 0.000 0.891 452 K HN 0.089 nan 8.250 nan 0.000 0.488 453 D N 0.815 120.891 120.400 -0.540 0.000 3.028 453 D HA -0.166 4.510 4.640 0.059 0.000 0.207 453 D C -0.459 175.808 176.300 -0.054 0.000 1.100 453 D CA 1.200 55.073 54.000 -0.212 0.000 0.995 453 D CB -0.341 40.359 40.800 -0.166 0.000 1.108 453 D HN 0.487 nan 8.370 nan 0.000 0.421 454 K N 0.579 120.994 120.400 0.026 0.000 2.209 454 K HA 0.445 4.801 4.320 0.059 0.000 0.238 454 K C 0.834 177.565 176.600 0.218 0.000 1.028 454 K CA -0.290 56.068 56.287 0.118 0.000 0.935 454 K CB 0.868 33.446 32.500 0.131 0.000 1.162 454 K HN -0.004 nan 8.250 nan 0.000 0.485 455 K N 0.957 121.409 120.400 0.087 0.000 2.185 455 K HA 0.273 4.628 4.320 0.059 0.000 0.269 455 K C -0.211 176.302 176.600 -0.146 0.000 0.987 455 K CA -0.437 55.860 56.287 0.017 0.000 0.865 455 K CB 1.391 33.880 32.500 -0.018 0.000 1.090 455 K HN 0.681 nan 8.250 nan 0.000 0.450 456 S N 0.591 116.133 115.700 -0.264 0.000 2.566 456 S HA 0.578 5.083 4.470 0.059 0.000 0.298 456 S C -0.512 173.937 174.600 -0.250 0.000 1.083 456 S CA -0.858 57.048 58.200 -0.491 0.000 0.978 456 S CB 1.115 63.654 63.200 -1.102 0.000 1.073 456 S HN 0.614 nan 8.310 nan 0.000 0.491 457 c N 3.026 121.410 118.600 -0.359 0.000 2.340 457 c HA 0.666 5.271 4.570 0.059 0.000 0.323 457 c C -0.314 173.662 174.090 -0.190 0.000 1.260 457 c CA -0.610 55.614 56.329 -0.175 0.000 1.464 457 c CB -0.303 42.076 42.510 -0.218 0.000 2.156 457 c HN 0.910 nan 8.230 nan 0.000 0.476 458 H N 1.083 120.245 119.070 0.152 0.000 2.622 458 H HA 0.276 4.871 4.556 0.064 0.000 0.363 458 H C 0.914 176.319 175.328 0.128 0.000 1.151 458 H CA -0.075 56.121 56.048 0.246 0.000 1.184 458 H CB 2.050 32.031 29.762 0.365 0.000 1.643 458 H HN 0.717 nan 8.280 nan 0.000 0.531 459 T N 0.297 114.961 114.554 0.183 0.000 2.652 459 T HA 0.076 4.461 4.350 0.059 0.000 0.267 459 T C 0.861 175.494 174.700 -0.112 0.000 1.039 459 T CA 0.883 62.937 62.100 -0.077 0.000 1.153 459 T CB 0.117 68.846 68.868 -0.232 0.000 0.863 459 T HN 0.697 nan 8.240 nan 0.000 0.428 460 A N -0.299 122.535 122.820 0.024 0.000 2.599 460 A HA 0.594 4.949 4.320 0.059 0.000 0.294 460 A C -0.663 176.866 177.584 -0.092 0.000 1.055 460 A CA -0.834 51.230 52.037 0.046 0.000 0.683 460 A CB 1.040 20.133 19.000 0.156 0.000 1.278 460 A HN 0.292 nan 8.150 nan 0.000 0.412 461 V N 2.046 121.757 119.914 -0.338 0.000 2.901 461 V HA 0.248 4.403 4.120 0.059 0.000 0.307 461 V C 0.892 176.631 176.094 -0.593 0.000 1.084 461 V CA 1.931 63.646 62.300 -0.975 0.000 1.184 461 V CB 0.594 31.834 31.823 -0.972 0.000 0.941 461 V HN 1.108 nan 8.190 nan 0.000 0.493 462 D N 0.708 120.709 120.400 -0.665 0.000 2.792 462 D HA -0.152 4.524 4.640 0.059 0.000 0.192 462 D C 0.608 176.769 176.300 -0.232 0.000 1.007 462 D CA 1.305 55.171 54.000 -0.224 0.000 1.020 462 D CB -0.528 40.182 40.800 -0.150 0.000 1.089 462 D HN 0.688 nan 8.370 nan 0.000 0.438 463 R N -0.029 120.359 120.500 -0.188 0.000 2.528 463 R HA 0.466 4.842 4.340 0.059 0.000 0.271 463 R C 1.529 177.884 176.300 0.092 0.000 1.056 463 R CA 0.151 56.136 56.100 -0.193 0.000 1.117 463 R CB 0.540 30.724 30.300 -0.194 0.000 1.085 463 R HN -0.058 nan 8.270 nan 0.000 0.530 464 T N 0.804 115.447 114.554 0.150 0.000 2.701 464 T HA -0.150 4.236 4.350 0.059 0.000 0.263 464 T C 1.661 176.469 174.700 0.181 0.000 1.040 464 T CA 1.729 63.955 62.100 0.210 0.000 1.147 464 T CB -0.047 68.899 68.868 0.130 0.000 0.865 464 T HN 0.721 nan 8.240 nan 0.000 0.426 465 A N 0.930 123.923 122.820 0.289 0.000 1.943 465 A HA 0.405 4.760 4.320 0.059 0.000 0.213 465 A C 2.500 180.269 177.584 0.308 0.000 1.181 465 A CA 1.162 53.384 52.037 0.307 0.000 0.653 465 A CB -0.871 18.425 19.000 0.492 0.000 0.833 465 A HN 0.489 nan 8.150 nan 0.000 0.451 466 G N -2.677 106.305 108.800 0.303 0.000 2.572 466 G HA2 -0.012 3.983 3.960 0.059 0.000 0.216 466 G HA3 -0.012 3.983 3.960 0.059 0.000 0.216 466 G C 1.127 176.306 174.900 0.465 0.000 1.133 466 G CA 0.957 46.272 45.100 0.358 0.000 0.791 466 G HN 0.610 nan 8.290 nan 0.000 0.538 467 W N -0.572 120.770 121.300 0.070 0.000 5.276 467 W HA 0.046 4.743 4.660 0.062 0.000 0.176 467 W C 1.341 177.798 176.519 -0.104 0.000 1.298 467 W CA 0.173 57.499 57.345 -0.031 0.000 2.054 467 W CB -0.362 29.046 29.460 -0.086 0.000 0.717 467 W HN 0.042 nan 8.180 nan 0.000 1.057 468 N N 1.808 120.592 118.700 0.141 0.000 2.061 468 N HA -0.199 4.576 4.740 0.059 0.000 0.193 468 N C 1.556 177.028 175.510 -0.062 0.000 1.030 468 N CA 2.401 55.469 53.050 0.029 0.000 0.856 468 N CB -0.761 37.834 38.487 0.180 0.000 1.023 468 N HN 0.108 nan 8.380 nan 0.000 0.424 469 I N 1.573 122.143 120.570 0.000 0.000 2.133 469 I HA -0.135 4.071 4.170 0.059 0.000 0.238 469 I C -0.600 175.447 176.117 -0.116 0.000 1.074 469 I CA 1.315 62.596 61.300 -0.031 0.000 1.342 469 I CB -2.384 35.610 38.000 -0.010 0.000 1.053 469 I HN 0.097 nan 8.210 nan 0.000 0.404 470 P HA -0.160 nan 4.420 nan 0.000 0.215 470 P C 1.871 178.950 177.300 -0.370 0.000 1.157 470 P CA 1.595 64.526 63.100 -0.282 0.000 0.863 470 P CB -0.125 31.025 31.700 -0.917 0.000 0.787 471 M N -0.564 118.664 119.600 -0.621 0.000 2.229 471 M HA 0.005 4.520 4.480 0.059 0.000 0.264 471 M C 2.433 178.450 176.300 -0.472 0.000 1.063 471 M CA 1.605 56.448 55.300 -0.761 0.000 1.114 471 M CB -2.322 29.381 32.600 -1.495 0.000 1.387 471 M HN -0.003 nan 8.290 nan 0.000 0.420 472 G N 0.208 108.806 108.800 -0.337 0.000 2.421 472 G HA2 -0.147 3.848 3.960 0.059 0.000 0.216 472 G HA3 -0.147 3.848 3.960 0.059 0.000 0.216 472 G C 1.711 176.540 174.900 -0.119 0.000 1.171 472 G CA 0.404 45.394 45.100 -0.183 0.000 0.775 472 G HN 0.399 nan 8.290 nan 0.000 0.543 473 L N 0.340 121.515 121.223 -0.080 0.000 2.083 473 L HA -0.059 4.317 4.340 0.059 0.000 0.209 473 L C 2.772 179.661 176.870 0.031 0.000 1.083 473 L CA 0.456 55.310 54.840 0.024 0.000 0.752 473 L CB -0.258 41.872 42.059 0.118 0.000 0.899 473 L HN 0.137 nan 8.230 nan 0.000 0.433 474 I N -1.001 119.495 120.570 -0.123 0.000 2.286 474 I HA -0.193 4.012 4.170 0.059 0.000 0.245 474 I C 2.562 178.498 176.117 -0.301 0.000 1.104 474 I CA 1.160 62.230 61.300 -0.383 0.000 1.397 474 I CB -0.823 36.672 38.000 -0.841 0.000 1.072 474 I HN 0.031 nan 8.210 nan 0.000 0.417 475 V N 1.278 121.065 119.914 -0.210 0.000 2.287 475 V HA -0.301 3.855 4.120 0.059 0.000 0.248 475 V C 2.339 178.395 176.094 -0.062 0.000 1.053 475 V CA 1.816 64.061 62.300 -0.092 0.000 1.027 475 V CB -0.795 31.019 31.823 -0.015 0.000 0.646 475 V HN 0.469 nan 8.190 nan 0.000 0.447 476 N N -0.352 118.315 118.700 -0.055 0.000 2.018 476 N HA -0.272 4.503 4.740 0.059 0.000 0.196 476 N C 1.936 177.438 175.510 -0.013 0.000 1.043 476 N CA 2.061 55.097 53.050 -0.024 0.000 0.856 476 N CB -0.115 38.364 38.487 -0.015 0.000 1.042 476 N HN 0.597 nan 8.380 nan 0.000 0.423 477 Q N -0.640 119.155 119.800 -0.008 0.000 2.167 477 Q HA -0.081 4.294 4.340 0.059 0.000 0.202 477 Q C 1.910 177.907 176.000 -0.005 0.000 0.970 477 Q CA 1.623 57.436 55.803 0.015 0.000 0.855 477 Q CB -0.012 28.770 28.738 0.074 0.000 0.911 477 Q HN 0.535 nan 8.270 nan 0.000 0.438 478 T N -3.761 110.766 114.554 -0.044 0.000 3.100 478 T HA 0.206 4.591 4.350 0.059 0.000 0.253 478 T C 1.465 176.161 174.700 -0.005 0.000 1.118 478 T CA 0.451 62.543 62.100 -0.014 0.000 1.058 478 T CB 0.295 69.153 68.868 -0.017 0.000 0.953 478 T HN 0.420 nan 8.240 nan 0.000 0.515 479 G N 0.739 109.532 108.800 -0.012 0.000 2.186 479 G HA2 -0.268 3.727 3.960 0.059 0.000 0.266 479 G HA3 -0.268 3.727 3.960 0.059 0.000 0.266 479 G C 0.146 175.044 174.900 -0.004 0.000 0.982 479 G CA 0.542 45.639 45.100 -0.005 0.000 0.670 479 G HN 1.032 nan 8.290 nan 0.000 0.533 480 S N -2.076 113.620 115.700 -0.006 0.000 2.536 480 S HA 0.513 5.018 4.470 0.059 0.000 0.298 480 S C 1.132 175.734 174.600 0.003 0.000 1.083 480 S CA 0.082 58.280 58.200 -0.003 0.000 0.995 480 S CB 1.493 64.694 63.200 0.002 0.000 1.058 480 S HN 0.535 nan 8.310 nan 0.000 0.488 481 c N 3.407 121.999 118.600 -0.014 0.000 2.626 481 c HA 0.383 4.988 4.570 0.059 0.000 0.266 481 c C 1.798 175.782 174.090 -0.178 0.000 1.317 481 c CA 0.316 56.625 56.329 -0.034 0.000 1.716 481 c CB -1.734 40.743 42.510 -0.056 0.000 1.819 481 c HN 0.857 nan 8.230 nan 0.000 0.578 482 A N 0.928 123.681 122.820 -0.110 0.000 2.958 482 A HA 0.275 4.631 4.320 0.059 0.000 0.247 482 A C 1.014 178.577 177.584 -0.035 0.000 1.679 482 A CA -0.319 51.638 52.037 -0.134 0.000 1.345 482 A CB -1.197 17.774 19.000 -0.048 0.000 1.013 482 A HN 0.767 nan 8.150 nan 0.000 0.641 483 F N -0.153 119.807 119.950 0.017 0.000 2.699 483 F HA -0.052 4.512 4.527 0.061 0.000 0.298 483 F C 1.362 177.223 175.800 0.101 0.000 1.154 483 F CA 0.405 58.405 58.000 0.001 0.000 1.457 483 F CB -0.061 38.874 39.000 -0.108 0.000 1.106 483 F HN 0.440 nan 8.300 nan 0.000 0.585 484 D N 0.694 121.223 120.400 0.215 0.000 2.349 484 D HA -0.109 4.566 4.640 0.059 0.000 0.224 484 D C 1.048 177.473 176.300 0.208 0.000 1.029 484 D CA 0.492 54.659 54.000 0.278 0.000 0.879 484 D CB -0.324 40.541 40.800 0.110 0.000 0.906 484 D HN 0.571 nan 8.370 nan 0.000 0.528 485 E N -1.234 119.064 120.200 0.164 0.000 2.511 485 E HA 0.099 4.484 4.350 0.059 0.000 0.209 485 E C 0.950 177.613 176.600 0.104 0.000 0.986 485 E CA -0.420 56.046 56.400 0.110 0.000 0.974 485 E CB 0.112 29.844 29.700 0.053 0.000 1.030 485 E HN 0.068 nan 8.360 nan 0.000 0.490 486 F N 1.020 120.947 119.950 -0.038 0.000 2.051 486 F HA -0.051 4.508 4.527 0.053 0.000 0.296 486 F C 0.476 176.109 175.800 -0.277 0.000 1.122 486 F CA 1.149 59.009 58.000 -0.233 0.000 1.201 486 F CB 0.133 38.875 39.000 -0.431 0.000 0.978 486 F HN -0.195 nan 8.300 nan 0.000 0.472 487 F N 0.466 120.512 119.950 0.159 0.000 2.375 487 F HA 0.195 4.754 4.527 0.052 0.000 0.333 487 F C 1.770 177.592 175.800 0.037 0.000 1.104 487 F CA -0.058 57.976 58.000 0.057 0.000 1.149 487 F CB 0.857 39.997 39.000 0.234 0.000 1.190 487 F HN -0.033 nan 8.300 nan 0.000 0.533 488 S N 1.145 116.952 115.700 0.179 0.000 2.368 488 S HA -0.071 4.434 4.470 0.059 0.000 0.225 488 S C 0.289 174.970 174.600 0.135 0.000 1.030 488 S CA 0.814 59.076 58.200 0.103 0.000 0.999 488 S CB -0.247 62.985 63.200 0.054 0.000 0.844 488 S HN 0.745 nan 8.310 nan 0.000 0.459 489 Q N -0.799 119.101 119.800 0.167 0.000 2.462 489 Q HA 0.737 5.113 4.340 0.059 0.000 0.285 489 Q C -1.607 174.493 176.000 0.167 0.000 1.035 489 Q CA -0.686 55.204 55.803 0.146 0.000 0.799 489 Q CB 2.550 31.342 28.738 0.089 0.000 1.452 489 Q HN 0.314 nan 8.270 nan 0.000 0.404 490 S N -0.187 115.613 115.700 0.166 0.000 2.656 490 S HA 0.547 5.052 4.470 0.059 0.000 0.273 490 S C -1.720 172.981 174.600 0.169 0.000 1.168 490 S CA -0.656 57.653 58.200 0.181 0.000 0.817 490 S CB 1.709 65.090 63.200 0.302 0.000 1.146 490 S HN 0.707 nan 8.310 nan 0.000 0.475 491 c N 2.172 120.891 118.600 0.198 0.000 2.356 491 c HA 0.834 5.439 4.570 0.059 0.000 0.324 491 c C -0.204 174.047 174.090 0.268 0.000 1.167 491 c CA -0.152 56.293 56.329 0.194 0.000 1.420 491 c CB -1.101 41.511 42.510 0.171 0.000 2.036 491 c HN 0.922 nan 8.230 nan 0.000 0.435 492 A N 7.703 130.644 122.820 0.201 0.000 2.893 492 A HA 0.644 4.999 4.320 0.059 0.000 0.333 492 A C -2.783 174.834 177.584 0.055 0.000 1.152 492 A CA -1.115 51.002 52.037 0.133 0.000 0.782 492 A CB 0.190 19.194 19.000 0.008 0.000 1.108 492 A HN 0.689 nan 8.150 nan 0.000 0.469 493 P HA 0.206 nan 4.420 nan 0.000 0.261 493 P C 1.229 178.561 177.300 0.053 0.000 1.173 493 P CA 2.351 65.536 63.100 0.142 0.000 0.760 493 P CB 0.688 32.585 31.700 0.328 0.000 0.783 494 G N 1.400 110.215 108.800 0.024 0.000 2.213 494 G HA2 -0.110 3.886 3.960 0.059 0.000 0.226 494 G HA3 -0.110 3.886 3.960 0.059 0.000 0.226 494 G C 0.450 175.314 174.900 -0.060 0.000 0.992 494 G CA 0.017 45.106 45.100 -0.018 0.000 0.632 494 G HN 0.828 nan 8.290 nan 0.000 0.511 495 A N 0.030 122.810 122.820 -0.067 0.000 2.249 495 A HA 0.586 4.941 4.320 0.059 0.000 0.281 495 A C 0.337 177.925 177.584 0.007 0.000 1.127 495 A CA 0.570 52.580 52.037 -0.045 0.000 0.833 495 A CB 0.195 19.179 19.000 -0.027 0.000 1.140 495 A HN 0.519 nan 8.150 nan 0.000 0.502 496 D N -0.216 120.201 120.400 0.028 0.000 2.382 496 D HA 0.196 4.871 4.640 0.059 0.000 0.259 496 D C -1.647 174.676 176.300 0.039 0.000 1.224 496 D CA -1.602 52.417 54.000 0.031 0.000 0.894 496 D CB 0.832 41.654 40.800 0.036 0.000 1.127 496 D HN 0.046 nan 8.370 nan 0.000 0.487 497 P HA -0.179 nan 4.420 nan 0.000 0.218 497 P C 0.773 178.098 177.300 0.041 0.000 1.146 497 P CA 1.597 64.719 63.100 0.037 0.000 0.813 497 P CB -0.044 31.672 31.700 0.027 0.000 0.778 498 K N -0.719 119.703 120.400 0.037 0.000 2.444 498 K HA 0.122 4.477 4.320 0.059 0.000 0.193 498 K C 0.669 177.296 176.600 0.046 0.000 1.024 498 K CA -0.071 56.239 56.287 0.037 0.000 1.077 498 K CB -0.129 32.389 32.500 0.029 0.000 0.833 498 K HN 0.102 nan 8.250 nan 0.000 0.517 499 S N 1.070 116.803 115.700 0.055 0.000 2.632 499 S HA 0.151 4.657 4.470 0.059 0.000 0.267 499 S C 1.125 175.777 174.600 0.086 0.000 1.276 499 S CA -0.927 57.315 58.200 0.069 0.000 0.998 499 S CB 1.414 64.661 63.200 0.079 0.000 0.953 499 S HN 0.450 nan 8.310 nan 0.000 0.547 500 R N 0.431 120.991 120.500 0.099 0.000 2.193 500 R HA 0.031 4.407 4.340 0.059 0.000 0.229 500 R C 1.655 178.044 176.300 0.150 0.000 1.110 500 R CA 1.028 57.197 56.100 0.116 0.000 0.988 500 R CB -1.000 29.372 30.300 0.120 0.000 0.871 500 R HN 0.639 nan 8.270 nan 0.000 0.458 501 L N 0.227 121.550 121.223 0.167 0.000 2.456 501 L HA -0.078 4.298 4.340 0.059 0.000 0.224 501 L C 1.403 178.364 176.870 0.152 0.000 1.148 501 L CA 0.508 55.465 54.840 0.195 0.000 0.825 501 L CB 0.017 42.205 42.059 0.215 0.000 0.937 501 L HN 0.348 nan 8.230 nan 0.000 0.450 502 c N -1.679 116.993 118.600 0.121 0.000 3.336 502 c HA 0.315 4.921 4.570 0.059 0.000 0.291 502 c C 2.658 176.810 174.090 0.104 0.000 1.363 502 c CA -0.166 56.227 56.329 0.107 0.000 1.737 502 c CB -0.187 42.372 42.510 0.081 0.000 2.274 502 c HN 0.537 nan 8.230 nan 0.000 0.663 503 A N 0.793 123.674 122.820 0.101 0.000 1.986 503 A HA -0.159 4.197 4.320 0.059 0.000 0.220 503 A C 1.702 179.339 177.584 0.089 0.000 1.171 503 A CA 1.794 53.883 52.037 0.087 0.000 0.640 503 A CB -0.312 18.737 19.000 0.081 0.000 0.811 503 A HN 0.451 nan 8.150 nan 0.000 0.451 504 L N -0.754 120.528 121.223 0.099 0.000 2.529 504 L HA 0.131 4.506 4.340 0.059 0.000 0.223 504 L C 0.857 177.843 176.870 0.193 0.000 1.113 504 L CA -0.140 54.757 54.840 0.095 0.000 0.861 504 L CB -0.926 41.148 42.059 0.025 0.000 1.012 504 L HN 0.351 nan 8.230 nan 0.000 0.461 505 c N -0.442 118.280 118.600 0.203 0.000 2.676 505 c HA 0.367 4.972 4.570 0.059 0.000 0.416 505 c C 1.803 176.000 174.090 0.179 0.000 1.299 505 c CA 0.155 56.641 56.329 0.261 0.000 2.048 505 c CB 0.533 43.145 42.510 0.170 0.000 2.713 505 c HN 0.560 nan 8.230 nan 0.000 0.624 506 A N 1.630 124.491 122.820 0.069 0.000 2.324 506 A HA 0.577 4.933 4.320 0.059 0.000 0.220 506 A C 1.113 178.651 177.584 -0.078 0.000 1.209 506 A CA 0.989 52.997 52.037 -0.048 0.000 0.918 506 A CB -0.685 18.183 19.000 -0.221 0.000 0.959 506 A HN 2.082 nan 8.150 nan 0.000 0.507 507 G N 0.805 109.562 108.800 -0.073 0.000 2.642 507 G HA2 -0.085 3.911 3.960 0.059 0.000 0.231 507 G HA3 -0.085 3.911 3.960 0.059 0.000 0.231 507 G C -0.405 174.443 174.900 -0.086 0.000 1.338 507 G CA 0.084 45.150 45.100 -0.057 0.000 0.883 507 G HN 1.019 nan 8.290 nan 0.000 0.570 508 D N -0.431 119.934 120.400 -0.058 0.000 2.466 508 D HA 0.442 5.118 4.640 0.059 0.000 0.262 508 D C 1.420 177.692 176.300 -0.047 0.000 1.177 508 D CA 0.332 54.300 54.000 -0.054 0.000 1.035 508 D CB -0.029 40.750 40.800 -0.035 0.000 1.105 508 D HN 0.670 nan 8.370 nan 0.000 0.551 509 D N -0.892 119.487 120.400 -0.034 0.000 2.244 509 D HA -0.312 4.363 4.640 0.059 0.000 0.197 509 D C 1.198 177.487 176.300 -0.018 0.000 1.006 509 D CA 1.728 55.715 54.000 -0.022 0.000 0.888 509 D CB -0.398 40.397 40.800 -0.008 0.000 0.912 509 D HN 0.514 nan 8.370 nan 0.000 0.452 510 Q N -1.035 118.755 119.800 -0.017 0.000 2.282 510 Q HA 0.269 4.644 4.340 0.059 0.000 0.206 510 Q C 1.301 177.293 176.000 -0.013 0.000 0.878 510 Q CA 0.332 56.128 55.803 -0.012 0.000 0.944 510 Q CB 1.098 29.830 28.738 -0.009 0.000 1.100 510 Q HN 0.542 nan 8.270 nan 0.000 0.509 511 G N 1.104 109.892 108.800 -0.020 0.000 2.199 511 G HA2 -0.271 3.724 3.960 0.059 0.000 0.254 511 G HA3 -0.271 3.724 3.960 0.059 0.000 0.254 511 G C 0.233 175.126 174.900 -0.013 0.000 0.982 511 G CA -0.039 45.051 45.100 -0.015 0.000 0.632 511 G HN 0.254 nan 8.290 nan 0.000 0.529 512 L N 0.152 121.366 121.223 -0.015 0.000 2.466 512 L HA 0.428 4.803 4.340 0.059 0.000 0.257 512 L C 1.073 177.932 176.870 -0.019 0.000 1.189 512 L CA 0.278 55.110 54.840 -0.014 0.000 0.813 512 L CB 0.374 42.425 42.059 -0.014 0.000 1.118 512 L HN 0.132 nan 8.230 nan 0.000 0.471 513 D N -0.185 120.205 120.400 -0.017 0.000 3.012 513 D HA -0.192 4.484 4.640 0.059 0.000 0.222 513 D C 0.281 176.573 176.300 -0.014 0.000 1.167 513 D CA 0.977 54.964 54.000 -0.021 0.000 0.854 513 D CB -0.872 39.907 40.800 -0.034 0.000 1.107 513 D HN 0.468 nan 8.370 nan 0.000 0.421 514 K N -0.319 120.079 120.400 -0.003 0.000 2.491 514 K HA 0.110 4.466 4.320 0.059 0.000 0.279 514 K C 0.965 177.580 176.600 0.026 0.000 1.026 514 K CA 0.774 57.069 56.287 0.012 0.000 1.070 514 K CB 0.195 32.707 32.500 0.021 0.000 0.887 514 K HN 0.434 nan 8.250 nan 0.000 0.481 515 c N 2.416 121.044 118.600 0.047 0.000 4.593 515 c HA -0.181 4.424 4.570 0.059 0.000 0.263 515 c C 0.549 174.665 174.090 0.044 0.000 1.378 515 c CA 0.373 56.741 56.329 0.064 0.000 1.666 515 c CB -2.619 39.927 42.510 0.059 0.000 1.603 515 c HN 0.702 nan 8.230 nan 0.000 0.704 516 V N -0.340 119.580 119.914 0.009 0.000 2.740 516 V HA 0.424 4.579 4.120 0.059 0.000 0.303 516 V C -0.949 175.114 176.094 -0.051 0.000 1.054 516 V CA -0.417 61.865 62.300 -0.029 0.000 1.106 516 V CB 0.644 32.428 31.823 -0.065 0.000 0.957 516 V HN 0.411 nan 8.190 nan 0.000 0.486 517 P HA 0.223 nan 4.420 nan 0.000 0.218 517 P C -0.930 176.012 177.300 -0.598 0.000 1.793 517 P CA 0.120 63.178 63.100 -0.071 0.000 0.941 517 P CB -0.568 31.189 31.700 0.095 0.000 1.919 518 N N -1.708 116.460 118.700 -0.887 0.000 2.853 518 N HA 0.102 4.877 4.740 0.059 0.000 0.258 518 N C 0.637 175.643 175.510 -0.838 0.000 1.444 518 N CA -0.773 51.668 53.050 -1.015 0.000 0.837 518 N CB 0.060 38.298 38.487 -0.414 0.000 1.489 518 N HN -0.206 nan 8.380 nan 0.000 0.529 519 S N -0.896 114.556 115.700 -0.413 0.000 2.537 519 S HA -0.122 4.384 4.470 0.059 0.000 0.240 519 S C 0.974 175.562 174.600 -0.020 0.000 0.981 519 S CA 0.592 58.774 58.200 -0.029 0.000 0.948 519 S CB -0.516 62.739 63.200 0.092 0.000 0.759 519 S HN 0.584 nan 8.310 nan 0.000 0.531 520 K N 0.783 121.131 120.400 -0.086 0.000 2.211 520 K HA 0.005 4.361 4.320 0.059 0.000 0.203 520 K C 0.770 177.343 176.600 -0.046 0.000 1.050 520 K CA 0.945 57.200 56.287 -0.053 0.000 0.945 520 K CB -0.079 32.383 32.500 -0.063 0.000 0.732 520 K HN 0.486 nan 8.250 nan 0.000 0.451 521 E N 2.119 122.295 120.200 -0.039 0.000 2.257 521 E HA -0.037 4.349 4.350 0.059 0.000 0.278 521 E C 0.655 177.242 176.600 -0.021 0.000 1.049 521 E CA 0.165 56.557 56.400 -0.014 0.000 0.876 521 E CB 1.155 30.889 29.700 0.056 0.000 1.035 521 E HN -0.017 nan 8.360 nan 0.000 0.419 522 K N 3.671 123.962 120.400 -0.182 0.000 2.089 522 K HA -0.240 4.115 4.320 0.059 0.000 0.210 522 K C 0.400 176.811 176.600 -0.314 0.000 1.048 522 K CA 1.689 57.763 56.287 -0.355 0.000 0.926 522 K CB -0.142 31.941 32.500 -0.695 0.000 0.714 522 K HN 0.626 nan 8.250 nan 0.000 0.448 523 Y N -0.971 119.334 120.300 0.009 0.000 2.466 523 Y HA 0.089 4.677 4.550 0.062 0.000 0.272 523 Y C 0.164 176.101 175.900 0.062 0.000 1.169 523 Y CA -0.969 57.125 58.100 -0.009 0.000 1.285 523 Y CB -0.784 37.662 38.460 -0.023 0.000 1.078 523 Y HN 0.051 nan 8.280 nan 0.000 0.523 524 Y N 1.631 121.993 120.300 0.103 0.000 2.702 524 Y HA 0.322 4.909 4.550 0.063 0.000 0.336 524 Y C 1.174 177.132 175.900 0.096 0.000 1.235 524 Y CA 1.070 59.225 58.100 0.092 0.000 1.492 524 Y CB -0.009 38.486 38.460 0.058 0.000 1.308 524 Y HN 0.426 nan 8.280 nan 0.000 0.589 525 G N 3.985 112.174 108.800 -1.018 0.000 2.750 525 G HA2 -0.355 3.641 3.960 0.059 0.000 0.228 525 G HA3 -0.355 3.641 3.960 0.059 0.000 0.228 525 G C -0.023 174.737 174.900 -0.234 0.000 1.367 525 G CA 0.138 44.779 45.100 -0.765 0.000 0.871 525 G HN 0.764 nan 8.290 nan 0.000 0.560 526 Y N 0.848 121.116 120.300 -0.055 0.000 2.097 526 Y HA -0.141 4.444 4.550 0.058 0.000 0.282 526 Y C 3.458 179.413 175.900 0.092 0.000 1.152 526 Y CA 3.187 61.300 58.100 0.023 0.000 1.136 526 Y CB -1.234 37.224 38.460 -0.002 0.000 0.975 526 Y HN 0.915 nan 8.280 nan 0.000 0.498 527 T N -2.974 111.760 114.554 0.299 0.000 2.788 527 T HA -0.102 4.283 4.350 0.059 0.000 0.268 527 T C 2.322 177.141 174.700 0.199 0.000 1.044 527 T CA 1.264 63.562 62.100 0.330 0.000 1.139 527 T CB -1.154 67.929 68.868 0.357 0.000 0.867 527 T HN 0.371 nan 8.240 nan 0.000 0.454 528 G N 1.160 110.034 108.800 0.122 0.000 2.402 528 G HA2 0.125 4.121 3.960 0.059 0.000 0.216 528 G HA3 0.125 4.121 3.960 0.059 0.000 0.216 528 G C 1.919 176.870 174.900 0.085 0.000 1.162 528 G CA 0.729 45.878 45.100 0.081 0.000 0.777 528 G HN 0.743 nan 8.290 nan 0.000 0.539 529 A N 0.177 123.046 122.820 0.082 0.000 1.930 529 A HA 0.132 4.487 4.320 0.059 0.000 0.217 529 A C 2.127 179.721 177.584 0.016 0.000 1.175 529 A CA 1.355 53.415 52.037 0.039 0.000 0.627 529 A CB -0.474 18.571 19.000 0.076 0.000 0.815 529 A HN 0.350 nan 8.150 nan 0.000 0.443 530 F N 0.616 120.541 119.950 -0.042 0.000 2.186 530 F HA -0.055 4.502 4.527 0.049 0.000 0.299 530 F C 2.257 177.990 175.800 -0.112 0.000 1.090 530 F CA 1.511 59.487 58.000 -0.040 0.000 1.307 530 F CB -0.261 38.771 39.000 0.053 0.000 1.019 530 F HN 0.233 nan 8.300 nan 0.000 0.489 531 R N -0.505 119.748 120.500 -0.412 0.000 2.096 531 R HA -0.206 4.169 4.340 0.059 0.000 0.235 531 R C 2.600 178.605 176.300 -0.493 0.000 1.127 531 R CA 1.645 57.228 56.100 -0.861 0.000 0.968 531 R CB -1.199 28.337 30.300 -1.273 0.000 0.861 531 R HN 0.507 nan 8.270 nan 0.000 0.440 532 c N 0.584 118.882 118.600 -0.503 0.000 2.413 532 c HA -0.082 4.524 4.570 0.059 0.000 0.277 532 c C 2.478 176.282 174.090 -0.476 0.000 1.265 532 c CA 0.848 56.682 56.329 -0.825 0.000 1.752 532 c CB -1.052 40.968 42.510 -0.817 0.000 1.998 532 c HN 0.665 nan 8.230 nan 0.000 0.489 533 L N 1.974 122.978 121.223 -0.364 0.000 2.068 533 L HA 0.248 4.623 4.340 0.059 0.000 0.204 533 L C 2.678 179.430 176.870 -0.196 0.000 1.076 533 L CA 2.418 57.104 54.840 -0.256 0.000 0.753 533 L CB -1.124 40.813 42.059 -0.204 0.000 0.910 533 L HN 0.283 nan 8.230 nan 0.000 0.439 534 A N -0.568 122.089 122.820 -0.272 0.000 1.940 534 A HA -0.232 4.123 4.320 0.059 0.000 0.219 534 A C 2.067 179.643 177.584 -0.013 0.000 1.176 534 A CA 1.989 53.992 52.037 -0.057 0.000 0.631 534 A CB -0.688 18.331 19.000 0.033 0.000 0.814 534 A HN 0.658 nan 8.150 nan 0.000 0.446 535 E N -0.431 119.726 120.200 -0.071 0.000 2.476 535 E HA 0.017 4.403 4.350 0.059 0.000 0.191 535 E C -0.558 176.002 176.600 -0.068 0.000 1.064 535 E CA 0.191 56.572 56.400 -0.031 0.000 0.866 535 E CB 0.022 29.715 29.700 -0.012 0.000 0.952 535 E HN 0.450 nan 8.360 nan 0.000 0.492 536 D N -0.237 120.100 120.400 -0.105 0.000 2.837 536 D HA -0.167 4.509 4.640 0.059 0.000 0.230 536 D C 0.855 177.086 176.300 -0.114 0.000 1.152 536 D CA 0.366 54.304 54.000 -0.104 0.000 0.736 536 D CB -1.318 39.438 40.800 -0.073 0.000 1.084 536 D HN 0.146 nan 8.370 nan 0.000 0.429 537 V N -0.773 119.035 119.914 -0.177 0.000 2.488 537 V HA 0.078 4.234 4.120 0.059 0.000 0.246 537 V C 1.715 177.704 176.094 -0.175 0.000 1.046 537 V CA 1.853 64.042 62.300 -0.185 0.000 1.053 537 V CB 0.354 31.970 31.823 -0.345 0.000 0.679 537 V HN 0.383 nan 8.190 nan 0.000 0.458 538 G N -1.462 107.210 108.800 -0.213 0.000 2.537 538 G HA2 0.405 4.400 3.960 0.059 0.000 0.308 538 G HA3 0.405 4.400 3.960 0.059 0.000 0.308 538 G C -0.319 174.490 174.900 -0.153 0.000 1.237 538 G CA -0.208 44.784 45.100 -0.181 0.000 0.968 538 G HN 0.065 nan 8.290 nan 0.000 0.481 539 D N -1.131 119.190 120.400 -0.131 0.000 2.271 539 D HA 0.039 4.715 4.640 0.059 0.000 0.206 539 D C 0.566 176.789 176.300 -0.128 0.000 0.967 539 D CA 0.844 54.785 54.000 -0.098 0.000 0.867 539 D CB 1.234 42.006 40.800 -0.047 0.000 0.960 539 D HN 0.141 nan 8.370 nan 0.000 0.509 540 V N -0.144 119.632 119.914 -0.229 0.000 2.971 540 V HA 0.686 4.841 4.120 0.059 0.000 0.309 540 V C -1.773 173.999 176.094 -0.536 0.000 1.130 540 V CA -0.780 61.309 62.300 -0.352 0.000 0.964 540 V CB 2.080 33.659 31.823 -0.407 0.000 1.029 540 V HN 0.041 nan 8.190 nan 0.000 0.427 541 A N 5.345 127.868 122.820 -0.495 0.000 2.343 541 A HA 0.868 5.223 4.320 0.059 0.000 0.316 541 A C -1.367 175.928 177.584 -0.482 0.000 1.104 541 A CA -0.368 51.426 52.037 -0.405 0.000 0.768 541 A CB 1.009 19.960 19.000 -0.082 0.000 1.213 541 A HN 0.736 nan 8.150 nan 0.000 0.456 542 F N 2.993 122.909 119.950 -0.056 0.000 2.303 542 F HA 0.473 5.034 4.527 0.057 0.000 0.368 542 F C 0.743 176.623 175.800 0.135 0.000 1.105 542 F CA -0.231 57.793 58.000 0.040 0.000 1.153 542 F CB 1.164 40.157 39.000 -0.013 0.000 1.362 542 F HN 0.546 nan 8.300 nan 0.000 0.511 543 V N 0.090 120.180 119.914 0.292 0.000 3.703 543 V HA 0.693 4.849 4.120 0.059 0.000 0.306 543 V C -0.797 175.461 176.094 0.274 0.000 1.407 543 V CA -1.236 61.269 62.300 0.341 0.000 0.974 543 V CB 1.866 33.842 31.823 0.255 0.000 1.188 543 V HN 0.434 nan 8.190 nan 0.000 0.477 544 K N -0.458 120.003 120.400 0.102 0.000 2.295 544 K HA 0.515 4.870 4.320 0.059 0.000 0.239 544 K C 0.556 177.129 176.600 -0.046 0.000 0.991 544 K CA -0.091 56.216 56.287 0.034 0.000 0.845 544 K CB 1.759 34.196 32.500 -0.105 0.000 1.197 544 K HN 0.622 nan 8.250 nan 0.000 0.441 545 N N 0.976 119.680 118.700 0.008 0.000 2.094 545 N HA -0.252 4.524 4.740 0.059 0.000 0.191 545 N C 0.729 176.262 175.510 0.038 0.000 1.023 545 N CA 2.309 55.385 53.050 0.044 0.000 0.857 545 N CB -0.113 38.401 38.487 0.046 0.000 1.013 545 N HN 0.644 nan 8.380 nan 0.000 0.426 546 D N -0.950 119.389 120.400 -0.102 0.000 2.149 546 D HA -0.141 4.535 4.640 0.059 0.000 0.198 546 D C 1.522 177.737 176.300 -0.143 0.000 0.990 546 D CA 1.627 55.547 54.000 -0.133 0.000 0.839 546 D CB -0.413 40.238 40.800 -0.249 0.000 0.948 546 D HN 0.435 nan 8.370 nan 0.000 0.460 547 T N 1.294 115.692 114.554 -0.260 0.000 2.684 547 T HA -0.119 4.266 4.350 0.059 0.000 0.267 547 T C 2.399 176.767 174.700 -0.553 0.000 1.036 547 T CA 0.853 62.759 62.100 -0.322 0.000 1.148 547 T CB -0.406 68.296 68.868 -0.278 0.000 0.863 547 T HN 0.006 nan 8.240 nan 0.000 0.436 548 V N -0.168 119.375 119.914 -0.618 0.000 2.287 548 V HA -0.187 3.968 4.120 0.059 0.000 0.248 548 V C 2.181 177.929 176.094 -0.576 0.000 1.053 548 V CA 1.535 63.279 62.300 -0.927 0.000 1.027 548 V CB -0.897 30.581 31.823 -0.575 0.000 0.646 548 V HN 0.554 nan 8.190 nan 0.000 0.447 549 W N 0.537 121.635 121.300 -0.337 0.000 2.358 549 W HA -0.099 4.587 4.660 0.044 0.000 0.303 549 W C 2.513 178.918 176.519 -0.189 0.000 1.208 549 W CA 1.376 58.595 57.345 -0.210 0.000 1.274 549 W CB -0.469 28.897 29.460 -0.157 0.000 1.138 549 W HN 0.253 nan 8.180 nan 0.000 0.515 550 E N -0.501 119.702 120.200 0.005 0.000 2.418 550 E HA -0.091 4.294 4.350 0.059 0.000 0.197 550 E C 0.842 177.400 176.600 -0.069 0.000 1.026 550 E CA 0.577 56.958 56.400 -0.032 0.000 0.862 550 E CB -0.241 29.430 29.700 -0.047 0.000 0.799 550 E HN 0.329 nan 8.360 nan 0.000 0.518 551 N N 0.746 119.367 118.700 -0.131 0.000 2.291 551 N HA 0.040 4.815 4.740 0.059 0.000 0.244 551 N C -0.499 174.977 175.510 -0.056 0.000 1.216 551 N CA 0.245 53.247 53.050 -0.081 0.000 0.879 551 N CB 1.308 39.868 38.487 0.120 0.000 1.167 551 N HN 0.070 nan 8.380 nan 0.000 0.515 552 T N -2.949 111.549 114.554 -0.094 0.000 2.865 552 T HA 0.338 4.724 4.350 0.059 0.000 0.294 552 T C 0.050 174.713 174.700 -0.062 0.000 1.119 552 T CA -0.561 61.504 62.100 -0.059 0.000 1.007 552 T CB 1.541 70.346 68.868 -0.104 0.000 1.225 552 T HN -0.056 nan 8.240 nan 0.000 0.515 553 N N 0.290 118.967 118.700 -0.037 0.000 2.716 553 N HA -0.145 4.630 4.740 0.059 0.000 0.250 553 N C 1.140 176.634 175.510 -0.026 0.000 1.033 553 N CA 2.014 55.046 53.050 -0.031 0.000 0.727 553 N CB -1.495 36.966 38.487 -0.043 0.000 0.950 553 N HN 1.699 nan 8.380 nan 0.000 0.541 554 G N -1.360 107.417 108.800 -0.038 0.000 2.184 554 G HA2 -0.382 3.613 3.960 0.059 0.000 0.264 554 G HA3 -0.382 3.613 3.960 0.059 0.000 0.264 554 G C 0.831 175.704 174.900 -0.044 0.000 0.975 554 G CA 0.525 45.601 45.100 -0.041 0.000 0.642 554 G HN 0.440 nan 8.290 nan 0.000 0.536 555 E N 0.102 120.277 120.200 -0.042 0.000 2.268 555 E HA 0.051 4.436 4.350 0.059 0.000 0.195 555 E C 1.284 177.850 176.600 -0.057 0.000 0.995 555 E CA 1.195 57.575 56.400 -0.033 0.000 0.836 555 E CB 0.090 29.782 29.700 -0.014 0.000 0.763 555 E HN 0.534 nan 8.360 nan 0.000 0.491 556 S N -0.488 115.153 115.700 -0.098 0.000 2.500 556 S HA 0.269 4.774 4.470 0.059 0.000 0.301 556 S C 0.618 175.125 174.600 -0.155 0.000 1.092 556 S CA -0.424 57.693 58.200 -0.139 0.000 1.030 556 S CB 1.392 64.448 63.200 -0.240 0.000 1.031 556 S HN 0.090 nan 8.310 nan 0.000 0.483 557 T N 1.455 115.935 114.554 -0.124 0.000 3.069 557 T HA 0.470 4.855 4.350 0.059 0.000 0.252 557 T C 0.754 175.376 174.700 -0.130 0.000 1.053 557 T CA 0.177 62.214 62.100 -0.105 0.000 0.964 557 T CB -0.065 68.768 68.868 -0.058 0.000 1.005 557 T HN 0.791 nan 8.240 nan 0.000 0.532 558 A N 1.736 124.436 122.820 -0.200 0.000 2.520 558 A HA 0.222 4.578 4.320 0.059 0.000 0.235 558 A C 1.315 178.736 177.584 -0.273 0.000 1.065 558 A CA 0.088 51.995 52.037 -0.217 0.000 0.764 558 A CB -0.227 18.582 19.000 -0.318 0.000 1.002 558 A HN 0.369 nan 8.150 nan 0.000 0.502 559 D N 1.035 121.378 120.400 -0.096 0.000 2.149 559 D HA -0.183 4.492 4.640 0.059 0.000 0.198 559 D C 1.789 178.094 176.300 0.008 0.000 0.990 559 D CA 2.315 56.303 54.000 -0.020 0.000 0.839 559 D CB -0.058 40.786 40.800 0.073 0.000 0.948 559 D HN 0.812 nan 8.370 nan 0.000 0.460 560 W N -0.322 121.010 121.300 0.055 0.000 2.584 560 W HA 0.272 4.964 4.660 0.054 0.000 0.264 560 W C 1.413 177.971 176.519 0.065 0.000 1.264 560 W CA 0.735 58.114 57.345 0.058 0.000 1.306 560 W CB -0.589 28.913 29.460 0.070 0.000 1.110 560 W HN 0.033 nan 8.180 nan 0.000 0.606 561 A N 1.310 123.629 122.820 -0.835 0.000 2.063 561 A HA 0.039 4.395 4.320 0.059 0.000 0.211 561 A C 2.086 179.476 177.584 -0.323 0.000 1.177 561 A CA 0.433 52.001 52.037 -0.781 0.000 0.759 561 A CB -0.322 17.849 19.000 -1.381 0.000 0.857 561 A HN 0.116 nan 8.150 nan 0.000 0.468 562 K N 0.302 120.546 120.400 -0.259 0.000 2.049 562 K HA -0.238 4.118 4.320 0.059 0.000 0.219 562 K C 1.052 177.610 176.600 -0.070 0.000 1.056 562 K CA 1.855 58.062 56.287 -0.133 0.000 0.946 562 K CB -0.258 32.190 32.500 -0.086 0.000 0.723 562 K HN 0.331 nan 8.250 nan 0.000 0.453 563 N N 0.654 119.333 118.700 -0.036 0.000 2.370 563 N HA 0.087 4.862 4.740 0.059 0.000 0.198 563 N C -0.507 175.023 175.510 0.034 0.000 1.156 563 N CA 0.161 53.211 53.050 0.000 0.000 0.839 563 N CB 0.041 38.534 38.487 0.011 0.000 0.989 563 N HN 0.079 nan 8.380 nan 0.000 0.468 564 L N 0.497 121.754 121.223 0.056 0.000 2.349 564 L HA 0.291 4.667 4.340 0.059 0.000 0.275 564 L C 0.690 177.647 176.870 0.146 0.000 1.115 564 L CA -0.256 54.684 54.840 0.167 0.000 0.820 564 L CB 0.823 43.044 42.059 0.270 0.000 1.135 564 L HN -0.154 nan 8.230 nan 0.000 0.445 565 K N 2.901 123.415 120.400 0.190 0.000 2.345 565 K HA 0.311 4.666 4.320 0.059 0.000 0.255 565 K C 0.585 177.306 176.600 0.203 0.000 0.934 565 K CA -0.573 55.781 56.287 0.112 0.000 0.801 565 K CB 1.894 34.418 32.500 0.040 0.000 1.137 565 K HN 0.489 nan 8.250 nan 0.000 0.424 566 R N 1.168 121.703 120.500 0.059 0.000 2.117 566 R HA -0.196 4.179 4.340 0.059 0.000 0.243 566 R C 1.205 177.551 176.300 0.077 0.000 1.143 566 R CA 1.868 57.968 56.100 0.001 0.000 0.968 566 R CB 0.078 30.171 30.300 -0.344 0.000 0.863 566 R HN 0.549 nan 8.270 nan 0.000 0.444 567 E N 0.642 120.852 120.200 0.017 0.000 2.472 567 E HA -0.137 4.249 4.350 0.059 0.000 0.200 567 E C 0.409 177.001 176.600 -0.013 0.000 1.046 567 E CA 0.965 57.366 56.400 0.002 0.000 0.871 567 E CB -0.009 29.682 29.700 -0.015 0.000 0.806 567 E HN 0.196 nan 8.360 nan 0.000 0.533 568 D N -0.785 119.594 120.400 -0.035 0.000 2.340 568 D HA 0.055 4.731 4.640 0.059 0.000 0.220 568 D C -0.573 175.435 176.300 -0.487 0.000 1.039 568 D CA 0.291 54.138 54.000 -0.255 0.000 0.866 568 D CB 0.067 40.657 40.800 -0.350 0.000 0.913 568 D HN 0.118 nan 8.370 nan 0.000 0.523 569 F N 0.184 120.131 119.950 -0.004 0.000 2.561 569 F HA 0.502 5.053 4.527 0.040 0.000 0.321 569 F C 0.673 176.479 175.800 0.009 0.000 1.065 569 F CA -0.955 57.058 58.000 0.022 0.000 0.934 569 F CB 1.714 40.761 39.000 0.079 0.000 1.215 569 F HN -0.523 nan 8.300 nan 0.000 0.471 570 R N 1.879 122.506 120.500 0.213 0.000 2.725 570 R HA 0.585 4.960 4.340 0.059 0.000 0.277 570 R C -1.424 174.963 176.300 0.144 0.000 0.987 570 R CA -0.923 55.257 56.100 0.134 0.000 0.901 570 R CB 2.392 32.741 30.300 0.082 0.000 1.207 570 R HN 0.623 nan 8.270 nan 0.000 0.463 571 L N 2.815 124.111 121.223 0.120 0.000 2.343 571 L HA 0.507 4.883 4.340 0.059 0.000 0.275 571 L C 0.116 177.057 176.870 0.118 0.000 1.056 571 L CA -0.799 54.114 54.840 0.121 0.000 0.804 571 L CB 0.907 43.033 42.059 0.112 0.000 1.203 571 L HN 0.273 nan 8.230 nan 0.000 0.440 572 L N 2.455 123.766 121.223 0.147 0.000 2.255 572 L HA 0.328 4.704 4.340 0.059 0.000 0.289 572 L C -0.418 176.530 176.870 0.130 0.000 1.046 572 L CA -0.507 54.445 54.840 0.186 0.000 0.816 572 L CB 1.106 43.352 42.059 0.313 0.000 1.197 572 L HN 0.698 nan 8.230 nan 0.000 0.427 573 c N 3.215 121.856 118.600 0.069 0.000 2.459 573 c HA 0.195 4.800 4.570 0.059 0.000 0.374 573 c C 2.049 176.075 174.090 -0.106 0.000 1.241 573 c CA -0.777 55.526 56.329 -0.043 0.000 2.352 573 c CB 0.924 43.408 42.510 -0.044 0.000 2.490 573 c HN 0.811 nan 8.230 nan 0.000 0.583 574 L N 1.518 122.567 121.223 -0.290 0.000 2.353 574 L HA -0.112 4.264 4.340 0.059 0.000 0.220 574 L C 1.805 178.558 176.870 -0.195 0.000 1.133 574 L CA 1.304 55.864 54.840 -0.467 0.000 0.798 574 L CB -0.378 41.368 42.059 -0.521 0.000 0.922 574 L HN 0.828 nan 8.230 nan 0.000 0.445 575 D N -0.898 119.447 120.400 -0.092 0.000 2.319 575 D HA 0.049 4.725 4.640 0.059 0.000 0.230 575 D C 1.396 177.723 176.300 0.045 0.000 1.094 575 D CA 0.647 54.635 54.000 -0.020 0.000 0.856 575 D CB 0.078 40.860 40.800 -0.030 0.000 0.915 575 D HN 0.206 nan 8.370 nan 0.000 0.517 576 G N -0.072 108.789 108.800 0.101 0.000 2.176 576 G HA2 -0.282 3.714 3.960 0.059 0.000 0.253 576 G HA3 -0.282 3.714 3.960 0.059 0.000 0.253 576 G C 0.530 175.495 174.900 0.108 0.000 0.979 576 G CA 0.588 45.776 45.100 0.146 0.000 0.641 576 G HN 0.793 nan 8.290 nan 0.000 0.530 577 T N -1.827 112.772 114.554 0.074 0.000 2.881 577 T HA 0.764 5.149 4.350 0.059 0.000 0.278 577 T C 0.097 174.839 174.700 0.070 0.000 0.982 577 T CA -0.541 61.594 62.100 0.059 0.000 0.989 577 T CB 2.044 70.932 68.868 0.033 0.000 1.058 577 T HN 0.448 nan 8.240 nan 0.000 0.529 578 R N 0.603 121.139 120.500 0.060 0.000 2.599 578 R HA 0.645 5.020 4.340 0.059 0.000 0.295 578 R C -0.346 175.986 176.300 0.053 0.000 0.963 578 R CA -0.872 55.267 56.100 0.066 0.000 0.883 578 R CB 1.905 32.242 30.300 0.061 0.000 1.171 578 R HN 0.591 nan 8.270 nan 0.000 0.450 579 K N 2.084 122.520 120.400 0.060 0.000 2.466 579 K HA 0.495 4.850 4.320 0.059 0.000 0.260 579 K C -2.749 173.892 176.600 0.069 0.000 1.011 579 K CA -2.200 54.120 56.287 0.056 0.000 0.871 579 K CB 2.115 34.646 32.500 0.052 0.000 1.404 579 K HN 0.211 nan 8.250 nan 0.000 0.450 580 P HA -0.042 nan 4.420 nan 0.000 0.271 580 P C 0.999 178.357 177.300 0.096 0.000 1.218 580 P CA -0.215 62.928 63.100 0.070 0.000 0.780 580 P CB 0.598 32.336 31.700 0.064 0.000 0.901 581 V N 0.715 120.670 119.914 0.070 0.000 2.688 581 V HA -0.217 3.939 4.120 0.059 0.000 0.256 581 V C 1.611 177.875 176.094 0.283 0.000 1.084 581 V CA 2.403 64.764 62.300 0.102 0.000 1.103 581 V CB -2.395 29.386 31.823 -0.069 0.000 0.688 581 V HN 0.621 nan 8.190 nan 0.000 0.480 582 T N -1.993 112.728 114.554 0.278 0.000 3.025 582 T HA -0.081 4.305 4.350 0.059 0.000 0.270 582 T C 1.460 176.304 174.700 0.239 0.000 1.126 582 T CA 1.303 63.655 62.100 0.420 0.000 1.105 582 T CB -0.392 68.650 68.868 0.290 0.000 0.884 582 T HN 0.530 nan 8.240 nan 0.000 0.522 583 E N 0.897 121.201 120.200 0.173 0.000 2.474 583 E HA 0.410 4.796 4.350 0.059 0.000 0.194 583 E C 2.353 179.024 176.600 0.118 0.000 1.041 583 E CA 0.527 56.996 56.400 0.115 0.000 0.874 583 E CB -0.614 29.135 29.700 0.082 0.000 0.914 583 E HN 0.592 nan 8.360 nan 0.000 0.498 584 A N 1.411 124.325 122.820 0.156 0.000 1.971 584 A HA -0.397 3.958 4.320 0.059 0.000 0.231 584 A C 2.174 179.898 177.584 0.233 0.000 1.546 584 A CA 2.576 54.715 52.037 0.170 0.000 0.716 584 A CB -0.768 18.321 19.000 0.148 0.000 0.839 584 A HN 0.266 nan 8.150 nan 0.000 0.513 585 Q N -0.163 119.730 119.800 0.155 0.000 2.364 585 Q HA -0.071 4.305 4.340 0.059 0.000 0.207 585 Q C 1.840 177.974 176.000 0.222 0.000 0.970 585 Q CA 1.892 57.805 55.803 0.184 0.000 0.888 585 Q CB -0.281 28.495 28.738 0.064 0.000 0.951 585 Q HN 0.855 nan 8.270 nan 0.000 0.469 586 S N -3.209 112.547 115.700 0.093 0.000 2.603 586 S HA 0.204 4.710 4.470 0.059 0.000 0.232 586 S C 0.392 174.915 174.600 -0.127 0.000 1.016 586 S CA -0.177 58.006 58.200 -0.027 0.000 0.976 586 S CB 0.141 63.337 63.200 -0.006 0.000 0.921 586 S HN 0.271 nan 8.310 nan 0.000 0.516 587 c N 4.360 122.900 118.600 -0.100 0.000 3.471 587 c HA 0.504 5.110 4.570 0.059 0.000 0.191 587 c C -0.402 173.645 174.090 -0.071 0.000 1.480 587 c CA -0.498 55.761 56.329 -0.115 0.000 1.281 587 c CB -1.205 41.300 42.510 -0.007 0.000 1.898 587 c HN 0.738 nan 8.230 nan 0.000 0.533 588 H N 0.257 119.307 119.070 -0.034 0.000 2.855 588 H HA 0.495 5.091 4.556 0.068 0.000 0.363 588 H C 0.115 175.388 175.328 -0.091 0.000 1.185 588 H CA -0.847 55.181 56.048 -0.034 0.000 1.174 588 H CB 0.937 30.681 29.762 -0.031 0.000 1.857 588 H HN 0.265 nan 8.280 nan 0.000 0.565 589 L N 0.005 121.266 121.223 0.064 0.000 2.102 589 L HA 0.324 4.700 4.340 0.059 0.000 0.202 589 L C 1.033 177.907 176.870 0.006 0.000 1.076 589 L CA 1.184 55.980 54.840 -0.074 0.000 0.761 589 L CB -0.062 41.960 42.059 -0.062 0.000 0.921 589 L HN 0.767 nan 8.230 nan 0.000 0.444 590 A N -1.109 121.759 122.820 0.080 0.000 2.564 590 A HA 0.612 4.967 4.320 0.059 0.000 0.291 590 A C -1.495 176.009 177.584 -0.134 0.000 1.102 590 A CA -0.432 51.609 52.037 0.007 0.000 0.660 590 A CB 1.224 20.170 19.000 -0.090 0.000 1.283 590 A HN -0.231 nan 8.150 nan 0.000 0.430 591 V N 1.055 120.834 119.914 -0.225 0.000 2.370 591 V HA 0.626 4.782 4.120 0.059 0.000 0.279 591 V C 0.607 176.442 176.094 -0.431 0.000 1.029 591 V CA 0.088 62.185 62.300 -0.338 0.000 0.870 591 V CB 0.888 32.540 31.823 -0.285 0.000 0.984 591 V HN 1.374 nan 8.190 nan 0.000 0.451 592 A N 7.641 130.076 122.820 -0.642 0.000 2.306 592 A HA 0.861 5.216 4.320 0.059 0.000 0.314 592 A C -2.589 174.577 177.584 -0.696 0.000 1.164 592 A CA -1.827 49.693 52.037 -0.861 0.000 0.822 592 A CB 0.829 19.035 19.000 -1.323 0.000 1.130 592 A HN 0.612 nan 8.150 nan 0.000 0.496 593 P HA 0.063 nan 4.420 nan 0.000 0.269 593 P C -0.367 176.990 177.300 0.095 0.000 1.217 593 P CA -0.050 62.936 63.100 -0.191 0.000 0.783 593 P CB 0.473 32.136 31.700 -0.061 0.000 0.898 594 N N 0.311 119.171 118.700 0.267 0.000 2.445 594 N HA 0.121 4.896 4.740 0.059 0.000 0.264 594 N C 0.148 176.066 175.510 0.679 0.000 1.227 594 N CA -0.136 53.224 53.050 0.517 0.000 0.963 594 N CB -0.006 38.702 38.487 0.368 0.000 1.188 594 N HN 0.435 nan 8.380 nan 0.000 0.491 595 H N -0.309 119.019 119.070 0.431 0.000 2.771 595 H HA 0.397 4.988 4.556 0.059 0.000 0.364 595 H C -0.271 175.239 175.328 0.303 0.000 1.133 595 H CA -0.338 55.926 56.048 0.359 0.000 1.423 595 H CB 0.725 30.661 29.762 0.289 0.000 1.425 595 H HN 0.520 nan 8.280 nan 0.000 0.606 596 A N 2.322 125.339 122.820 0.328 0.000 2.587 596 A HA 0.410 4.766 4.320 0.059 0.000 0.293 596 A C -0.918 176.762 177.584 0.160 0.000 1.087 596 A CA -0.699 51.443 52.037 0.174 0.000 0.692 596 A CB 1.184 20.092 19.000 -0.154 0.000 1.291 596 A HN 0.437 nan 8.150 nan 0.000 0.407 597 V N 1.418 121.449 119.914 0.195 0.000 2.555 597 V HA 0.459 4.614 4.120 0.059 0.000 0.286 597 V C 0.359 176.491 176.094 0.063 0.000 1.044 597 V CA 0.133 62.556 62.300 0.206 0.000 1.026 597 V CB 0.905 32.961 31.823 0.387 0.000 0.981 597 V HN 1.179 nan 8.190 nan 0.000 0.480 598 V N 2.479 122.386 119.914 -0.011 0.000 2.864 598 V HA 1.067 5.223 4.120 0.059 0.000 0.314 598 V C -0.303 175.750 176.094 -0.067 0.000 1.073 598 V CA -0.253 62.026 62.300 -0.035 0.000 0.956 598 V CB 2.010 33.808 31.823 -0.043 0.000 1.023 598 V HN 1.021 nan 8.190 nan 0.000 0.435 599 S N 2.305 117.983 115.700 -0.038 0.000 2.656 599 S HA 0.652 5.157 4.470 0.059 0.000 0.273 599 S C -0.689 173.896 174.600 -0.024 0.000 1.168 599 S CA -1.176 56.999 58.200 -0.041 0.000 0.817 599 S CB 1.686 64.889 63.200 0.004 0.000 1.146 599 S HN 1.002 nan 8.310 nan 0.000 0.475 600 R N 0.726 121.212 120.500 -0.023 0.000 2.594 600 R HA 0.304 4.679 4.340 0.059 0.000 0.272 600 R C 1.684 177.989 176.300 0.009 0.000 1.074 600 R CA 0.524 56.615 56.100 -0.014 0.000 1.105 600 R CB 0.721 31.010 30.300 -0.018 0.000 1.008 600 R HN 0.836 nan 8.270 nan 0.000 0.472 601 S N 1.971 117.679 115.700 0.013 0.000 2.374 601 S HA -0.183 4.323 4.470 0.059 0.000 0.227 601 S C 1.132 175.751 174.600 0.032 0.000 1.037 601 S CA 2.038 60.254 58.200 0.027 0.000 1.024 601 S CB -0.176 63.041 63.200 0.028 0.000 0.861 601 S HN 0.769 nan 8.310 nan 0.000 0.456 602 D N -0.116 120.298 120.400 0.023 0.000 2.350 602 D HA -0.064 4.611 4.640 0.059 0.000 0.216 602 D C 1.573 177.894 176.300 0.035 0.000 0.968 602 D CA 0.442 54.456 54.000 0.024 0.000 0.894 602 D CB -0.257 40.550 40.800 0.011 0.000 0.909 602 D HN 0.375 nan 8.370 nan 0.000 0.520 603 R N -0.088 120.439 120.500 0.045 0.000 2.404 603 R HA 0.345 4.721 4.340 0.059 0.000 0.237 603 R C 1.939 178.305 176.300 0.109 0.000 0.907 603 R CA 0.464 56.610 56.100 0.077 0.000 1.063 603 R CB 0.093 30.431 30.300 0.065 0.000 1.134 603 R HN 0.154 nan 8.270 nan 0.000 0.529 604 A N 1.568 124.438 122.820 0.083 0.000 1.892 604 A HA -0.202 4.154 4.320 0.059 0.000 0.218 604 A C 2.292 179.942 177.584 0.110 0.000 1.188 604 A CA 2.218 54.309 52.037 0.090 0.000 0.631 604 A CB -0.532 18.509 19.000 0.070 0.000 0.822 604 A HN 0.289 nan 8.150 nan 0.000 0.447 605 A N -1.603 121.283 122.820 0.111 0.000 1.933 605 A HA -0.176 4.179 4.320 0.059 0.000 0.218 605 A C 2.057 179.728 177.584 0.145 0.000 1.175 605 A CA 2.174 54.280 52.037 0.114 0.000 0.628 605 A CB -0.801 18.261 19.000 0.103 0.000 0.814 605 A HN 0.744 nan 8.150 nan 0.000 0.444 606 H N -0.692 118.419 119.070 0.068 0.000 2.395 606 H HA -0.009 4.583 4.556 0.059 0.000 0.299 606 H C 1.893 177.279 175.328 0.097 0.000 1.070 606 H CA 1.712 57.803 56.048 0.072 0.000 1.356 606 H CB -0.062 29.738 29.762 0.064 0.000 1.401 606 H HN 0.142 nan 8.280 nan 0.000 0.524 607 V N 0.501 120.507 119.914 0.154 0.000 2.358 607 V HA -0.213 3.943 4.120 0.059 0.000 0.246 607 V C 2.372 178.556 176.094 0.150 0.000 1.047 607 V CA 2.143 64.537 62.300 0.156 0.000 1.035 607 V CB -0.449 31.487 31.823 0.189 0.000 0.658 607 V HN 0.538 nan 8.190 nan 0.000 0.452 608 E N -0.057 120.221 120.200 0.129 0.000 2.058 608 E HA -0.318 4.067 4.350 0.059 0.000 0.194 608 E C 2.312 178.967 176.600 0.092 0.000 0.997 608 E CA 1.832 58.307 56.400 0.125 0.000 0.801 608 E CB -0.161 29.601 29.700 0.104 0.000 0.746 608 E HN 0.677 nan 8.360 nan 0.000 0.450 609 Q N 0.213 120.037 119.800 0.040 0.000 2.030 609 Q HA -0.181 4.195 4.340 0.059 0.000 0.204 609 Q C 2.289 178.295 176.000 0.009 0.000 0.986 609 Q CA 2.179 57.984 55.803 0.003 0.000 0.843 609 Q CB -0.007 28.698 28.738 -0.056 0.000 0.904 609 Q HN 0.268 nan 8.270 nan 0.000 0.420 610 V N 0.887 120.773 119.914 -0.047 0.000 2.332 610 V HA -0.277 3.878 4.120 0.059 0.000 0.248 610 V C 2.346 178.536 176.094 0.159 0.000 1.055 610 V CA 1.378 63.691 62.300 0.022 0.000 1.038 610 V CB -0.536 31.264 31.823 -0.039 0.000 0.651 610 V HN 0.324 nan 8.190 nan 0.000 0.450 611 L N -0.806 120.530 121.223 0.189 0.000 2.046 611 L HA -0.128 4.248 4.340 0.059 0.000 0.208 611 L C 2.234 179.204 176.870 0.168 0.000 1.077 611 L CA 1.712 56.694 54.840 0.238 0.000 0.747 611 L CB -0.851 41.385 42.059 0.294 0.000 0.896 611 L HN 0.237 nan 8.230 nan 0.000 0.432 612 L N -1.657 119.650 121.223 0.139 0.000 2.083 612 L HA -0.258 4.117 4.340 0.059 0.000 0.209 612 L C 2.623 179.555 176.870 0.102 0.000 1.083 612 L CA 1.302 56.205 54.840 0.105 0.000 0.752 612 L CB -0.661 41.452 42.059 0.090 0.000 0.899 612 L HN 0.365 nan 8.230 nan 0.000 0.433 613 H N -0.365 118.720 119.070 0.024 0.000 2.389 613 H HA -0.121 4.471 4.556 0.059 0.000 0.299 613 H C 2.322 177.649 175.328 -0.002 0.000 1.081 613 H CA 1.329 57.375 56.048 -0.004 0.000 1.345 613 H CB 0.209 29.965 29.762 -0.011 0.000 1.393 613 H HN 0.163 nan 8.280 nan 0.000 0.520 614 Q N 0.260 120.084 119.800 0.040 0.000 2.119 614 Q HA -0.162 4.213 4.340 0.059 0.000 0.201 614 Q C 2.294 178.266 176.000 -0.047 0.000 0.972 614 Q CA 1.750 57.608 55.803 0.091 0.000 0.847 614 Q CB -0.211 28.797 28.738 0.450 0.000 0.903 614 Q HN 0.869 nan 8.270 nan 0.000 0.433 615 Q N -0.799 118.960 119.800 -0.068 0.000 2.245 615 Q HA 0.108 4.483 4.340 0.059 0.000 0.201 615 Q C 1.883 177.787 176.000 -0.159 0.000 0.955 615 Q CA 1.042 56.762 55.803 -0.138 0.000 0.870 615 Q CB -0.257 28.479 28.738 -0.005 0.000 0.945 615 Q HN 0.188 nan 8.270 nan 0.000 0.461 616 A N 1.526 124.247 122.820 -0.164 0.000 1.972 616 A HA -0.087 4.269 4.320 0.059 0.000 0.219 616 A C 2.067 179.477 177.584 -0.290 0.000 1.169 616 A CA 1.205 53.136 52.037 -0.176 0.000 0.635 616 A CB -0.471 18.443 19.000 -0.144 0.000 0.810 616 A HN 0.405 nan 8.150 nan 0.000 0.446 617 L N -3.057 117.876 121.223 -0.484 0.000 2.168 617 L HA 0.099 4.474 4.340 0.059 0.000 0.203 617 L C 1.531 177.937 176.870 -0.773 0.000 1.078 617 L CA 0.771 55.149 54.840 -0.771 0.000 0.780 617 L CB -0.154 41.112 42.059 -1.320 0.000 0.939 617 L HN 0.382 nan 8.230 nan 0.000 0.451 618 F N -0.444 119.387 119.950 -0.199 0.000 2.682 618 F HA 0.349 4.912 4.527 0.059 0.000 0.308 618 F C 1.508 177.000 175.800 -0.514 0.000 1.093 618 F CA -0.719 57.105 58.000 -0.293 0.000 1.244 618 F CB -0.671 38.201 39.000 -0.213 0.000 1.052 618 F HN -0.135 nan 8.300 nan 0.000 0.573 619 G N 0.293 108.902 108.800 -0.319 0.000 2.570 619 G HA2 0.067 4.062 3.960 0.059 0.000 0.276 619 G HA3 0.067 4.062 3.960 0.059 0.000 0.276 619 G C 1.197 176.042 174.900 -0.091 0.000 1.346 619 G CA -0.243 44.678 45.100 -0.298 0.000 1.034 619 G HN 0.145 nan 8.290 nan 0.000 0.512 620 K N -0.562 119.900 120.400 0.103 0.000 2.032 620 K HA -0.191 4.164 4.320 0.059 0.000 0.218 620 K C 1.744 178.333 176.600 -0.017 0.000 1.054 620 K CA 2.147 58.461 56.287 0.045 0.000 0.941 620 K CB -0.306 32.224 32.500 0.050 0.000 0.720 620 K HN 0.551 nan 8.250 nan 0.000 0.449 621 N N -0.056 118.630 118.700 -0.023 0.000 2.268 621 N HA 0.085 4.861 4.740 0.059 0.000 0.204 621 N C -0.133 175.341 175.510 -0.061 0.000 1.124 621 N CA -0.275 52.753 53.050 -0.038 0.000 0.838 621 N CB 0.605 39.073 38.487 -0.031 0.000 0.994 621 N HN 0.255 nan 8.380 nan 0.000 0.489 622 G N 1.092 109.842 108.800 -0.084 0.000 2.349 622 G HA2 -0.191 3.805 3.960 0.059 0.000 0.232 622 G HA3 -0.191 3.805 3.960 0.059 0.000 0.232 622 G C 0.831 175.653 174.900 -0.129 0.000 1.240 622 G CA 0.018 45.038 45.100 -0.134 0.000 0.870 622 G HN 0.149 nan 8.290 nan 0.000 0.528 623 K N 0.848 121.146 120.400 -0.170 0.000 2.113 623 K HA -0.108 4.247 4.320 0.059 0.000 0.208 623 K C 1.822 178.358 176.600 -0.107 0.000 1.047 623 K CA 1.798 58.002 56.287 -0.139 0.000 0.928 623 K CB 0.041 32.440 32.500 -0.169 0.000 0.716 623 K HN 0.606 nan 8.250 nan 0.000 0.446 624 N N -0.965 117.658 118.700 -0.128 0.000 2.234 624 N HA 0.053 4.828 4.740 0.059 0.000 0.227 624 N C -0.934 174.635 175.510 0.099 0.000 1.151 624 N CA -0.156 52.901 53.050 0.013 0.000 0.865 624 N CB 0.752 39.293 38.487 0.090 0.000 1.066 624 N HN 0.069 nan 8.380 nan 0.000 0.515 625 c N 1.139 119.747 118.600 0.014 0.000 2.351 625 c HA 0.526 5.132 4.570 0.059 0.000 0.326 625 c C -1.938 172.132 174.090 -0.033 0.000 1.272 625 c CA -0.651 55.666 56.329 -0.020 0.000 1.650 625 c CB 0.542 43.005 42.510 -0.079 0.000 2.257 625 c HN 0.363 nan 8.230 nan 0.000 0.505 626 P HA -0.113 nan 4.420 nan 0.000 0.535 626 P C 0.597 177.892 177.300 -0.009 0.000 0.411 626 P CA 0.836 63.914 63.100 -0.037 0.000 2.509 626 P CB -0.814 30.865 31.700 -0.034 0.000 1.141 627 D N -0.664 119.744 120.400 0.014 0.000 2.116 627 D HA -0.186 4.490 4.640 0.059 0.000 0.193 627 D C 1.564 177.907 176.300 0.072 0.000 0.998 627 D CA 1.354 55.376 54.000 0.037 0.000 0.836 627 D CB 0.210 41.030 40.800 0.034 0.000 0.951 627 D HN 0.202 nan 8.370 nan 0.000 0.449 628 K N -1.911 118.565 120.400 0.127 0.000 2.493 628 K HA 0.099 4.454 4.320 0.059 0.000 0.201 628 K C -0.299 176.437 176.600 0.226 0.000 1.355 628 K CA -0.128 56.255 56.287 0.160 0.000 0.953 628 K CB 1.690 34.301 32.500 0.186 0.000 1.316 628 K HN 0.055 nan 8.250 nan 0.000 0.522 629 F N -0.105 119.868 119.950 0.038 0.000 2.688 629 F HA 0.306 4.869 4.527 0.060 0.000 0.308 629 F C -1.838 173.929 175.800 -0.055 0.000 1.117 629 F CA -1.103 56.840 58.000 -0.095 0.000 0.976 629 F CB 1.206 39.974 39.000 -0.386 0.000 1.291 629 F HN -0.164 nan 8.300 nan 0.000 0.439 630 c N 6.428 124.378 118.600 -1.084 0.000 2.346 630 c HA 0.391 4.996 4.570 0.059 0.000 0.326 630 c C 1.423 174.668 174.090 -1.410 0.000 1.224 630 c CA -0.737 55.064 56.329 -0.880 0.000 1.408 630 c CB 0.685 42.918 42.510 -0.462 0.000 2.089 630 c HN 1.012 nan 8.230 nan 0.000 0.456 631 L N 1.507 121.955 121.223 -1.291 0.000 2.141 631 L HA -0.021 4.355 4.340 0.059 0.000 0.209 631 L C 1.001 177.347 176.870 -0.874 0.000 1.094 631 L CA 1.820 55.876 54.840 -1.307 0.000 0.763 631 L CB -0.069 40.991 42.059 -1.664 0.000 0.908 631 L HN 0.686 nan 8.230 nan 0.000 0.437 632 F N -0.505 119.200 119.950 -0.409 0.000 2.668 632 F HA 0.261 4.824 4.527 0.061 0.000 0.297 632 F C 0.422 176.125 175.800 -0.160 0.000 1.124 632 F CA -0.338 57.521 58.000 -0.235 0.000 1.353 632 F CB -0.280 38.578 39.000 -0.237 0.000 0.992 632 F HN -0.214 nan 8.300 nan 0.000 0.524 633 K N 0.246 120.584 120.400 -0.103 0.000 2.375 633 K HA 0.638 4.994 4.320 0.059 0.000 0.249 633 K C 0.244 176.809 176.600 -0.059 0.000 0.942 633 K CA -0.273 55.971 56.287 -0.070 0.000 0.806 633 K CB 2.018 34.449 32.500 -0.115 0.000 1.227 633 K HN -0.030 nan 8.250 nan 0.000 0.430 634 S N -0.378 115.326 115.700 0.007 0.000 2.663 634 S HA 0.070 4.575 4.470 0.059 0.000 0.215 634 S C -0.817 173.820 174.600 0.062 0.000 0.758 634 S CA -0.708 57.517 58.200 0.041 0.000 0.967 634 S CB -0.563 62.685 63.200 0.080 0.000 1.586 634 S HN 0.656 nan 8.310 nan 0.000 0.506 635 E N 2.329 122.555 120.200 0.043 0.000 2.222 635 E HA -0.236 4.149 4.350 0.059 0.000 0.189 635 E C 0.597 177.246 176.600 0.082 0.000 1.415 635 E CA 0.704 57.135 56.400 0.051 0.000 0.689 635 E CB -2.317 27.416 29.700 0.055 0.000 1.107 635 E HN 1.560 nan 8.360 nan 0.000 0.350 636 T N -3.078 111.523 114.554 0.078 0.000 6.478 636 T HA -0.366 4.019 4.350 0.059 0.000 0.314 636 T C 0.726 175.523 174.700 0.163 0.000 1.477 636 T CA 2.143 64.309 62.100 0.109 0.000 2.503 636 T CB -1.017 67.920 68.868 0.115 0.000 2.322 636 T HN 0.546 nan 8.240 nan 0.000 1.095 637 K N 0.922 121.414 120.400 0.154 0.000 2.426 637 K HA 0.127 4.482 4.320 0.059 0.000 0.193 637 K C 0.661 177.376 176.600 0.191 0.000 1.028 637 K CA 0.269 56.664 56.287 0.180 0.000 1.047 637 K CB 0.032 32.626 32.500 0.157 0.000 0.821 637 K HN 0.530 nan 8.250 nan 0.000 0.513 638 N N 1.571 120.376 118.700 0.175 0.000 2.705 638 N HA -0.193 4.583 4.740 0.059 0.000 0.255 638 N C -0.920 174.717 175.510 0.211 0.000 1.008 638 N CA 0.840 54.008 53.050 0.197 0.000 0.742 638 N CB -1.492 37.132 38.487 0.228 0.000 0.906 638 N HN 0.250 nan 8.380 nan 0.000 0.541 639 L N 0.625 121.960 121.223 0.186 0.000 2.290 639 L HA 0.267 4.643 4.340 0.059 0.000 0.284 639 L C 1.934 178.906 176.870 0.170 0.000 1.078 639 L CA -0.483 54.461 54.840 0.174 0.000 0.815 639 L CB 0.590 42.739 42.059 0.151 0.000 1.162 639 L HN 0.267 nan 8.230 nan 0.000 0.435 640 L N 1.456 122.753 121.223 0.124 0.000 3.417 640 L HA -0.338 4.038 4.340 0.059 0.000 0.368 640 L C -0.323 176.321 176.870 -0.377 0.000 0.810 640 L CA 1.491 56.308 54.840 -0.037 0.000 3.108 640 L CB -1.102 40.951 42.059 -0.009 0.000 0.687 640 L HN 0.428 nan 8.230 nan 0.000 0.756 641 F N -0.772 119.328 119.950 0.250 0.000 2.613 641 F HA 0.472 5.034 4.527 0.058 0.000 0.314 641 F C 0.507 176.410 175.800 0.171 0.000 1.075 641 F CA -0.976 57.170 58.000 0.243 0.000 0.945 641 F CB 0.766 39.945 39.000 0.298 0.000 1.310 641 F HN -0.167 nan 8.300 nan 0.000 0.467 642 N N 1.375 120.250 118.700 0.291 0.000 2.518 642 N HA 0.028 4.803 4.740 0.059 0.000 0.266 642 N C 0.360 175.930 175.510 0.100 0.000 1.196 642 N CA 0.142 53.271 53.050 0.132 0.000 0.947 642 N CB 0.853 39.318 38.487 -0.037 0.000 1.098 642 N HN 0.589 nan 8.380 nan 0.000 0.450 643 D N 0.480 120.927 120.400 0.079 0.000 2.263 643 D HA -0.140 4.535 4.640 0.059 0.000 0.208 643 D C 1.096 177.392 176.300 -0.008 0.000 0.971 643 D CA 1.009 55.044 54.000 0.057 0.000 0.867 643 D CB -0.015 40.815 40.800 0.049 0.000 0.929 643 D HN 0.602 nan 8.370 nan 0.000 0.492 644 N N 0.124 118.784 118.700 -0.067 0.000 2.322 644 N HA -0.066 4.709 4.740 0.059 0.000 0.194 644 N C -0.262 175.147 175.510 -0.168 0.000 1.126 644 N CA 0.042 53.025 53.050 -0.112 0.000 0.845 644 N CB -0.476 37.927 38.487 -0.140 0.000 0.976 644 N HN -0.239 nan 8.380 nan 0.000 0.475 645 T N 0.989 115.406 114.554 -0.228 0.000 2.817 645 T HA -0.011 4.375 4.350 0.059 0.000 0.295 645 T C 0.989 175.392 174.700 -0.495 0.000 0.958 645 T CA -0.151 61.685 62.100 -0.440 0.000 1.157 645 T CB 1.596 70.007 68.868 -0.761 0.000 0.898 645 T HN 0.331 nan 8.240 nan 0.000 0.536 646 E N 1.397 121.381 120.200 -0.360 0.000 2.086 646 E HA 0.014 4.400 4.350 0.059 0.000 0.190 646 E C 0.747 177.194 176.600 -0.256 0.000 0.975 646 E CA 0.490 56.755 56.400 -0.225 0.000 0.813 646 E CB 0.317 29.933 29.700 -0.139 0.000 0.768 646 E HN 0.862 nan 8.360 nan 0.000 0.457 647 c N -1.849 116.528 118.600 -0.371 0.000 3.275 647 c HA 0.568 5.173 4.570 0.059 0.000 0.340 647 c C -1.276 172.643 174.090 -0.284 0.000 1.366 647 c CA -1.372 54.803 56.329 -0.256 0.000 1.227 647 c CB 0.214 42.682 42.510 -0.069 0.000 1.512 647 c HN 0.137 nan 8.230 nan 0.000 0.461 648 L N 2.354 123.511 121.223 -0.111 0.000 2.272 648 L HA 0.688 5.064 4.340 0.059 0.000 0.289 648 L C 0.696 177.580 176.870 0.025 0.000 1.032 648 L CA -0.079 54.750 54.840 -0.019 0.000 0.810 648 L CB 1.323 43.433 42.059 0.086 0.000 1.205 648 L HN 1.032 nan 8.230 nan 0.000 0.422 649 A N 4.146 126.986 122.820 0.033 0.000 2.306 649 A HA 0.563 4.918 4.320 0.059 0.000 0.330 649 A C -0.307 177.316 177.584 0.065 0.000 1.146 649 A CA -0.726 51.334 52.037 0.038 0.000 0.827 649 A CB 0.732 19.743 19.000 0.018 0.000 1.178 649 A HN 0.677 nan 8.150 nan 0.000 0.490 650 K N 0.890 121.323 120.400 0.056 0.000 2.355 650 K HA 0.328 4.683 4.320 0.059 0.000 0.270 650 K C -0.561 176.083 176.600 0.074 0.000 1.003 650 K CA 0.165 56.491 56.287 0.065 0.000 0.957 650 K CB 0.387 32.918 32.500 0.053 0.000 0.939 650 K HN 0.562 nan 8.250 nan 0.000 0.482 651 L N 0.775 122.051 121.223 0.089 0.000 2.421 651 L HA 0.302 4.678 4.340 0.059 0.000 0.263 651 L C 0.913 177.837 176.870 0.090 0.000 1.122 651 L CA -0.655 54.255 54.840 0.117 0.000 0.804 651 L CB 0.831 42.974 42.059 0.139 0.000 1.150 651 L HN 0.681 nan 8.230 nan 0.000 0.457 652 G N -0.542 108.314 108.800 0.093 0.000 2.329 652 G HA2 0.453 4.449 3.960 0.059 0.000 0.309 652 G HA3 0.453 4.449 3.960 0.059 0.000 0.309 652 G C 0.580 175.521 174.900 0.069 0.000 1.110 652 G CA 0.120 45.259 45.100 0.065 0.000 0.923 652 G HN 0.980 nan 8.290 nan 0.000 0.430 653 G N 2.565 111.400 108.800 0.058 0.000 2.298 653 G HA2 -0.281 3.715 3.960 0.059 0.000 0.287 653 G HA3 -0.281 3.715 3.960 0.059 0.000 0.287 653 G C 0.601 175.538 174.900 0.062 0.000 1.075 653 G CA 0.049 45.181 45.100 0.053 0.000 0.960 653 G HN 1.190 nan 8.290 nan 0.000 0.502 654 R N -1.728 118.813 120.500 0.068 0.000 2.747 654 R HA -0.174 4.202 4.340 0.059 0.000 0.236 654 R C -2.020 174.329 176.300 0.082 0.000 0.819 654 R CA 0.698 56.841 56.100 0.072 0.000 0.575 654 R CB -1.158 29.177 30.300 0.059 0.000 1.219 654 R HN 0.420 nan 8.270 nan 0.000 0.518 655 P HA -0.023 nan 4.420 nan 0.000 0.268 655 P C 0.470 177.845 177.300 0.124 0.000 1.205 655 P CA 0.325 63.503 63.100 0.131 0.000 0.771 655 P CB 0.697 32.531 31.700 0.223 0.000 0.858 656 T N -0.187 114.425 114.554 0.097 0.000 2.816 656 T HA 0.113 4.498 4.350 0.059 0.000 0.282 656 T C 1.161 175.945 174.700 0.141 0.000 0.993 656 T CA -0.188 61.973 62.100 0.102 0.000 0.994 656 T CB 0.162 69.047 68.868 0.029 0.000 1.025 656 T HN 0.473 nan 8.240 nan 0.000 0.529 657 Y N -0.205 120.156 120.300 0.102 0.000 2.274 657 Y HA 0.050 4.635 4.550 0.058 0.000 0.290 657 Y C 2.105 178.116 175.900 0.186 0.000 1.145 657 Y CA 1.267 59.456 58.100 0.148 0.000 1.203 657 Y CB -0.732 37.779 38.460 0.085 0.000 0.984 657 Y HN 0.731 nan 8.280 nan 0.000 0.533 658 E N 0.668 120.419 120.200 -0.747 0.000 2.106 658 E HA -0.151 4.234 4.350 0.059 0.000 0.192 658 E C 1.986 178.503 176.600 -0.138 0.000 0.984 658 E CA 1.331 57.417 56.400 -0.522 0.000 0.806 658 E CB -0.076 29.289 29.700 -0.558 0.000 0.750 658 E HN 0.689 nan 8.360 nan 0.000 0.458 659 E N -0.054 120.109 120.200 -0.062 0.000 2.106 659 E HA -0.190 4.195 4.350 0.059 0.000 0.192 659 E C 1.777 178.408 176.600 0.053 0.000 0.984 659 E CA 0.734 57.138 56.400 0.007 0.000 0.806 659 E CB -0.108 29.610 29.700 0.031 0.000 0.750 659 E HN 0.268 nan 8.360 nan 0.000 0.458 660 Y N 1.403 121.725 120.300 0.037 0.000 2.145 660 Y HA -0.189 4.397 4.550 0.060 0.000 0.286 660 Y C 1.885 177.852 175.900 0.111 0.000 1.145 660 Y CA 1.443 59.594 58.100 0.085 0.000 1.148 660 Y CB -0.106 38.432 38.460 0.130 0.000 0.981 660 Y HN -0.057 nan 8.280 nan 0.000 0.507 661 L N -0.266 121.043 121.223 0.143 0.000 2.217 661 L HA 0.112 4.487 4.340 0.059 0.000 0.211 661 L C 1.032 177.957 176.870 0.093 0.000 1.107 661 L CA 0.621 55.569 54.840 0.180 0.000 0.783 661 L CB -1.077 41.211 42.059 0.382 0.000 0.919 661 L HN 0.460 nan 8.230 nan 0.000 0.442 662 G N -0.320 108.496 108.800 0.027 0.000 2.895 662 G HA2 -0.228 3.768 3.960 0.059 0.000 0.686 662 G HA3 -0.228 3.768 3.960 0.059 0.000 0.686 662 G C 0.627 175.550 174.900 0.039 0.000 1.108 662 G CA -0.136 44.970 45.100 0.009 0.000 0.761 662 G HN 0.202 nan 8.290 nan 0.000 0.611 663 T N -0.995 113.565 114.554 0.010 0.000 2.759 663 T HA -0.167 4.219 4.350 0.059 0.000 0.269 663 T C 1.819 176.534 174.700 0.026 0.000 1.042 663 T CA 2.172 64.278 62.100 0.010 0.000 1.140 663 T CB -0.161 68.706 68.868 -0.002 0.000 0.864 663 T HN 0.898 nan 8.240 nan 0.000 0.455 664 E N -0.242 119.979 120.200 0.034 0.000 2.038 664 E HA -0.230 4.155 4.350 0.059 0.000 0.195 664 E C 2.091 178.748 176.600 0.095 0.000 1.000 664 E CA 1.260 57.686 56.400 0.043 0.000 0.803 664 E CB -0.347 29.369 29.700 0.027 0.000 0.750 664 E HN 0.606 nan 8.360 nan 0.000 0.448 665 Y N 0.843 121.118 120.300 -0.042 0.000 2.200 665 Y HA -0.157 4.430 4.550 0.062 0.000 0.290 665 Y C 2.143 178.023 175.900 -0.033 0.000 1.137 665 Y CA 1.050 59.123 58.100 -0.044 0.000 1.163 665 Y CB -0.526 37.910 38.460 -0.041 0.000 0.988 665 Y HN -0.072 nan 8.280 nan 0.000 0.518 666 V N 0.195 120.072 119.914 -0.061 0.000 2.332 666 V HA -0.358 3.797 4.120 0.059 0.000 0.248 666 V C 2.561 178.601 176.094 -0.090 0.000 1.055 666 V CA 2.633 64.885 62.300 -0.080 0.000 1.038 666 V CB -1.380 30.474 31.823 0.050 0.000 0.651 666 V HN 0.677 nan 8.190 nan 0.000 0.450 667 T N -1.221 113.307 114.554 -0.044 0.000 2.777 667 T HA -0.128 4.257 4.350 0.059 0.000 0.266 667 T C 1.952 176.610 174.700 -0.070 0.000 1.040 667 T CA 1.456 63.537 62.100 -0.032 0.000 1.141 667 T CB -0.512 68.351 68.868 -0.009 0.000 0.868 667 T HN 0.461 nan 8.240 nan 0.000 0.444 668 A N 1.922 124.693 122.820 -0.081 0.000 1.902 668 A HA 0.052 4.408 4.320 0.059 0.000 0.217 668 A C 2.410 179.890 177.584 -0.173 0.000 1.181 668 A CA 1.507 53.495 52.037 -0.082 0.000 0.623 668 A CB -0.731 18.270 19.000 0.001 0.000 0.818 668 A HN 0.481 nan 8.150 nan 0.000 0.443 669 I N 0.045 120.399 120.570 -0.360 0.000 2.202 669 I HA -0.205 4.000 4.170 0.059 0.000 0.242 669 I C 2.951 178.856 176.117 -0.353 0.000 1.091 669 I CA 1.291 62.288 61.300 -0.506 0.000 1.368 669 I CB -1.732 35.618 38.000 -1.083 0.000 1.058 669 I HN 0.351 nan 8.210 nan 0.000 0.410 670 A N 0.969 123.636 122.820 -0.256 0.000 1.908 670 A HA -0.218 4.137 4.320 0.059 0.000 0.218 670 A C 2.174 179.742 177.584 -0.027 0.000 1.181 670 A CA 1.813 53.820 52.037 -0.050 0.000 0.627 670 A CB -0.765 18.265 19.000 0.051 0.000 0.818 670 A HN 0.450 nan 8.150 nan 0.000 0.445 671 N N -0.454 118.221 118.700 -0.042 0.000 2.166 671 N HA -0.136 4.639 4.740 0.059 0.000 0.186 671 N C 1.691 177.198 175.510 -0.006 0.000 1.019 671 N CA 1.612 54.651 53.050 -0.017 0.000 0.856 671 N CB -0.313 38.160 38.487 -0.023 0.000 0.993 671 N HN 0.448 nan 8.380 nan 0.000 0.426 672 L N 1.956 123.161 121.223 -0.030 0.000 2.072 672 L HA -0.039 4.337 4.340 0.059 0.000 0.205 672 L C 1.726 178.644 176.870 0.081 0.000 1.079 672 L CA 1.695 56.540 54.840 0.007 0.000 0.752 672 L CB -0.340 41.687 42.059 -0.054 0.000 0.906 672 L HN -0.085 nan 8.230 nan 0.000 0.436 673 K N -0.349 120.077 120.400 0.043 0.000 2.515 673 K HA -0.131 4.225 4.320 0.059 0.000 0.196 673 K C 1.668 178.320 176.600 0.087 0.000 1.038 673 K CA 0.680 57.019 56.287 0.088 0.000 0.967 673 K CB -0.053 32.484 32.500 0.062 0.000 0.780 673 K HN 0.347 nan 8.250 nan 0.000 0.483 674 K N -0.259 120.181 120.400 0.066 0.000 2.504 674 K HA -0.033 4.322 4.320 0.059 0.000 0.195 674 K C 1.448 178.080 176.600 0.054 0.000 1.036 674 K CA 0.387 56.705 56.287 0.051 0.000 0.984 674 K CB 0.114 32.635 32.500 0.035 0.000 0.788 674 K HN 0.152 nan 8.250 nan 0.000 0.488 675 c N -0.149 118.505 118.600 0.090 0.000 2.551 675 c HA 0.169 4.775 4.570 0.059 0.000 0.277 675 c C 1.221 175.337 174.090 0.043 0.000 1.349 675 c CA -0.198 56.173 56.329 0.069 0.000 1.750 675 c CB -0.014 42.585 42.510 0.149 0.000 2.058 675 c HN 0.235 nan 8.230 nan 0.000 0.518 682 E N 0.839 121.049 120.200 0.016 0.000 2.884 682 E HA 0.680 5.065 4.350 0.059 0.000 0.221 682 E C 0.325 176.914 176.600 -0.018 0.000 1.137 682 E CA 0.435 56.836 56.400 0.002 0.000 1.160 682 E CB 0.593 30.296 29.700 0.005 0.000 1.385 682 E HN 0.398 nan 8.360 nan 0.000 0.442 683 A N 0.367 123.164 122.820 -0.038 0.000 2.911 683 A HA 0.519 4.875 4.320 0.059 0.000 0.202 683 A C 0.161 177.689 177.584 -0.094 0.000 2.026 683 A CA 0.235 52.230 52.037 -0.072 0.000 0.923 683 A CB 0.102 19.048 19.000 -0.089 0.000 1.859 683 A HN 0.941 nan 8.150 nan 0.000 0.782 684 c N -3.030 115.483 118.600 -0.145 0.000 3.148 684 c HA 0.128 4.733 4.570 0.059 0.000 0.320 684 c C 1.200 175.138 174.090 -0.254 0.000 0.817 684 c CA -0.393 55.840 56.329 -0.159 0.000 2.854 684 c CB -2.183 40.295 42.510 -0.054 0.000 1.478 684 c HN 1.940 nan 8.230 nan 0.000 0.472 685 A N 4.264 126.766 122.820 -0.530 0.000 2.172 685 A HA 0.275 4.631 4.320 0.059 0.000 0.216 685 A C 0.668 177.913 177.584 -0.565 0.000 1.154 685 A CA 1.504 53.187 52.037 -0.590 0.000 0.701 685 A CB -0.181 18.370 19.000 -0.748 0.000 0.789 685 A HN 0.936 nan 8.150 nan 0.000 0.465 686 F N 0.000 119.935 119.950 -0.024 0.000 2.286 686 F HA 0.000 4.562 4.527 0.059 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574