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 2b65_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 0.000 175.897 175.900 -0.006 0.000 1.272 342 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 342 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 343 T N -0.571 114.032 114.554 0.081 0.000 2.940 343 T HA 0.735 5.119 4.350 0.056 0.000 0.288 343 T C -0.518 174.389 174.700 0.346 0.000 1.033 343 T CA -1.200 60.918 62.100 0.030 0.000 1.033 343 T CB 1.545 70.361 68.868 -0.087 0.000 1.079 343 T HN 0.829 nan 8.240 nan 0.000 0.496 344 R N 0.652 121.250 120.500 0.164 0.000 2.582 344 R HA 0.559 4.932 4.340 0.056 0.000 0.271 344 R C -0.589 175.832 176.300 0.201 0.000 1.078 344 R CA -0.825 55.387 56.100 0.187 0.000 1.127 344 R CB 0.507 30.845 30.300 0.065 0.000 1.038 344 R HN 0.440 nan 8.270 nan 0.000 0.500 345 V N 2.900 122.904 119.914 0.151 0.000 2.370 345 V HA 0.162 4.315 4.120 0.056 0.000 0.279 345 V C -0.143 176.002 176.094 0.085 0.000 1.029 345 V CA -0.685 61.698 62.300 0.137 0.000 0.870 345 V CB 1.686 33.595 31.823 0.143 0.000 0.984 345 V HN 0.461 nan 8.190 nan 0.000 0.451 346 V N 5.150 125.117 119.914 0.087 0.000 2.334 346 V HA 0.238 4.391 4.120 0.056 0.000 0.267 346 V C 0.023 176.173 176.094 0.094 0.000 1.040 346 V CA -0.547 61.788 62.300 0.059 0.000 0.866 346 V CB 0.757 32.588 31.823 0.014 0.000 1.019 346 V HN 0.846 nan 8.190 nan 0.000 0.468 347 W N 4.697 125.951 121.300 -0.076 0.000 2.237 347 W HA 0.390 5.082 4.660 0.054 0.000 0.335 347 W C -0.238 176.276 176.519 -0.008 0.000 1.230 347 W CA -0.470 56.867 57.345 -0.014 0.000 1.253 347 W CB 1.686 31.147 29.460 0.002 0.000 1.129 347 W HN 0.541 nan 8.180 nan 0.000 0.590 348 c N 4.901 123.300 118.600 -0.334 0.000 2.298 348 c HA 0.725 5.329 4.570 0.056 0.000 0.323 348 c C 0.185 174.257 174.090 -0.029 0.000 1.284 348 c CA -0.352 55.880 56.329 -0.161 0.000 1.577 348 c CB -0.621 41.744 42.510 -0.241 0.000 2.249 348 c HN 0.566 nan 8.230 nan 0.000 0.497 349 A N 5.221 128.090 122.820 0.081 0.000 2.292 349 A HA 0.666 5.020 4.320 0.056 0.000 0.319 349 A C -0.527 177.067 177.584 0.017 0.000 1.206 349 A CA -0.307 51.800 52.037 0.117 0.000 0.835 349 A CB 0.740 19.832 19.000 0.153 0.000 1.164 349 A HN 0.813 nan 8.150 nan 0.000 0.505 350 V N 3.073 122.989 119.914 0.003 0.000 2.320 350 V HA 0.595 4.748 4.120 0.056 0.000 0.265 350 V C 0.926 176.986 176.094 -0.056 0.000 1.048 350 V CA 0.924 63.191 62.300 -0.055 0.000 0.865 350 V CB -0.418 31.356 31.823 -0.082 0.000 1.043 350 V HN 1.900 nan 8.190 nan 0.000 0.474 351 G N 7.393 116.155 108.800 -0.063 0.000 2.781 351 G HA2 -0.108 3.886 3.960 0.056 0.000 0.683 351 G HA3 -0.108 3.886 3.960 0.056 0.000 0.683 351 G C -1.649 173.240 174.900 -0.019 0.000 1.390 351 G CA -0.168 44.897 45.100 -0.059 0.000 0.850 351 G HN 0.499 nan 8.290 nan 0.000 0.557 352 P HA 0.003 nan 4.420 nan 0.000 0.222 352 P C 1.209 178.522 177.300 0.022 0.000 1.153 352 P CA 1.519 64.620 63.100 0.002 0.000 0.798 352 P CB 0.196 31.893 31.700 -0.005 0.000 0.796 353 E N 0.555 120.771 120.200 0.027 0.000 2.072 353 E HA -0.142 4.241 4.350 0.056 0.000 0.190 353 E C 2.105 178.749 176.600 0.074 0.000 0.982 353 E CA 0.877 57.307 56.400 0.050 0.000 0.803 353 E CB -0.215 29.518 29.700 0.056 0.000 0.755 353 E HN 0.400 nan 8.360 nan 0.000 0.453 354 E N 0.707 120.953 120.200 0.076 0.000 2.110 354 E HA -0.243 4.141 4.350 0.056 0.000 0.193 354 E C 2.150 178.821 176.600 0.119 0.000 0.988 354 E CA 0.927 57.393 56.400 0.110 0.000 0.804 354 E CB -0.028 29.737 29.700 0.109 0.000 0.745 354 E HN 0.073 nan 8.360 nan 0.000 0.458 355 Q N 1.781 121.631 119.800 0.083 0.000 2.061 355 Q HA -0.220 4.154 4.340 0.056 0.000 0.204 355 Q C 1.942 177.985 176.000 0.071 0.000 0.984 355 Q CA 1.959 57.806 55.803 0.075 0.000 0.846 355 Q CB -0.152 28.610 28.738 0.040 0.000 0.902 355 Q HN 0.095 nan 8.270 nan 0.000 0.421 356 K N -0.033 120.404 120.400 0.062 0.000 2.032 356 K HA -0.237 4.117 4.320 0.056 0.000 0.209 356 K C 2.127 178.773 176.600 0.077 0.000 1.048 356 K CA 1.777 58.098 56.287 0.056 0.000 0.927 356 K CB -0.231 32.300 32.500 0.052 0.000 0.712 356 K HN 0.181 nan 8.250 nan 0.000 0.441 357 K N 0.295 120.767 120.400 0.119 0.000 2.057 357 K HA -0.175 4.179 4.320 0.056 0.000 0.207 357 K C 2.250 178.966 176.600 0.193 0.000 1.049 357 K CA 1.590 57.986 56.287 0.181 0.000 0.931 357 K CB -0.372 32.248 32.500 0.200 0.000 0.714 357 K HN 0.331 nan 8.250 nan 0.000 0.440 358 c N 1.437 120.156 118.600 0.198 0.000 2.425 358 c HA -0.072 4.532 4.570 0.056 0.000 0.277 358 c C 2.573 176.711 174.090 0.079 0.000 1.280 358 c CA 1.139 57.607 56.329 0.233 0.000 1.744 358 c CB -0.735 41.919 42.510 0.240 0.000 1.989 358 c HN 0.561 nan 8.230 nan 0.000 0.491 359 Q N -0.400 119.417 119.800 0.029 0.000 2.119 359 Q HA -0.200 4.173 4.340 0.056 0.000 0.201 359 Q C 2.384 178.318 176.000 -0.109 0.000 0.972 359 Q CA 1.604 57.385 55.803 -0.037 0.000 0.847 359 Q CB -0.150 28.577 28.738 -0.017 0.000 0.903 359 Q HN 0.743 nan 8.270 nan 0.000 0.433 360 Q N -0.551 119.169 119.800 -0.133 0.000 2.050 360 Q HA -0.208 4.165 4.340 0.056 0.000 0.202 360 Q C 1.774 177.381 176.000 -0.655 0.000 0.980 360 Q CA 1.324 56.945 55.803 -0.304 0.000 0.840 360 Q CB -0.305 28.303 28.738 -0.217 0.000 0.898 360 Q HN 0.461 nan 8.270 nan 0.000 0.424 361 W N 1.261 121.932 121.300 -1.048 0.000 2.335 361 W HA -0.216 4.479 4.660 0.057 0.000 0.311 361 W C 2.545 178.703 176.519 -0.602 0.000 1.213 361 W CA 1.653 58.294 57.345 -1.173 0.000 1.274 361 W CB -0.930 28.191 29.460 -0.564 0.000 1.148 361 W HN 0.043 nan 8.180 nan 0.000 0.498 362 S N -0.227 115.286 115.700 -0.312 0.000 2.359 362 S HA -0.330 4.173 4.470 0.056 0.000 0.224 362 S C 2.020 176.495 174.600 -0.209 0.000 1.035 362 S CA 2.053 60.073 58.200 -0.300 0.000 1.018 362 S CB -0.723 62.357 63.200 -0.201 0.000 0.876 362 S HN 0.544 nan 8.310 nan 0.000 0.448 363 Q N -0.186 119.496 119.800 -0.196 0.000 2.061 363 Q HA -0.168 4.205 4.340 0.056 0.000 0.204 363 Q C 2.242 178.162 176.000 -0.134 0.000 0.984 363 Q CA 1.670 57.389 55.803 -0.141 0.000 0.846 363 Q CB -0.194 28.463 28.738 -0.134 0.000 0.902 363 Q HN 0.519 nan 8.270 nan 0.000 0.421 364 Q N -0.175 119.481 119.800 -0.240 0.000 2.230 364 Q HA -0.081 4.293 4.340 0.056 0.000 0.202 364 Q C 2.127 178.158 176.000 0.051 0.000 0.963 364 Q CA 1.451 57.144 55.803 -0.183 0.000 0.866 364 Q CB 0.059 28.470 28.738 -0.546 0.000 0.931 364 Q HN 0.493 nan 8.270 nan 0.000 0.452 365 S N -0.827 114.883 115.700 0.017 0.000 2.561 365 S HA 0.119 4.622 4.470 0.056 0.000 0.225 365 S C 1.331 175.998 174.600 0.111 0.000 0.977 365 S CA 0.600 58.901 58.200 0.169 0.000 0.926 365 S CB -0.075 63.129 63.200 0.005 0.000 0.769 365 S HN 0.441 nan 8.310 nan 0.000 0.533 366 G N 0.880 109.714 108.800 0.057 0.000 2.246 366 G HA2 -0.277 3.717 3.960 0.056 0.000 0.273 366 G HA3 -0.277 3.717 3.960 0.056 0.000 0.273 366 G C 0.318 175.242 174.900 0.040 0.000 1.055 366 G CA 0.371 45.504 45.100 0.054 0.000 0.851 366 G HN 0.678 nan 8.290 nan 0.000 0.500 367 Q N -2.267 117.527 119.800 -0.010 0.000 2.424 367 Q HA -0.176 4.197 4.340 0.056 0.000 0.234 367 Q C 1.558 177.564 176.000 0.010 0.000 0.748 367 Q CA 1.759 57.548 55.803 -0.024 0.000 1.286 367 Q CB -1.677 27.056 28.738 -0.007 0.000 1.494 367 Q HN 0.668 nan 8.270 nan 0.000 0.683 368 N N -0.988 117.740 118.700 0.045 0.000 2.309 368 N HA -0.020 4.754 4.740 0.056 0.000 0.182 368 N C 0.162 175.665 175.510 -0.012 0.000 1.018 368 N CA 1.163 54.277 53.050 0.107 0.000 0.876 368 N CB 0.350 38.908 38.487 0.118 0.000 0.972 368 N HN 0.166 nan 8.380 nan 0.000 0.434 369 V N 0.589 120.392 119.914 -0.186 0.000 2.555 369 V HA 0.438 4.591 4.120 0.056 0.000 0.302 369 V C 0.278 176.202 176.094 -0.282 0.000 1.038 369 V CA -0.662 61.424 62.300 -0.357 0.000 0.887 369 V CB 1.761 32.997 31.823 -0.978 0.000 0.991 369 V HN 0.214 nan 8.190 nan 0.000 0.434 370 T N 0.504 114.958 114.554 -0.166 0.000 2.858 370 T HA 0.673 5.057 4.350 0.056 0.000 0.285 370 T C -0.705 173.968 174.700 -0.045 0.000 1.052 370 T CA -0.707 61.331 62.100 -0.104 0.000 1.009 370 T CB 1.837 70.673 68.868 -0.053 0.000 1.241 370 T HN 0.603 nan 8.240 nan 0.000 0.542 371 c N 1.346 119.938 118.600 -0.013 0.000 2.441 371 c HA 0.933 5.536 4.570 0.056 0.000 0.318 371 c C 0.503 174.606 174.090 0.022 0.000 1.222 371 c CA -0.657 55.697 56.329 0.041 0.000 1.474 371 c CB 0.270 42.806 42.510 0.044 0.000 2.125 371 c HN 1.213 nan 8.230 nan 0.000 0.479 372 A N 2.131 124.966 122.820 0.024 0.000 2.330 372 A HA 0.936 5.290 4.320 0.056 0.000 0.329 372 A C -0.323 177.259 177.584 -0.003 0.000 1.135 372 A CA -0.301 51.731 52.037 -0.009 0.000 0.817 372 A CB 1.419 20.396 19.000 -0.038 0.000 1.269 372 A HN 0.796 nan 8.150 nan 0.000 0.469 373 T N -0.628 113.914 114.554 -0.021 0.000 2.909 373 T HA 0.721 5.104 4.350 0.056 0.000 0.299 373 T C -0.629 174.040 174.700 -0.052 0.000 1.073 373 T CA 0.343 62.429 62.100 -0.024 0.000 0.999 373 T CB 1.316 70.180 68.868 -0.006 0.000 1.098 373 T HN 1.850 nan 8.240 nan 0.000 0.477 374 A N 1.868 124.648 122.820 -0.067 0.000 2.569 374 A HA 0.735 5.088 4.320 0.056 0.000 0.290 374 A C 0.869 178.400 177.584 -0.088 0.000 1.136 374 A CA -0.462 51.523 52.037 -0.086 0.000 0.710 374 A CB 1.092 20.021 19.000 -0.117 0.000 1.303 374 A HN 0.721 nan 8.150 nan 0.000 0.413 375 S N -0.469 115.176 115.700 -0.092 0.000 2.446 375 S HA 0.128 4.631 4.470 0.056 0.000 0.225 375 S C 0.869 175.397 174.600 -0.120 0.000 1.016 375 S CA 1.317 59.461 58.200 -0.094 0.000 0.943 375 S CB -0.147 63.006 63.200 -0.077 0.000 0.786 375 S HN 1.245 nan 8.310 nan 0.000 0.508 376 T N -2.402 112.074 114.554 -0.129 0.000 2.883 376 T HA 0.377 4.760 4.350 0.056 0.000 0.296 376 T C 0.798 175.380 174.700 -0.196 0.000 1.117 376 T CA -0.565 61.447 62.100 -0.148 0.000 1.006 376 T CB 1.377 70.181 68.868 -0.106 0.000 1.191 376 T HN -0.170 nan 8.240 nan 0.000 0.508 377 T N 0.967 115.355 114.554 -0.277 0.000 2.746 377 T HA -0.086 4.297 4.350 0.056 0.000 0.267 377 T C 1.341 175.826 174.700 -0.358 0.000 1.039 377 T CA 1.627 63.468 62.100 -0.432 0.000 1.142 377 T CB -0.545 67.749 68.868 -0.957 0.000 0.866 377 T HN 0.687 nan 8.240 nan 0.000 0.444 378 D N 1.154 121.406 120.400 -0.245 0.000 2.149 378 D HA -0.087 4.587 4.640 0.056 0.000 0.198 378 D C 1.929 178.056 176.300 -0.288 0.000 0.990 378 D CA 0.939 54.880 54.000 -0.100 0.000 0.839 378 D CB -0.365 40.521 40.800 0.143 0.000 0.948 378 D HN 0.298 nan 8.370 nan 0.000 0.460 379 D N -0.551 119.707 120.400 -0.235 0.000 2.144 379 D HA -0.084 4.590 4.640 0.056 0.000 0.200 379 D C 2.128 178.270 176.300 -0.264 0.000 0.978 379 D CA 0.406 54.251 54.000 -0.258 0.000 0.833 379 D CB -0.486 40.211 40.800 -0.171 0.000 0.961 379 D HN 0.202 nan 8.370 nan 0.000 0.470 380 c N 0.403 118.860 118.600 -0.237 0.000 2.429 380 c HA -0.062 4.542 4.570 0.056 0.000 0.277 380 c C 2.806 176.746 174.090 -0.250 0.000 1.262 380 c CA 0.055 56.248 56.329 -0.226 0.000 1.733 380 c CB -0.926 41.453 42.510 -0.219 0.000 2.010 380 c HN 0.341 nan 8.230 nan 0.000 0.483 381 I N 0.040 120.446 120.570 -0.272 0.000 2.208 381 I HA -0.190 4.013 4.170 0.056 0.000 0.245 381 I C 2.389 178.316 176.117 -0.316 0.000 1.097 381 I CA 1.429 62.580 61.300 -0.247 0.000 1.363 381 I CB -0.434 37.476 38.000 -0.149 0.000 1.051 381 I HN 0.150 nan 8.210 nan 0.000 0.413 382 V N 0.911 120.538 119.914 -0.478 0.000 2.358 382 V HA -0.242 3.912 4.120 0.056 0.000 0.246 382 V C 2.369 178.302 176.094 -0.269 0.000 1.047 382 V CA 1.482 63.496 62.300 -0.476 0.000 1.035 382 V CB -0.395 31.071 31.823 -0.596 0.000 0.658 382 V HN 0.355 nan 8.190 nan 0.000 0.452 383 L N -0.409 120.676 121.223 -0.230 0.000 2.012 383 L HA -0.194 4.179 4.340 0.056 0.000 0.210 383 L C 2.501 179.285 176.870 -0.144 0.000 1.073 383 L CA 1.386 56.127 54.840 -0.165 0.000 0.748 383 L CB -0.784 41.185 42.059 -0.149 0.000 0.891 383 L HN 0.216 nan 8.230 nan 0.000 0.431 384 V N 0.144 119.962 119.914 -0.161 0.000 2.332 384 V HA -0.295 3.858 4.120 0.056 0.000 0.248 384 V C 2.426 178.457 176.094 -0.105 0.000 1.055 384 V CA 1.676 63.895 62.300 -0.135 0.000 1.038 384 V CB -0.412 31.320 31.823 -0.153 0.000 0.651 384 V HN 0.353 nan 8.190 nan 0.000 0.450 385 L N -0.547 120.607 121.223 -0.115 0.000 2.083 385 L HA -0.178 4.195 4.340 0.056 0.000 0.209 385 L C 2.488 179.316 176.870 -0.070 0.000 1.083 385 L CA 1.594 56.386 54.840 -0.081 0.000 0.752 385 L CB -0.563 41.449 42.059 -0.078 0.000 0.899 385 L HN 0.276 nan 8.230 nan 0.000 0.433 386 K N -0.138 120.210 120.400 -0.086 0.000 2.439 386 K HA 0.022 4.375 4.320 0.056 0.000 0.197 386 K C 1.246 177.812 176.600 -0.057 0.000 1.041 386 K CA 0.677 56.923 56.287 -0.068 0.000 0.970 386 K CB 0.040 32.493 32.500 -0.079 0.000 0.773 386 K HN 0.453 nan 8.250 nan 0.000 0.479 387 G N 1.817 110.581 108.800 -0.060 0.000 2.136 387 G HA2 -0.275 3.719 3.960 0.056 0.000 0.242 387 G HA3 -0.275 3.719 3.960 0.056 0.000 0.242 387 G C 0.343 175.214 174.900 -0.049 0.000 0.989 387 G CA 0.408 45.479 45.100 -0.048 0.000 0.682 387 G HN 0.455 nan 8.290 nan 0.000 0.522 388 E N -0.338 119.825 120.200 -0.062 0.000 2.472 388 E HA 0.520 4.904 4.350 0.056 0.000 0.196 388 E C 1.109 177.671 176.600 -0.063 0.000 1.033 388 E CA 0.628 56.993 56.400 -0.059 0.000 0.886 388 E CB 0.549 30.210 29.700 -0.065 0.000 0.944 388 E HN 0.853 nan 8.360 nan 0.000 0.492 389 A N 0.204 122.978 122.820 -0.077 0.000 2.566 389 A HA 0.360 4.713 4.320 0.056 0.000 0.292 389 A C -0.578 176.955 177.584 -0.086 0.000 1.112 389 A CA -0.695 51.292 52.037 -0.084 0.000 0.707 389 A CB 1.394 20.318 19.000 -0.126 0.000 1.302 389 A HN -0.122 nan 8.150 nan 0.000 0.409 390 D N -0.198 120.155 120.400 -0.079 0.000 2.323 390 D HA 0.433 5.107 4.640 0.056 0.000 0.218 390 D C 0.599 176.816 176.300 -0.138 0.000 0.973 390 D CA 1.806 55.771 54.000 -0.058 0.000 0.890 390 D CB 0.780 41.597 40.800 0.029 0.000 1.011 390 D HN 0.908 nan 8.370 nan 0.000 0.499 391 A N 0.192 122.828 122.820 -0.307 0.000 2.608 391 A HA 0.644 4.998 4.320 0.056 0.000 0.292 391 A C -1.657 175.259 177.584 -1.112 0.000 1.066 391 A CA -0.768 50.952 52.037 -0.529 0.000 0.676 391 A CB 1.025 19.804 19.000 -0.368 0.000 1.277 391 A HN 0.128 nan 8.150 nan 0.000 0.413 392 L N -1.042 119.632 121.223 -0.915 0.000 2.671 392 L HA 0.793 5.166 4.340 0.056 0.000 0.259 392 L C -0.946 175.750 176.870 -0.290 0.000 1.021 392 L CA -0.981 53.296 54.840 -0.938 0.000 0.871 392 L CB 1.897 43.615 42.059 -0.568 0.000 1.472 392 L HN 0.653 nan 8.230 nan 0.000 0.410 393 N N 0.838 119.541 118.700 0.006 0.000 2.499 393 N HA 0.709 5.483 4.740 0.056 0.000 0.281 393 N C -1.478 174.089 175.510 0.095 0.000 1.098 393 N CA -0.178 52.966 53.050 0.158 0.000 0.979 393 N CB 0.987 39.593 38.487 0.198 0.000 1.121 393 N HN 0.670 nan 8.380 nan 0.000 0.466 394 L N 1.417 122.711 121.223 0.118 0.000 2.388 394 L HA 0.386 4.760 4.340 0.056 0.000 0.264 394 L C -0.301 176.544 176.870 -0.042 0.000 0.998 394 L CA -1.228 53.668 54.840 0.093 0.000 0.817 394 L CB 1.951 44.087 42.059 0.129 0.000 1.338 394 L HN 0.583 nan 8.230 nan 0.000 0.414 395 D N 0.915 121.159 120.400 -0.260 0.000 2.382 395 D HA 0.128 4.802 4.640 0.056 0.000 0.240 395 D C 1.312 177.643 176.300 0.051 0.000 1.146 395 D CA 0.558 54.235 54.000 -0.539 0.000 0.897 395 D CB 1.743 42.268 40.800 -0.459 0.000 1.197 395 D HN 0.619 nan 8.370 nan 0.000 0.432 396 G N 2.031 110.984 108.800 0.256 0.000 2.469 396 G HA2 -0.239 3.754 3.960 0.056 0.000 0.220 396 G HA3 -0.239 3.754 3.960 0.056 0.000 0.220 396 G C 1.385 176.499 174.900 0.357 0.000 1.136 396 G CA 0.729 46.073 45.100 0.408 0.000 0.759 396 G HN 0.630 nan 8.290 nan 0.000 0.562 397 G N -0.346 108.588 108.800 0.223 0.000 2.432 397 G HA2 -0.146 3.847 3.960 0.056 0.000 0.219 397 G HA3 -0.146 3.847 3.960 0.056 0.000 0.219 397 G C 1.572 176.549 174.900 0.129 0.000 1.135 397 G CA 0.892 46.049 45.100 0.095 0.000 0.767 397 G HN 0.432 nan 8.290 nan 0.000 0.550 398 Y N 0.461 120.846 120.300 0.143 0.000 2.337 398 Y HA 0.206 4.791 4.550 0.058 0.000 0.293 398 Y C 2.676 178.640 175.900 0.106 0.000 1.123 398 Y CA -0.452 57.711 58.100 0.104 0.000 1.201 398 Y CB -0.368 38.122 38.460 0.050 0.000 1.011 398 Y HN 0.126 nan 8.280 nan 0.000 0.545 399 I N -1.137 119.607 120.570 0.290 0.000 2.208 399 I HA -0.396 3.807 4.170 0.056 0.000 0.245 399 I C 2.281 178.510 176.117 0.187 0.000 1.097 399 I CA 1.839 63.276 61.300 0.228 0.000 1.363 399 I CB -0.556 37.629 38.000 0.308 0.000 1.051 399 I HN 0.184 nan 8.210 nan 0.000 0.413 400 Y N 1.808 122.184 120.300 0.128 0.000 2.128 400 Y HA -0.325 4.260 4.550 0.058 0.000 0.284 400 Y C 2.763 178.617 175.900 -0.077 0.000 1.154 400 Y CA 2.431 60.576 58.100 0.075 0.000 1.149 400 Y CB -0.539 37.946 38.460 0.041 0.000 0.976 400 Y HN 0.064 nan 8.280 nan 0.000 0.505 401 T N 0.647 115.292 114.554 0.152 0.000 2.635 401 T HA -0.279 4.105 4.350 0.056 0.000 0.267 401 T C 2.066 176.719 174.700 -0.078 0.000 1.040 401 T CA 1.769 63.890 62.100 0.035 0.000 1.156 401 T CB -0.884 68.092 68.868 0.179 0.000 0.863 401 T HN 0.522 nan 8.240 nan 0.000 0.430 402 A N 1.250 124.051 122.820 -0.031 0.000 1.933 402 A HA 0.143 4.496 4.320 0.056 0.000 0.218 402 A C 2.632 180.061 177.584 -0.258 0.000 1.175 402 A CA 1.836 53.832 52.037 -0.068 0.000 0.628 402 A CB -1.324 17.657 19.000 -0.030 0.000 0.814 402 A HN 0.522 nan 8.150 nan 0.000 0.444 403 G N -0.274 108.203 108.800 -0.538 0.000 2.418 403 G HA2 -0.206 3.787 3.960 0.056 0.000 0.217 403 G HA3 -0.206 3.787 3.960 0.056 0.000 0.217 403 G C 1.593 175.828 174.900 -1.108 0.000 1.158 403 G CA 0.929 45.334 45.100 -1.159 0.000 0.771 403 G HN 0.412 nan 8.290 nan 0.000 0.545 404 K N -0.063 119.773 120.400 -0.940 0.000 2.211 404 K HA -0.066 4.288 4.320 0.056 0.000 0.204 404 K C 2.129 178.573 176.600 -0.259 0.000 1.047 404 K CA 0.822 56.815 56.287 -0.489 0.000 0.935 404 K CB -0.465 31.783 32.500 -0.421 0.000 0.728 404 K HN 0.363 nan 8.250 nan 0.000 0.452 405 c N -0.190 118.280 118.600 -0.217 0.000 2.697 405 c HA 0.225 4.828 4.570 0.056 0.000 0.267 405 c C 1.484 175.530 174.090 -0.073 0.000 1.278 405 c CA 0.282 56.562 56.329 -0.082 0.000 1.708 405 c CB -0.641 41.888 42.510 0.031 0.000 1.860 405 c HN 0.714 nan 8.230 nan 0.000 0.589 406 G N 0.433 109.162 108.800 -0.118 0.000 2.179 406 G HA2 -0.175 3.819 3.960 0.056 0.000 0.220 406 G HA3 -0.175 3.819 3.960 0.056 0.000 0.220 406 G C 0.010 174.880 174.900 -0.051 0.000 0.990 406 G CA -0.376 44.688 45.100 -0.061 0.000 0.646 406 G HN 0.464 nan 8.290 nan 0.000 0.517 407 L N 1.070 122.243 121.223 -0.083 0.000 2.418 407 L HA 0.657 5.030 4.340 0.056 0.000 0.265 407 L C 1.053 177.905 176.870 -0.029 0.000 1.143 407 L CA -0.791 54.016 54.840 -0.054 0.000 0.809 407 L CB 1.383 43.404 42.059 -0.064 0.000 1.124 407 L HN 0.287 nan 8.230 nan 0.000 0.456 408 V N -0.095 119.823 119.914 0.005 0.000 2.769 408 V HA 0.640 4.793 4.120 0.056 0.000 0.312 408 V C -2.567 173.541 176.094 0.022 0.000 1.061 408 V CA -2.408 59.918 62.300 0.043 0.000 0.931 408 V CB 1.522 33.377 31.823 0.054 0.000 1.010 408 V HN 0.535 nan 8.190 nan 0.000 0.433 409 P HA 0.344 nan 4.420 nan 0.000 0.275 409 P C 0.182 177.462 177.300 -0.034 0.000 1.227 409 P CA -0.043 63.009 63.100 -0.079 0.000 0.781 409 P CB 1.909 33.455 31.700 -0.257 0.000 0.906 410 V N 2.581 122.486 119.914 -0.014 0.000 2.948 410 V HA 0.250 4.404 4.120 0.056 0.000 0.234 410 V C 0.777 176.907 176.094 0.060 0.000 1.205 410 V CA 0.729 63.058 62.300 0.048 0.000 1.234 410 V CB -0.104 31.776 31.823 0.095 0.000 1.020 410 V HN 0.375 nan 8.190 nan 0.000 0.491 411 L N -0.486 120.781 121.223 0.073 0.000 2.465 411 L HA 0.832 5.206 4.340 0.056 0.000 0.257 411 L C -0.960 175.966 176.870 0.093 0.000 0.988 411 L CA -0.540 54.358 54.840 0.096 0.000 0.827 411 L CB 2.202 44.349 42.059 0.148 0.000 1.397 411 L HN 0.152 nan 8.230 nan 0.000 0.410 412 A N 0.986 123.870 122.820 0.106 0.000 2.355 412 A HA 0.618 4.971 4.320 0.056 0.000 0.324 412 A C -0.615 177.053 177.584 0.140 0.000 1.117 412 A CA -0.553 51.579 52.037 0.158 0.000 0.785 412 A CB 0.979 20.135 19.000 0.259 0.000 1.254 412 A HN 0.737 nan 8.150 nan 0.000 0.453 413 E N 0.868 121.170 120.200 0.170 0.000 2.452 413 E HA -0.001 4.383 4.350 0.056 0.000 0.261 413 E C -0.513 176.098 176.600 0.018 0.000 0.987 413 E CA 0.472 56.905 56.400 0.054 0.000 0.926 413 E CB 0.417 30.165 29.700 0.080 0.000 0.934 413 E HN 0.585 nan 8.360 nan 0.000 0.452 414 N N 2.297 120.950 118.700 -0.079 0.000 2.491 414 N HA 0.116 4.889 4.740 0.056 0.000 0.274 414 N C -0.608 174.828 175.510 -0.125 0.000 1.023 414 N CA -0.571 52.437 53.050 -0.069 0.000 0.902 414 N CB 0.940 39.392 38.487 -0.059 0.000 1.267 414 N HN 0.391 nan 8.380 nan 0.000 0.503 415 R N 1.733 122.170 120.500 -0.104 0.000 2.580 415 R HA 0.350 4.723 4.340 0.056 0.000 0.267 415 R C -0.268 175.973 176.300 -0.098 0.000 1.125 415 R CA -0.737 55.289 56.100 -0.123 0.000 1.188 415 R CB 0.455 30.679 30.300 -0.127 0.000 1.155 415 R HN 0.133 nan 8.270 nan 0.000 0.586 416 K N 1.201 121.542 120.400 -0.099 0.000 2.527 416 K HA 0.004 4.357 4.320 0.056 0.000 0.278 416 K C 0.185 176.739 176.600 -0.076 0.000 0.981 416 K CA 0.311 56.549 56.287 -0.081 0.000 1.009 416 K CB 0.417 32.867 32.500 -0.083 0.000 0.895 416 K HN 0.868 nan 8.250 nan 0.000 0.493 417 S N 0.160 115.825 115.700 -0.058 0.000 2.801 417 S HA 0.540 5.044 4.470 0.056 0.000 0.312 417 S C 0.693 175.260 174.600 -0.054 0.000 1.112 417 S CA -0.588 57.582 58.200 -0.050 0.000 0.943 417 S CB 1.618 64.807 63.200 -0.018 0.000 1.269 417 S HN 0.406 nan 8.310 nan 0.000 0.558 418 S N 0.232 115.903 115.700 -0.049 0.000 2.885 418 S HA 0.391 4.894 4.470 0.056 0.000 0.172 418 S C 0.011 174.594 174.600 -0.029 0.000 0.703 418 S CA -0.359 57.814 58.200 -0.045 0.000 0.820 418 S CB -0.624 62.541 63.200 -0.058 0.000 0.766 418 S HN 0.682 nan 8.310 nan 0.000 0.605 419 K N 1.494 121.872 120.400 -0.038 0.000 2.579 419 K HA -0.191 4.162 4.320 0.056 0.000 0.267 419 K C -0.512 176.104 176.600 0.027 0.000 1.011 419 K CA 1.029 57.285 56.287 -0.051 0.000 1.078 419 K CB -0.471 31.997 32.500 -0.053 0.000 0.782 419 K HN 0.641 nan 8.250 nan 0.000 0.468 420 H N -0.755 118.299 119.070 -0.026 0.000 2.839 420 H HA -0.138 4.451 4.556 0.055 0.000 0.298 420 H C 0.686 176.001 175.328 -0.021 0.000 1.224 420 H CA 0.832 56.868 56.048 -0.020 0.000 1.144 420 H CB -1.367 28.385 29.762 -0.018 0.000 1.372 420 H HN 0.565 nan 8.280 nan 0.000 0.408 421 S N -1.496 114.230 115.700 0.043 0.000 2.522 421 S HA -0.089 4.415 4.470 0.056 0.000 0.227 421 S C 1.957 176.568 174.600 0.017 0.000 0.986 421 S CA 0.670 58.882 58.200 0.020 0.000 0.929 421 S CB 0.296 63.490 63.200 -0.009 0.000 0.769 421 S HN 0.638 nan 8.310 nan 0.000 0.529 422 S N 1.363 117.079 115.700 0.027 0.000 2.458 422 S HA 0.247 4.751 4.470 0.056 0.000 0.223 422 S C 0.626 175.239 174.600 0.022 0.000 1.019 422 S CA -0.143 58.068 58.200 0.019 0.000 0.937 422 S CB -0.454 62.755 63.200 0.016 0.000 0.788 422 S HN 0.326 nan 8.310 nan 0.000 0.511 423 L N 2.238 123.483 121.223 0.037 0.000 2.436 423 L HA 0.398 4.771 4.340 0.056 0.000 0.265 423 L C 0.384 177.260 176.870 0.010 0.000 1.168 423 L CA -0.680 54.175 54.840 0.025 0.000 0.815 423 L CB 0.086 42.162 42.059 0.028 0.000 1.109 423 L HN 0.059 nan 8.230 nan 0.000 0.462 424 D N -0.091 120.310 120.400 0.002 0.000 2.449 424 D HA -0.069 4.605 4.640 0.056 0.000 0.236 424 D C 0.962 177.256 176.300 -0.011 0.000 1.149 424 D CA 0.004 54.001 54.000 -0.005 0.000 0.878 424 D CB 1.087 41.884 40.800 -0.005 0.000 1.198 424 D HN 0.630 nan 8.370 nan 0.000 0.446 425 c N 2.818 121.408 118.600 -0.016 0.000 2.391 425 c HA -0.161 4.442 4.570 0.056 0.000 0.276 425 c C 2.446 176.522 174.090 -0.023 0.000 1.217 425 c CA 0.986 57.300 56.329 -0.025 0.000 1.766 425 c CB -0.922 41.567 42.510 -0.035 0.000 2.046 425 c HN 0.600 nan 8.230 nan 0.000 0.475 426 V N 0.707 120.614 119.914 -0.013 0.000 2.913 426 V HA -0.081 4.072 4.120 0.056 0.000 0.260 426 V C 1.858 177.950 176.094 -0.004 0.000 1.098 426 V CA 1.707 64.005 62.300 -0.003 0.000 1.121 426 V CB -0.514 31.313 31.823 0.007 0.000 0.714 426 V HN 0.639 nan 8.190 nan 0.000 0.487 427 L N -1.362 119.852 121.223 -0.014 0.000 2.858 427 L HA 0.293 4.667 4.340 0.056 0.000 0.251 427 L C 1.133 177.968 176.870 -0.058 0.000 1.149 427 L CA -0.099 54.727 54.840 -0.024 0.000 0.955 427 L CB 0.247 42.298 42.059 -0.013 0.000 1.289 427 L HN 0.069 nan 8.230 nan 0.000 0.542 428 R N 2.353 122.818 120.500 -0.058 0.000 2.347 428 R HA 0.218 4.591 4.340 0.056 0.000 0.304 428 R C -2.287 173.926 176.300 -0.145 0.000 1.072 428 R CA -1.569 54.471 56.100 -0.100 0.000 0.980 428 R CB 0.753 31.030 30.300 -0.039 0.000 0.986 428 R HN -0.171 nan 8.270 nan 0.000 0.448 429 P HA -0.021 nan 4.420 nan 0.000 0.267 429 P C -0.402 176.839 177.300 -0.097 0.000 1.205 429 P CA 0.044 63.006 63.100 -0.229 0.000 0.765 429 P CB 0.759 32.208 31.700 -0.419 0.000 0.828 430 T N -0.410 114.126 114.554 -0.030 0.000 2.802 430 T HA 0.116 4.499 4.350 0.056 0.000 0.305 430 T C 0.743 175.439 174.700 -0.007 0.000 1.053 430 T CA -0.022 62.080 62.100 0.004 0.000 1.058 430 T CB 0.774 69.677 68.868 0.059 0.000 0.988 430 T HN 0.423 nan 8.240 nan 0.000 0.539 431 E N 0.177 120.374 120.200 -0.005 0.000 2.453 431 E HA 0.392 4.775 4.350 0.056 0.000 0.211 431 E C 0.910 177.478 176.600 -0.052 0.000 0.897 431 E CA -0.035 56.350 56.400 -0.024 0.000 1.063 431 E CB 0.512 30.198 29.700 -0.023 0.000 1.080 431 E HN 1.131 nan 8.360 nan 0.000 0.512 432 G N 1.604 110.389 108.800 -0.025 0.000 2.721 432 G HA2 -0.217 3.777 3.960 0.056 0.000 0.686 432 G HA3 -0.217 3.777 3.960 0.056 0.000 0.686 432 G C -0.685 174.184 174.900 -0.052 0.000 1.236 432 G CA -0.339 44.720 45.100 -0.070 0.000 0.786 432 G HN 0.214 nan 8.290 nan 0.000 0.616 433 Y N -0.865 119.365 120.300 -0.118 0.000 2.534 433 Y HA 0.833 5.414 4.550 0.051 0.000 0.329 433 Y C 0.418 176.223 175.900 -0.158 0.000 1.154 433 Y CA -1.920 56.094 58.100 -0.143 0.000 1.192 433 Y CB 1.270 39.640 38.460 -0.150 0.000 1.275 433 Y HN 0.527 nan 8.280 nan 0.000 0.491 434 L N 3.204 124.436 121.223 0.015 0.000 2.255 434 L HA 0.596 4.970 4.340 0.056 0.000 0.289 434 L C 0.102 177.010 176.870 0.062 0.000 1.046 434 L CA -0.996 53.792 54.840 -0.087 0.000 0.816 434 L CB 1.021 43.014 42.059 -0.110 0.000 1.197 434 L HN 0.916 nan 8.230 nan 0.000 0.427 435 A N 4.496 127.337 122.820 0.035 0.000 2.409 435 A HA 0.588 4.941 4.320 0.056 0.000 0.262 435 A C -0.074 177.611 177.584 0.168 0.000 1.113 435 A CA -0.327 51.792 52.037 0.138 0.000 0.790 435 A CB 0.539 19.588 19.000 0.082 0.000 1.046 435 A HN 0.580 nan 8.150 nan 0.000 0.496 436 V N -0.987 119.051 119.914 0.207 0.000 3.040 436 V HA 0.938 5.092 4.120 0.056 0.000 0.312 436 V C -0.055 176.194 176.094 0.260 0.000 1.115 436 V CA -0.549 61.873 62.300 0.203 0.000 0.998 436 V CB 1.521 33.438 31.823 0.156 0.000 1.042 436 V HN 1.630 nan 8.190 nan 0.000 0.433 437 A N 2.140 125.108 122.820 0.246 0.000 2.287 437 A HA 0.859 5.213 4.320 0.056 0.000 0.317 437 A C -0.586 177.047 177.584 0.083 0.000 1.220 437 A CA -0.601 51.537 52.037 0.169 0.000 0.835 437 A CB 1.056 20.281 19.000 0.375 0.000 1.180 437 A HN 1.385 nan 8.150 nan 0.000 0.500 438 V N 3.282 123.199 119.914 0.005 0.000 2.555 438 V HA 0.713 4.866 4.120 0.056 0.000 0.302 438 V C 0.222 176.361 176.094 0.074 0.000 1.038 438 V CA -0.478 61.884 62.300 0.103 0.000 0.887 438 V CB 1.226 33.163 31.823 0.189 0.000 0.991 438 V HN 1.118 nan 8.190 nan 0.000 0.434 439 V N 0.950 120.945 119.914 0.136 0.000 3.158 439 V HA 0.738 4.891 4.120 0.056 0.000 0.311 439 V C -0.647 175.506 176.094 0.098 0.000 1.181 439 V CA -1.183 61.164 62.300 0.078 0.000 1.054 439 V CB 2.304 34.146 31.823 0.030 0.000 1.085 439 V HN 0.654 nan 8.190 nan 0.000 0.446 440 K N 1.484 121.861 120.400 -0.038 0.000 2.249 440 K HA 0.259 4.613 4.320 0.056 0.000 0.280 440 K C 0.868 177.390 176.600 -0.129 0.000 1.033 440 K CA -0.136 56.032 56.287 -0.200 0.000 0.946 440 K CB 1.460 33.816 32.500 -0.239 0.000 1.005 440 K HN 0.883 nan 8.250 nan 0.000 0.469 441 K N 2.317 122.622 120.400 -0.158 0.000 2.113 441 K HA -0.211 4.143 4.320 0.056 0.000 0.208 441 K C 1.519 178.070 176.600 -0.082 0.000 1.047 441 K CA 1.747 57.981 56.287 -0.089 0.000 0.928 441 K CB 0.027 32.471 32.500 -0.093 0.000 0.716 441 K HN 0.620 nan 8.250 nan 0.000 0.446 442 A N 1.252 124.002 122.820 -0.116 0.000 2.070 442 A HA -0.119 4.234 4.320 0.056 0.000 0.220 442 A C 1.229 178.773 177.584 -0.066 0.000 1.159 442 A CA 0.963 52.947 52.037 -0.089 0.000 0.656 442 A CB -0.367 18.569 19.000 -0.106 0.000 0.800 442 A HN 0.329 nan 8.150 nan 0.000 0.453 443 N N 1.706 120.366 118.700 -0.066 0.000 3.050 443 N HA 0.090 4.864 4.740 0.056 0.000 0.289 443 N C -0.751 174.744 175.510 -0.025 0.000 1.209 443 N CA 0.065 53.088 53.050 -0.045 0.000 1.154 443 N CB -0.411 38.047 38.487 -0.047 0.000 1.444 443 N HN 0.520 nan 8.380 nan 0.000 0.529 444 E N -0.607 119.579 120.200 -0.023 0.000 2.383 444 E HA 0.281 4.664 4.350 0.056 0.000 0.264 444 E C 1.035 177.634 176.600 -0.002 0.000 1.050 444 E CA 0.274 56.667 56.400 -0.011 0.000 0.896 444 E CB 0.511 30.203 29.700 -0.013 0.000 0.982 444 E HN 0.521 nan 8.360 nan 0.000 0.424 445 G N 1.934 110.740 108.800 0.009 0.000 2.189 445 G HA2 -0.298 3.696 3.960 0.056 0.000 0.267 445 G HA3 -0.298 3.696 3.960 0.056 0.000 0.267 445 G C 0.009 174.922 174.900 0.021 0.000 0.975 445 G CA 0.270 45.379 45.100 0.015 0.000 0.644 445 G HN 0.382 nan 8.290 nan 0.000 0.537 446 L N 2.683 123.918 121.223 0.021 0.000 2.369 446 L HA 0.665 5.039 4.340 0.056 0.000 0.279 446 L C 0.887 177.795 176.870 0.064 0.000 1.108 446 L CA 0.797 55.656 54.840 0.033 0.000 0.852 446 L CB 0.558 42.630 42.059 0.022 0.000 1.169 446 L HN 0.592 nan 8.230 nan 0.000 0.452 447 T N 1.192 115.796 114.554 0.084 0.000 2.831 447 T HA 0.181 4.564 4.350 0.056 0.000 0.287 447 T C 0.737 175.553 174.700 0.193 0.000 1.070 447 T CA -0.543 61.642 62.100 0.142 0.000 1.010 447 T CB 0.336 69.285 68.868 0.134 0.000 1.264 447 T HN 0.693 nan 8.240 nan 0.000 0.532 448 W N 1.179 122.538 121.300 0.099 0.000 2.342 448 W HA -0.140 4.545 4.660 0.042 0.000 0.297 448 W C 0.828 177.431 176.519 0.141 0.000 1.213 448 W CA 1.566 58.992 57.345 0.136 0.000 1.251 448 W CB -0.369 29.155 29.460 0.106 0.000 1.136 448 W HN 0.627 nan 8.180 nan 0.000 0.526 449 N N 0.190 118.973 118.700 0.138 0.000 2.461 449 N HA -0.081 4.693 4.740 0.056 0.000 0.188 449 N C 0.970 176.477 175.510 -0.004 0.000 1.134 449 N CA 1.308 54.391 53.050 0.055 0.000 0.878 449 N CB 0.027 38.595 38.487 0.135 0.000 0.972 449 N HN 0.103 nan 8.380 nan 0.000 0.456 450 S N -0.748 114.947 115.700 -0.008 0.000 2.711 450 S HA 0.305 4.809 4.470 0.056 0.000 0.247 450 S C 1.223 175.792 174.600 -0.051 0.000 1.079 450 S CA -0.457 57.724 58.200 -0.031 0.000 1.050 450 S CB -0.338 62.858 63.200 -0.007 0.000 0.885 450 S HN 0.065 nan 8.310 nan 0.000 0.498 451 L N 0.572 121.757 121.223 -0.063 0.000 2.313 451 L HA 0.195 4.569 4.340 0.056 0.000 0.214 451 L C 1.362 178.098 176.870 -0.223 0.000 1.119 451 L CA 0.488 55.339 54.840 0.018 0.000 0.809 451 L CB -0.175 41.975 42.059 0.152 0.000 0.933 451 L HN 0.319 nan 8.230 nan 0.000 0.449 452 K N 0.916 120.989 120.400 -0.544 0.000 2.484 452 K HA -0.119 4.235 4.320 0.056 0.000 0.280 452 K C 0.110 176.400 176.600 -0.517 0.000 1.013 452 K CA 0.503 56.159 56.287 -1.051 0.000 1.029 452 K CB 0.260 32.304 32.500 -0.760 0.000 0.902 452 K HN 0.100 nan 8.250 nan 0.000 0.481 453 D N 1.141 121.246 120.400 -0.491 0.000 3.077 453 D HA -0.164 4.509 4.640 0.056 0.000 0.212 453 D C -0.552 175.721 176.300 -0.046 0.000 1.125 453 D CA 1.069 54.953 54.000 -0.194 0.000 0.970 453 D CB -0.440 40.264 40.800 -0.160 0.000 1.110 453 D HN 0.496 nan 8.370 nan 0.000 0.419 454 K N 0.590 121.014 120.400 0.040 0.000 2.177 454 K HA 0.472 4.825 4.320 0.056 0.000 0.238 454 K C 0.789 177.520 176.600 0.219 0.000 1.015 454 K CA -0.419 55.942 56.287 0.123 0.000 0.922 454 K CB 1.156 33.735 32.500 0.132 0.000 1.127 454 K HN -0.022 nan 8.250 nan 0.000 0.469 455 K N 0.966 121.415 120.400 0.081 0.000 2.183 455 K HA 0.245 4.598 4.320 0.056 0.000 0.274 455 K C -0.149 176.369 176.600 -0.138 0.000 1.009 455 K CA -0.377 55.919 56.287 0.016 0.000 0.888 455 K CB 1.218 33.706 32.500 -0.019 0.000 1.078 455 K HN 0.671 nan 8.250 nan 0.000 0.459 456 S N 0.720 116.278 115.700 -0.237 0.000 2.566 456 S HA 0.576 5.079 4.470 0.056 0.000 0.298 456 S C -0.554 173.900 174.600 -0.244 0.000 1.083 456 S CA -0.893 57.022 58.200 -0.475 0.000 0.978 456 S CB 1.081 63.622 63.200 -1.099 0.000 1.073 456 S HN 0.605 nan 8.310 nan 0.000 0.491 457 c N 3.265 121.654 118.600 -0.351 0.000 2.340 457 c HA 0.667 5.270 4.570 0.056 0.000 0.323 457 c C -0.321 173.672 174.090 -0.162 0.000 1.260 457 c CA -0.622 55.607 56.329 -0.167 0.000 1.464 457 c CB -0.347 42.045 42.510 -0.198 0.000 2.156 457 c HN 0.909 nan 8.230 nan 0.000 0.476 458 H N 1.075 120.237 119.070 0.153 0.000 2.622 458 H HA 0.275 4.867 4.556 0.060 0.000 0.363 458 H C 0.946 176.351 175.328 0.129 0.000 1.151 458 H CA -0.032 56.161 56.048 0.242 0.000 1.184 458 H CB 2.121 32.094 29.762 0.351 0.000 1.643 458 H HN 0.720 nan 8.280 nan 0.000 0.531 459 T N 0.221 114.887 114.554 0.187 0.000 2.708 459 T HA 0.113 4.496 4.350 0.056 0.000 0.266 459 T C 0.833 175.474 174.700 -0.099 0.000 1.037 459 T CA 0.852 62.913 62.100 -0.066 0.000 1.146 459 T CB 0.158 68.892 68.868 -0.223 0.000 0.865 459 T HN 0.720 nan 8.240 nan 0.000 0.435 460 A N -0.377 122.465 122.820 0.038 0.000 2.581 460 A HA 0.555 4.909 4.320 0.056 0.000 0.294 460 A C -0.696 176.842 177.584 -0.075 0.000 1.035 460 A CA -0.804 51.267 52.037 0.057 0.000 0.684 460 A CB 0.733 19.845 19.000 0.186 0.000 1.282 460 A HN 0.343 nan 8.150 nan 0.000 0.417 461 V N 2.221 121.926 119.914 -0.349 0.000 2.814 461 V HA 0.230 4.383 4.120 0.056 0.000 0.307 461 V C 0.895 176.686 176.094 -0.506 0.000 1.089 461 V CA 2.005 63.743 62.300 -0.937 0.000 1.212 461 V CB 0.400 31.616 31.823 -1.013 0.000 0.912 461 V HN 1.102 nan 8.190 nan 0.000 0.497 462 D N 0.971 121.040 120.400 -0.552 0.000 2.876 462 D HA -0.146 4.528 4.640 0.056 0.000 0.196 462 D C 0.585 176.740 176.300 -0.242 0.000 1.014 462 D CA 1.202 55.075 54.000 -0.210 0.000 1.012 462 D CB -0.538 40.196 40.800 -0.111 0.000 1.080 462 D HN 0.719 nan 8.370 nan 0.000 0.438 463 R N 0.093 120.471 120.500 -0.204 0.000 2.528 463 R HA 0.476 4.849 4.340 0.056 0.000 0.271 463 R C 1.586 177.934 176.300 0.080 0.000 1.056 463 R CA 0.088 56.063 56.100 -0.207 0.000 1.117 463 R CB 0.582 30.759 30.300 -0.206 0.000 1.085 463 R HN -0.061 nan 8.270 nan 0.000 0.530 464 T N 1.154 115.793 114.554 0.142 0.000 2.588 464 T HA -0.210 4.173 4.350 0.056 0.000 0.261 464 T C 1.790 176.592 174.700 0.170 0.000 1.069 464 T CA 1.860 64.079 62.100 0.199 0.000 1.172 464 T CB -0.239 68.725 68.868 0.161 0.000 0.863 464 T HN 0.738 nan 8.240 nan 0.000 0.408 465 A N 1.058 124.040 122.820 0.270 0.000 1.929 465 A HA 0.260 4.613 4.320 0.056 0.000 0.216 465 A C 2.550 180.303 177.584 0.282 0.000 1.176 465 A CA 1.572 53.782 52.037 0.289 0.000 0.628 465 A CB -1.127 18.153 19.000 0.467 0.000 0.816 465 A HN 0.532 nan 8.150 nan 0.000 0.444 466 G N -2.893 106.075 108.800 0.280 0.000 2.572 466 G HA2 -0.020 3.974 3.960 0.056 0.000 0.216 466 G HA3 -0.020 3.974 3.960 0.056 0.000 0.216 466 G C 1.152 176.318 174.900 0.443 0.000 1.133 466 G CA 0.958 46.265 45.100 0.345 0.000 0.791 466 G HN 0.630 nan 8.290 nan 0.000 0.538 467 W N -0.693 120.640 121.300 0.055 0.000 5.441 467 W HA 0.060 4.756 4.660 0.059 0.000 0.169 467 W C 1.365 177.823 176.519 -0.103 0.000 1.574 467 W CA 0.148 57.466 57.345 -0.046 0.000 2.017 467 W CB -0.355 29.041 29.460 -0.105 0.000 0.678 467 W HN 0.034 nan 8.180 nan 0.000 1.088 468 N N 1.731 120.489 118.700 0.096 0.000 2.069 468 N HA -0.172 4.602 4.740 0.056 0.000 0.191 468 N C 1.560 177.031 175.510 -0.065 0.000 1.031 468 N CA 2.263 55.328 53.050 0.024 0.000 0.852 468 N CB -0.699 37.904 38.487 0.192 0.000 1.018 468 N HN 0.091 nan 8.380 nan 0.000 0.423 469 I N 1.671 122.229 120.570 -0.021 0.000 2.133 469 I HA -0.137 4.067 4.170 0.056 0.000 0.238 469 I C -0.633 175.414 176.117 -0.117 0.000 1.074 469 I CA 1.343 62.612 61.300 -0.051 0.000 1.342 469 I CB -2.412 35.562 38.000 -0.044 0.000 1.053 469 I HN 0.092 nan 8.210 nan 0.000 0.404 470 P HA -0.133 nan 4.420 nan 0.000 0.216 470 P C 1.857 178.951 177.300 -0.344 0.000 1.153 470 P CA 1.513 64.442 63.100 -0.285 0.000 0.848 470 P CB -0.093 31.041 31.700 -0.942 0.000 0.787 471 M N -0.689 118.570 119.600 -0.568 0.000 2.319 471 M HA 0.057 4.571 4.480 0.056 0.000 0.265 471 M C 2.381 178.438 176.300 -0.405 0.000 1.068 471 M CA 1.370 56.269 55.300 -0.667 0.000 1.118 471 M CB -2.229 29.569 32.600 -1.336 0.000 1.395 471 M HN -0.026 nan 8.290 nan 0.000 0.435 472 G N 0.503 109.126 108.800 -0.296 0.000 2.421 472 G HA2 -0.143 3.851 3.960 0.056 0.000 0.216 472 G HA3 -0.143 3.851 3.960 0.056 0.000 0.216 472 G C 1.705 176.551 174.900 -0.090 0.000 1.171 472 G CA 0.437 45.446 45.100 -0.152 0.000 0.775 472 G HN 0.390 nan 8.290 nan 0.000 0.543 473 L N 0.022 121.212 121.223 -0.055 0.000 2.012 473 L HA -0.062 4.312 4.340 0.056 0.000 0.210 473 L C 2.871 179.773 176.870 0.053 0.000 1.073 473 L CA 0.869 55.734 54.840 0.043 0.000 0.748 473 L CB -0.368 41.770 42.059 0.131 0.000 0.891 473 L HN 0.192 nan 8.230 nan 0.000 0.431 474 I N -1.139 119.388 120.570 -0.072 0.000 2.179 474 I HA -0.266 3.938 4.170 0.056 0.000 0.242 474 I C 2.470 178.434 176.117 -0.254 0.000 1.088 474 I CA 0.987 62.100 61.300 -0.311 0.000 1.357 474 I CB -0.277 37.260 38.000 -0.771 0.000 1.051 474 I HN -0.014 nan 8.210 nan 0.000 0.409 475 V N 1.287 121.095 119.914 -0.178 0.000 2.324 475 V HA -0.316 3.838 4.120 0.056 0.000 0.250 475 V C 2.183 178.249 176.094 -0.047 0.000 1.060 475 V CA 2.098 64.351 62.300 -0.078 0.000 1.042 475 V CB -0.805 31.015 31.823 -0.005 0.000 0.650 475 V HN 0.460 nan 8.190 nan 0.000 0.450 476 N N -0.158 118.521 118.700 -0.034 0.000 2.106 476 N HA -0.160 4.614 4.740 0.056 0.000 0.188 476 N C 1.931 177.444 175.510 0.004 0.000 1.029 476 N CA 1.398 54.443 53.050 -0.008 0.000 0.848 476 N CB -0.319 38.167 38.487 -0.001 0.000 1.007 476 N HN 0.589 nan 8.380 nan 0.000 0.423 477 Q N -0.557 119.252 119.800 0.016 0.000 2.172 477 Q HA -0.024 4.349 4.340 0.056 0.000 0.200 477 Q C 1.719 177.732 176.000 0.022 0.000 0.964 477 Q CA 1.544 57.374 55.803 0.044 0.000 0.855 477 Q CB -0.072 28.737 28.738 0.118 0.000 0.918 477 Q HN 0.558 nan 8.270 nan 0.000 0.444 478 T N -3.401 111.144 114.554 -0.016 0.000 3.088 478 T HA 0.135 4.519 4.350 0.056 0.000 0.259 478 T C 1.448 176.148 174.700 0.001 0.000 1.122 478 T CA 0.465 62.566 62.100 0.001 0.000 1.095 478 T CB 0.053 68.915 68.868 -0.009 0.000 0.930 478 T HN 0.406 nan 8.240 nan 0.000 0.508 479 G N 0.890 109.687 108.800 -0.005 0.000 2.258 479 G HA2 -0.221 3.773 3.960 0.056 0.000 0.274 479 G HA3 -0.221 3.773 3.960 0.056 0.000 0.274 479 G C 0.063 174.959 174.900 -0.007 0.000 1.021 479 G CA 0.541 45.640 45.100 -0.003 0.000 0.798 479 G HN 1.173 nan 8.290 nan 0.000 0.507 480 S N -2.214 113.477 115.700 -0.014 0.000 2.549 480 S HA 0.504 5.007 4.470 0.056 0.000 0.280 480 S C 0.923 175.505 174.600 -0.031 0.000 1.109 480 S CA 0.065 58.252 58.200 -0.022 0.000 0.905 480 S CB 1.471 64.661 63.200 -0.017 0.000 1.081 480 S HN 0.600 nan 8.310 nan 0.000 0.477 481 c N 3.406 121.974 118.600 -0.054 0.000 2.626 481 c HA 0.440 5.043 4.570 0.056 0.000 0.266 481 c C 1.834 175.748 174.090 -0.292 0.000 1.317 481 c CA 0.394 56.669 56.329 -0.089 0.000 1.716 481 c CB -1.724 40.743 42.510 -0.072 0.000 1.819 481 c HN 0.861 nan 8.230 nan 0.000 0.578 482 A N 0.854 123.552 122.820 -0.203 0.000 2.916 482 A HA 0.291 4.644 4.320 0.056 0.000 0.254 482 A C 1.112 178.592 177.584 -0.174 0.000 1.544 482 A CA -0.347 51.547 52.037 -0.238 0.000 1.224 482 A CB -1.162 17.776 19.000 -0.104 0.000 1.012 482 A HN 0.736 nan 8.150 nan 0.000 0.636 483 F N -0.085 119.861 119.950 -0.007 0.000 2.373 483 F HA -0.174 4.387 4.527 0.056 0.000 0.300 483 F C 1.492 177.346 175.800 0.089 0.000 1.080 483 F CA 0.809 58.784 58.000 -0.042 0.000 1.417 483 F CB -0.334 38.575 39.000 -0.152 0.000 1.070 483 F HN 0.429 nan 8.300 nan 0.000 0.546 484 D N 0.583 121.025 120.400 0.071 0.000 2.355 484 D HA -0.120 4.553 4.640 0.056 0.000 0.218 484 D C 0.985 177.386 176.300 0.167 0.000 1.004 484 D CA 0.664 54.799 54.000 0.224 0.000 0.880 484 D CB -0.600 40.253 40.800 0.088 0.000 0.911 484 D HN 0.603 nan 8.370 nan 0.000 0.528 485 E N -1.443 118.824 120.200 0.111 0.000 2.583 485 E HA 0.139 4.522 4.350 0.056 0.000 0.213 485 E C 0.561 177.210 176.600 0.082 0.000 0.989 485 E CA -0.434 56.014 56.400 0.081 0.000 0.991 485 E CB 0.123 29.837 29.700 0.023 0.000 1.040 485 E HN 0.148 nan 8.360 nan 0.000 0.481 486 F N 0.709 120.620 119.950 -0.065 0.000 2.094 486 F HA 0.097 4.654 4.527 0.050 0.000 0.291 486 F C 0.421 176.039 175.800 -0.303 0.000 1.109 486 F CA 0.721 58.572 58.000 -0.249 0.000 1.221 486 F CB 0.314 39.061 39.000 -0.422 0.000 1.014 486 F HN -0.200 nan 8.300 nan 0.000 0.473 487 F N 0.967 121.027 119.950 0.182 0.000 2.399 487 F HA 0.191 4.748 4.527 0.050 0.000 0.342 487 F C 1.834 177.661 175.800 0.044 0.000 1.106 487 F CA -0.099 57.947 58.000 0.076 0.000 1.196 487 F CB 0.773 39.924 39.000 0.252 0.000 1.163 487 F HN -0.002 nan 8.300 nan 0.000 0.547 488 S N 1.141 116.945 115.700 0.174 0.000 2.368 488 S HA -0.096 4.408 4.470 0.056 0.000 0.225 488 S C 0.298 174.981 174.600 0.138 0.000 1.030 488 S CA 0.852 59.113 58.200 0.102 0.000 0.999 488 S CB -0.278 62.955 63.200 0.054 0.000 0.844 488 S HN 0.745 nan 8.310 nan 0.000 0.459 489 Q N -0.660 119.243 119.800 0.173 0.000 2.462 489 Q HA 0.721 5.094 4.340 0.056 0.000 0.285 489 Q C -1.605 174.501 176.000 0.177 0.000 1.035 489 Q CA -0.637 55.258 55.803 0.152 0.000 0.799 489 Q CB 2.567 31.360 28.738 0.092 0.000 1.452 489 Q HN 0.308 nan 8.270 nan 0.000 0.404 490 S N -0.126 115.681 115.700 0.179 0.000 2.638 490 S HA 0.541 5.044 4.470 0.056 0.000 0.274 490 S C -1.589 173.110 174.600 0.166 0.000 1.157 490 S CA -0.636 57.678 58.200 0.189 0.000 0.826 490 S CB 1.781 65.174 63.200 0.323 0.000 1.139 490 S HN 0.704 nan 8.310 nan 0.000 0.474 491 c N 2.244 120.952 118.600 0.181 0.000 2.271 491 c HA 0.836 5.440 4.570 0.056 0.000 0.323 491 c C -0.041 174.214 174.090 0.275 0.000 1.245 491 c CA -0.184 56.262 56.329 0.195 0.000 1.548 491 c CB -1.054 41.556 42.510 0.166 0.000 2.214 491 c HN 0.892 nan 8.230 nan 0.000 0.477 492 A N 7.980 130.919 122.820 0.199 0.000 2.943 492 A HA 0.609 4.962 4.320 0.056 0.000 0.327 492 A C -2.810 174.800 177.584 0.044 0.000 1.141 492 A CA -1.031 51.081 52.037 0.126 0.000 0.773 492 A CB 0.210 19.212 19.000 0.003 0.000 1.143 492 A HN 0.692 nan 8.150 nan 0.000 0.463 493 P HA 0.242 nan 4.420 nan 0.000 0.263 493 P C 1.243 178.563 177.300 0.033 0.000 1.175 493 P CA 2.311 65.483 63.100 0.121 0.000 0.761 493 P CB 0.756 32.627 31.700 0.285 0.000 0.794 494 G N 1.242 110.047 108.800 0.007 0.000 2.213 494 G HA2 -0.132 3.861 3.960 0.056 0.000 0.226 494 G HA3 -0.132 3.861 3.960 0.056 0.000 0.226 494 G C 0.465 175.319 174.900 -0.076 0.000 0.992 494 G CA 0.034 45.111 45.100 -0.038 0.000 0.632 494 G HN 0.836 nan 8.290 nan 0.000 0.511 495 A N 0.056 122.827 122.820 -0.082 0.000 2.249 495 A HA 0.569 4.923 4.320 0.056 0.000 0.281 495 A C 0.390 177.976 177.584 0.004 0.000 1.127 495 A CA 0.594 52.599 52.037 -0.052 0.000 0.833 495 A CB 0.180 19.161 19.000 -0.032 0.000 1.140 495 A HN 0.557 nan 8.150 nan 0.000 0.502 496 D N -0.103 120.315 120.400 0.029 0.000 2.412 496 D HA 0.166 4.840 4.640 0.056 0.000 0.257 496 D C -1.612 174.712 176.300 0.040 0.000 1.217 496 D CA -1.547 52.473 54.000 0.034 0.000 0.897 496 D CB 0.809 41.635 40.800 0.043 0.000 1.132 496 D HN 0.054 nan 8.370 nan 0.000 0.493 497 P HA -0.158 nan 4.420 nan 0.000 0.221 497 P C 0.811 178.136 177.300 0.042 0.000 1.145 497 P CA 1.380 64.502 63.100 0.038 0.000 0.795 497 P CB -0.057 31.660 31.700 0.027 0.000 0.775 498 K N -0.696 119.728 120.400 0.039 0.000 2.426 498 K HA 0.107 4.461 4.320 0.056 0.000 0.193 498 K C 0.766 177.395 176.600 0.049 0.000 1.028 498 K CA -0.020 56.291 56.287 0.040 0.000 1.047 498 K CB -0.118 32.401 32.500 0.031 0.000 0.821 498 K HN 0.100 nan 8.250 nan 0.000 0.513 499 S N 0.443 116.178 115.700 0.059 0.000 2.669 499 S HA 0.251 4.754 4.470 0.056 0.000 0.270 499 S C 0.848 175.501 174.600 0.089 0.000 1.225 499 S CA -0.877 57.366 58.200 0.073 0.000 0.991 499 S CB 1.635 64.885 63.200 0.083 0.000 0.987 499 S HN 0.275 nan 8.310 nan 0.000 0.552 500 R N -0.117 120.444 120.500 0.102 0.000 2.152 500 R HA 0.056 4.430 4.340 0.056 0.000 0.232 500 R C 1.770 178.164 176.300 0.158 0.000 1.117 500 R CA 1.165 57.338 56.100 0.121 0.000 0.981 500 R CB -0.741 29.635 30.300 0.126 0.000 0.870 500 R HN 0.617 nan 8.270 nan 0.000 0.451 501 L N -0.777 120.551 121.223 0.175 0.000 2.465 501 L HA -0.125 4.249 4.340 0.056 0.000 0.224 501 L C 1.358 178.322 176.870 0.157 0.000 1.145 501 L CA 0.479 55.442 54.840 0.205 0.000 0.834 501 L CB 0.144 42.336 42.059 0.222 0.000 0.944 501 L HN 0.292 nan 8.230 nan 0.000 0.451 502 c N -1.275 117.399 118.600 0.124 0.000 3.183 502 c HA 0.326 4.929 4.570 0.056 0.000 0.285 502 c C 2.536 176.689 174.090 0.105 0.000 1.313 502 c CA -0.121 56.273 56.329 0.108 0.000 1.711 502 c CB -0.360 42.199 42.510 0.081 0.000 2.135 502 c HN 0.515 nan 8.230 nan 0.000 0.651 503 A N 0.795 123.677 122.820 0.104 0.000 2.015 503 A HA -0.003 4.351 4.320 0.056 0.000 0.219 503 A C 1.840 179.478 177.584 0.089 0.000 1.163 503 A CA 1.323 53.412 52.037 0.087 0.000 0.646 503 A CB -0.323 18.726 19.000 0.081 0.000 0.806 503 A HN 0.633 nan 8.150 nan 0.000 0.448 504 L N -0.771 120.511 121.223 0.098 0.000 2.529 504 L HA 0.053 4.427 4.340 0.056 0.000 0.223 504 L C 0.439 177.418 176.870 0.182 0.000 1.113 504 L CA -0.583 54.311 54.840 0.091 0.000 0.861 504 L CB -0.427 41.645 42.059 0.022 0.000 1.012 504 L HN 0.252 nan 8.230 nan 0.000 0.461 505 c N 0.667 119.383 118.600 0.193 0.000 2.676 505 c HA 0.314 4.918 4.570 0.056 0.000 0.416 505 c C 1.674 175.870 174.090 0.177 0.000 1.299 505 c CA 0.084 56.564 56.329 0.251 0.000 2.048 505 c CB 0.878 43.489 42.510 0.167 0.000 2.713 505 c HN 0.543 nan 8.230 nan 0.000 0.624 506 A N 1.715 124.591 122.820 0.094 0.000 2.358 506 A HA 0.577 4.931 4.320 0.056 0.000 0.223 506 A C 1.123 178.670 177.584 -0.062 0.000 1.218 506 A CA 0.968 52.994 52.037 -0.018 0.000 0.942 506 A CB -0.693 18.219 19.000 -0.148 0.000 1.005 506 A HN 2.048 nan 8.150 nan 0.000 0.514 507 G N 0.913 109.678 108.800 -0.059 0.000 2.598 507 G HA2 -0.125 3.868 3.960 0.056 0.000 0.244 507 G HA3 -0.125 3.868 3.960 0.056 0.000 0.244 507 G C -0.302 174.548 174.900 -0.084 0.000 1.302 507 G CA 0.195 45.263 45.100 -0.053 0.000 0.903 507 G HN 1.060 nan 8.290 nan 0.000 0.575 508 D N -0.871 119.495 120.400 -0.057 0.000 2.506 508 D HA 0.482 5.156 4.640 0.056 0.000 0.272 508 D C 1.066 177.338 176.300 -0.046 0.000 1.214 508 D CA 0.145 54.113 54.000 -0.053 0.000 1.067 508 D CB 0.085 40.864 40.800 -0.035 0.000 1.117 508 D HN 0.253 nan 8.370 nan 0.000 0.578 509 D N -0.798 119.582 120.400 -0.034 0.000 2.200 509 D HA -0.213 4.460 4.640 0.056 0.000 0.192 509 D C 1.634 177.924 176.300 -0.018 0.000 1.008 509 D CA 1.625 55.611 54.000 -0.022 0.000 0.872 509 D CB -0.039 40.756 40.800 -0.010 0.000 0.923 509 D HN 0.508 nan 8.370 nan 0.000 0.447 510 Q N -1.271 118.520 119.800 -0.016 0.000 2.425 510 Q HA 0.209 4.582 4.340 0.056 0.000 0.204 510 Q C 1.199 177.193 176.000 -0.011 0.000 0.933 510 Q CA 0.599 56.395 55.803 -0.010 0.000 0.939 510 Q CB 0.824 29.557 28.738 -0.008 0.000 1.044 510 Q HN 0.338 nan 8.270 nan 0.000 0.513 511 G N 1.320 110.109 108.800 -0.018 0.000 2.147 511 G HA2 -0.252 3.741 3.960 0.056 0.000 0.244 511 G HA3 -0.252 3.741 3.960 0.056 0.000 0.244 511 G C 0.076 174.969 174.900 -0.012 0.000 1.005 511 G CA 0.045 45.136 45.100 -0.016 0.000 0.713 511 G HN 0.213 nan 8.290 nan 0.000 0.515 512 L N -0.904 120.311 121.223 -0.015 0.000 2.431 512 L HA 0.614 4.987 4.340 0.056 0.000 0.260 512 L C 0.925 177.784 176.870 -0.018 0.000 1.098 512 L CA -0.410 54.422 54.840 -0.013 0.000 0.800 512 L CB 0.501 42.552 42.059 -0.013 0.000 1.210 512 L HN 0.055 nan 8.230 nan 0.000 0.465 513 D N -0.227 120.163 120.400 -0.016 0.000 2.870 513 D HA -0.177 4.496 4.640 0.056 0.000 0.228 513 D C 0.177 176.469 176.300 -0.013 0.000 1.147 513 D CA 0.940 54.927 54.000 -0.021 0.000 0.757 513 D CB -0.886 39.894 40.800 -0.034 0.000 1.091 513 D HN 0.516 nan 8.370 nan 0.000 0.429 514 K N -0.254 120.145 120.400 -0.002 0.000 2.472 514 K HA 0.150 4.503 4.320 0.056 0.000 0.280 514 K C 0.926 177.542 176.600 0.026 0.000 1.028 514 K CA 0.671 56.967 56.287 0.015 0.000 1.045 514 K CB 0.226 32.740 32.500 0.023 0.000 0.902 514 K HN 0.449 nan 8.250 nan 0.000 0.478 515 c N 2.557 121.185 118.600 0.045 0.000 4.593 515 c HA -0.179 4.424 4.570 0.056 0.000 0.263 515 c C 0.521 174.633 174.090 0.038 0.000 1.378 515 c CA 0.329 56.696 56.329 0.062 0.000 1.666 515 c CB -2.622 39.923 42.510 0.058 0.000 1.603 515 c HN 0.705 nan 8.230 nan 0.000 0.704 516 V N -0.312 119.605 119.914 0.005 0.000 2.843 516 V HA 0.486 4.640 4.120 0.056 0.000 0.305 516 V C -1.226 174.836 176.094 -0.053 0.000 1.065 516 V CA -0.405 61.876 62.300 -0.032 0.000 1.116 516 V CB 0.746 32.530 31.823 -0.065 0.000 0.968 516 V HN 0.409 nan 8.190 nan 0.000 0.487 517 P HA 0.291 nan 4.420 nan 0.000 0.219 517 P C -1.090 175.865 177.300 -0.575 0.000 1.832 517 P CA 0.062 63.112 63.100 -0.082 0.000 1.014 517 P CB -0.480 31.276 31.700 0.093 0.000 1.939 518 N N -1.294 116.880 118.700 -0.876 0.000 2.934 518 N HA 0.102 4.875 4.740 0.056 0.000 0.253 518 N C 0.525 175.576 175.510 -0.766 0.000 1.466 518 N CA -0.751 51.691 53.050 -1.012 0.000 0.858 518 N CB 0.037 38.276 38.487 -0.414 0.000 1.459 518 N HN -0.191 nan 8.380 nan 0.000 0.532 519 S N -1.155 114.327 115.700 -0.364 0.000 2.595 519 S HA -0.035 4.468 4.470 0.056 0.000 0.235 519 S C 0.964 175.558 174.600 -0.009 0.000 0.974 519 S CA 0.252 58.454 58.200 0.002 0.000 0.942 519 S CB -0.361 62.904 63.200 0.107 0.000 0.766 519 S HN 0.490 nan 8.310 nan 0.000 0.536 520 K N 1.330 121.686 120.400 -0.074 0.000 2.148 520 K HA 0.076 4.429 4.320 0.056 0.000 0.204 520 K C 0.821 177.394 176.600 -0.046 0.000 1.050 520 K CA 0.702 56.959 56.287 -0.049 0.000 0.942 520 K CB -0.490 31.976 32.500 -0.057 0.000 0.724 520 K HN 0.620 nan 8.250 nan 0.000 0.446 521 E N 2.353 122.528 120.200 -0.041 0.000 2.265 521 E HA -0.032 4.351 4.350 0.056 0.000 0.272 521 E C 0.904 177.488 176.600 -0.028 0.000 1.067 521 E CA 0.200 56.592 56.400 -0.014 0.000 0.900 521 E CB 0.979 30.710 29.700 0.052 0.000 1.017 521 E HN 0.017 nan 8.360 nan 0.000 0.431 522 K N 3.640 123.927 120.400 -0.187 0.000 2.089 522 K HA -0.228 4.125 4.320 0.056 0.000 0.210 522 K C 0.220 176.629 176.600 -0.317 0.000 1.048 522 K CA 1.581 57.648 56.287 -0.366 0.000 0.926 522 K CB -0.117 31.957 32.500 -0.710 0.000 0.714 522 K HN 0.616 nan 8.250 nan 0.000 0.448 523 Y N -0.775 119.529 120.300 0.007 0.000 2.625 523 Y HA 0.136 4.721 4.550 0.059 0.000 0.285 523 Y C -0.251 175.685 175.900 0.059 0.000 1.168 523 Y CA -1.130 56.961 58.100 -0.014 0.000 1.250 523 Y CB -0.694 37.752 38.460 -0.023 0.000 1.130 523 Y HN 0.045 nan 8.280 nan 0.000 0.526 524 Y N 1.325 121.681 120.300 0.093 0.000 2.480 524 Y HA 0.425 5.010 4.550 0.059 0.000 0.338 524 Y C 1.075 177.028 175.900 0.088 0.000 1.220 524 Y CA 0.862 59.013 58.100 0.084 0.000 1.430 524 Y CB 0.194 38.686 38.460 0.053 0.000 1.311 524 Y HN 0.443 nan 8.280 nan 0.000 0.575 525 G N 3.809 112.101 108.800 -0.846 0.000 2.796 525 G HA2 -0.347 3.646 3.960 0.056 0.000 0.226 525 G HA3 -0.347 3.646 3.960 0.056 0.000 0.226 525 G C -0.073 174.682 174.900 -0.241 0.000 1.381 525 G CA 0.097 44.745 45.100 -0.754 0.000 0.867 525 G HN 0.759 nan 8.290 nan 0.000 0.552 526 Y N 0.731 120.994 120.300 -0.062 0.000 2.081 526 Y HA -0.155 4.428 4.550 0.055 0.000 0.280 526 Y C 3.435 179.383 175.900 0.081 0.000 1.163 526 Y CA 3.213 61.322 58.100 0.015 0.000 1.135 526 Y CB -1.085 37.369 38.460 -0.010 0.000 0.970 526 Y HN 0.898 nan 8.280 nan 0.000 0.498 527 T N -3.479 111.241 114.554 0.276 0.000 2.942 527 T HA 0.010 4.393 4.350 0.056 0.000 0.265 527 T C 2.295 177.090 174.700 0.157 0.000 1.062 527 T CA 0.957 63.245 62.100 0.314 0.000 1.139 527 T CB -0.975 68.107 68.868 0.356 0.000 0.883 527 T HN 0.345 nan 8.240 nan 0.000 0.468 528 G N 1.291 110.146 108.800 0.092 0.000 2.402 528 G HA2 0.126 4.119 3.960 0.056 0.000 0.216 528 G HA3 0.126 4.119 3.960 0.056 0.000 0.216 528 G C 1.913 176.861 174.900 0.080 0.000 1.162 528 G CA 0.695 45.828 45.100 0.055 0.000 0.777 528 G HN 0.700 nan 8.290 nan 0.000 0.539 529 A N 0.360 123.228 122.820 0.081 0.000 1.902 529 A HA 0.061 4.415 4.320 0.056 0.000 0.217 529 A C 2.172 179.779 177.584 0.039 0.000 1.181 529 A CA 1.544 53.611 52.037 0.050 0.000 0.623 529 A CB -0.571 18.479 19.000 0.084 0.000 0.818 529 A HN 0.359 nan 8.150 nan 0.000 0.443 530 F N 0.599 120.532 119.950 -0.028 0.000 2.171 530 F HA -0.123 4.432 4.527 0.046 0.000 0.300 530 F C 2.316 178.073 175.800 -0.070 0.000 1.090 530 F CA 1.757 59.746 58.000 -0.018 0.000 1.293 530 F CB -0.275 38.764 39.000 0.065 0.000 1.013 530 F HN 0.228 nan 8.300 nan 0.000 0.486 531 R N -0.462 119.822 120.500 -0.360 0.000 2.096 531 R HA -0.224 4.149 4.340 0.056 0.000 0.235 531 R C 2.625 178.687 176.300 -0.397 0.000 1.127 531 R CA 1.681 57.331 56.100 -0.750 0.000 0.968 531 R CB -1.206 28.313 30.300 -1.302 0.000 0.861 531 R HN 0.534 nan 8.270 nan 0.000 0.440 532 c N 0.575 118.923 118.600 -0.420 0.000 2.413 532 c HA -0.103 4.500 4.570 0.056 0.000 0.276 532 c C 2.537 176.377 174.090 -0.417 0.000 1.248 532 c CA 0.916 56.804 56.329 -0.735 0.000 1.742 532 c CB -1.093 40.937 42.510 -0.800 0.000 2.017 532 c HN 0.656 nan 8.230 nan 0.000 0.481 533 L N 1.984 123.020 121.223 -0.311 0.000 2.072 533 L HA 0.170 4.544 4.340 0.056 0.000 0.205 533 L C 2.680 179.445 176.870 -0.174 0.000 1.079 533 L CA 2.470 57.179 54.840 -0.220 0.000 0.752 533 L CB -0.991 40.971 42.059 -0.160 0.000 0.906 533 L HN 0.336 nan 8.230 nan 0.000 0.436 534 A N -0.775 121.903 122.820 -0.237 0.000 1.933 534 A HA -0.201 4.152 4.320 0.056 0.000 0.218 534 A C 2.072 179.651 177.584 -0.009 0.000 1.175 534 A CA 1.795 53.799 52.037 -0.054 0.000 0.628 534 A CB -0.611 18.410 19.000 0.035 0.000 0.814 534 A HN 0.637 nan 8.150 nan 0.000 0.444 535 E N -0.414 119.756 120.200 -0.050 0.000 2.502 535 E HA 0.003 4.387 4.350 0.056 0.000 0.194 535 E C -0.516 176.049 176.600 -0.058 0.000 1.062 535 E CA 0.210 56.598 56.400 -0.020 0.000 0.867 535 E CB 0.035 29.740 29.700 0.008 0.000 0.888 535 E HN 0.438 nan 8.360 nan 0.000 0.510 536 D N -0.374 119.969 120.400 -0.096 0.000 2.837 536 D HA -0.169 4.504 4.640 0.056 0.000 0.230 536 D C 0.885 177.121 176.300 -0.107 0.000 1.152 536 D CA 0.398 54.338 54.000 -0.099 0.000 0.736 536 D CB -1.407 39.350 40.800 -0.072 0.000 1.084 536 D HN 0.135 nan 8.370 nan 0.000 0.429 537 V N -0.693 119.123 119.914 -0.163 0.000 2.379 537 V HA 0.020 4.174 4.120 0.056 0.000 0.245 537 V C 1.808 177.802 176.094 -0.167 0.000 1.044 537 V CA 1.957 64.151 62.300 -0.176 0.000 1.036 537 V CB 0.059 31.696 31.823 -0.310 0.000 0.664 537 V HN 0.397 nan 8.190 nan 0.000 0.453 538 G N -1.363 107.313 108.800 -0.206 0.000 2.489 538 G HA2 0.371 4.365 3.960 0.056 0.000 0.327 538 G HA3 0.371 4.365 3.960 0.056 0.000 0.327 538 G C -0.184 174.628 174.900 -0.146 0.000 1.189 538 G CA -0.209 44.786 45.100 -0.175 0.000 0.962 538 G HN 0.118 nan 8.290 nan 0.000 0.486 539 D N -1.208 119.115 120.400 -0.129 0.000 2.271 539 D HA 0.023 4.696 4.640 0.056 0.000 0.206 539 D C 0.523 176.743 176.300 -0.134 0.000 0.967 539 D CA 0.838 54.777 54.000 -0.103 0.000 0.867 539 D CB 1.114 41.879 40.800 -0.057 0.000 0.960 539 D HN 0.120 nan 8.370 nan 0.000 0.509 540 V N 0.011 119.784 119.914 -0.235 0.000 2.808 540 V HA 0.666 4.820 4.120 0.056 0.000 0.308 540 V C -1.706 174.079 176.094 -0.516 0.000 1.099 540 V CA -0.769 61.313 62.300 -0.364 0.000 0.920 540 V CB 1.929 33.478 31.823 -0.457 0.000 1.014 540 V HN 0.048 nan 8.190 nan 0.000 0.425 541 A N 5.755 128.310 122.820 -0.441 0.000 2.342 541 A HA 0.883 5.237 4.320 0.056 0.000 0.323 541 A C -1.284 176.037 177.584 -0.438 0.000 1.125 541 A CA -0.391 51.432 52.037 -0.357 0.000 0.785 541 A CB 0.963 19.930 19.000 -0.054 0.000 1.221 541 A HN 0.754 nan 8.150 nan 0.000 0.463 542 F N 2.827 122.748 119.950 -0.047 0.000 2.313 542 F HA 0.483 5.041 4.527 0.053 0.000 0.369 542 F C 0.663 176.543 175.800 0.132 0.000 1.109 542 F CA -0.273 57.753 58.000 0.043 0.000 1.132 542 F CB 1.192 40.189 39.000 -0.005 0.000 1.291 542 F HN 0.539 nan 8.300 nan 0.000 0.496 543 V N 0.013 120.111 119.914 0.306 0.000 3.149 543 V HA 0.699 4.852 4.120 0.056 0.000 0.310 543 V C -0.875 175.386 176.094 0.277 0.000 1.353 543 V CA -1.334 61.168 62.300 0.338 0.000 1.040 543 V CB 1.979 33.951 31.823 0.249 0.000 1.136 543 V HN 0.464 nan 8.190 nan 0.000 0.477 544 K N -0.442 120.027 120.400 0.116 0.000 2.295 544 K HA 0.518 4.872 4.320 0.056 0.000 0.239 544 K C 0.575 177.144 176.600 -0.051 0.000 0.991 544 K CA -0.090 56.215 56.287 0.030 0.000 0.845 544 K CB 1.716 34.142 32.500 -0.123 0.000 1.197 544 K HN 0.642 nan 8.250 nan 0.000 0.441 545 N N 0.950 119.652 118.700 0.002 0.000 2.094 545 N HA -0.247 4.526 4.740 0.056 0.000 0.191 545 N C 0.715 176.239 175.510 0.024 0.000 1.023 545 N CA 2.285 55.357 53.050 0.037 0.000 0.857 545 N CB -0.095 38.411 38.487 0.032 0.000 1.013 545 N HN 0.643 nan 8.380 nan 0.000 0.426 546 D N -1.017 119.319 120.400 -0.106 0.000 2.178 546 D HA -0.122 4.552 4.640 0.056 0.000 0.201 546 D C 1.494 177.707 176.300 -0.145 0.000 0.980 546 D CA 1.513 55.437 54.000 -0.126 0.000 0.842 546 D CB -0.385 40.274 40.800 -0.234 0.000 0.948 546 D HN 0.419 nan 8.370 nan 0.000 0.472 547 T N 1.253 115.647 114.554 -0.266 0.000 2.720 547 T HA -0.113 4.270 4.350 0.056 0.000 0.268 547 T C 2.380 176.746 174.700 -0.556 0.000 1.037 547 T CA 0.734 62.634 62.100 -0.334 0.000 1.144 547 T CB -0.323 68.368 68.868 -0.293 0.000 0.864 547 T HN 0.007 nan 8.240 nan 0.000 0.444 548 V N -0.243 119.304 119.914 -0.611 0.000 2.295 548 V HA -0.157 3.996 4.120 0.056 0.000 0.246 548 V C 2.153 177.890 176.094 -0.594 0.000 1.049 548 V CA 1.421 63.169 62.300 -0.920 0.000 1.024 548 V CB -0.835 30.633 31.823 -0.593 0.000 0.648 548 V HN 0.566 nan 8.190 nan 0.000 0.447 549 W N 0.491 121.598 121.300 -0.323 0.000 2.374 549 W HA -0.071 4.611 4.660 0.035 0.000 0.288 549 W C 2.444 178.854 176.519 -0.181 0.000 1.218 549 W CA 1.186 58.411 57.345 -0.199 0.000 1.245 549 W CB -0.339 29.031 29.460 -0.150 0.000 1.126 549 W HN 0.269 nan 8.180 nan 0.000 0.545 550 E N -0.643 119.542 120.200 -0.024 0.000 2.435 550 E HA -0.051 4.333 4.350 0.056 0.000 0.195 550 E C 0.948 177.504 176.600 -0.072 0.000 1.029 550 E CA 0.487 56.864 56.400 -0.038 0.000 0.865 550 E CB -0.125 29.544 29.700 -0.052 0.000 0.833 550 E HN 0.271 nan 8.360 nan 0.000 0.510 551 N N 0.693 119.314 118.700 -0.131 0.000 2.291 551 N HA 0.038 4.812 4.740 0.056 0.000 0.244 551 N C -0.508 174.957 175.510 -0.075 0.000 1.216 551 N CA 0.263 53.257 53.050 -0.093 0.000 0.879 551 N CB 1.387 39.925 38.487 0.085 0.000 1.167 551 N HN 0.061 nan 8.380 nan 0.000 0.515 552 T N -2.700 111.786 114.554 -0.113 0.000 2.887 552 T HA 0.355 4.739 4.350 0.056 0.000 0.292 552 T C 0.079 174.729 174.700 -0.083 0.000 1.087 552 T CA -0.552 61.497 62.100 -0.086 0.000 1.009 552 T CB 1.615 70.394 68.868 -0.148 0.000 1.203 552 T HN -0.061 nan 8.240 nan 0.000 0.518 553 N N 0.194 118.861 118.700 -0.055 0.000 2.727 553 N HA -0.154 4.620 4.740 0.056 0.000 0.249 553 N C 1.126 176.616 175.510 -0.034 0.000 1.048 553 N CA 2.000 55.024 53.050 -0.042 0.000 0.714 553 N CB -1.564 36.891 38.487 -0.053 0.000 0.959 553 N HN 1.733 nan 8.380 nan 0.000 0.544 554 G N -1.395 107.378 108.800 -0.046 0.000 2.179 554 G HA2 -0.377 3.617 3.960 0.056 0.000 0.260 554 G HA3 -0.377 3.617 3.960 0.056 0.000 0.260 554 G C 0.815 175.686 174.900 -0.048 0.000 0.977 554 G CA 0.513 45.586 45.100 -0.046 0.000 0.641 554 G HN 0.434 nan 8.290 nan 0.000 0.533 555 E N 0.138 120.310 120.200 -0.046 0.000 2.204 555 E HA 0.033 4.416 4.350 0.056 0.000 0.194 555 E C 1.356 177.921 176.600 -0.058 0.000 0.989 555 E CA 1.208 57.586 56.400 -0.036 0.000 0.824 555 E CB 0.053 29.742 29.700 -0.018 0.000 0.756 555 E HN 0.554 nan 8.360 nan 0.000 0.477 556 S N -0.142 115.498 115.700 -0.100 0.000 2.482 556 S HA 0.239 4.743 4.470 0.056 0.000 0.303 556 S C 0.684 175.193 174.600 -0.153 0.000 1.091 556 S CA -0.394 57.725 58.200 -0.135 0.000 1.057 556 S CB 1.390 64.457 63.200 -0.222 0.000 1.031 556 S HN 0.104 nan 8.310 nan 0.000 0.485 557 T N 1.693 116.177 114.554 -0.118 0.000 3.086 557 T HA 0.453 4.836 4.350 0.056 0.000 0.250 557 T C 0.719 175.347 174.700 -0.120 0.000 1.074 557 T CA 0.151 62.191 62.100 -0.099 0.000 0.988 557 T CB -0.148 68.688 68.868 -0.054 0.000 0.988 557 T HN 0.796 nan 8.240 nan 0.000 0.530 558 A N 2.474 125.182 122.820 -0.187 0.000 2.498 558 A HA 0.294 4.648 4.320 0.056 0.000 0.239 558 A C 1.281 178.716 177.584 -0.250 0.000 1.068 558 A CA 0.135 52.050 52.037 -0.204 0.000 0.766 558 A CB -0.087 18.748 19.000 -0.275 0.000 1.003 558 A HN 0.637 nan 8.150 nan 0.000 0.497 559 D N 1.579 121.933 120.400 -0.077 0.000 2.154 559 D HA -0.305 4.369 4.640 0.056 0.000 0.190 559 D C 1.474 177.778 176.300 0.007 0.000 1.003 559 D CA 2.084 56.083 54.000 -0.002 0.000 0.849 559 D CB -0.409 40.449 40.800 0.095 0.000 0.942 559 D HN 0.869 nan 8.370 nan 0.000 0.446 560 W N 0.380 121.711 121.300 0.050 0.000 2.678 560 W HA 0.422 5.112 4.660 0.050 0.000 0.256 560 W C 1.529 178.083 176.519 0.059 0.000 1.280 560 W CA 0.474 57.852 57.345 0.054 0.000 1.345 560 W CB -0.333 29.167 29.460 0.067 0.000 1.118 560 W HN 0.156 nan 8.180 nan 0.000 0.629 561 A N 1.041 123.352 122.820 -0.849 0.000 2.085 561 A HA 0.076 4.429 4.320 0.056 0.000 0.208 561 A C 1.997 179.375 177.584 -0.344 0.000 1.191 561 A CA 0.434 51.981 52.037 -0.817 0.000 0.799 561 A CB -0.350 17.814 19.000 -1.394 0.000 0.877 561 A HN 0.090 nan 8.150 nan 0.000 0.473 562 K N -0.100 120.137 120.400 -0.271 0.000 2.097 562 K HA -0.283 4.071 4.320 0.056 0.000 0.223 562 K C 1.224 177.773 176.600 -0.086 0.000 1.049 562 K CA 2.257 58.462 56.287 -0.138 0.000 0.956 562 K CB -0.169 32.284 32.500 -0.079 0.000 0.746 562 K HN 0.462 nan 8.250 nan 0.000 0.461 563 N N -0.215 118.452 118.700 -0.054 0.000 2.204 563 N HA 0.146 4.919 4.740 0.056 0.000 0.219 563 N C -0.886 174.635 175.510 0.017 0.000 1.151 563 N CA -0.082 52.959 53.050 -0.014 0.000 0.867 563 N CB 0.429 38.915 38.487 -0.002 0.000 1.043 563 N HN 0.011 nan 8.380 nan 0.000 0.516 564 L N 0.400 121.643 121.223 0.033 0.000 2.395 564 L HA 0.345 4.718 4.340 0.056 0.000 0.269 564 L C 0.598 177.542 176.870 0.123 0.000 1.133 564 L CA -0.243 54.678 54.840 0.135 0.000 0.812 564 L CB 0.720 42.918 42.059 0.232 0.000 1.125 564 L HN -0.098 nan 8.230 nan 0.000 0.452 565 K N 2.362 122.872 120.400 0.183 0.000 2.345 565 K HA 0.304 4.658 4.320 0.056 0.000 0.255 565 K C 0.526 177.244 176.600 0.196 0.000 0.934 565 K CA -0.589 55.762 56.287 0.106 0.000 0.801 565 K CB 1.953 34.477 32.500 0.040 0.000 1.137 565 K HN 0.490 nan 8.250 nan 0.000 0.424 566 R N 1.044 121.572 120.500 0.047 0.000 2.103 566 R HA -0.150 4.223 4.340 0.056 0.000 0.242 566 R C 1.240 177.595 176.300 0.092 0.000 1.142 566 R CA 1.519 57.611 56.100 -0.012 0.000 0.960 566 R CB 0.178 30.272 30.300 -0.344 0.000 0.858 566 R HN 0.538 nan 8.270 nan 0.000 0.439 567 E N 0.500 120.714 120.200 0.024 0.000 2.401 567 E HA -0.147 4.237 4.350 0.056 0.000 0.199 567 E C 0.455 177.051 176.600 -0.007 0.000 1.023 567 E CA 0.908 57.313 56.400 0.010 0.000 0.859 567 E CB -0.048 29.647 29.700 -0.008 0.000 0.780 567 E HN 0.276 nan 8.360 nan 0.000 0.523 568 D N -0.942 119.443 120.400 -0.026 0.000 2.339 568 D HA 0.036 4.710 4.640 0.056 0.000 0.217 568 D C -0.301 175.684 176.300 -0.524 0.000 1.050 568 D CA 0.202 54.046 54.000 -0.259 0.000 0.856 568 D CB 0.043 40.629 40.800 -0.356 0.000 0.922 568 D HN 0.044 nan 8.370 nan 0.000 0.518 569 F N 0.141 120.088 119.950 -0.004 0.000 2.561 569 F HA 0.498 5.048 4.527 0.038 0.000 0.321 569 F C 0.742 176.551 175.800 0.015 0.000 1.065 569 F CA -0.982 57.031 58.000 0.022 0.000 0.934 569 F CB 1.704 40.751 39.000 0.080 0.000 1.215 569 F HN -0.515 nan 8.300 nan 0.000 0.471 570 R N 1.437 122.063 120.500 0.209 0.000 2.837 570 R HA 0.638 5.011 4.340 0.056 0.000 0.271 570 R C -1.456 174.935 176.300 0.152 0.000 0.993 570 R CA -1.012 55.172 56.100 0.140 0.000 0.931 570 R CB 2.286 32.637 30.300 0.085 0.000 1.206 570 R HN 0.611 nan 8.270 nan 0.000 0.474 571 L N 2.388 123.688 121.223 0.128 0.000 2.322 571 L HA 0.530 4.904 4.340 0.056 0.000 0.279 571 L C 0.036 176.977 176.870 0.118 0.000 1.036 571 L CA -0.827 54.088 54.840 0.125 0.000 0.807 571 L CB 0.976 43.106 42.059 0.119 0.000 1.226 571 L HN 0.246 nan 8.230 nan 0.000 0.433 572 L N 2.407 123.718 121.223 0.146 0.000 2.257 572 L HA 0.355 4.728 4.340 0.056 0.000 0.290 572 L C -0.400 176.548 176.870 0.130 0.000 1.044 572 L CA -0.469 54.481 54.840 0.183 0.000 0.810 572 L CB 1.102 43.344 42.059 0.304 0.000 1.193 572 L HN 0.690 nan 8.230 nan 0.000 0.425 573 c N 3.148 121.789 118.600 0.068 0.000 2.443 573 c HA 0.235 4.838 4.570 0.056 0.000 0.369 573 c C 2.020 176.040 174.090 -0.117 0.000 1.241 573 c CA -0.748 55.554 56.329 -0.045 0.000 2.413 573 c CB 1.041 43.525 42.510 -0.044 0.000 2.451 573 c HN 0.816 nan 8.230 nan 0.000 0.595 574 L N 1.481 122.519 121.223 -0.307 0.000 2.275 574 L HA -0.109 4.265 4.340 0.056 0.000 0.215 574 L C 1.995 178.729 176.870 -0.227 0.000 1.119 574 L CA 1.339 55.870 54.840 -0.515 0.000 0.790 574 L CB -0.410 41.316 42.059 -0.555 0.000 0.919 574 L HN 0.819 nan 8.230 nan 0.000 0.443 575 D N -0.632 119.701 120.400 -0.111 0.000 2.336 575 D HA 0.008 4.682 4.640 0.056 0.000 0.229 575 D C 1.452 177.777 176.300 0.042 0.000 1.061 575 D CA 0.782 54.766 54.000 -0.027 0.000 0.875 575 D CB 0.137 40.915 40.800 -0.036 0.000 0.904 575 D HN 0.240 nan 8.370 nan 0.000 0.525 576 G N -0.144 108.713 108.800 0.094 0.000 2.175 576 G HA2 -0.264 3.729 3.960 0.056 0.000 0.244 576 G HA3 -0.264 3.729 3.960 0.056 0.000 0.244 576 G C 0.514 175.477 174.900 0.105 0.000 0.982 576 G CA 0.467 45.654 45.100 0.145 0.000 0.641 576 G HN 0.805 nan 8.290 nan 0.000 0.527 577 T N -1.503 113.093 114.554 0.070 0.000 2.847 577 T HA 0.735 5.118 4.350 0.056 0.000 0.279 577 T C 0.191 174.933 174.700 0.069 0.000 0.984 577 T CA -0.352 61.782 62.100 0.057 0.000 0.988 577 T CB 1.774 70.662 68.868 0.032 0.000 1.040 577 T HN 0.480 nan 8.240 nan 0.000 0.528 578 R N 0.729 121.265 120.500 0.060 0.000 2.599 578 R HA 0.624 4.998 4.340 0.056 0.000 0.295 578 R C -0.486 175.847 176.300 0.055 0.000 0.963 578 R CA -0.882 55.258 56.100 0.066 0.000 0.883 578 R CB 1.974 32.310 30.300 0.061 0.000 1.171 578 R HN 0.602 nan 8.270 nan 0.000 0.450 579 K N 2.328 122.766 120.400 0.064 0.000 2.435 579 K HA 0.458 4.812 4.320 0.056 0.000 0.251 579 K C -2.685 173.961 176.600 0.077 0.000 0.954 579 K CA -2.296 54.029 56.287 0.062 0.000 0.820 579 K CB 2.206 34.740 32.500 0.057 0.000 1.292 579 K HN 0.246 nan 8.250 nan 0.000 0.436 580 P HA -0.098 nan 4.420 nan 0.000 0.269 580 P C 0.818 178.189 177.300 0.120 0.000 1.217 580 P CA -0.272 62.880 63.100 0.086 0.000 0.783 580 P CB 0.403 32.150 31.700 0.077 0.000 0.898 581 V N -0.805 119.180 119.914 0.119 0.000 3.444 581 V HA -0.100 4.053 4.120 0.056 0.000 0.271 581 V C 1.364 177.689 176.094 0.384 0.000 1.188 581 V CA 1.875 64.277 62.300 0.171 0.000 1.168 581 V CB -2.020 29.807 31.823 0.007 0.000 0.810 581 V HN 0.629 nan 8.190 nan 0.000 0.500 582 T N -2.456 112.308 114.554 0.351 0.000 3.088 582 T HA 0.103 4.486 4.350 0.056 0.000 0.259 582 T C 1.096 175.918 174.700 0.203 0.000 1.122 582 T CA 0.668 63.013 62.100 0.410 0.000 1.095 582 T CB -0.176 68.872 68.868 0.300 0.000 0.930 582 T HN 0.538 nan 8.240 nan 0.000 0.508 583 E N 0.820 121.119 120.200 0.165 0.000 2.496 583 E HA 0.489 4.872 4.350 0.056 0.000 0.202 583 E C 1.654 178.317 176.600 0.105 0.000 1.021 583 E CA 0.073 56.535 56.400 0.104 0.000 1.015 583 E CB 0.170 29.917 29.700 0.079 0.000 1.102 583 E HN 0.603 nan 8.360 nan 0.000 0.452 584 A N 0.674 123.573 122.820 0.132 0.000 2.024 584 A HA -0.248 4.105 4.320 0.056 0.000 0.220 584 A C 2.114 179.821 177.584 0.205 0.000 1.164 584 A CA 1.401 53.527 52.037 0.149 0.000 0.643 584 A CB -0.275 18.804 19.000 0.132 0.000 0.806 584 A HN 0.243 nan 8.150 nan 0.000 0.451 585 Q N 0.039 119.918 119.800 0.131 0.000 2.369 585 Q HA -0.094 4.280 4.340 0.056 0.000 0.206 585 Q C 1.594 177.713 176.000 0.197 0.000 0.963 585 Q CA 1.465 57.358 55.803 0.151 0.000 0.894 585 Q CB -0.049 28.714 28.738 0.041 0.000 0.965 585 Q HN 0.763 nan 8.270 nan 0.000 0.475 586 S N -2.392 113.362 115.700 0.090 0.000 2.578 586 S HA 0.168 4.671 4.470 0.056 0.000 0.231 586 S C 0.133 174.666 174.600 -0.111 0.000 0.994 586 S CA -0.496 57.693 58.200 -0.019 0.000 0.956 586 S CB 0.707 63.902 63.200 -0.007 0.000 0.870 586 S HN 0.297 nan 8.310 nan 0.000 0.494 587 c N 4.119 122.667 118.600 -0.087 0.000 3.319 587 c HA 0.470 5.073 4.570 0.056 0.000 0.200 587 c C -0.472 173.590 174.090 -0.046 0.000 1.332 587 c CA -0.493 55.774 56.329 -0.102 0.000 1.170 587 c CB -1.109 41.398 42.510 -0.004 0.000 1.855 587 c HN 0.752 nan 8.230 nan 0.000 0.593 588 H N 0.395 119.447 119.070 -0.030 0.000 2.771 588 H HA 0.494 5.088 4.556 0.064 0.000 0.367 588 H C 0.189 175.468 175.328 -0.082 0.000 1.172 588 H CA -0.882 55.148 56.048 -0.030 0.000 1.186 588 H CB 0.934 30.678 29.762 -0.031 0.000 1.790 588 H HN 0.288 nan 8.280 nan 0.000 0.556 589 L N 0.026 121.293 121.223 0.072 0.000 2.209 589 L HA 0.321 4.694 4.340 0.056 0.000 0.207 589 L C 0.936 177.815 176.870 0.014 0.000 1.094 589 L CA 1.041 55.853 54.840 -0.047 0.000 0.790 589 L CB -0.028 42.019 42.059 -0.021 0.000 0.932 589 L HN 0.774 nan 8.230 nan 0.000 0.447 590 A N -1.015 121.871 122.820 0.110 0.000 2.566 590 A HA 0.578 4.932 4.320 0.056 0.000 0.290 590 A C -1.455 176.048 177.584 -0.135 0.000 1.071 590 A CA -0.474 51.568 52.037 0.008 0.000 0.658 590 A CB 1.089 20.015 19.000 -0.123 0.000 1.285 590 A HN -0.242 nan 8.150 nan 0.000 0.427 591 V N 1.013 120.785 119.914 -0.236 0.000 2.394 591 V HA 0.655 4.808 4.120 0.056 0.000 0.282 591 V C 0.667 176.512 176.094 -0.415 0.000 1.031 591 V CA 0.128 62.219 62.300 -0.348 0.000 0.881 591 V CB 1.018 32.661 31.823 -0.300 0.000 0.982 591 V HN 1.494 nan 8.190 nan 0.000 0.451 592 A N 7.894 130.352 122.820 -0.604 0.000 2.312 592 A HA 0.883 5.237 4.320 0.056 0.000 0.328 592 A C -2.492 174.721 177.584 -0.619 0.000 1.158 592 A CA -1.870 49.694 52.037 -0.789 0.000 0.821 592 A CB 0.923 19.160 19.000 -1.272 0.000 1.170 592 A HN 0.631 nan 8.150 nan 0.000 0.490 593 P HA 0.089 nan 4.420 nan 0.000 0.275 593 P C -0.700 176.678 177.300 0.130 0.000 1.227 593 P CA -0.422 62.574 63.100 -0.174 0.000 0.781 593 P CB 0.516 32.109 31.700 -0.178 0.000 0.906 594 N N 1.500 120.365 118.700 0.275 0.000 2.441 594 N HA 0.003 4.776 4.740 0.056 0.000 0.251 594 N C 0.524 176.434 175.510 0.667 0.000 1.242 594 N CA 0.215 53.574 53.050 0.515 0.000 0.898 594 N CB -0.286 38.410 38.487 0.347 0.000 1.100 594 N HN 0.468 nan 8.380 nan 0.000 0.443 595 H N -0.018 119.318 119.070 0.443 0.000 2.948 595 H HA 0.270 4.859 4.556 0.056 0.000 0.351 595 H C -0.063 175.453 175.328 0.312 0.000 1.079 595 H CA -0.150 56.118 56.048 0.367 0.000 1.407 595 H CB 0.572 30.513 29.762 0.298 0.000 1.373 595 H HN 0.551 nan 8.280 nan 0.000 0.605 596 A N 2.591 125.615 122.820 0.339 0.000 2.587 596 A HA 0.417 4.771 4.320 0.056 0.000 0.293 596 A C -0.822 176.861 177.584 0.165 0.000 1.087 596 A CA -0.722 51.420 52.037 0.175 0.000 0.692 596 A CB 1.238 20.140 19.000 -0.164 0.000 1.291 596 A HN 0.437 nan 8.150 nan 0.000 0.407 597 V N 1.432 121.462 119.914 0.192 0.000 2.614 597 V HA 0.456 4.609 4.120 0.056 0.000 0.291 597 V C 0.415 176.546 176.094 0.063 0.000 1.049 597 V CA 0.136 62.557 62.300 0.201 0.000 1.038 597 V CB 0.982 33.028 31.823 0.372 0.000 0.980 597 V HN 1.215 nan 8.190 nan 0.000 0.481 598 V N 2.470 122.384 119.914 -0.000 0.000 2.864 598 V HA 1.059 5.212 4.120 0.056 0.000 0.314 598 V C -0.299 175.759 176.094 -0.060 0.000 1.073 598 V CA -0.203 62.080 62.300 -0.027 0.000 0.956 598 V CB 2.033 33.837 31.823 -0.032 0.000 1.023 598 V HN 1.030 nan 8.190 nan 0.000 0.435 599 S N 2.705 118.386 115.700 -0.032 0.000 2.656 599 S HA 0.672 5.175 4.470 0.056 0.000 0.273 599 S C -0.551 174.036 174.600 -0.021 0.000 1.168 599 S CA -1.261 56.917 58.200 -0.036 0.000 0.817 599 S CB 1.554 64.756 63.200 0.003 0.000 1.146 599 S HN 0.976 nan 8.310 nan 0.000 0.475 600 R N 0.831 121.318 120.500 -0.020 0.000 2.679 600 R HA 0.224 4.598 4.340 0.056 0.000 0.268 600 R C 1.648 177.955 176.300 0.013 0.000 1.044 600 R CA 0.513 56.608 56.100 -0.008 0.000 1.105 600 R CB 0.355 30.648 30.300 -0.012 0.000 0.989 600 R HN 0.829 nan 8.270 nan 0.000 0.447 601 S N 1.797 117.507 115.700 0.016 0.000 2.374 601 S HA -0.171 4.333 4.470 0.056 0.000 0.227 601 S C 1.145 175.765 174.600 0.033 0.000 1.037 601 S CA 1.918 60.135 58.200 0.028 0.000 1.024 601 S CB -0.181 63.035 63.200 0.027 0.000 0.861 601 S HN 0.739 nan 8.310 nan 0.000 0.456 602 D N 0.084 120.499 120.400 0.025 0.000 2.350 602 D HA -0.073 4.600 4.640 0.056 0.000 0.216 602 D C 1.487 177.810 176.300 0.039 0.000 0.968 602 D CA 0.485 54.500 54.000 0.026 0.000 0.894 602 D CB -0.242 40.566 40.800 0.013 0.000 0.909 602 D HN 0.375 nan 8.370 nan 0.000 0.520 603 R N -0.043 120.488 120.500 0.051 0.000 2.437 603 R HA 0.350 4.724 4.340 0.056 0.000 0.257 603 R C 1.828 178.196 176.300 0.113 0.000 0.927 603 R CA 0.352 56.503 56.100 0.086 0.000 1.078 603 R CB 0.148 30.492 30.300 0.074 0.000 1.161 603 R HN 0.155 nan 8.270 nan 0.000 0.529 604 A N 1.305 124.177 122.820 0.086 0.000 1.902 604 A HA -0.092 4.261 4.320 0.056 0.000 0.217 604 A C 2.258 179.907 177.584 0.108 0.000 1.181 604 A CA 1.904 53.994 52.037 0.088 0.000 0.623 604 A CB -0.354 18.687 19.000 0.068 0.000 0.818 604 A HN 0.264 nan 8.150 nan 0.000 0.443 605 A N -1.657 121.229 122.820 0.111 0.000 1.930 605 A HA -0.188 4.166 4.320 0.056 0.000 0.217 605 A C 2.144 179.818 177.584 0.150 0.000 1.175 605 A CA 1.652 53.757 52.037 0.114 0.000 0.627 605 A CB -0.872 18.188 19.000 0.100 0.000 0.815 605 A HN 0.767 nan 8.150 nan 0.000 0.443 606 H N -0.658 118.455 119.070 0.073 0.000 2.403 606 H HA -0.028 4.562 4.556 0.056 0.000 0.298 606 H C 2.019 177.415 175.328 0.112 0.000 1.059 606 H CA 1.575 57.673 56.048 0.083 0.000 1.363 606 H CB 0.241 30.051 29.762 0.080 0.000 1.410 606 H HN 0.238 nan 8.280 nan 0.000 0.528 607 V N 1.304 121.288 119.914 0.117 0.000 2.343 607 V HA -0.238 3.916 4.120 0.056 0.000 0.247 607 V C 2.475 178.644 176.094 0.126 0.000 1.051 607 V CA 2.202 64.576 62.300 0.123 0.000 1.036 607 V CB -0.537 31.395 31.823 0.180 0.000 0.654 607 V HN 0.476 nan 8.190 nan 0.000 0.451 608 E N -0.146 120.123 120.200 0.116 0.000 2.038 608 E HA -0.311 4.072 4.350 0.056 0.000 0.195 608 E C 2.353 179.000 176.600 0.079 0.000 1.000 608 E CA 1.747 58.214 56.400 0.111 0.000 0.803 608 E CB -0.269 29.488 29.700 0.095 0.000 0.750 608 E HN 0.624 nan 8.360 nan 0.000 0.448 609 Q N 0.559 120.381 119.800 0.037 0.000 2.096 609 Q HA -0.157 4.217 4.340 0.056 0.000 0.204 609 Q C 2.250 178.250 176.000 -0.001 0.000 0.982 609 Q CA 1.840 57.650 55.803 0.011 0.000 0.850 609 Q CB -0.075 28.661 28.738 -0.004 0.000 0.901 609 Q HN 0.313 nan 8.270 nan 0.000 0.422 610 V N 1.342 121.216 119.914 -0.067 0.000 2.358 610 V HA -0.264 3.890 4.120 0.056 0.000 0.246 610 V C 2.572 178.737 176.094 0.119 0.000 1.047 610 V CA 1.446 63.730 62.300 -0.026 0.000 1.035 610 V CB -0.530 31.220 31.823 -0.122 0.000 0.658 610 V HN 0.320 nan 8.190 nan 0.000 0.452 611 L N -0.831 120.485 121.223 0.154 0.000 2.046 611 L HA -0.171 4.202 4.340 0.056 0.000 0.208 611 L C 2.404 179.353 176.870 0.132 0.000 1.077 611 L CA 1.455 56.417 54.840 0.203 0.000 0.747 611 L CB -0.476 41.739 42.059 0.261 0.000 0.896 611 L HN 0.296 nan 8.230 nan 0.000 0.432 612 L N -0.984 120.304 121.223 0.109 0.000 2.079 612 L HA -0.288 4.085 4.340 0.056 0.000 0.210 612 L C 2.654 179.563 176.870 0.065 0.000 1.081 612 L CA 1.401 56.286 54.840 0.076 0.000 0.752 612 L CB -0.711 41.389 42.059 0.068 0.000 0.896 612 L HN 0.355 nan 8.230 nan 0.000 0.433 613 H N -0.444 118.620 119.070 -0.010 0.000 2.363 613 H HA -0.121 4.469 4.556 0.056 0.000 0.301 613 H C 2.352 177.648 175.328 -0.054 0.000 1.074 613 H CA 1.335 57.356 56.048 -0.044 0.000 1.354 613 H CB 0.181 29.907 29.762 -0.060 0.000 1.397 613 H HN 0.158 nan 8.280 nan 0.000 0.516 614 Q N 0.341 120.129 119.800 -0.019 0.000 2.124 614 Q HA -0.192 4.181 4.340 0.056 0.000 0.202 614 Q C 2.304 178.211 176.000 -0.155 0.000 0.977 614 Q CA 1.888 57.700 55.803 0.015 0.000 0.850 614 Q CB -0.289 28.708 28.738 0.431 0.000 0.901 614 Q HN 0.862 nan 8.270 nan 0.000 0.429 615 Q N -0.688 119.027 119.800 -0.140 0.000 2.245 615 Q HA 0.086 4.459 4.340 0.056 0.000 0.201 615 Q C 1.938 177.810 176.000 -0.214 0.000 0.955 615 Q CA 1.040 56.724 55.803 -0.199 0.000 0.870 615 Q CB -0.286 28.422 28.738 -0.050 0.000 0.945 615 Q HN 0.199 nan 8.270 nan 0.000 0.461 616 A N 1.824 124.508 122.820 -0.227 0.000 1.948 616 A HA -0.141 4.212 4.320 0.056 0.000 0.220 616 A C 2.130 179.487 177.584 -0.379 0.000 1.177 616 A CA 1.451 53.337 52.037 -0.251 0.000 0.636 616 A CB -0.624 18.244 19.000 -0.220 0.000 0.815 616 A HN 0.417 nan 8.150 nan 0.000 0.449 617 L N -3.069 117.772 121.223 -0.637 0.000 2.102 617 L HA 0.031 4.404 4.340 0.056 0.000 0.202 617 L C 1.632 177.999 176.870 -0.838 0.000 1.076 617 L CA 0.975 55.250 54.840 -0.942 0.000 0.761 617 L CB -0.228 40.838 42.059 -1.655 0.000 0.921 617 L HN 0.398 nan 8.230 nan 0.000 0.444 618 F N -0.794 119.033 119.950 -0.204 0.000 2.746 618 F HA 0.357 4.917 4.527 0.055 0.000 0.320 618 F C 1.464 176.981 175.800 -0.472 0.000 1.097 618 F CA -0.798 57.036 58.000 -0.278 0.000 1.195 618 F CB -0.779 38.096 39.000 -0.208 0.000 1.056 618 F HN -0.146 nan 8.300 nan 0.000 0.562 619 G N 0.298 108.911 108.800 -0.311 0.000 2.525 619 G HA2 0.072 4.066 3.960 0.056 0.000 0.276 619 G HA3 0.072 4.066 3.960 0.056 0.000 0.276 619 G C 1.266 176.121 174.900 -0.075 0.000 1.388 619 G CA -0.222 44.712 45.100 -0.276 0.000 1.050 619 G HN 0.043 nan 8.290 nan 0.000 0.520 620 K N -0.332 120.127 120.400 0.098 0.000 2.001 620 K HA -0.130 4.224 4.320 0.056 0.000 0.214 620 K C 1.512 178.103 176.600 -0.014 0.000 1.050 620 K CA 1.800 58.115 56.287 0.046 0.000 0.934 620 K CB -0.403 32.127 32.500 0.050 0.000 0.718 620 K HN 0.539 nan 8.250 nan 0.000 0.443 621 N N 0.362 119.049 118.700 -0.021 0.000 2.320 621 N HA 0.092 4.865 4.740 0.056 0.000 0.237 621 N C -0.166 175.310 175.510 -0.057 0.000 1.129 621 N CA -0.476 52.553 53.050 -0.036 0.000 0.854 621 N CB 0.612 39.081 38.487 -0.030 0.000 1.083 621 N HN 0.207 nan 8.380 nan 0.000 0.504 622 G N 0.714 109.466 108.800 -0.080 0.000 2.391 622 G HA2 -0.115 3.878 3.960 0.056 0.000 0.234 622 G HA3 -0.115 3.878 3.960 0.056 0.000 0.234 622 G C 0.795 175.625 174.900 -0.117 0.000 1.284 622 G CA -0.180 44.843 45.100 -0.129 0.000 0.873 622 G HN 0.255 nan 8.290 nan 0.000 0.549 623 K N 0.976 121.280 120.400 -0.159 0.000 2.211 623 K HA -0.081 4.273 4.320 0.056 0.000 0.204 623 K C 0.968 177.524 176.600 -0.072 0.000 1.047 623 K CA 1.230 57.448 56.287 -0.115 0.000 0.935 623 K CB 0.123 32.540 32.500 -0.139 0.000 0.728 623 K HN 0.436 nan 8.250 nan 0.000 0.452 624 N N -0.590 118.069 118.700 -0.068 0.000 2.238 624 N HA 0.031 4.805 4.740 0.056 0.000 0.235 624 N C -0.921 174.668 175.510 0.132 0.000 1.209 624 N CA -0.076 53.009 53.050 0.059 0.000 0.879 624 N CB 0.835 39.412 38.487 0.151 0.000 1.136 624 N HN 0.040 nan 8.380 nan 0.000 0.517 625 c N 2.713 121.341 118.600 0.047 0.000 2.345 625 c HA 0.546 5.150 4.570 0.056 0.000 0.323 625 c C -1.664 172.415 174.090 -0.018 0.000 1.276 625 c CA -1.650 54.684 56.329 0.008 0.000 1.543 625 c CB 1.183 43.661 42.510 -0.053 0.000 2.211 625 c HN 0.183 nan 8.230 nan 0.000 0.493 626 P HA 0.139 nan 4.420 nan 0.000 0.268 626 P C 0.744 178.050 177.300 0.009 0.000 1.329 626 P CA 0.446 63.534 63.100 -0.021 0.000 0.899 626 P CB 0.171 31.854 31.700 -0.028 0.000 1.378 627 D N 1.164 121.581 120.400 0.029 0.000 2.117 627 D HA -0.172 4.501 4.640 0.056 0.000 0.197 627 D C 1.435 177.773 176.300 0.062 0.000 0.987 627 D CA 1.387 55.410 54.000 0.040 0.000 0.829 627 D CB -0.071 40.752 40.800 0.040 0.000 0.961 627 D HN 0.268 nan 8.370 nan 0.000 0.460 628 K N -1.374 119.089 120.400 0.105 0.000 2.266 628 K HA 0.214 4.568 4.320 0.056 0.000 0.209 628 K C -0.012 176.695 176.600 0.178 0.000 1.065 628 K CA -0.069 56.301 56.287 0.139 0.000 0.946 628 K CB 1.134 33.752 32.500 0.197 0.000 1.069 628 K HN 0.078 nan 8.250 nan 0.000 0.472 629 F N 0.273 120.212 119.950 -0.018 0.000 2.635 629 F HA 0.306 4.867 4.527 0.056 0.000 0.314 629 F C -1.955 173.783 175.800 -0.104 0.000 1.119 629 F CA -1.225 56.684 58.000 -0.152 0.000 1.000 629 F CB 1.407 40.154 39.000 -0.420 0.000 1.278 629 F HN -0.067 nan 8.300 nan 0.000 0.446 630 c N 7.128 125.081 118.600 -1.078 0.000 2.316 630 c HA 0.359 4.962 4.570 0.056 0.000 0.324 630 c C 1.575 174.894 174.090 -1.285 0.000 1.226 630 c CA -0.728 55.095 56.329 -0.842 0.000 1.450 630 c CB 0.441 42.693 42.510 -0.431 0.000 2.123 630 c HN 1.040 nan 8.230 nan 0.000 0.454 631 L N 1.616 122.131 121.223 -1.179 0.000 2.131 631 L HA -0.059 4.314 4.340 0.056 0.000 0.210 631 L C 0.953 177.363 176.870 -0.767 0.000 1.092 631 L CA 1.932 56.075 54.840 -1.162 0.000 0.759 631 L CB -0.059 41.119 42.059 -1.469 0.000 0.903 631 L HN 0.670 nan 8.230 nan 0.000 0.435 632 F N -0.714 119.017 119.950 -0.365 0.000 2.668 632 F HA 0.268 4.830 4.527 0.057 0.000 0.301 632 F C 0.284 175.996 175.800 -0.147 0.000 1.106 632 F CA -0.529 57.347 58.000 -0.207 0.000 1.289 632 F CB -0.101 38.767 39.000 -0.221 0.000 1.006 632 F HN -0.206 nan 8.300 nan 0.000 0.535 633 K N 0.211 120.560 120.400 -0.085 0.000 2.259 633 K HA 0.642 4.996 4.320 0.056 0.000 0.249 633 K C 0.428 177.001 176.600 -0.045 0.000 0.942 633 K CA -0.449 55.803 56.287 -0.059 0.000 0.816 633 K CB 1.710 34.148 32.500 -0.104 0.000 1.155 633 K HN -0.047 nan 8.250 nan 0.000 0.428 634 S N -0.440 115.271 115.700 0.019 0.000 2.865 634 S HA 0.128 4.631 4.470 0.056 0.000 0.240 634 S C -0.565 174.073 174.600 0.064 0.000 0.795 634 S CA -0.691 57.539 58.200 0.049 0.000 1.073 634 S CB -0.387 62.867 63.200 0.090 0.000 1.393 634 S HN 0.636 nan 8.310 nan 0.000 0.491 635 E N 0.981 121.206 120.200 0.043 0.000 2.269 635 E HA -0.233 4.151 4.350 0.056 0.000 0.223 635 E C 0.228 176.875 176.600 0.077 0.000 1.244 635 E CA 0.813 57.243 56.400 0.049 0.000 0.713 635 E CB -1.980 27.750 29.700 0.050 0.000 1.178 635 E HN 0.742 nan 8.360 nan 0.000 0.370 636 T N -2.642 111.959 114.554 0.078 0.000 5.686 636 T HA -0.234 4.150 4.350 0.056 0.000 0.270 636 T C 0.742 175.535 174.700 0.154 0.000 2.206 636 T CA 1.902 64.065 62.100 0.104 0.000 3.748 636 T CB -0.562 68.366 68.868 0.101 0.000 0.697 636 T HN 0.359 nan 8.240 nan 0.000 1.085 637 K N 0.753 121.243 120.400 0.149 0.000 2.374 637 K HA 0.346 4.700 4.320 0.056 0.000 0.196 637 K C 0.721 177.432 176.600 0.186 0.000 1.023 637 K CA 0.507 56.899 56.287 0.176 0.000 1.103 637 K CB 0.097 32.691 32.500 0.156 0.000 0.848 637 K HN 0.640 nan 8.250 nan 0.000 0.528 638 N N 1.287 120.090 118.700 0.172 0.000 2.725 638 N HA -0.186 4.587 4.740 0.056 0.000 0.251 638 N C -1.275 174.359 175.510 0.207 0.000 1.031 638 N CA -0.002 53.165 53.050 0.196 0.000 0.720 638 N CB -1.173 37.450 38.487 0.227 0.000 0.930 638 N HN 0.148 nan 8.380 nan 0.000 0.543 639 L N 0.896 122.229 121.223 0.182 0.000 2.290 639 L HA 0.314 4.687 4.340 0.056 0.000 0.284 639 L C 1.580 178.545 176.870 0.158 0.000 1.078 639 L CA -0.424 54.517 54.840 0.168 0.000 0.815 639 L CB 0.698 42.845 42.059 0.147 0.000 1.162 639 L HN 0.337 nan 8.230 nan 0.000 0.435 640 L N 1.486 122.774 121.223 0.108 0.000 3.015 640 L HA -0.329 4.044 4.340 0.056 0.000 0.389 640 L C -0.351 176.273 176.870 -0.410 0.000 0.737 640 L CA 1.405 56.199 54.840 -0.077 0.000 3.213 640 L CB -1.119 40.890 42.059 -0.084 0.000 0.600 640 L HN 0.413 nan 8.230 nan 0.000 0.774 641 F N -0.541 119.561 119.950 0.254 0.000 2.613 641 F HA 0.472 5.031 4.527 0.055 0.000 0.314 641 F C 0.519 176.430 175.800 0.185 0.000 1.075 641 F CA -1.019 57.131 58.000 0.251 0.000 0.945 641 F CB 0.726 39.910 39.000 0.306 0.000 1.310 641 F HN -0.159 nan 8.300 nan 0.000 0.467 642 N N 1.461 120.341 118.700 0.300 0.000 2.492 642 N HA 0.001 4.775 4.740 0.056 0.000 0.260 642 N C 0.374 175.948 175.510 0.107 0.000 1.215 642 N CA 0.226 53.364 53.050 0.146 0.000 0.923 642 N CB 0.756 39.237 38.487 -0.010 0.000 1.092 642 N HN 0.583 nan 8.380 nan 0.000 0.448 643 D N 0.471 120.922 120.400 0.085 0.000 2.310 643 D HA -0.132 4.541 4.640 0.056 0.000 0.212 643 D C 1.095 177.391 176.300 -0.006 0.000 0.965 643 D CA 0.927 54.964 54.000 0.062 0.000 0.879 643 D CB -0.039 40.794 40.800 0.055 0.000 0.921 643 D HN 0.598 nan 8.370 nan 0.000 0.510 644 N N 0.191 118.854 118.700 -0.061 0.000 2.370 644 N HA -0.068 4.705 4.740 0.056 0.000 0.198 644 N C -0.311 175.101 175.510 -0.164 0.000 1.156 644 N CA 0.040 53.027 53.050 -0.106 0.000 0.839 644 N CB -0.499 37.911 38.487 -0.129 0.000 0.989 644 N HN -0.248 nan 8.380 nan 0.000 0.468 645 T N 0.928 115.345 114.554 -0.227 0.000 2.817 645 T HA -0.007 4.376 4.350 0.056 0.000 0.295 645 T C 0.960 175.368 174.700 -0.485 0.000 0.958 645 T CA -0.151 61.678 62.100 -0.452 0.000 1.157 645 T CB 1.544 69.932 68.868 -0.801 0.000 0.898 645 T HN 0.316 nan 8.240 nan 0.000 0.536 646 E N 1.334 121.327 120.200 -0.345 0.000 2.086 646 E HA 0.008 4.391 4.350 0.056 0.000 0.190 646 E C 0.765 177.224 176.600 -0.236 0.000 0.975 646 E CA 0.510 56.779 56.400 -0.217 0.000 0.813 646 E CB 0.313 29.935 29.700 -0.131 0.000 0.768 646 E HN 0.872 nan 8.360 nan 0.000 0.457 647 c N -1.979 116.416 118.600 -0.341 0.000 3.295 647 c HA 0.565 5.169 4.570 0.056 0.000 0.341 647 c C -0.994 172.920 174.090 -0.293 0.000 1.418 647 c CA -1.431 54.752 56.329 -0.243 0.000 1.240 647 c CB 0.184 42.656 42.510 -0.064 0.000 1.562 647 c HN 0.111 nan 8.230 nan 0.000 0.457 648 L N 2.310 123.458 121.223 -0.125 0.000 2.276 648 L HA 0.659 5.033 4.340 0.056 0.000 0.286 648 L C 0.694 177.574 176.870 0.017 0.000 1.061 648 L CA 0.029 54.855 54.840 -0.023 0.000 0.807 648 L CB 1.093 43.196 42.059 0.073 0.000 1.177 648 L HN 1.019 nan 8.230 nan 0.000 0.429 649 A N 4.175 127.012 122.820 0.028 0.000 2.337 649 A HA 0.597 4.951 4.320 0.056 0.000 0.331 649 A C -0.436 177.181 177.584 0.054 0.000 1.137 649 A CA -0.798 51.257 52.037 0.030 0.000 0.807 649 A CB 0.935 19.944 19.000 0.015 0.000 1.250 649 A HN 0.682 nan 8.150 nan 0.000 0.468 650 K N 0.975 121.401 120.400 0.044 0.000 2.295 650 K HA 0.271 4.625 4.320 0.056 0.000 0.270 650 K C 0.432 177.068 176.600 0.060 0.000 1.011 650 K CA -0.233 56.084 56.287 0.051 0.000 0.953 650 K CB 0.727 33.250 32.500 0.039 0.000 0.956 650 K HN 0.623 nan 8.250 nan 0.000 0.477 651 L N 1.185 122.452 121.223 0.073 0.000 2.102 651 L HA 0.053 4.427 4.340 0.056 0.000 0.202 651 L C 0.812 177.735 176.870 0.088 0.000 1.076 651 L CA 0.674 55.576 54.840 0.104 0.000 0.761 651 L CB -0.351 41.776 42.059 0.114 0.000 0.921 651 L HN 1.026 nan 8.230 nan 0.000 0.444 652 G N -0.545 108.294 108.800 0.064 0.000 3.285 652 G HA2 0.083 4.076 3.960 0.056 0.000 0.685 652 G HA3 0.083 4.076 3.960 0.056 0.000 0.685 652 G C 0.640 175.575 174.900 0.059 0.000 0.938 652 G CA -0.154 44.976 45.100 0.050 0.000 0.778 652 G HN 0.747 nan 8.290 nan 0.000 0.515 653 G N 1.934 110.763 108.800 0.048 0.000 2.143 653 G HA2 -0.134 3.859 3.960 0.056 0.000 0.248 653 G HA3 -0.134 3.859 3.960 0.056 0.000 0.248 653 G C 0.677 175.610 174.900 0.055 0.000 0.991 653 G CA 0.757 45.885 45.100 0.046 0.000 0.689 653 G HN 2.109 nan 8.290 nan 0.000 0.522 654 R N -0.845 119.691 120.500 0.060 0.000 2.800 654 R HA -0.168 4.206 4.340 0.056 0.000 0.246 654 R C -1.973 174.371 176.300 0.074 0.000 0.855 654 R CA 0.927 57.065 56.100 0.063 0.000 0.631 654 R CB -1.095 29.236 30.300 0.052 0.000 1.386 654 R HN 0.543 nan 8.270 nan 0.000 0.519 655 P HA 0.067 nan 4.420 nan 0.000 0.282 655 P C 0.203 177.573 177.300 0.117 0.000 1.249 655 P CA -0.409 62.758 63.100 0.113 0.000 0.806 655 P CB 1.015 32.820 31.700 0.176 0.000 0.984 656 T N -0.507 114.103 114.554 0.094 0.000 2.748 656 T HA 0.029 4.413 4.350 0.056 0.000 0.304 656 T C 1.352 176.141 174.700 0.148 0.000 1.041 656 T CA -0.115 62.046 62.100 0.102 0.000 1.033 656 T CB -0.063 68.820 68.868 0.026 0.000 0.995 656 T HN 0.534 nan 8.240 nan 0.000 0.536 657 Y N 0.342 120.699 120.300 0.094 0.000 2.224 657 Y HA -0.002 4.581 4.550 0.055 0.000 0.289 657 Y C 2.066 178.064 175.900 0.163 0.000 1.146 657 Y CA 1.407 59.588 58.100 0.136 0.000 1.182 657 Y CB -0.854 37.649 38.460 0.073 0.000 0.983 657 Y HN 0.701 nan 8.280 nan 0.000 0.524 658 E N 0.911 120.702 120.200 -0.682 0.000 2.072 658 E HA -0.150 4.233 4.350 0.056 0.000 0.191 658 E C 1.993 178.515 176.600 -0.129 0.000 0.985 658 E CA 1.605 57.719 56.400 -0.476 0.000 0.801 658 E CB -0.180 29.212 29.700 -0.513 0.000 0.750 658 E HN 0.679 nan 8.360 nan 0.000 0.452 659 E N -0.286 119.879 120.200 -0.058 0.000 2.106 659 E HA -0.204 4.180 4.350 0.056 0.000 0.192 659 E C 1.752 178.384 176.600 0.052 0.000 0.984 659 E CA 0.913 57.318 56.400 0.008 0.000 0.806 659 E CB -0.152 29.567 29.700 0.031 0.000 0.750 659 E HN 0.301 nan 8.360 nan 0.000 0.458 660 Y N 1.088 121.414 120.300 0.044 0.000 2.200 660 Y HA -0.136 4.448 4.550 0.057 0.000 0.290 660 Y C 1.819 177.789 175.900 0.117 0.000 1.137 660 Y CA 1.275 59.429 58.100 0.090 0.000 1.163 660 Y CB -0.011 38.527 38.460 0.130 0.000 0.988 660 Y HN -0.057 nan 8.280 nan 0.000 0.518 661 L N -0.347 120.935 121.223 0.097 0.000 2.179 661 L HA 0.151 4.524 4.340 0.056 0.000 0.208 661 L C 0.997 177.915 176.870 0.081 0.000 1.096 661 L CA 0.623 55.546 54.840 0.139 0.000 0.779 661 L CB -0.919 41.316 42.059 0.293 0.000 0.922 661 L HN 0.423 nan 8.230 nan 0.000 0.443 662 G N -0.715 108.098 108.800 0.022 0.000 2.895 662 G HA2 -0.202 3.792 3.960 0.056 0.000 0.686 662 G HA3 -0.202 3.792 3.960 0.056 0.000 0.686 662 G C 0.338 175.259 174.900 0.035 0.000 1.108 662 G CA -0.250 44.857 45.100 0.012 0.000 0.761 662 G HN 0.015 nan 8.290 nan 0.000 0.611 663 T N 1.185 115.743 114.554 0.006 0.000 2.759 663 T HA -0.080 4.303 4.350 0.056 0.000 0.269 663 T C 2.023 176.736 174.700 0.022 0.000 1.042 663 T CA 1.955 64.057 62.100 0.002 0.000 1.140 663 T CB -0.094 68.769 68.868 -0.008 0.000 0.864 663 T HN 0.628 nan 8.240 nan 0.000 0.455 664 E N -0.031 120.190 120.200 0.034 0.000 2.072 664 E HA -0.120 4.263 4.350 0.056 0.000 0.191 664 E C 1.995 178.652 176.600 0.095 0.000 0.985 664 E CA 0.968 57.394 56.400 0.043 0.000 0.801 664 E CB -0.215 29.503 29.700 0.029 0.000 0.750 664 E HN 0.518 nan 8.360 nan 0.000 0.452 665 Y N 1.423 121.702 120.300 -0.035 0.000 2.242 665 Y HA -0.171 4.415 4.550 0.059 0.000 0.291 665 Y C 2.137 178.022 175.900 -0.025 0.000 1.137 665 Y CA 0.612 58.689 58.100 -0.038 0.000 1.181 665 Y CB -0.475 37.962 38.460 -0.039 0.000 0.989 665 Y HN -0.213 nan 8.280 nan 0.000 0.527 666 V N 0.201 120.074 119.914 -0.069 0.000 2.343 666 V HA -0.339 3.814 4.120 0.056 0.000 0.247 666 V C 2.591 178.646 176.094 -0.064 0.000 1.051 666 V CA 2.677 64.932 62.300 -0.075 0.000 1.036 666 V CB -1.349 30.503 31.823 0.048 0.000 0.654 666 V HN 0.663 nan 8.190 nan 0.000 0.451 667 T N -1.279 113.263 114.554 -0.021 0.000 2.821 667 T HA -0.102 4.281 4.350 0.056 0.000 0.267 667 T C 1.948 176.622 174.700 -0.042 0.000 1.046 667 T CA 1.389 63.482 62.100 -0.011 0.000 1.139 667 T CB -0.478 68.393 68.868 0.005 0.000 0.871 667 T HN 0.450 nan 8.240 nan 0.000 0.454 668 A N 1.725 124.522 122.820 -0.039 0.000 1.908 668 A HA 0.047 4.400 4.320 0.056 0.000 0.218 668 A C 2.401 179.914 177.584 -0.118 0.000 1.181 668 A CA 1.624 53.639 52.037 -0.036 0.000 0.627 668 A CB -0.911 18.120 19.000 0.052 0.000 0.818 668 A HN 0.612 nan 8.150 nan 0.000 0.445 669 I N -0.406 119.995 120.570 -0.283 0.000 2.142 669 I HA -0.271 3.933 4.170 0.056 0.000 0.240 669 I C 3.032 178.950 176.117 -0.331 0.000 1.078 669 I CA 1.005 62.034 61.300 -0.450 0.000 1.343 669 I CB -0.512 36.886 38.000 -1.003 0.000 1.046 669 I HN 0.360 nan 8.210 nan 0.000 0.405 670 A N 1.163 123.833 122.820 -0.250 0.000 1.884 670 A HA -0.301 4.052 4.320 0.056 0.000 0.219 670 A C 2.135 179.707 177.584 -0.020 0.000 1.197 670 A CA 2.397 54.410 52.037 -0.041 0.000 0.637 670 A CB -1.002 18.030 19.000 0.053 0.000 0.827 670 A HN 0.484 nan 8.150 nan 0.000 0.450 671 N N -0.546 118.137 118.700 -0.029 0.000 2.104 671 N HA -0.163 4.611 4.740 0.056 0.000 0.190 671 N C 1.701 177.211 175.510 0.001 0.000 1.024 671 N CA 1.719 54.764 53.050 -0.008 0.000 0.853 671 N CB -0.443 38.037 38.487 -0.011 0.000 1.008 671 N HN 0.430 nan 8.380 nan 0.000 0.424 672 L N 2.350 123.559 121.223 -0.024 0.000 2.017 672 L HA -0.108 4.265 4.340 0.056 0.000 0.208 672 L C 1.832 178.740 176.870 0.063 0.000 1.073 672 L CA 1.747 56.589 54.840 0.003 0.000 0.745 672 L CB -0.441 41.585 42.059 -0.054 0.000 0.894 672 L HN -0.047 nan 8.230 nan 0.000 0.432 673 K N 0.049 120.467 120.400 0.029 0.000 2.360 673 K HA -0.153 4.201 4.320 0.056 0.000 0.201 673 K C 1.889 178.541 176.600 0.086 0.000 1.046 673 K CA 0.933 57.263 56.287 0.071 0.000 0.945 673 K CB -0.267 32.264 32.500 0.052 0.000 0.750 673 K HN 0.447 nan 8.250 nan 0.000 0.464 674 K N 0.190 120.631 120.400 0.068 0.000 2.360 674 K HA -0.074 4.279 4.320 0.056 0.000 0.201 674 K C 2.000 178.643 176.600 0.072 0.000 1.046 674 K CA 0.868 57.191 56.287 0.060 0.000 0.945 674 K CB -0.146 32.379 32.500 0.042 0.000 0.750 674 K HN 0.083 nan 8.250 nan 0.000 0.464 675 c N 0.748 119.418 118.600 0.117 0.000 2.464 675 c HA 0.025 4.628 4.570 0.056 0.000 0.278 675 c C 1.532 175.696 174.090 0.123 0.000 1.375 675 c CA 0.061 56.466 56.329 0.127 0.000 1.761 675 c CB -0.674 41.987 42.510 0.251 0.000 1.944 675 c HN 0.447 nan 8.230 nan 0.000 0.509 682 E N -0.304 119.916 120.200 0.033 0.000 3.349 682 E HA 0.486 4.870 4.350 0.056 0.000 0.381 682 E C -0.550 176.039 176.600 -0.019 0.000 1.019 682 E CA 0.790 57.198 56.400 0.013 0.000 0.717 682 E CB 1.182 30.892 29.700 0.016 0.000 1.362 682 E HN 0.188 nan 8.360 nan 0.000 0.458 683 A N 1.374 124.160 122.820 -0.058 0.000 1.749 683 A HA 0.314 4.668 4.320 0.056 0.000 0.187 683 A C 0.216 177.751 177.584 -0.081 0.000 1.742 683 A CA 0.679 52.678 52.037 -0.063 0.000 1.133 683 A CB 0.324 19.284 19.000 -0.067 0.000 0.996 683 A HN 0.935 nan 8.150 nan 0.000 0.585 684 c N 0.483 119.004 118.600 -0.130 0.000 2.910 684 c HA -0.009 4.594 4.570 0.056 0.000 0.282 684 c C 1.790 175.780 174.090 -0.167 0.000 1.027 684 c CA 0.024 56.267 56.329 -0.144 0.000 2.632 684 c CB -2.564 39.921 42.510 -0.042 0.000 1.573 684 c HN 1.929 nan 8.230 nan 0.000 0.443 685 A N 2.814 125.447 122.820 -0.312 0.000 2.183 685 A HA -0.026 4.328 4.320 0.056 0.000 0.224 685 A C 0.693 177.955 177.584 -0.537 0.000 1.169 685 A CA 2.300 54.077 52.037 -0.433 0.000 0.674 685 A CB -0.351 18.332 19.000 -0.527 0.000 0.812 685 A HN 0.960 nan 8.150 nan 0.000 0.481 686 F N 0.000 119.937 119.950 -0.022 0.000 2.286 686 F HA 0.000 4.560 4.527 0.055 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574