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 2o51_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 176.105 175.900 0.342 0.000 1.272 342 Y CA 0.000 58.190 58.100 0.150 0.000 1.940 342 Y CB 0.000 38.558 38.460 0.163 0.000 1.050 343 T N 2.974 117.768 114.554 0.401 0.000 3.418 343 T HA 0.159 4.534 4.350 0.042 0.000 0.239 343 T C -0.344 174.405 174.700 0.081 0.000 0.905 343 T CA 0.130 62.313 62.100 0.139 0.000 0.929 343 T CB -0.708 68.180 68.868 0.034 0.000 1.121 343 T HN 0.068 nan 8.240 nan 0.000 0.608 344 R N 1.129 121.696 120.500 0.112 0.000 2.513 344 R HA 0.525 4.890 4.340 0.042 0.000 0.301 344 R C -1.746 174.587 176.300 0.056 0.000 0.968 344 R CA -0.425 55.707 56.100 0.053 0.000 0.872 344 R CB 1.640 31.962 30.300 0.037 0.000 1.177 344 R HN 0.097 nan 8.270 nan 0.000 0.444 345 V N 4.986 124.916 119.914 0.026 0.000 2.435 345 V HA 0.316 4.461 4.120 0.042 0.000 0.290 345 V C -0.240 175.867 176.094 0.023 0.000 1.030 345 V CA -0.677 61.654 62.300 0.052 0.000 0.881 345 V CB 1.989 33.880 31.823 0.113 0.000 0.983 345 V HN 0.497 nan 8.190 nan 0.000 0.445 346 V N 5.236 125.170 119.914 0.033 0.000 2.318 346 V HA 0.269 4.414 4.120 0.042 0.000 0.271 346 V C -0.044 176.084 176.094 0.057 0.000 1.030 346 V CA -0.609 61.704 62.300 0.022 0.000 0.844 346 V CB 0.960 32.778 31.823 -0.008 0.000 1.015 346 V HN 0.829 nan 8.190 nan 0.000 0.460 347 W N 4.738 125.984 121.300 -0.091 0.000 2.237 347 W HA 0.356 5.040 4.660 0.040 0.000 0.335 347 W C -0.171 176.336 176.519 -0.021 0.000 1.230 347 W CA -0.429 56.902 57.345 -0.023 0.000 1.253 347 W CB 1.645 31.116 29.460 0.017 0.000 1.129 347 W HN 0.548 nan 8.180 nan 0.000 0.590 348 c N 5.397 123.866 118.600 -0.219 0.000 2.264 348 c HA 0.715 5.310 4.570 0.042 0.000 0.324 348 c C 0.253 174.361 174.090 0.031 0.000 1.267 348 c CA -0.377 55.892 56.329 -0.100 0.000 1.618 348 c CB -0.833 41.553 42.510 -0.207 0.000 2.278 348 c HN 0.566 nan 8.230 nan 0.000 0.499 349 A N 5.205 128.087 122.820 0.104 0.000 2.301 349 A HA 0.665 5.010 4.320 0.042 0.000 0.312 349 A C -0.481 177.114 177.584 0.019 0.000 1.182 349 A CA -0.301 51.807 52.037 0.118 0.000 0.826 349 A CB 0.710 19.788 19.000 0.129 0.000 1.134 349 A HN 0.824 nan 8.150 nan 0.000 0.501 350 V N 2.922 122.839 119.914 0.005 0.000 2.304 350 V HA 0.613 4.758 4.120 0.042 0.000 0.269 350 V C 0.861 176.921 176.094 -0.057 0.000 1.036 350 V CA 0.882 63.151 62.300 -0.052 0.000 0.840 350 V CB -0.383 31.397 31.823 -0.073 0.000 1.036 350 V HN 1.915 nan 8.190 nan 0.000 0.466 351 G N 7.244 116.006 108.800 -0.064 0.000 2.746 351 G HA2 -0.100 3.885 3.960 0.042 0.000 0.685 351 G HA3 -0.100 3.885 3.960 0.042 0.000 0.685 351 G C -1.510 173.374 174.900 -0.027 0.000 1.350 351 G CA -0.202 44.859 45.100 -0.064 0.000 0.837 351 G HN 0.498 nan 8.290 nan 0.000 0.564 352 P HA -0.065 nan 4.420 nan 0.000 0.218 352 P C 1.167 178.474 177.300 0.013 0.000 1.149 352 P CA 1.805 64.902 63.100 -0.005 0.000 0.817 352 P CB 0.130 31.823 31.700 -0.011 0.000 0.785 353 E N 0.120 120.331 120.200 0.018 0.000 2.158 353 E HA -0.103 4.272 4.350 0.042 0.000 0.191 353 E C 2.042 178.675 176.600 0.055 0.000 0.982 353 E CA 0.601 57.025 56.400 0.039 0.000 0.823 353 E CB -0.136 29.593 29.700 0.049 0.000 0.766 353 E HN 0.410 nan 8.360 nan 0.000 0.468 354 E N 0.718 120.951 120.200 0.054 0.000 2.285 354 E HA -0.139 4.236 4.350 0.042 0.000 0.194 354 E C 2.042 178.692 176.600 0.083 0.000 0.997 354 E CA 0.286 56.731 56.400 0.076 0.000 0.845 354 E CB 0.182 29.929 29.700 0.078 0.000 0.782 354 E HN 0.183 nan 8.360 nan 0.000 0.491 355 Q N 1.139 120.974 119.800 0.058 0.000 2.172 355 Q HA -0.186 4.179 4.340 0.042 0.000 0.200 355 Q C 1.927 177.957 176.000 0.050 0.000 0.964 355 Q CA 1.496 57.332 55.803 0.054 0.000 0.855 355 Q CB 0.101 28.856 28.738 0.028 0.000 0.918 355 Q HN 0.035 nan 8.270 nan 0.000 0.444 356 K N 0.146 120.574 120.400 0.047 0.000 2.296 356 K HA -0.086 4.259 4.320 0.042 0.000 0.200 356 K C 1.813 178.450 176.600 0.063 0.000 1.048 356 K CA 1.228 57.540 56.287 0.042 0.000 0.966 356 K CB 0.013 32.535 32.500 0.036 0.000 0.754 356 K HN -0.003 nan 8.250 nan 0.000 0.466 357 K N 0.151 120.606 120.400 0.091 0.000 2.167 357 K HA -0.046 4.299 4.320 0.042 0.000 0.203 357 K C 1.895 178.588 176.600 0.155 0.000 1.052 357 K CA 1.020 57.391 56.287 0.140 0.000 0.956 357 K CB -0.254 32.327 32.500 0.135 0.000 0.735 357 K HN 0.310 nan 8.250 nan 0.000 0.451 358 c N 1.422 120.105 118.600 0.138 0.000 2.466 358 c HA -0.008 4.587 4.570 0.042 0.000 0.278 358 c C 2.527 176.647 174.090 0.050 0.000 1.288 358 c CA 0.897 57.331 56.329 0.174 0.000 1.722 358 c CB -0.643 41.974 42.510 0.179 0.000 2.017 358 c HN 0.553 nan 8.230 nan 0.000 0.488 359 Q N -0.269 119.536 119.800 0.008 0.000 2.181 359 Q HA -0.246 4.119 4.340 0.042 0.000 0.205 359 Q C 2.309 178.242 176.000 -0.112 0.000 0.980 359 Q CA 1.751 57.524 55.803 -0.049 0.000 0.862 359 Q CB -0.194 28.527 28.738 -0.027 0.000 0.905 359 Q HN 0.747 nan 8.270 nan 0.000 0.429 360 Q N -0.820 118.909 119.800 -0.118 0.000 2.123 360 Q HA -0.169 4.196 4.340 0.042 0.000 0.199 360 Q C 1.726 177.348 176.000 -0.629 0.000 0.966 360 Q CA 0.917 56.571 55.803 -0.249 0.000 0.845 360 Q CB -0.157 28.521 28.738 -0.100 0.000 0.907 360 Q HN 0.467 nan 8.270 nan 0.000 0.439 361 W N 0.947 121.682 121.300 -0.941 0.000 2.358 361 W HA -0.145 4.540 4.660 0.043 0.000 0.303 361 W C 2.414 178.500 176.519 -0.721 0.000 1.208 361 W CA 1.561 58.156 57.345 -1.249 0.000 1.274 361 W CB -0.777 28.301 29.460 -0.637 0.000 1.138 361 W HN -0.001 nan 8.180 nan 0.000 0.515 362 S N -0.151 115.341 115.700 -0.347 0.000 2.368 362 S HA -0.273 4.222 4.470 0.042 0.000 0.225 362 S C 1.916 176.365 174.600 -0.252 0.000 1.030 362 S CA 1.875 59.869 58.200 -0.343 0.000 0.999 362 S CB -0.507 62.556 63.200 -0.229 0.000 0.844 362 S HN 0.408 nan 8.310 nan 0.000 0.459 363 Q N 0.639 120.303 119.800 -0.226 0.000 2.014 363 Q HA -0.121 4.244 4.340 0.042 0.000 0.207 363 Q C 2.224 178.138 176.000 -0.143 0.000 0.993 363 Q CA 2.014 57.722 55.803 -0.159 0.000 0.850 363 Q CB -0.266 28.384 28.738 -0.146 0.000 0.916 363 Q HN 0.497 nan 8.270 nan 0.000 0.417 364 Q N -0.455 119.213 119.800 -0.219 0.000 2.500 364 Q HA -0.053 4.312 4.340 0.042 0.000 0.213 364 Q C 1.714 177.753 176.000 0.065 0.000 0.974 364 Q CA 1.236 56.982 55.803 -0.096 0.000 0.918 364 Q CB 0.181 28.777 28.738 -0.237 0.000 0.980 364 Q HN 0.507 nan 8.270 nan 0.000 0.505 365 S N -1.580 114.087 115.700 -0.056 0.000 2.535 365 S HA 0.254 4.749 4.470 0.042 0.000 0.214 365 S C 1.301 175.907 174.600 0.010 0.000 0.980 365 S CA 0.344 58.561 58.200 0.029 0.000 0.907 365 S CB 0.402 63.505 63.200 -0.162 0.000 0.790 365 S HN 0.378 nan 8.310 nan 0.000 0.510 366 G N 1.212 110.001 108.800 -0.020 0.000 2.225 366 G HA2 -0.254 3.731 3.960 0.042 0.000 0.264 366 G HA3 -0.254 3.731 3.960 0.042 0.000 0.264 366 G C 0.294 175.174 174.900 -0.033 0.000 1.060 366 G CA 0.252 45.345 45.100 -0.012 0.000 0.833 366 G HN 0.577 nan 8.290 nan 0.000 0.498 367 Q N -2.099 117.655 119.800 -0.075 0.000 2.424 367 Q HA -0.171 4.194 4.340 0.042 0.000 0.234 367 Q C 1.506 177.454 176.000 -0.086 0.000 0.748 367 Q CA 1.664 57.416 55.803 -0.085 0.000 1.286 367 Q CB -1.670 27.038 28.738 -0.050 0.000 1.494 367 Q HN 0.699 nan 8.270 nan 0.000 0.683 368 N N -0.915 117.732 118.700 -0.087 0.000 2.459 368 N HA 0.003 4.768 4.740 0.042 0.000 0.181 368 N C -0.055 175.369 175.510 -0.143 0.000 1.046 368 N CA 0.981 53.992 53.050 -0.065 0.000 0.904 368 N CB 0.516 38.999 38.487 -0.007 0.000 0.964 368 N HN 0.107 nan 8.380 nan 0.000 0.444 369 V N 0.487 120.231 119.914 -0.282 0.000 2.623 369 V HA 0.289 4.434 4.120 0.042 0.000 0.304 369 V C -0.176 175.708 176.094 -0.350 0.000 1.054 369 V CA -0.592 61.448 62.300 -0.433 0.000 0.882 369 V CB 2.205 33.398 31.823 -1.049 0.000 1.002 369 V HN -0.112 nan 8.190 nan 0.000 0.424 370 T N 3.288 117.720 114.554 -0.203 0.000 2.932 370 T HA 0.559 4.935 4.350 0.042 0.000 0.289 370 T C -0.630 174.033 174.700 -0.062 0.000 1.039 370 T CA -0.305 61.720 62.100 -0.125 0.000 1.024 370 T CB 1.516 70.339 68.868 -0.074 0.000 1.090 370 T HN 0.737 nan 8.240 nan 0.000 0.496 371 c N 2.087 120.668 118.600 -0.032 0.000 2.456 371 c HA 0.941 5.536 4.570 0.042 0.000 0.325 371 c C 0.534 174.633 174.090 0.015 0.000 1.217 371 c CA -0.965 55.380 56.329 0.027 0.000 1.687 371 c CB 0.305 42.840 42.510 0.042 0.000 2.270 371 c HN 1.021 nan 8.230 nan 0.000 0.499 372 A N 2.107 124.941 122.820 0.024 0.000 2.330 372 A HA 0.952 5.297 4.320 0.042 0.000 0.329 372 A C -0.363 177.220 177.584 -0.002 0.000 1.135 372 A CA -0.279 51.754 52.037 -0.008 0.000 0.817 372 A CB 1.028 20.007 19.000 -0.034 0.000 1.269 372 A HN 0.815 nan 8.150 nan 0.000 0.469 373 T N 0.372 114.913 114.554 -0.021 0.000 2.916 373 T HA 0.714 5.089 4.350 0.042 0.000 0.298 373 T C -0.480 174.191 174.700 -0.048 0.000 1.031 373 T CA 0.177 62.262 62.100 -0.024 0.000 0.993 373 T CB 1.644 70.504 68.868 -0.014 0.000 1.045 373 T HN 1.435 nan 8.240 nan 0.000 0.454 374 A N 1.132 123.915 122.820 -0.062 0.000 2.469 374 A HA 0.780 5.125 4.320 0.042 0.000 0.299 374 A C 0.957 178.491 177.584 -0.084 0.000 1.098 374 A CA -0.609 51.379 52.037 -0.082 0.000 0.737 374 A CB 1.524 20.457 19.000 -0.112 0.000 1.312 374 A HN 0.658 nan 8.150 nan 0.000 0.414 375 S N -0.503 115.145 115.700 -0.086 0.000 2.470 375 S HA 0.121 4.616 4.470 0.042 0.000 0.225 375 S C 0.825 175.358 174.600 -0.112 0.000 1.006 375 S CA 1.402 59.549 58.200 -0.089 0.000 0.934 375 S CB -0.178 62.979 63.200 -0.072 0.000 0.778 375 S HN 1.222 nan 8.310 nan 0.000 0.517 376 T N -3.424 111.059 114.554 -0.120 0.000 2.843 376 T HA 0.352 4.727 4.350 0.042 0.000 0.302 376 T C 0.782 175.373 174.700 -0.181 0.000 1.232 376 T CA -0.555 61.464 62.100 -0.135 0.000 1.009 376 T CB 1.181 69.993 68.868 -0.093 0.000 1.254 376 T HN -0.202 nan 8.240 nan 0.000 0.504 377 T N 1.085 115.490 114.554 -0.248 0.000 2.684 377 T HA -0.112 4.263 4.350 0.042 0.000 0.267 377 T C 1.407 175.889 174.700 -0.363 0.000 1.036 377 T CA 1.833 63.688 62.100 -0.407 0.000 1.148 377 T CB -0.623 67.702 68.868 -0.905 0.000 0.863 377 T HN 0.714 nan 8.240 nan 0.000 0.436 378 D N 1.327 121.568 120.400 -0.264 0.000 2.158 378 D HA -0.115 4.550 4.640 0.042 0.000 0.197 378 D C 1.879 177.968 176.300 -0.350 0.000 0.995 378 D CA 1.006 54.892 54.000 -0.190 0.000 0.846 378 D CB -0.369 40.479 40.800 0.081 0.000 0.941 378 D HN 0.340 nan 8.370 nan 0.000 0.456 379 D N -0.256 119.993 120.400 -0.252 0.000 2.178 379 D HA -0.074 4.591 4.640 0.042 0.000 0.202 379 D C 2.093 178.241 176.300 -0.252 0.000 0.974 379 D CA 0.357 54.208 54.000 -0.247 0.000 0.841 379 D CB -0.319 40.384 40.800 -0.161 0.000 0.953 379 D HN 0.192 nan 8.370 nan 0.000 0.478 380 c N 0.718 119.174 118.600 -0.239 0.000 2.435 380 c HA -0.067 4.528 4.570 0.042 0.000 0.279 380 c C 2.624 176.563 174.090 -0.251 0.000 1.321 380 c CA -0.091 56.104 56.329 -0.223 0.000 1.752 380 c CB -0.693 41.687 42.510 -0.216 0.000 1.959 380 c HN 0.319 nan 8.230 nan 0.000 0.500 381 I N 0.304 120.696 120.570 -0.296 0.000 2.252 381 I HA -0.116 4.079 4.170 0.042 0.000 0.245 381 I C 2.513 178.435 176.117 -0.324 0.000 1.102 381 I CA 1.533 62.660 61.300 -0.289 0.000 1.385 381 I CB -1.543 36.287 38.000 -0.283 0.000 1.064 381 I HN 0.132 nan 8.210 nan 0.000 0.414 382 V N 1.122 120.773 119.914 -0.438 0.000 2.343 382 V HA -0.246 3.899 4.120 0.042 0.000 0.247 382 V C 2.621 178.577 176.094 -0.230 0.000 1.051 382 V CA 1.398 63.467 62.300 -0.385 0.000 1.036 382 V CB -0.490 31.079 31.823 -0.424 0.000 0.654 382 V HN 0.335 nan 8.190 nan 0.000 0.451 383 L N -0.520 120.581 121.223 -0.204 0.000 2.083 383 L HA -0.136 4.229 4.340 0.042 0.000 0.209 383 L C 2.408 179.196 176.870 -0.136 0.000 1.083 383 L CA 1.073 55.824 54.840 -0.149 0.000 0.752 383 L CB -0.578 41.398 42.059 -0.137 0.000 0.899 383 L HN 0.231 nan 8.230 nan 0.000 0.433 384 V N -0.114 119.705 119.914 -0.158 0.000 2.548 384 V HA -0.231 3.914 4.120 0.042 0.000 0.249 384 V C 2.344 178.371 176.094 -0.112 0.000 1.055 384 V CA 1.231 63.448 62.300 -0.138 0.000 1.065 384 V CB -0.212 31.515 31.823 -0.161 0.000 0.681 384 V HN 0.339 nan 8.190 nan 0.000 0.462 385 L N -0.480 120.670 121.223 -0.122 0.000 2.027 385 L HA -0.139 4.226 4.340 0.042 0.000 0.206 385 L C 2.575 179.401 176.870 -0.074 0.000 1.074 385 L CA 1.586 56.371 54.840 -0.092 0.000 0.745 385 L CB -0.552 41.448 42.059 -0.098 0.000 0.898 385 L HN 0.236 nan 8.230 nan 0.000 0.433 386 K N -0.275 120.075 120.400 -0.083 0.000 2.280 386 K HA -0.090 4.255 4.320 0.042 0.000 0.202 386 K C 1.340 177.908 176.600 -0.054 0.000 1.047 386 K CA 0.929 57.178 56.287 -0.064 0.000 0.942 386 K CB -0.085 32.374 32.500 -0.069 0.000 0.739 386 K HN 0.529 nan 8.250 nan 0.000 0.457 387 G N 1.005 109.769 108.800 -0.060 0.000 2.179 387 G HA2 -0.248 3.737 3.960 0.042 0.000 0.220 387 G HA3 -0.248 3.737 3.960 0.042 0.000 0.220 387 G C 0.508 175.380 174.900 -0.046 0.000 0.990 387 G CA 0.285 45.357 45.100 -0.047 0.000 0.646 387 G HN 0.387 nan 8.290 nan 0.000 0.517 388 E N 0.159 120.325 120.200 -0.056 0.000 2.427 388 E HA 0.467 4.842 4.350 0.042 0.000 0.196 388 E C 1.186 177.751 176.600 -0.058 0.000 1.028 388 E CA 0.783 57.151 56.400 -0.053 0.000 0.864 388 E CB 0.273 29.939 29.700 -0.057 0.000 0.813 388 E HN 0.866 nan 8.360 nan 0.000 0.514 389 A N 0.086 122.861 122.820 -0.074 0.000 2.498 389 A HA 0.327 4.672 4.320 0.042 0.000 0.298 389 A C -0.456 177.070 177.584 -0.096 0.000 1.075 389 A CA -0.769 51.215 52.037 -0.088 0.000 0.714 389 A CB 1.491 20.418 19.000 -0.122 0.000 1.299 389 A HN -0.131 nan 8.150 nan 0.000 0.407 390 D N 0.150 120.491 120.400 -0.099 0.000 2.414 390 D HA 0.409 5.074 4.640 0.042 0.000 0.237 390 D C 0.816 177.014 176.300 -0.171 0.000 0.975 390 D CA 1.832 55.779 54.000 -0.089 0.000 0.917 390 D CB 0.564 41.352 40.800 -0.020 0.000 1.061 390 D HN 0.818 nan 8.370 nan 0.000 0.480 391 A N -0.061 122.561 122.820 -0.330 0.000 2.588 391 A HA 0.751 5.096 4.320 0.042 0.000 0.290 391 A C -1.682 175.257 177.584 -1.076 0.000 1.136 391 A CA -0.667 51.039 52.037 -0.551 0.000 0.681 391 A CB 1.423 20.147 19.000 -0.460 0.000 1.282 391 A HN 0.189 nan 8.150 nan 0.000 0.421 392 L N -1.791 118.847 121.223 -0.974 0.000 2.724 392 L HA 0.683 5.048 4.340 0.042 0.000 0.258 392 L C -1.214 175.466 176.870 -0.317 0.000 0.967 392 L CA -0.921 53.380 54.840 -0.899 0.000 0.891 392 L CB 1.814 43.582 42.059 -0.485 0.000 1.456 392 L HN 0.632 nan 8.230 nan 0.000 0.416 393 N N 1.439 120.144 118.700 0.009 0.000 2.472 393 N HA 0.722 5.487 4.740 0.042 0.000 0.277 393 N C -1.425 174.145 175.510 0.101 0.000 1.081 393 N CA -0.091 53.070 53.050 0.184 0.000 0.973 393 N CB 0.958 39.591 38.487 0.243 0.000 1.105 393 N HN 0.712 nan 8.380 nan 0.000 0.470 394 L N 1.268 122.558 121.223 0.112 0.000 2.333 394 L HA 0.442 4.807 4.340 0.042 0.000 0.263 394 L C -0.148 176.700 176.870 -0.036 0.000 1.014 394 L CA -1.229 53.661 54.840 0.084 0.000 0.820 394 L CB 1.878 44.005 42.059 0.114 0.000 1.352 394 L HN 0.569 nan 8.230 nan 0.000 0.421 395 D N 0.193 120.487 120.400 -0.177 0.000 2.329 395 D HA 0.220 4.886 4.640 0.042 0.000 0.246 395 D C 1.205 177.549 176.300 0.074 0.000 1.111 395 D CA 0.217 53.905 54.000 -0.520 0.000 0.941 395 D CB 1.839 42.385 40.800 -0.422 0.000 1.169 395 D HN 0.572 nan 8.370 nan 0.000 0.441 396 G N 1.208 110.180 108.800 0.287 0.000 2.450 396 G HA2 -0.208 3.777 3.960 0.042 0.000 0.220 396 G HA3 -0.208 3.777 3.960 0.042 0.000 0.220 396 G C 1.378 176.513 174.900 0.392 0.000 1.130 396 G CA 0.726 46.093 45.100 0.445 0.000 0.760 396 G HN 0.620 nan 8.290 nan 0.000 0.557 397 G N -0.061 108.878 108.800 0.231 0.000 2.440 397 G HA2 -0.207 3.779 3.960 0.042 0.000 0.218 397 G HA3 -0.207 3.779 3.960 0.042 0.000 0.218 397 G C 1.581 176.522 174.900 0.069 0.000 1.154 397 G CA 1.021 46.173 45.100 0.087 0.000 0.767 397 G HN 0.452 nan 8.290 nan 0.000 0.552 398 Y N 0.424 120.822 120.300 0.164 0.000 2.337 398 Y HA 0.137 4.713 4.550 0.044 0.000 0.293 398 Y C 2.746 178.720 175.900 0.123 0.000 1.123 398 Y CA -0.544 57.630 58.100 0.123 0.000 1.201 398 Y CB -0.181 38.316 38.460 0.063 0.000 1.011 398 Y HN 0.055 nan 8.280 nan 0.000 0.545 399 I N -0.725 120.025 120.570 0.300 0.000 2.264 399 I HA -0.360 3.835 4.170 0.042 0.000 0.248 399 I C 2.229 178.464 176.117 0.197 0.000 1.111 399 I CA 1.557 62.996 61.300 0.233 0.000 1.382 399 I CB -1.433 36.752 38.000 0.309 0.000 1.060 399 I HN 0.260 nan 8.210 nan 0.000 0.418 400 Y N 2.021 122.408 120.300 0.146 0.000 2.145 400 Y HA -0.273 4.304 4.550 0.044 0.000 0.286 400 Y C 2.742 178.627 175.900 -0.025 0.000 1.145 400 Y CA 2.384 60.556 58.100 0.120 0.000 1.148 400 Y CB -0.483 38.005 38.460 0.046 0.000 0.981 400 Y HN 0.098 nan 8.280 nan 0.000 0.507 401 T N 0.620 115.250 114.554 0.126 0.000 2.614 401 T HA -0.212 4.163 4.350 0.042 0.000 0.263 401 T C 2.127 176.790 174.700 -0.063 0.000 1.055 401 T CA 1.834 63.967 62.100 0.054 0.000 1.162 401 T CB -0.990 68.020 68.868 0.237 0.000 0.863 401 T HN 0.474 nan 8.240 nan 0.000 0.414 402 A N 1.257 124.072 122.820 -0.009 0.000 1.986 402 A HA 0.009 4.354 4.320 0.042 0.000 0.220 402 A C 2.549 179.984 177.584 -0.249 0.000 1.171 402 A CA 2.037 54.031 52.037 -0.073 0.000 0.640 402 A CB -1.347 17.628 19.000 -0.041 0.000 0.811 402 A HN 0.547 nan 8.150 nan 0.000 0.451 403 G N -0.665 107.829 108.800 -0.510 0.000 2.408 403 G HA2 -0.173 3.812 3.960 0.042 0.000 0.217 403 G HA3 -0.173 3.812 3.960 0.042 0.000 0.217 403 G C 1.619 175.913 174.900 -1.010 0.000 1.150 403 G CA 0.854 45.285 45.100 -1.115 0.000 0.776 403 G HN 0.535 nan 8.290 nan 0.000 0.542 404 K N -0.397 119.547 120.400 -0.760 0.000 2.211 404 K HA -0.022 4.324 4.320 0.042 0.000 0.203 404 K C 1.746 178.216 176.600 -0.217 0.000 1.050 404 K CA 0.668 56.709 56.287 -0.409 0.000 0.945 404 K CB -0.156 32.138 32.500 -0.344 0.000 0.732 404 K HN 0.307 nan 8.250 nan 0.000 0.451 405 c N 0.265 118.757 118.600 -0.179 0.000 2.693 405 c HA 0.228 4.823 4.570 0.042 0.000 0.286 405 c C 1.513 175.557 174.090 -0.078 0.000 1.277 405 c CA 0.232 56.521 56.329 -0.066 0.000 1.705 405 c CB -0.708 41.825 42.510 0.039 0.000 1.879 405 c HN 0.767 nan 8.230 nan 0.000 0.607 406 G N 0.657 109.382 108.800 -0.125 0.000 2.234 406 G HA2 -0.201 3.785 3.960 0.042 0.000 0.235 406 G HA3 -0.201 3.785 3.960 0.042 0.000 0.235 406 G C 0.184 175.041 174.900 -0.073 0.000 0.997 406 G CA -0.273 44.779 45.100 -0.079 0.000 0.623 406 G HN 0.462 nan 8.290 nan 0.000 0.514 407 L N 1.270 122.436 121.223 -0.096 0.000 2.483 407 L HA 0.462 4.827 4.340 0.042 0.000 0.275 407 L C 1.143 177.983 176.870 -0.051 0.000 1.220 407 L CA 0.181 54.976 54.840 -0.073 0.000 0.833 407 L CB 0.970 42.978 42.059 -0.085 0.000 1.102 407 L HN 0.479 nan 8.230 nan 0.000 0.490 408 V N 0.457 120.360 119.914 -0.018 0.000 2.823 408 V HA 0.615 4.760 4.120 0.042 0.000 0.312 408 V C -2.543 173.554 176.094 0.006 0.000 1.072 408 V CA -2.230 60.081 62.300 0.019 0.000 0.937 408 V CB 1.800 33.646 31.823 0.037 0.000 1.013 408 V HN 0.567 nan 8.190 nan 0.000 0.430 409 P HA 0.254 nan 4.420 nan 0.000 0.276 409 P C 0.309 177.592 177.300 -0.029 0.000 1.243 409 P CA 0.058 63.116 63.100 -0.071 0.000 0.768 409 P CB 1.916 33.492 31.700 -0.207 0.000 0.856 410 V N 4.223 124.135 119.914 -0.004 0.000 2.502 410 V HA 0.136 4.281 4.120 0.042 0.000 0.234 410 V C 1.164 177.293 176.094 0.058 0.000 1.072 410 V CA 0.913 63.240 62.300 0.045 0.000 1.094 410 V CB -0.503 31.369 31.823 0.082 0.000 0.761 410 V HN 0.375 nan 8.190 nan 0.000 0.489 411 L N -0.530 120.745 121.223 0.087 0.000 2.323 411 L HA 0.842 5.207 4.340 0.042 0.000 0.265 411 L C -0.474 176.459 176.870 0.105 0.000 1.012 411 L CA -0.531 54.374 54.840 0.108 0.000 0.820 411 L CB 1.919 44.072 42.059 0.157 0.000 1.334 411 L HN 0.284 nan 8.230 nan 0.000 0.427 412 A N 0.804 123.693 122.820 0.116 0.000 2.350 412 A HA 0.665 5.010 4.320 0.042 0.000 0.318 412 A C -0.876 176.789 177.584 0.135 0.000 1.132 412 A CA -0.605 51.524 52.037 0.153 0.000 0.811 412 A CB 1.153 20.291 19.000 0.231 0.000 1.313 412 A HN 0.715 nan 8.150 nan 0.000 0.454 413 E N 0.429 120.721 120.200 0.153 0.000 2.301 413 E HA 0.282 4.657 4.350 0.042 0.000 0.275 413 E C -0.948 175.651 176.600 -0.003 0.000 1.030 413 E CA -0.184 56.241 56.400 0.042 0.000 0.852 413 E CB 1.059 30.800 29.700 0.068 0.000 1.060 413 E HN 0.594 nan 8.360 nan 0.000 0.401 414 N N 1.606 120.246 118.700 -0.100 0.000 2.352 414 N HA 0.180 4.945 4.740 0.042 0.000 0.291 414 N C -0.776 174.648 175.510 -0.145 0.000 1.040 414 N CA -0.571 52.425 53.050 -0.089 0.000 0.864 414 N CB 1.532 39.975 38.487 -0.074 0.000 1.440 414 N HN 0.406 nan 8.380 nan 0.000 0.483 415 R N 1.334 121.763 120.500 -0.119 0.000 2.603 415 R HA 0.420 4.785 4.340 0.042 0.000 0.231 415 R C -0.470 175.763 176.300 -0.111 0.000 1.263 415 R CA -0.757 55.260 56.100 -0.138 0.000 1.102 415 R CB 0.676 30.892 30.300 -0.139 0.000 1.527 415 R HN 0.200 nan 8.270 nan 0.000 0.554 416 K N 0.669 121.002 120.400 -0.111 0.000 2.451 416 K HA 0.044 4.389 4.320 0.042 0.000 0.280 416 K C -0.438 176.112 176.600 -0.083 0.000 1.020 416 K CA 0.394 56.626 56.287 -0.092 0.000 1.008 416 K CB 0.871 33.313 32.500 -0.095 0.000 0.917 416 K HN 0.481 nan 8.250 nan 0.000 0.478 417 S N 0.528 116.191 115.700 -0.061 0.000 2.632 417 S HA 0.366 4.861 4.470 0.042 0.000 0.289 417 S C 0.332 174.909 174.600 -0.039 0.000 1.115 417 S CA -0.650 57.522 58.200 -0.047 0.000 0.889 417 S CB 1.524 64.714 63.200 -0.016 0.000 1.116 417 S HN 0.583 nan 8.310 nan 0.000 0.486 418 S N 1.156 116.834 115.700 -0.037 0.000 2.554 418 S HA 0.336 4.831 4.470 0.042 0.000 0.227 418 S C 0.343 174.924 174.600 -0.031 0.000 1.050 418 S CA -0.301 57.876 58.200 -0.039 0.000 0.927 418 S CB -0.135 63.033 63.200 -0.055 0.000 0.859 418 S HN 0.649 nan 8.310 nan 0.000 0.494 419 K N 1.120 121.507 120.400 -0.022 0.000 2.130 419 K HA 0.301 4.646 4.320 0.042 0.000 0.268 419 K C -1.033 175.589 176.600 0.036 0.000 0.983 419 K CA -0.316 55.939 56.287 -0.054 0.000 0.893 419 K CB 0.214 32.666 32.500 -0.080 0.000 1.066 419 K HN 0.363 nan 8.250 nan 0.000 0.450 420 H N 0.599 119.653 119.070 -0.027 0.000 3.004 420 H HA -0.130 4.450 4.556 0.041 0.000 0.311 420 H C 0.579 175.893 175.328 -0.024 0.000 1.311 420 H CA 0.721 56.755 56.048 -0.023 0.000 1.182 420 H CB -1.457 28.292 29.762 -0.022 0.000 1.400 420 H HN 0.757 nan 8.280 nan 0.000 0.432 421 S N -2.541 113.192 115.700 0.055 0.000 2.489 421 S HA -0.084 4.411 4.470 0.042 0.000 0.228 421 S C 1.984 176.599 174.600 0.025 0.000 0.995 421 S CA 0.831 59.047 58.200 0.027 0.000 0.934 421 S CB 0.387 63.586 63.200 -0.001 0.000 0.771 421 S HN 0.400 nan 8.310 nan 0.000 0.522 422 S N 1.630 117.351 115.700 0.034 0.000 2.388 422 S HA 0.268 4.763 4.470 0.042 0.000 0.223 422 S C 0.773 175.390 174.600 0.029 0.000 1.034 422 S CA -0.027 58.189 58.200 0.026 0.000 0.963 422 S CB -0.489 62.726 63.200 0.025 0.000 0.827 422 S HN 0.403 nan 8.310 nan 0.000 0.481 423 L N 2.433 123.685 121.223 0.048 0.000 2.483 423 L HA 0.107 4.472 4.340 0.042 0.000 0.276 423 L C 0.238 177.114 176.870 0.010 0.000 1.213 423 L CA -0.177 54.681 54.840 0.029 0.000 0.843 423 L CB 0.225 42.299 42.059 0.026 0.000 1.107 423 L HN 0.143 nan 8.230 nan 0.000 0.487 424 D N 0.568 120.969 120.400 0.001 0.000 2.341 424 D HA 0.017 4.682 4.640 0.042 0.000 0.245 424 D C 0.845 177.136 176.300 -0.014 0.000 1.106 424 D CA -0.192 53.806 54.000 -0.004 0.000 0.905 424 D CB 1.310 42.110 40.800 -0.001 0.000 1.202 424 D HN 0.611 nan 8.370 nan 0.000 0.426 425 c N 2.661 121.251 118.600 -0.018 0.000 2.391 425 c HA -0.183 4.413 4.570 0.042 0.000 0.276 425 c C 2.404 176.478 174.090 -0.026 0.000 1.217 425 c CA 1.224 57.535 56.329 -0.030 0.000 1.766 425 c CB -0.879 41.609 42.510 -0.037 0.000 2.046 425 c HN 0.592 nan 8.230 nan 0.000 0.475 426 V N 0.743 120.651 119.914 -0.010 0.000 2.548 426 V HA -0.124 4.022 4.120 0.042 0.000 0.249 426 V C 2.198 178.292 176.094 -0.000 0.000 1.055 426 V CA 1.932 64.234 62.300 0.003 0.000 1.065 426 V CB -0.644 31.190 31.823 0.018 0.000 0.681 426 V HN 0.601 nan 8.190 nan 0.000 0.462 427 L N -0.762 120.454 121.223 -0.010 0.000 2.477 427 L HA 0.168 4.533 4.340 0.042 0.000 0.220 427 L C 1.510 178.348 176.870 -0.052 0.000 1.106 427 L CA 0.129 54.959 54.840 -0.017 0.000 0.851 427 L CB -0.112 41.942 42.059 -0.010 0.000 0.994 427 L HN 0.170 nan 8.230 nan 0.000 0.462 428 R N 2.285 122.743 120.500 -0.070 0.000 2.401 428 R HA 0.184 4.549 4.340 0.042 0.000 0.299 428 R C -2.270 173.935 176.300 -0.158 0.000 1.064 428 R CA -1.548 54.465 56.100 -0.145 0.000 1.000 428 R CB 0.578 30.816 30.300 -0.103 0.000 0.973 428 R HN -0.132 nan 8.270 nan 0.000 0.438 429 P HA -0.051 nan 4.420 nan 0.000 0.269 429 P C -0.785 176.454 177.300 -0.101 0.000 1.211 429 P CA 0.310 63.305 63.100 -0.176 0.000 0.781 429 P CB 0.523 32.065 31.700 -0.263 0.000 0.877 430 T N -2.002 112.533 114.554 -0.032 0.000 2.837 430 T HA 0.271 4.646 4.350 0.042 0.000 0.285 430 T C 0.669 175.359 174.700 -0.016 0.000 0.984 430 T CA -0.611 61.490 62.100 0.002 0.000 1.049 430 T CB 0.940 69.853 68.868 0.074 0.000 0.947 430 T HN 0.339 nan 8.240 nan 0.000 0.472 431 E N 1.732 121.924 120.200 -0.013 0.000 2.447 431 E HA 0.319 4.694 4.350 0.042 0.000 0.195 431 E C 1.267 177.838 176.600 -0.049 0.000 1.028 431 E CA 0.026 56.410 56.400 -0.026 0.000 0.876 431 E CB -0.035 29.652 29.700 -0.022 0.000 0.885 431 E HN 1.088 nan 8.360 nan 0.000 0.500 432 G N 1.550 110.339 108.800 -0.018 0.000 2.760 432 G HA2 -0.249 3.736 3.960 0.042 0.000 0.246 432 G HA3 -0.249 3.736 3.960 0.042 0.000 0.246 432 G C -0.786 174.116 174.900 0.004 0.000 1.359 432 G CA -0.233 44.838 45.100 -0.048 0.000 0.861 432 G HN 0.272 nan 8.290 nan 0.000 0.541 433 Y N -2.772 117.455 120.300 -0.121 0.000 2.588 433 Y HA 0.785 5.358 4.550 0.038 0.000 0.343 433 Y C -0.192 175.612 175.900 -0.160 0.000 1.065 433 Y CA -1.867 56.146 58.100 -0.145 0.000 1.038 433 Y CB 1.178 39.547 38.460 -0.153 0.000 1.297 433 Y HN 0.596 nan 8.280 nan 0.000 0.467 434 L N 3.265 124.475 121.223 -0.023 0.000 2.278 434 L HA 0.663 5.028 4.340 0.042 0.000 0.287 434 L C 0.235 177.131 176.870 0.043 0.000 1.072 434 L CA -0.880 53.894 54.840 -0.108 0.000 0.819 434 L CB 0.968 42.964 42.059 -0.104 0.000 1.176 434 L HN 0.877 nan 8.230 nan 0.000 0.435 435 A N 4.761 127.576 122.820 -0.009 0.000 2.362 435 A HA 0.632 4.977 4.320 0.042 0.000 0.276 435 A C -0.076 177.600 177.584 0.153 0.000 1.153 435 A CA -0.392 51.713 52.037 0.113 0.000 0.813 435 A CB 0.507 19.534 19.000 0.045 0.000 1.081 435 A HN 0.568 nan 8.150 nan 0.000 0.507 436 V N -0.966 119.069 119.914 0.203 0.000 3.102 436 V HA 0.936 5.081 4.120 0.042 0.000 0.312 436 V C 0.014 176.263 176.094 0.259 0.000 1.135 436 V CA -0.626 61.797 62.300 0.206 0.000 1.022 436 V CB 1.559 33.481 31.823 0.165 0.000 1.056 436 V HN 1.523 nan 8.190 nan 0.000 0.436 437 A N 1.827 124.792 122.820 0.241 0.000 2.267 437 A HA 0.815 5.160 4.320 0.042 0.000 0.315 437 A C -0.484 177.149 177.584 0.082 0.000 1.297 437 A CA -0.550 51.588 52.037 0.169 0.000 0.865 437 A CB 0.644 19.874 19.000 0.383 0.000 1.165 437 A HN 1.189 nan 8.150 nan 0.000 0.513 438 V N 3.071 122.991 119.914 0.010 0.000 2.612 438 V HA 0.720 4.865 4.120 0.042 0.000 0.301 438 V C 0.435 176.556 176.094 0.045 0.000 1.046 438 V CA -0.287 62.064 62.300 0.085 0.000 0.946 438 V CB 1.189 33.112 31.823 0.167 0.000 1.003 438 V HN 1.128 nan 8.190 nan 0.000 0.459 439 V N 1.001 120.993 119.914 0.130 0.000 3.165 439 V HA 0.776 4.921 4.120 0.042 0.000 0.309 439 V C -0.928 175.261 176.094 0.158 0.000 1.267 439 V CA -1.330 61.023 62.300 0.089 0.000 1.067 439 V CB 2.228 34.075 31.823 0.040 0.000 1.082 439 V HN 0.641 nan 8.190 nan 0.000 0.451 440 K N 1.268 121.686 120.400 0.031 0.000 2.201 440 K HA 0.421 4.766 4.320 0.042 0.000 0.278 440 K C 0.933 177.477 176.600 -0.095 0.000 1.027 440 K CA -0.139 56.087 56.287 -0.102 0.000 0.909 440 K CB 1.385 33.800 32.500 -0.141 0.000 1.062 440 K HN 0.813 nan 8.250 nan 0.000 0.465 441 K N 2.772 123.085 120.400 -0.145 0.000 2.044 441 K HA -0.215 4.130 4.320 0.042 0.000 0.210 441 K C 1.347 177.900 176.600 -0.079 0.000 1.049 441 K CA 1.843 58.077 56.287 -0.089 0.000 0.927 441 K CB -0.106 32.329 32.500 -0.109 0.000 0.713 441 K HN 0.695 nan 8.250 nan 0.000 0.443 442 A N 1.509 124.264 122.820 -0.109 0.000 2.084 442 A HA -0.156 4.189 4.320 0.042 0.000 0.221 442 A C 1.288 178.836 177.584 -0.059 0.000 1.161 442 A CA 1.141 53.129 52.037 -0.082 0.000 0.653 442 A CB -0.443 18.499 19.000 -0.097 0.000 0.802 442 A HN 0.374 nan 8.150 nan 0.000 0.457 443 N N 1.517 120.183 118.700 -0.056 0.000 3.245 443 N HA 0.084 4.849 4.740 0.042 0.000 0.296 443 N C -0.781 174.717 175.510 -0.021 0.000 1.254 443 N CA 0.058 53.086 53.050 -0.037 0.000 1.190 443 N CB -0.077 38.388 38.487 -0.037 0.000 1.460 443 N HN 0.577 nan 8.380 nan 0.000 0.538 444 E N -0.872 119.316 120.200 -0.019 0.000 2.404 444 E HA 0.253 4.628 4.350 0.042 0.000 0.261 444 E C 1.142 177.741 176.600 -0.002 0.000 1.074 444 E CA 0.269 56.664 56.400 -0.009 0.000 0.917 444 E CB 0.554 30.247 29.700 -0.011 0.000 0.965 444 E HN 0.472 nan 8.360 nan 0.000 0.433 445 G N 1.416 110.220 108.800 0.007 0.000 2.253 445 G HA2 -0.295 3.690 3.960 0.042 0.000 0.251 445 G HA3 -0.295 3.690 3.960 0.042 0.000 0.251 445 G C -0.008 174.902 174.900 0.017 0.000 0.998 445 G CA 0.165 45.271 45.100 0.011 0.000 0.621 445 G HN 0.399 nan 8.290 nan 0.000 0.524 446 L N 3.061 124.294 121.223 0.018 0.000 2.369 446 L HA 0.667 5.032 4.340 0.042 0.000 0.279 446 L C 0.780 177.683 176.870 0.055 0.000 1.108 446 L CA 0.850 55.706 54.840 0.025 0.000 0.852 446 L CB 0.528 42.597 42.059 0.016 0.000 1.169 446 L HN 0.671 nan 8.230 nan 0.000 0.452 447 T N 0.835 115.432 114.554 0.071 0.000 2.865 447 T HA 0.159 4.534 4.350 0.042 0.000 0.294 447 T C 0.633 175.436 174.700 0.171 0.000 1.119 447 T CA -0.667 61.511 62.100 0.130 0.000 1.007 447 T CB 0.456 69.397 68.868 0.121 0.000 1.225 447 T HN 0.677 nan 8.240 nan 0.000 0.515 448 W N 1.371 122.723 121.300 0.087 0.000 2.336 448 W HA -0.150 4.530 4.660 0.032 0.000 0.277 448 W C 0.571 177.162 176.519 0.120 0.000 1.211 448 W CA 1.458 58.875 57.345 0.120 0.000 1.187 448 W CB -0.300 29.220 29.460 0.100 0.000 1.132 448 W HN 0.671 nan 8.180 nan 0.000 0.562 449 N N -0.220 118.562 118.700 0.138 0.000 2.299 449 N HA -0.071 4.694 4.740 0.042 0.000 0.187 449 N C 0.983 176.487 175.510 -0.011 0.000 1.099 449 N CA 1.137 54.226 53.050 0.064 0.000 0.867 449 N CB 0.142 38.702 38.487 0.122 0.000 0.974 449 N HN 0.055 nan 8.380 nan 0.000 0.477 450 S N -0.302 115.385 115.700 -0.022 0.000 2.581 450 S HA 0.324 4.819 4.470 0.042 0.000 0.245 450 S C 1.139 175.689 174.600 -0.084 0.000 1.115 450 S CA -0.476 57.695 58.200 -0.049 0.000 1.093 450 S CB -0.345 62.845 63.200 -0.016 0.000 0.853 450 S HN 0.083 nan 8.310 nan 0.000 0.479 451 L N 0.398 121.539 121.223 -0.137 0.000 2.375 451 L HA 0.238 4.603 4.340 0.042 0.000 0.215 451 L C 1.426 178.060 176.870 -0.393 0.000 1.108 451 L CA 0.273 55.039 54.840 -0.124 0.000 0.830 451 L CB -0.067 41.949 42.059 -0.072 0.000 0.959 451 L HN 0.287 nan 8.230 nan 0.000 0.457 452 K N 1.520 121.545 120.400 -0.625 0.000 2.466 452 K HA -0.118 4.227 4.320 0.042 0.000 0.278 452 K C -0.227 176.065 176.600 -0.513 0.000 1.048 452 K CA 0.740 56.453 56.287 -0.958 0.000 1.088 452 K CB 0.326 32.463 32.500 -0.605 0.000 0.884 452 K HN 0.146 nan 8.250 nan 0.000 0.478 453 D N 1.237 121.340 120.400 -0.494 0.000 3.090 453 D HA -0.156 4.509 4.640 0.042 0.000 0.215 453 D C -0.098 176.180 176.300 -0.037 0.000 1.140 453 D CA 1.122 55.011 54.000 -0.186 0.000 0.937 453 D CB -0.326 40.386 40.800 -0.147 0.000 1.108 453 D HN 0.462 nan 8.370 nan 0.000 0.420 454 K N 0.311 120.741 120.400 0.050 0.000 2.362 454 K HA 0.463 4.808 4.320 0.042 0.000 0.245 454 K C 0.772 177.505 176.600 0.221 0.000 1.040 454 K CA -0.295 56.073 56.287 0.134 0.000 0.961 454 K CB 0.762 33.349 32.500 0.145 0.000 1.252 454 K HN -0.016 nan 8.250 nan 0.000 0.503 455 K N 0.938 121.377 120.400 0.065 0.000 2.206 455 K HA 0.272 4.617 4.320 0.042 0.000 0.264 455 K C -0.403 176.067 176.600 -0.216 0.000 0.967 455 K CA -0.432 55.838 56.287 -0.028 0.000 0.844 455 K CB 1.520 33.997 32.500 -0.038 0.000 1.099 455 K HN 0.648 nan 8.250 nan 0.000 0.441 456 S N 0.496 115.980 115.700 -0.361 0.000 2.568 456 S HA 0.575 5.070 4.470 0.042 0.000 0.302 456 S C -0.506 173.976 174.600 -0.196 0.000 1.082 456 S CA -0.851 57.043 58.200 -0.511 0.000 1.009 456 S CB 1.135 63.687 63.200 -1.080 0.000 1.069 456 S HN 0.600 nan 8.310 nan 0.000 0.500 457 c N 2.998 121.435 118.600 -0.273 0.000 2.346 457 c HA 0.626 5.221 4.570 0.042 0.000 0.326 457 c C -0.282 173.764 174.090 -0.073 0.000 1.224 457 c CA -0.604 55.667 56.329 -0.098 0.000 1.408 457 c CB -0.581 41.817 42.510 -0.187 0.000 2.089 457 c HN 0.911 nan 8.230 nan 0.000 0.456 458 H N 1.124 120.288 119.070 0.157 0.000 2.569 458 H HA 0.254 4.838 4.556 0.047 0.000 0.357 458 H C 0.996 176.406 175.328 0.137 0.000 1.153 458 H CA -0.141 56.054 56.048 0.246 0.000 1.193 458 H CB 1.976 31.957 29.762 0.366 0.000 1.602 458 H HN 0.688 nan 8.280 nan 0.000 0.523 459 T N 0.153 114.819 114.554 0.188 0.000 2.759 459 T HA 0.090 4.465 4.350 0.042 0.000 0.269 459 T C 0.834 175.475 174.700 -0.097 0.000 1.042 459 T CA 0.795 62.865 62.100 -0.051 0.000 1.140 459 T CB 0.110 68.845 68.868 -0.221 0.000 0.864 459 T HN 0.798 nan 8.240 nan 0.000 0.455 460 A N -0.721 122.135 122.820 0.059 0.000 2.597 460 A HA 0.490 4.835 4.320 0.042 0.000 0.302 460 A C -0.617 176.959 177.584 -0.014 0.000 0.942 460 A CA -0.719 51.356 52.037 0.065 0.000 0.665 460 A CB 0.175 19.252 19.000 0.127 0.000 1.293 460 A HN 0.363 nan 8.150 nan 0.000 0.415 461 V N 2.132 121.910 119.914 -0.227 0.000 2.901 461 V HA 0.280 4.425 4.120 0.042 0.000 0.307 461 V C 1.106 176.973 176.094 -0.379 0.000 1.084 461 V CA 1.955 63.844 62.300 -0.685 0.000 1.184 461 V CB 0.596 31.927 31.823 -0.819 0.000 0.941 461 V HN 1.183 nan 8.190 nan 0.000 0.493 462 D N 0.776 120.920 120.400 -0.427 0.000 2.946 462 D HA -0.156 4.509 4.640 0.042 0.000 0.202 462 D C 0.542 176.718 176.300 -0.208 0.000 1.068 462 D CA 1.278 55.180 54.000 -0.162 0.000 1.011 462 D CB -0.538 40.199 40.800 -0.105 0.000 1.105 462 D HN 0.708 nan 8.370 nan 0.000 0.425 463 R N -0.180 120.238 120.500 -0.137 0.000 2.549 463 R HA 0.523 4.888 4.340 0.042 0.000 0.267 463 R C 1.597 177.952 176.300 0.092 0.000 1.045 463 R CA -0.165 55.848 56.100 -0.145 0.000 1.115 463 R CB 0.623 30.830 30.300 -0.155 0.000 1.121 463 R HN -0.091 nan 8.270 nan 0.000 0.543 464 T N 1.148 115.788 114.554 0.144 0.000 2.520 464 T HA -0.216 4.159 4.350 0.042 0.000 0.258 464 T C 1.809 176.583 174.700 0.122 0.000 1.125 464 T CA 1.856 64.045 62.100 0.149 0.000 1.206 464 T CB -0.346 68.567 68.868 0.075 0.000 0.864 464 T HN 0.738 nan 8.240 nan 0.000 0.400 465 A N 0.942 123.891 122.820 0.215 0.000 2.015 465 A HA 0.203 4.548 4.320 0.042 0.000 0.219 465 A C 2.487 180.218 177.584 0.245 0.000 1.163 465 A CA 1.696 53.878 52.037 0.242 0.000 0.646 465 A CB -1.091 18.160 19.000 0.419 0.000 0.806 465 A HN 0.558 nan 8.150 nan 0.000 0.448 466 G N -2.760 106.180 108.800 0.234 0.000 2.494 466 G HA2 -0.001 3.984 3.960 0.042 0.000 0.216 466 G HA3 -0.001 3.984 3.960 0.042 0.000 0.216 466 G C 1.248 176.376 174.900 0.380 0.000 1.140 466 G CA 0.900 46.170 45.100 0.282 0.000 0.801 466 G HN 0.611 nan 8.290 nan 0.000 0.536 467 W N -0.226 121.100 121.300 0.044 0.000 5.029 467 W HA 0.083 4.770 4.660 0.046 0.000 0.184 467 W C 1.523 177.985 176.519 -0.096 0.000 1.092 467 W CA 0.184 57.516 57.345 -0.022 0.000 2.098 467 W CB -0.301 29.115 29.460 -0.073 0.000 0.777 467 W HN 0.055 nan 8.180 nan 0.000 1.010 468 N N 1.772 120.550 118.700 0.130 0.000 2.036 468 N HA -0.213 4.552 4.740 0.042 0.000 0.195 468 N C 1.582 177.055 175.510 -0.060 0.000 1.037 468 N CA 2.511 55.587 53.050 0.043 0.000 0.855 468 N CB -0.842 37.771 38.487 0.209 0.000 1.033 468 N HN 0.083 nan 8.380 nan 0.000 0.423 469 I N 1.581 122.129 120.570 -0.038 0.000 2.110 469 I HA -0.149 4.046 4.170 0.042 0.000 0.236 469 I C -0.612 175.421 176.117 -0.140 0.000 1.068 469 I CA 1.357 62.613 61.300 -0.073 0.000 1.333 469 I CB -2.430 35.530 38.000 -0.066 0.000 1.054 469 I HN 0.110 nan 8.210 nan 0.000 0.402 470 P HA -0.217 nan 4.420 nan 0.000 0.213 470 P C 1.965 179.068 177.300 -0.328 0.000 1.170 470 P CA 1.892 64.797 63.100 -0.325 0.000 0.902 470 P CB -0.116 30.970 31.700 -1.025 0.000 0.789 471 M N -0.294 118.979 119.600 -0.546 0.000 2.229 471 M HA 0.002 4.507 4.480 0.042 0.000 0.264 471 M C 2.294 178.362 176.300 -0.387 0.000 1.063 471 M CA 1.913 56.843 55.300 -0.616 0.000 1.114 471 M CB -1.526 30.381 32.600 -1.154 0.000 1.387 471 M HN -0.041 nan 8.290 nan 0.000 0.420 472 G N -0.426 108.201 108.800 -0.287 0.000 2.418 472 G HA2 -0.170 3.815 3.960 0.042 0.000 0.217 472 G HA3 -0.170 3.815 3.960 0.042 0.000 0.217 472 G C 1.484 176.320 174.900 -0.105 0.000 1.158 472 G CA 0.768 45.774 45.100 -0.157 0.000 0.771 472 G HN 0.430 nan 8.290 nan 0.000 0.545 473 L N 0.076 121.251 121.223 -0.079 0.000 2.046 473 L HA -0.009 4.356 4.340 0.042 0.000 0.208 473 L C 2.839 179.713 176.870 0.008 0.000 1.077 473 L CA 0.715 55.555 54.840 0.000 0.000 0.747 473 L CB -0.347 41.755 42.059 0.071 0.000 0.896 473 L HN 0.196 nan 8.230 nan 0.000 0.432 474 I N -1.083 119.425 120.570 -0.103 0.000 2.252 474 I HA -0.232 3.963 4.170 0.042 0.000 0.245 474 I C 2.456 178.411 176.117 -0.271 0.000 1.102 474 I CA 0.858 61.966 61.300 -0.319 0.000 1.385 474 I CB -0.287 37.290 38.000 -0.704 0.000 1.064 474 I HN 0.005 nan 8.210 nan 0.000 0.414 475 V N 1.187 120.991 119.914 -0.184 0.000 2.261 475 V HA -0.293 3.852 4.120 0.042 0.000 0.246 475 V C 2.211 178.271 176.094 -0.057 0.000 1.047 475 V CA 2.031 64.280 62.300 -0.085 0.000 1.015 475 V CB -0.881 30.933 31.823 -0.014 0.000 0.642 475 V HN 0.423 nan 8.190 nan 0.000 0.446 476 N N 0.462 119.135 118.700 -0.046 0.000 2.005 476 N HA -0.245 4.520 4.740 0.042 0.000 0.199 476 N C 1.903 177.406 175.510 -0.011 0.000 1.054 476 N CA 2.041 55.078 53.050 -0.021 0.000 0.864 476 N CB -0.637 37.840 38.487 -0.016 0.000 1.063 476 N HN 0.599 nan 8.380 nan 0.000 0.428 477 Q N -0.758 119.042 119.800 -0.001 0.000 2.197 477 Q HA -0.088 4.277 4.340 0.042 0.000 0.207 477 Q C 1.462 177.467 176.000 0.008 0.000 0.984 477 Q CA 1.563 57.382 55.803 0.026 0.000 0.869 477 Q CB -0.284 28.504 28.738 0.084 0.000 0.906 477 Q HN 0.371 nan 8.270 nan 0.000 0.426 478 T N -0.871 113.664 114.554 -0.032 0.000 3.081 478 T HA 0.117 4.492 4.350 0.042 0.000 0.255 478 T C 1.042 175.740 174.700 -0.003 0.000 1.113 478 T CA 0.641 62.731 62.100 -0.017 0.000 1.082 478 T CB 0.072 68.907 68.868 -0.056 0.000 0.939 478 T HN 0.616 nan 8.240 nan 0.000 0.506 479 G N 1.780 110.576 108.800 -0.007 0.000 2.283 479 G HA2 -0.216 3.769 3.960 0.042 0.000 0.280 479 G HA3 -0.216 3.769 3.960 0.042 0.000 0.280 479 G C 0.169 175.069 174.900 0.000 0.000 1.029 479 G CA 0.626 45.726 45.100 -0.000 0.000 0.840 479 G HN 0.791 nan 8.290 nan 0.000 0.505 480 S N -2.598 113.100 115.700 -0.004 0.000 2.570 480 S HA 0.507 5.002 4.470 0.042 0.000 0.270 480 S C 0.740 175.342 174.600 0.003 0.000 1.149 480 S CA 0.150 58.349 58.200 -0.002 0.000 0.837 480 S CB 1.099 64.299 63.200 -0.000 0.000 1.124 480 S HN 0.640 nan 8.310 nan 0.000 0.465 481 c N 2.692 121.287 118.600 -0.008 0.000 2.791 481 c HA 0.481 5.076 4.570 0.042 0.000 0.270 481 c C 2.013 176.017 174.090 -0.143 0.000 1.257 481 c CA 0.390 56.711 56.329 -0.012 0.000 1.699 481 c CB -1.391 41.103 42.510 -0.027 0.000 1.904 481 c HN 0.863 nan 8.230 nan 0.000 0.603 482 A N 1.080 123.837 122.820 -0.104 0.000 2.233 482 A HA 0.123 4.468 4.320 0.042 0.000 0.230 482 A C 1.300 178.832 177.584 -0.087 0.000 1.347 482 A CA -0.069 51.884 52.037 -0.141 0.000 1.087 482 A CB -1.289 17.681 19.000 -0.051 0.000 0.871 482 A HN 0.775 nan 8.150 nan 0.000 0.519 483 F N 0.278 120.233 119.950 0.009 0.000 2.380 483 F HA -0.245 4.308 4.527 0.043 0.000 0.299 483 F C 1.504 177.363 175.800 0.098 0.000 1.064 483 F CA 0.976 58.968 58.000 -0.014 0.000 1.432 483 F CB -0.416 38.523 39.000 -0.102 0.000 1.089 483 F HN 0.455 nan 8.300 nan 0.000 0.562 484 D N 0.665 121.127 120.400 0.102 0.000 2.349 484 D HA -0.105 4.560 4.640 0.042 0.000 0.224 484 D C 0.743 177.146 176.300 0.171 0.000 1.029 484 D CA 0.492 54.620 54.000 0.213 0.000 0.879 484 D CB -0.451 40.377 40.800 0.047 0.000 0.906 484 D HN 0.634 nan 8.370 nan 0.000 0.528 485 E N -1.124 119.159 120.200 0.139 0.000 2.693 485 E HA 0.117 4.492 4.350 0.042 0.000 0.214 485 E C 0.282 176.952 176.600 0.117 0.000 0.990 485 E CA -0.409 56.055 56.400 0.106 0.000 1.047 485 E CB 0.190 29.918 29.700 0.048 0.000 1.039 485 E HN 0.095 nan 8.360 nan 0.000 0.475 486 F N 0.442 120.373 119.950 -0.032 0.000 2.220 486 F HA 0.191 4.739 4.527 0.036 0.000 0.290 486 F C 0.361 176.005 175.800 -0.260 0.000 1.080 486 F CA 0.507 58.382 58.000 -0.209 0.000 1.318 486 F CB 0.423 39.198 39.000 -0.375 0.000 1.063 486 F HN -0.185 nan 8.300 nan 0.000 0.498 487 F N 0.432 120.471 119.950 0.150 0.000 2.399 487 F HA 0.229 4.777 4.527 0.035 0.000 0.328 487 F C 1.786 177.605 175.800 0.033 0.000 1.084 487 F CA -0.170 57.860 58.000 0.050 0.000 1.053 487 F CB 1.074 40.195 39.000 0.202 0.000 1.209 487 F HN -0.085 nan 8.300 nan 0.000 0.502 488 S N 0.741 116.563 115.700 0.203 0.000 2.368 488 S HA -0.002 4.493 4.470 0.042 0.000 0.224 488 S C 0.109 174.791 174.600 0.137 0.000 1.029 488 S CA 0.600 58.868 58.200 0.113 0.000 0.988 488 S CB -0.271 62.966 63.200 0.062 0.000 0.838 488 S HN 0.712 nan 8.310 nan 0.000 0.462 489 Q N -0.533 119.361 119.800 0.158 0.000 2.435 489 Q HA 0.709 5.074 4.340 0.042 0.000 0.282 489 Q C -1.605 174.468 176.000 0.121 0.000 1.020 489 Q CA -0.714 55.167 55.803 0.130 0.000 0.820 489 Q CB 2.409 31.194 28.738 0.078 0.000 1.436 489 Q HN 0.319 nan 8.270 nan 0.000 0.395 490 S N -0.184 115.591 115.700 0.126 0.000 2.752 490 S HA 0.620 5.115 4.470 0.042 0.000 0.284 490 S C -1.526 173.152 174.600 0.130 0.000 1.189 490 S CA -0.728 57.544 58.200 0.120 0.000 0.835 490 S CB 1.672 64.992 63.200 0.199 0.000 1.192 490 S HN 0.752 nan 8.310 nan 0.000 0.506 491 c N 1.974 120.675 118.600 0.168 0.000 2.949 491 c HA 0.788 5.383 4.570 0.042 0.000 0.306 491 c C -0.360 173.868 174.090 0.229 0.000 1.045 491 c CA -0.144 56.290 56.329 0.175 0.000 1.414 491 c CB -1.220 41.388 42.510 0.162 0.000 1.854 491 c HN 0.949 nan 8.230 nan 0.000 0.487 492 A N 6.842 129.765 122.820 0.172 0.000 2.644 492 A HA 0.680 5.025 4.320 0.042 0.000 0.343 492 A C -2.722 174.893 177.584 0.052 0.000 1.324 492 A CA -1.204 50.906 52.037 0.121 0.000 0.846 492 A CB 0.134 19.148 19.000 0.024 0.000 1.128 492 A HN 0.667 nan 8.150 nan 0.000 0.484 493 P HA 0.229 nan 4.420 nan 0.000 0.262 493 P C 1.208 178.536 177.300 0.046 0.000 1.182 493 P CA 2.114 65.296 63.100 0.136 0.000 0.761 493 P CB 0.796 32.682 31.700 0.310 0.000 0.795 494 G N 1.707 110.516 108.800 0.014 0.000 2.278 494 G HA2 -0.103 3.882 3.960 0.042 0.000 0.210 494 G HA3 -0.103 3.882 3.960 0.042 0.000 0.210 494 G C 0.429 175.282 174.900 -0.078 0.000 1.000 494 G CA -0.002 45.077 45.100 -0.035 0.000 0.635 494 G HN 0.816 nan 8.290 nan 0.000 0.495 495 A N 0.320 123.084 122.820 -0.093 0.000 2.296 495 A HA 0.559 4.904 4.320 0.042 0.000 0.264 495 A C 0.363 177.945 177.584 -0.002 0.000 1.097 495 A CA 0.694 52.695 52.037 -0.060 0.000 0.811 495 A CB 0.176 19.156 19.000 -0.034 0.000 1.072 495 A HN 0.724 nan 8.150 nan 0.000 0.495 496 D N 0.205 120.616 120.400 0.019 0.000 2.487 496 D HA 0.154 4.819 4.640 0.042 0.000 0.243 496 D C -1.695 174.624 176.300 0.033 0.000 1.154 496 D CA -1.230 52.785 54.000 0.025 0.000 0.876 496 D CB 0.739 41.557 40.800 0.030 0.000 1.161 496 D HN 0.071 nan 8.370 nan 0.000 0.478 497 P HA -0.168 nan 4.420 nan 0.000 0.216 497 P C 0.477 177.798 177.300 0.036 0.000 1.150 497 P CA 1.697 64.816 63.100 0.031 0.000 0.843 497 P CB 0.163 31.876 31.700 0.022 0.000 0.787 498 K N -0.587 119.832 120.400 0.032 0.000 2.486 498 K HA 0.048 4.393 4.320 0.042 0.000 0.194 498 K C 1.037 177.662 176.600 0.042 0.000 1.033 498 K CA 0.235 56.542 56.287 0.033 0.000 1.004 498 K CB -0.313 32.203 32.500 0.026 0.000 0.798 498 K HN 0.248 nan 8.250 nan 0.000 0.495 499 S N 0.778 116.508 115.700 0.051 0.000 2.645 499 S HA 0.138 4.633 4.470 0.042 0.000 0.266 499 S C 1.166 175.814 174.600 0.080 0.000 1.258 499 S CA -0.920 57.319 58.200 0.065 0.000 0.990 499 S CB 1.203 64.449 63.200 0.077 0.000 0.967 499 S HN 0.297 nan 8.310 nan 0.000 0.556 500 R N 0.293 120.849 120.500 0.093 0.000 2.235 500 R HA 0.082 4.447 4.340 0.042 0.000 0.213 500 R C 1.422 177.804 176.300 0.136 0.000 1.059 500 R CA 0.755 56.919 56.100 0.106 0.000 0.997 500 R CB -0.927 29.439 30.300 0.110 0.000 0.884 500 R HN 0.673 nan 8.270 nan 0.000 0.462 501 L N 0.136 121.451 121.223 0.153 0.000 2.465 501 L HA -0.040 4.325 4.340 0.042 0.000 0.224 501 L C 1.397 178.347 176.870 0.133 0.000 1.145 501 L CA 0.440 55.387 54.840 0.177 0.000 0.834 501 L CB 0.029 42.212 42.059 0.206 0.000 0.944 501 L HN 0.316 nan 8.230 nan 0.000 0.451 502 c N -1.709 116.955 118.600 0.108 0.000 3.230 502 c HA 0.280 4.875 4.570 0.042 0.000 0.300 502 c C 2.734 176.882 174.090 0.097 0.000 1.292 502 c CA -0.084 56.303 56.329 0.097 0.000 1.707 502 c CB -0.073 42.481 42.510 0.073 0.000 2.181 502 c HN 0.561 nan 8.230 nan 0.000 0.655 503 A N 0.798 123.673 122.820 0.092 0.000 2.009 503 A HA -0.201 4.144 4.320 0.042 0.000 0.222 503 A C 1.517 179.151 177.584 0.084 0.000 1.175 503 A CA 1.956 54.041 52.037 0.080 0.000 0.651 503 A CB -0.326 18.720 19.000 0.076 0.000 0.815 503 A HN 0.483 nan 8.150 nan 0.000 0.459 504 L N -1.088 120.192 121.223 0.095 0.000 2.667 504 L HA 0.200 4.565 4.340 0.042 0.000 0.232 504 L C 0.448 177.441 176.870 0.206 0.000 1.138 504 L CA -0.146 54.753 54.840 0.099 0.000 0.921 504 L CB -0.426 41.647 42.059 0.024 0.000 1.180 504 L HN 0.342 nan 8.230 nan 0.000 0.487 505 c N -0.582 118.143 118.600 0.207 0.000 2.534 505 c HA 0.514 5.109 4.570 0.042 0.000 0.385 505 c C 1.892 176.075 174.090 0.154 0.000 1.264 505 c CA 0.004 56.492 56.329 0.264 0.000 2.342 505 c CB 0.954 43.567 42.510 0.171 0.000 2.564 505 c HN 0.572 nan 8.230 nan 0.000 0.603 506 A N 1.592 124.424 122.820 0.019 0.000 2.035 506 A HA 0.580 4.925 4.320 0.042 0.000 0.208 506 A C 1.161 178.702 177.584 -0.072 0.000 1.206 506 A CA 1.075 53.070 52.037 -0.070 0.000 0.773 506 A CB -0.774 18.078 19.000 -0.247 0.000 0.878 506 A HN 2.097 nan 8.150 nan 0.000 0.469 507 G N 0.398 109.150 108.800 -0.080 0.000 2.627 507 G HA2 -0.011 3.974 3.960 0.042 0.000 0.214 507 G HA3 -0.011 3.974 3.960 0.042 0.000 0.214 507 G C -0.410 174.442 174.900 -0.080 0.000 1.331 507 G CA 0.047 45.113 45.100 -0.056 0.000 0.891 507 G HN 0.921 nan 8.290 nan 0.000 0.539 508 D N -0.779 119.588 120.400 -0.055 0.000 2.469 508 D HA 0.343 5.008 4.640 0.042 0.000 0.278 508 D C 1.061 177.333 176.300 -0.046 0.000 1.231 508 D CA 0.232 54.201 54.000 -0.051 0.000 1.075 508 D CB -0.032 40.747 40.800 -0.035 0.000 1.121 508 D HN 0.257 nan 8.370 nan 0.000 0.571 509 D N -0.966 119.416 120.400 -0.031 0.000 2.228 509 D HA -0.153 4.512 4.640 0.042 0.000 0.203 509 D C 1.593 177.883 176.300 -0.016 0.000 0.988 509 D CA 1.226 55.214 54.000 -0.021 0.000 0.864 509 D CB 0.098 40.893 40.800 -0.008 0.000 0.928 509 D HN 0.470 nan 8.370 nan 0.000 0.469 510 Q N -1.258 118.533 119.800 -0.016 0.000 2.356 510 Q HA 0.242 4.607 4.340 0.042 0.000 0.205 510 Q C 1.114 177.106 176.000 -0.013 0.000 0.901 510 Q CA 0.453 56.250 55.803 -0.011 0.000 0.938 510 Q CB 1.176 29.909 28.738 -0.009 0.000 1.081 510 Q HN 0.253 nan 8.270 nan 0.000 0.517 511 G N 0.874 109.661 108.800 -0.020 0.000 2.141 511 G HA2 -0.234 3.751 3.960 0.042 0.000 0.231 511 G HA3 -0.234 3.751 3.960 0.042 0.000 0.231 511 G C 0.001 174.892 174.900 -0.015 0.000 0.984 511 G CA -0.185 44.904 45.100 -0.018 0.000 0.660 511 G HN 0.185 nan 8.290 nan 0.000 0.525 512 L N -0.321 120.891 121.223 -0.017 0.000 2.431 512 L HA 0.604 4.969 4.340 0.042 0.000 0.260 512 L C 0.929 177.787 176.870 -0.020 0.000 1.098 512 L CA -0.284 54.547 54.840 -0.015 0.000 0.800 512 L CB 0.526 42.577 42.059 -0.015 0.000 1.210 512 L HN 0.058 nan 8.230 nan 0.000 0.465 513 D N 0.130 120.519 120.400 -0.018 0.000 2.870 513 D HA -0.178 4.487 4.640 0.042 0.000 0.228 513 D C 0.088 176.378 176.300 -0.017 0.000 1.147 513 D CA 0.894 54.880 54.000 -0.023 0.000 0.757 513 D CB -0.837 39.942 40.800 -0.036 0.000 1.091 513 D HN 0.446 nan 8.370 nan 0.000 0.429 514 K N -0.329 120.068 120.400 -0.005 0.000 2.453 514 K HA 0.158 4.503 4.320 0.042 0.000 0.280 514 K C 0.972 177.585 176.600 0.022 0.000 1.045 514 K CA 0.670 56.962 56.287 0.009 0.000 1.059 514 K CB 0.157 32.667 32.500 0.017 0.000 0.901 514 K HN 0.434 nan 8.250 nan 0.000 0.475 515 c N 2.431 121.055 118.600 0.040 0.000 4.784 515 c HA -0.192 4.403 4.570 0.042 0.000 0.261 515 c C 0.571 174.688 174.090 0.044 0.000 1.492 515 c CA 0.376 56.742 56.329 0.061 0.000 1.622 515 c CB -2.597 39.947 42.510 0.056 0.000 1.855 515 c HN 0.747 nan 8.230 nan 0.000 0.662 516 V N 0.025 119.942 119.914 0.006 0.000 2.673 516 V HA 0.366 4.511 4.120 0.042 0.000 0.303 516 V C -0.976 175.083 176.094 -0.058 0.000 1.046 516 V CA -0.108 62.172 62.300 -0.034 0.000 1.126 516 V CB 0.579 32.359 31.823 -0.071 0.000 0.934 516 V HN 0.454 nan 8.190 nan 0.000 0.487 517 P HA 0.237 nan 4.420 nan 0.000 0.220 517 P C -0.925 175.974 177.300 -0.667 0.000 1.806 517 P CA 0.110 63.173 63.100 -0.060 0.000 0.976 517 P CB -0.607 31.172 31.700 0.132 0.000 1.952 518 N N -1.817 116.190 118.700 -1.156 0.000 2.823 518 N HA 0.085 4.850 4.740 0.042 0.000 0.251 518 N C 0.694 175.633 175.510 -0.951 0.000 1.392 518 N CA -0.709 51.600 53.050 -1.234 0.000 0.864 518 N CB 0.188 38.392 38.487 -0.471 0.000 1.481 518 N HN -0.206 nan 8.380 nan 0.000 0.508 519 S N -0.220 115.227 115.700 -0.422 0.000 2.484 519 S HA -0.253 4.242 4.470 0.042 0.000 0.250 519 S C 1.039 175.632 174.600 -0.013 0.000 0.995 519 S CA 1.004 59.209 58.200 0.008 0.000 0.967 519 S CB -0.531 62.729 63.200 0.100 0.000 0.752 519 S HN 0.603 nan 8.310 nan 0.000 0.517 520 K N 0.626 120.970 120.400 -0.095 0.000 2.211 520 K HA 0.003 4.348 4.320 0.042 0.000 0.203 520 K C 0.787 177.358 176.600 -0.048 0.000 1.050 520 K CA 0.963 57.215 56.287 -0.058 0.000 0.945 520 K CB -0.099 32.358 32.500 -0.072 0.000 0.732 520 K HN 0.525 nan 8.250 nan 0.000 0.451 521 E N 1.895 122.073 120.200 -0.036 0.000 2.290 521 E HA -0.031 4.344 4.350 0.042 0.000 0.277 521 E C 0.561 177.147 176.600 -0.022 0.000 1.035 521 E CA 0.230 56.625 56.400 -0.008 0.000 0.873 521 E CB 1.242 30.988 29.700 0.076 0.000 1.029 521 E HN -0.067 nan 8.360 nan 0.000 0.419 522 K N 3.420 123.703 120.400 -0.195 0.000 2.160 522 K HA -0.180 4.165 4.320 0.042 0.000 0.206 522 K C 0.039 176.423 176.600 -0.359 0.000 1.047 522 K CA 1.321 57.379 56.287 -0.381 0.000 0.930 522 K CB -0.034 32.045 32.500 -0.702 0.000 0.720 522 K HN 0.589 nan 8.250 nan 0.000 0.450 523 Y N -0.892 119.423 120.300 0.024 0.000 2.720 523 Y HA 0.157 4.734 4.550 0.045 0.000 0.277 523 Y C -0.458 175.488 175.900 0.076 0.000 1.144 523 Y CA -1.276 56.828 58.100 0.008 0.000 1.221 523 Y CB -0.556 37.899 38.460 -0.008 0.000 1.163 523 Y HN 0.009 nan 8.280 nan 0.000 0.537 524 Y N 1.036 121.403 120.300 0.112 0.000 2.304 524 Y HA 0.543 5.120 4.550 0.045 0.000 0.327 524 Y C 1.021 176.980 175.900 0.098 0.000 1.209 524 Y CA 0.420 58.577 58.100 0.095 0.000 1.299 524 Y CB 0.487 38.982 38.460 0.058 0.000 1.249 524 Y HN 0.444 nan 8.280 nan 0.000 0.519 525 G N 3.601 111.800 108.800 -1.000 0.000 2.752 525 G HA2 -0.368 3.617 3.960 0.042 0.000 0.234 525 G HA3 -0.368 3.617 3.960 0.042 0.000 0.234 525 G C -0.049 174.712 174.900 -0.232 0.000 1.367 525 G CA 0.279 44.941 45.100 -0.730 0.000 0.879 525 G HN 0.796 nan 8.290 nan 0.000 0.563 526 Y N 0.346 120.616 120.300 -0.050 0.000 2.030 526 Y HA -0.146 4.428 4.550 0.040 0.000 0.274 526 Y C 3.509 179.459 175.900 0.085 0.000 1.153 526 Y CA 2.736 60.849 58.100 0.023 0.000 1.115 526 Y CB -1.263 37.197 38.460 -0.001 0.000 0.969 526 Y HN 0.615 nan 8.280 nan 0.000 0.488 527 T N -0.483 114.250 114.554 0.298 0.000 2.684 527 T HA -0.195 4.180 4.350 0.042 0.000 0.267 527 T C 2.258 177.083 174.700 0.209 0.000 1.036 527 T CA 1.553 63.839 62.100 0.310 0.000 1.148 527 T CB -1.126 67.941 68.868 0.331 0.000 0.863 527 T HN 0.597 nan 8.240 nan 0.000 0.436 528 G N 1.176 110.064 108.800 0.146 0.000 2.446 528 G HA2 -0.101 3.884 3.960 0.042 0.000 0.217 528 G HA3 -0.101 3.884 3.960 0.042 0.000 0.217 528 G C 1.839 176.820 174.900 0.136 0.000 1.168 528 G CA 1.014 46.190 45.100 0.126 0.000 0.771 528 G HN 0.602 nan 8.290 nan 0.000 0.551 529 A N 0.161 123.048 122.820 0.112 0.000 1.898 529 A HA 0.098 4.443 4.320 0.042 0.000 0.216 529 A C 2.191 179.794 177.584 0.031 0.000 1.181 529 A CA 1.558 53.631 52.037 0.061 0.000 0.620 529 A CB -0.552 18.506 19.000 0.095 0.000 0.819 529 A HN 0.350 nan 8.150 nan 0.000 0.442 530 F N 0.676 120.604 119.950 -0.036 0.000 2.134 530 F HA -0.152 4.395 4.527 0.032 0.000 0.299 530 F C 2.363 178.090 175.800 -0.121 0.000 1.097 530 F CA 1.890 59.857 58.000 -0.054 0.000 1.264 530 F CB -0.344 38.674 39.000 0.030 0.000 1.001 530 F HN 0.245 nan 8.300 nan 0.000 0.479 531 R N -0.317 120.026 120.500 -0.261 0.000 2.091 531 R HA -0.258 4.107 4.340 0.042 0.000 0.238 531 R C 2.579 178.624 176.300 -0.425 0.000 1.136 531 R CA 1.851 57.553 56.100 -0.662 0.000 0.959 531 R CB -1.314 28.355 30.300 -1.051 0.000 0.856 531 R HN 0.534 nan 8.270 nan 0.000 0.437 532 c N 0.481 118.812 118.600 -0.449 0.000 2.403 532 c HA -0.095 4.500 4.570 0.042 0.000 0.282 532 c C 2.419 176.224 174.090 -0.474 0.000 1.297 532 c CA 0.914 56.773 56.329 -0.784 0.000 1.785 532 c CB -1.047 40.991 42.510 -0.788 0.000 1.963 532 c HN 0.673 nan 8.230 nan 0.000 0.507 533 L N 1.491 122.488 121.223 -0.377 0.000 2.145 533 L HA 0.331 4.696 4.340 0.042 0.000 0.201 533 L C 2.682 179.415 176.870 -0.229 0.000 1.075 533 L CA 2.113 56.777 54.840 -0.293 0.000 0.773 533 L CB -1.078 40.801 42.059 -0.299 0.000 0.936 533 L HN 0.243 nan 8.230 nan 0.000 0.451 534 A N -0.286 122.350 122.820 -0.306 0.000 1.927 534 A HA -0.264 4.081 4.320 0.042 0.000 0.220 534 A C 2.028 179.605 177.584 -0.013 0.000 1.185 534 A CA 2.161 54.146 52.037 -0.087 0.000 0.639 534 A CB -0.761 18.246 19.000 0.011 0.000 0.820 534 A HN 0.656 nan 8.150 nan 0.000 0.451 535 E N -0.708 119.453 120.200 -0.066 0.000 2.494 535 E HA 0.005 4.380 4.350 0.042 0.000 0.193 535 E C -0.444 176.124 176.600 -0.054 0.000 1.074 535 E CA 0.280 56.667 56.400 -0.021 0.000 0.867 535 E CB -0.048 29.649 29.700 -0.005 0.000 0.924 535 E HN 0.485 nan 8.360 nan 0.000 0.502 536 D N -0.359 119.987 120.400 -0.091 0.000 3.012 536 D HA -0.168 4.497 4.640 0.042 0.000 0.222 536 D C 0.963 177.201 176.300 -0.103 0.000 1.167 536 D CA 0.378 54.324 54.000 -0.090 0.000 0.854 536 D CB -1.197 39.568 40.800 -0.058 0.000 1.107 536 D HN 0.147 nan 8.370 nan 0.000 0.421 537 V N -0.569 119.251 119.914 -0.156 0.000 2.453 537 V HA 0.022 4.168 4.120 0.042 0.000 0.247 537 V C 1.664 177.654 176.094 -0.172 0.000 1.048 537 V CA 1.988 64.188 62.300 -0.167 0.000 1.049 537 V CB 0.316 31.963 31.823 -0.295 0.000 0.672 537 V HN 0.361 nan 8.190 nan 0.000 0.457 538 G N -1.669 107.004 108.800 -0.212 0.000 2.498 538 G HA2 0.399 4.384 3.960 0.042 0.000 0.312 538 G HA3 0.399 4.384 3.960 0.042 0.000 0.312 538 G C -0.310 174.493 174.900 -0.161 0.000 1.230 538 G CA -0.223 44.764 45.100 -0.188 0.000 0.968 538 G HN 0.055 nan 8.290 nan 0.000 0.481 539 D N -1.072 119.242 120.400 -0.142 0.000 2.271 539 D HA 0.040 4.705 4.640 0.042 0.000 0.206 539 D C 0.566 176.780 176.300 -0.142 0.000 0.967 539 D CA 0.922 54.855 54.000 -0.111 0.000 0.867 539 D CB 1.189 41.950 40.800 -0.065 0.000 0.960 539 D HN 0.154 nan 8.370 nan 0.000 0.509 540 V N -0.327 119.444 119.914 -0.238 0.000 3.012 540 V HA 0.669 4.814 4.120 0.042 0.000 0.307 540 V C -1.848 173.943 176.094 -0.506 0.000 1.166 540 V CA -0.775 61.318 62.300 -0.344 0.000 0.974 540 V CB 2.119 33.698 31.823 -0.407 0.000 1.040 540 V HN 0.028 nan 8.190 nan 0.000 0.428 541 A N 5.211 127.745 122.820 -0.476 0.000 2.356 541 A HA 0.877 5.222 4.320 0.042 0.000 0.310 541 A C -1.387 175.945 177.584 -0.420 0.000 1.075 541 A CA -0.368 51.440 52.037 -0.381 0.000 0.746 541 A CB 1.112 20.039 19.000 -0.122 0.000 1.221 541 A HN 0.766 nan 8.150 nan 0.000 0.443 542 F N 3.066 122.978 119.950 -0.064 0.000 2.309 542 F HA 0.446 4.995 4.527 0.037 0.000 0.366 542 F C 0.832 176.703 175.800 0.117 0.000 1.104 542 F CA -0.244 57.772 58.000 0.026 0.000 1.179 542 F CB 1.011 39.989 39.000 -0.037 0.000 1.437 542 F HN 0.535 nan 8.300 nan 0.000 0.528 543 V N -0.029 120.063 119.914 0.297 0.000 4.781 543 V HA 0.675 4.820 4.120 0.042 0.000 0.288 543 V C -0.440 175.834 176.094 0.300 0.000 1.442 543 V CA -0.991 61.517 62.300 0.346 0.000 0.846 543 V CB 1.535 33.522 31.823 0.272 0.000 1.330 543 V HN 0.412 nan 8.190 nan 0.000 0.450 544 K N -0.483 120.010 120.400 0.155 0.000 2.346 544 K HA 0.498 4.843 4.320 0.042 0.000 0.238 544 K C 0.504 177.102 176.600 -0.002 0.000 1.039 544 K CA -0.047 56.297 56.287 0.095 0.000 0.861 544 K CB 1.662 34.159 32.500 -0.006 0.000 1.278 544 K HN 0.586 nan 8.250 nan 0.000 0.460 545 N N 0.461 119.177 118.700 0.027 0.000 2.188 545 N HA -0.171 4.594 4.740 0.042 0.000 0.184 545 N C 0.462 175.991 175.510 0.032 0.000 1.018 545 N CA 2.039 55.119 53.050 0.051 0.000 0.858 545 N CB -0.128 38.406 38.487 0.078 0.000 0.989 545 N HN 0.644 nan 8.380 nan 0.000 0.426 546 D N -1.029 119.315 120.400 -0.093 0.000 2.221 546 D HA -0.115 4.550 4.640 0.042 0.000 0.204 546 D C 1.577 177.796 176.300 -0.135 0.000 0.982 546 D CA 1.460 55.389 54.000 -0.119 0.000 0.857 546 D CB -0.489 40.178 40.800 -0.222 0.000 0.934 546 D HN 0.300 nan 8.370 nan 0.000 0.475 547 T N 0.069 114.473 114.554 -0.251 0.000 2.720 547 T HA -0.135 4.240 4.350 0.042 0.000 0.268 547 T C 2.182 176.536 174.700 -0.576 0.000 1.037 547 T CA 0.859 62.748 62.100 -0.353 0.000 1.144 547 T CB -0.403 68.271 68.868 -0.324 0.000 0.864 547 T HN 0.021 nan 8.240 nan 0.000 0.444 548 V N -0.106 119.457 119.914 -0.584 0.000 2.261 548 V HA -0.180 3.965 4.120 0.042 0.000 0.246 548 V C 2.182 178.003 176.094 -0.455 0.000 1.047 548 V CA 1.557 63.392 62.300 -0.775 0.000 1.015 548 V CB -0.854 30.712 31.823 -0.428 0.000 0.642 548 V HN 0.542 nan 8.190 nan 0.000 0.446 549 W N 0.523 121.661 121.300 -0.270 0.000 2.333 549 W HA -0.173 4.501 4.660 0.023 0.000 0.316 549 W C 2.583 179.006 176.519 -0.160 0.000 1.215 549 W CA 1.773 59.019 57.345 -0.164 0.000 1.278 549 W CB -0.763 28.621 29.460 -0.127 0.000 1.154 549 W HN 0.225 nan 8.180 nan 0.000 0.486 550 E N -0.558 119.664 120.200 0.038 0.000 2.273 550 E HA -0.187 4.188 4.350 0.042 0.000 0.198 550 E C 1.326 177.885 176.600 -0.067 0.000 1.002 550 E CA 1.150 57.535 56.400 -0.025 0.000 0.828 550 E CB -0.284 29.381 29.700 -0.058 0.000 0.747 550 E HN 0.341 nan 8.360 nan 0.000 0.491 551 N N 0.092 118.717 118.700 -0.125 0.000 2.184 551 N HA 0.008 4.773 4.740 0.042 0.000 0.206 551 N C -0.150 175.328 175.510 -0.052 0.000 1.151 551 N CA 0.351 53.345 53.050 -0.092 0.000 0.878 551 N CB 1.158 39.654 38.487 0.017 0.000 1.014 551 N HN 0.096 nan 8.380 nan 0.000 0.512 552 T N -1.826 112.684 114.554 -0.072 0.000 2.942 552 T HA 0.381 4.756 4.350 0.042 0.000 0.289 552 T C 0.132 174.803 174.700 -0.049 0.000 1.044 552 T CA -0.508 61.577 62.100 -0.025 0.000 1.023 552 T CB 1.746 70.579 68.868 -0.058 0.000 1.123 552 T HN -0.051 nan 8.240 nan 0.000 0.512 553 N N 0.220 118.906 118.700 -0.024 0.000 2.746 553 N HA -0.113 4.652 4.740 0.042 0.000 0.250 553 N C 0.941 176.436 175.510 -0.024 0.000 1.055 553 N CA 1.548 54.581 53.050 -0.028 0.000 0.699 553 N CB -1.619 36.840 38.487 -0.046 0.000 0.919 553 N HN 1.685 nan 8.380 nan 0.000 0.548 554 G N -0.947 107.833 108.800 -0.032 0.000 2.258 554 G HA2 -0.368 3.617 3.960 0.042 0.000 0.274 554 G HA3 -0.368 3.617 3.960 0.042 0.000 0.274 554 G C 0.783 175.659 174.900 -0.041 0.000 1.021 554 G CA 0.652 45.728 45.100 -0.039 0.000 0.798 554 G HN 0.508 nan 8.290 nan 0.000 0.507 555 E N -0.451 119.722 120.200 -0.045 0.000 2.318 555 E HA 0.061 4.436 4.350 0.042 0.000 0.193 555 E C 2.325 178.888 176.600 -0.060 0.000 0.998 555 E CA 1.005 57.382 56.400 -0.037 0.000 0.859 555 E CB 0.216 29.905 29.700 -0.018 0.000 0.812 555 E HN 0.511 nan 8.360 nan 0.000 0.492 556 S N -0.322 115.316 115.700 -0.104 0.000 2.499 556 S HA -0.068 4.427 4.470 0.042 0.000 0.225 556 S C 1.340 175.850 174.600 -0.150 0.000 1.050 556 S CA 1.492 59.607 58.200 -0.142 0.000 0.928 556 S CB 0.002 63.053 63.200 -0.249 0.000 0.803 556 S HN 0.288 nan 8.310 nan 0.000 0.506 557 T N -0.110 114.354 114.554 -0.149 0.000 7.714 557 T HA -0.253 4.122 4.350 0.042 0.000 0.312 557 T C 0.071 174.681 174.700 -0.151 0.000 1.937 557 T CA 1.280 63.307 62.100 -0.122 0.000 2.886 557 T CB -2.558 66.267 68.868 -0.071 0.000 2.426 557 T HN 1.093 nan 8.240 nan 0.000 1.226 558 A N 1.723 124.387 122.820 -0.260 0.000 2.363 558 A HA 0.532 4.877 4.320 0.042 0.000 0.270 558 A C 1.519 178.916 177.584 -0.312 0.000 1.121 558 A CA 0.304 52.170 52.037 -0.285 0.000 0.800 558 A CB 0.362 19.123 19.000 -0.398 0.000 1.052 558 A HN 0.688 nan 8.150 nan 0.000 0.493 559 D N 2.916 123.254 120.400 -0.103 0.000 2.600 559 D HA -0.320 4.345 4.640 0.042 0.000 0.194 559 D C 1.301 177.611 176.300 0.017 0.000 1.040 559 D CA 2.359 56.359 54.000 0.001 0.000 0.871 559 D CB -0.741 40.126 40.800 0.112 0.000 0.973 559 D HN 0.923 nan 8.370 nan 0.000 0.470 560 W N 0.773 122.109 121.300 0.059 0.000 3.077 560 W HA 0.573 5.255 4.660 0.037 0.000 0.245 560 W C 1.133 177.700 176.519 0.080 0.000 1.316 560 W CA 0.370 57.755 57.345 0.067 0.000 1.537 560 W CB -0.309 29.199 29.460 0.080 0.000 1.131 560 W HN 0.175 nan 8.180 nan 0.000 0.695 561 A N 1.201 123.697 122.820 -0.541 0.000 2.242 561 A HA 0.055 4.400 4.320 0.042 0.000 0.205 561 A C 2.019 179.469 177.584 -0.222 0.000 1.353 561 A CA 0.335 52.072 52.037 -0.500 0.000 1.005 561 A CB -0.114 18.207 19.000 -1.133 0.000 1.127 561 A HN 0.152 nan 8.150 nan 0.000 0.498 562 K N 0.671 120.954 120.400 -0.195 0.000 2.089 562 K HA -0.141 4.204 4.320 0.042 0.000 0.210 562 K C 0.831 177.404 176.600 -0.045 0.000 1.048 562 K CA 1.777 58.001 56.287 -0.105 0.000 0.926 562 K CB -0.352 32.099 32.500 -0.082 0.000 0.714 562 K HN 0.244 nan 8.250 nan 0.000 0.448 563 N N 0.655 119.345 118.700 -0.018 0.000 2.383 563 N HA 0.104 4.869 4.740 0.042 0.000 0.192 563 N C -0.340 175.193 175.510 0.038 0.000 1.141 563 N CA 0.272 53.327 53.050 0.009 0.000 0.851 563 N CB 0.079 38.575 38.487 0.015 0.000 0.976 563 N HN 0.190 nan 8.380 nan 0.000 0.465 564 L N 0.899 122.163 121.223 0.068 0.000 2.331 564 L HA 0.243 4.608 4.340 0.042 0.000 0.278 564 L C 0.722 177.676 176.870 0.141 0.000 1.106 564 L CA 0.048 54.987 54.840 0.164 0.000 0.824 564 L CB 0.953 43.185 42.059 0.288 0.000 1.142 564 L HN -0.246 nan 8.230 nan 0.000 0.443 565 K N 2.940 123.426 120.400 0.143 0.000 2.270 565 K HA 0.356 4.701 4.320 0.042 0.000 0.255 565 K C 0.648 177.344 176.600 0.160 0.000 0.936 565 K CA -0.747 55.589 56.287 0.081 0.000 0.809 565 K CB 2.020 34.524 32.500 0.007 0.000 1.131 565 K HN 0.546 nan 8.250 nan 0.000 0.427 566 R N 1.231 121.773 120.500 0.069 0.000 2.103 566 R HA -0.155 4.210 4.340 0.042 0.000 0.242 566 R C 1.144 177.498 176.300 0.089 0.000 1.142 566 R CA 1.417 57.550 56.100 0.055 0.000 0.960 566 R CB 0.001 30.137 30.300 -0.274 0.000 0.858 566 R HN 0.595 nan 8.270 nan 0.000 0.439 567 E N 0.978 121.176 120.200 -0.002 0.000 2.463 567 E HA -0.148 4.227 4.350 0.042 0.000 0.201 567 E C 0.486 177.046 176.600 -0.067 0.000 1.045 567 E CA 0.786 57.172 56.400 -0.023 0.000 0.872 567 E CB -0.174 29.506 29.700 -0.034 0.000 0.797 567 E HN 0.376 nan 8.360 nan 0.000 0.538 568 D N -0.353 119.957 120.400 -0.150 0.000 2.339 568 D HA 0.119 4.784 4.640 0.042 0.000 0.217 568 D C -0.360 175.570 176.300 -0.616 0.000 1.050 568 D CA 0.167 53.936 54.000 -0.384 0.000 0.856 568 D CB 0.055 40.545 40.800 -0.516 0.000 0.922 568 D HN 0.064 nan 8.370 nan 0.000 0.518 569 F N 0.266 120.211 119.950 -0.008 0.000 2.579 569 F HA 0.510 5.053 4.527 0.027 0.000 0.324 569 F C 0.747 176.555 175.800 0.014 0.000 1.058 569 F CA -0.842 57.167 58.000 0.014 0.000 0.944 569 F CB 1.650 40.690 39.000 0.067 0.000 1.245 569 F HN -0.501 nan 8.300 nan 0.000 0.477 570 R N 1.348 121.987 120.500 0.231 0.000 2.739 570 R HA 0.599 4.964 4.340 0.042 0.000 0.271 570 R C -1.713 174.676 176.300 0.149 0.000 1.010 570 R CA -0.955 55.232 56.100 0.144 0.000 0.897 570 R CB 2.434 32.786 30.300 0.086 0.000 1.236 570 R HN 0.598 nan 8.270 nan 0.000 0.466 571 L N 2.609 123.906 121.223 0.125 0.000 2.317 571 L HA 0.531 4.896 4.340 0.042 0.000 0.281 571 L C 0.015 176.957 176.870 0.121 0.000 1.024 571 L CA -0.833 54.082 54.840 0.125 0.000 0.810 571 L CB 1.226 43.355 42.059 0.117 0.000 1.240 571 L HN 0.268 nan 8.230 nan 0.000 0.427 572 L N 2.750 124.066 121.223 0.154 0.000 2.260 572 L HA 0.333 4.698 4.340 0.042 0.000 0.289 572 L C -0.209 176.746 176.870 0.142 0.000 1.057 572 L CA -0.422 54.537 54.840 0.198 0.000 0.811 572 L CB 0.986 43.247 42.059 0.336 0.000 1.184 572 L HN 0.730 nan 8.230 nan 0.000 0.429 573 c N 3.049 121.693 118.600 0.073 0.000 2.403 573 c HA 0.244 4.839 4.570 0.042 0.000 0.361 573 c C 1.956 175.976 174.090 -0.117 0.000 1.274 573 c CA -0.753 55.550 56.329 -0.043 0.000 2.433 573 c CB 0.950 43.432 42.510 -0.047 0.000 2.323 573 c HN 0.781 nan 8.230 nan 0.000 0.614 574 L N 1.213 122.275 121.223 -0.268 0.000 2.492 574 L HA -0.007 4.358 4.340 0.042 0.000 0.223 574 L C 1.505 178.270 176.870 -0.175 0.000 1.132 574 L CA 0.931 55.524 54.840 -0.412 0.000 0.850 574 L CB -0.450 41.331 42.059 -0.463 0.000 0.966 574 L HN 0.805 nan 8.230 nan 0.000 0.454 575 D N -0.741 119.606 120.400 -0.088 0.000 2.336 575 D HA 0.060 4.725 4.640 0.042 0.000 0.228 575 D C 1.389 177.707 176.300 0.030 0.000 1.120 575 D CA 0.539 54.523 54.000 -0.027 0.000 0.839 575 D CB 0.201 40.980 40.800 -0.036 0.000 0.932 575 D HN 0.171 nan 8.370 nan 0.000 0.509 576 G N -0.495 108.353 108.800 0.079 0.000 2.184 576 G HA2 -0.291 3.694 3.960 0.042 0.000 0.264 576 G HA3 -0.291 3.694 3.960 0.042 0.000 0.264 576 G C 0.543 175.500 174.900 0.095 0.000 0.975 576 G CA 0.619 45.794 45.100 0.126 0.000 0.642 576 G HN 0.501 nan 8.290 nan 0.000 0.536 577 T N 0.027 114.620 114.554 0.064 0.000 2.824 577 T HA 0.670 5.045 4.350 0.042 0.000 0.277 577 T C 0.531 175.271 174.700 0.066 0.000 0.975 577 T CA -0.041 62.090 62.100 0.051 0.000 0.966 577 T CB 0.970 69.853 68.868 0.025 0.000 1.054 577 T HN 0.402 nan 8.240 nan 0.000 0.533 578 R N 0.616 121.150 120.500 0.056 0.000 2.628 578 R HA 0.591 4.956 4.340 0.042 0.000 0.288 578 R C -0.866 175.465 176.300 0.052 0.000 0.980 578 R CA -0.720 55.418 56.100 0.064 0.000 0.891 578 R CB 1.862 32.198 30.300 0.060 0.000 1.188 578 R HN 0.474 nan 8.270 nan 0.000 0.450 579 K N 2.003 122.440 120.400 0.060 0.000 2.480 579 K HA 0.504 4.849 4.320 0.042 0.000 0.258 579 K C -2.723 173.921 176.600 0.073 0.000 0.990 579 K CA -2.121 54.201 56.287 0.058 0.000 0.857 579 K CB 2.355 34.886 32.500 0.051 0.000 1.384 579 K HN 0.237 nan 8.250 nan 0.000 0.446 580 P HA -0.049 nan 4.420 nan 0.000 0.272 580 P C 0.698 178.065 177.300 0.111 0.000 1.240 580 P CA -0.489 62.659 63.100 0.080 0.000 0.791 580 P CB 0.542 32.282 31.700 0.067 0.000 0.978 581 V N -1.150 118.828 119.914 0.107 0.000 3.078 581 V HA -0.154 3.991 4.120 0.042 0.000 0.265 581 V C 1.500 177.790 176.094 0.328 0.000 1.122 581 V CA 2.209 64.605 62.300 0.160 0.000 1.141 581 V CB -2.177 29.647 31.823 0.001 0.000 0.735 581 V HN 0.656 nan 8.190 nan 0.000 0.498 582 T N -2.550 112.172 114.554 0.280 0.000 3.055 582 T HA 0.048 4.423 4.350 0.042 0.000 0.265 582 T C 1.173 175.996 174.700 0.204 0.000 1.111 582 T CA 0.978 63.290 62.100 0.353 0.000 1.118 582 T CB -0.264 68.763 68.868 0.265 0.000 0.909 582 T HN 0.454 nan 8.240 nan 0.000 0.501 583 E N 0.782 121.074 120.200 0.153 0.000 2.336 583 E HA 0.621 4.996 4.350 0.042 0.000 0.214 583 E C 1.533 178.196 176.600 0.105 0.000 1.144 583 E CA -0.057 56.404 56.400 0.102 0.000 1.294 583 E CB -0.341 29.402 29.700 0.073 0.000 1.263 583 E HN 0.557 nan 8.360 nan 0.000 0.439 584 A N 0.153 123.054 122.820 0.134 0.000 1.908 584 A HA -0.273 4.072 4.320 0.042 0.000 0.218 584 A C 2.057 179.751 177.584 0.183 0.000 1.181 584 A CA 1.535 53.660 52.037 0.146 0.000 0.627 584 A CB -0.243 18.836 19.000 0.131 0.000 0.818 584 A HN 0.302 nan 8.150 nan 0.000 0.445 585 Q N 0.501 120.382 119.800 0.135 0.000 2.291 585 Q HA -0.085 4.280 4.340 0.042 0.000 0.206 585 Q C 1.541 177.626 176.000 0.141 0.000 0.976 585 Q CA 1.647 57.552 55.803 0.171 0.000 0.875 585 Q CB -0.260 28.519 28.738 0.069 0.000 0.927 585 Q HN 0.726 nan 8.270 nan 0.000 0.450 586 S N -2.708 113.017 115.700 0.042 0.000 2.601 586 S HA 0.284 4.779 4.470 0.042 0.000 0.244 586 S C 0.067 174.594 174.600 -0.122 0.000 1.001 586 S CA -0.249 57.920 58.200 -0.053 0.000 0.984 586 S CB 0.186 63.374 63.200 -0.020 0.000 0.842 586 S HN 0.284 nan 8.310 nan 0.000 0.474 587 c N 3.486 121.996 118.600 -0.151 0.000 2.890 587 c HA 0.378 4.973 4.570 0.042 0.000 0.264 587 c C -0.693 173.343 174.090 -0.090 0.000 0.934 587 c CA -0.386 55.857 56.329 -0.143 0.000 1.016 587 c CB -1.095 41.399 42.510 -0.026 0.000 1.704 587 c HN 0.790 nan 8.230 nan 0.000 0.671 588 H N 0.897 119.945 119.070 -0.036 0.000 2.865 588 H HA 0.498 5.087 4.556 0.055 0.000 0.372 588 H C 0.101 175.376 175.328 -0.088 0.000 1.173 588 H CA -0.897 55.130 56.048 -0.035 0.000 1.147 588 H CB 1.009 30.753 29.762 -0.030 0.000 1.805 588 H HN 0.297 nan 8.280 nan 0.000 0.553 589 L N 0.216 121.491 121.223 0.088 0.000 2.209 589 L HA 0.323 4.688 4.340 0.042 0.000 0.207 589 L C 0.927 177.810 176.870 0.022 0.000 1.094 589 L CA 1.103 55.918 54.840 -0.042 0.000 0.790 589 L CB -0.101 41.932 42.059 -0.044 0.000 0.932 589 L HN 0.789 nan 8.230 nan 0.000 0.447 590 A N -0.776 122.100 122.820 0.094 0.000 2.522 590 A HA 0.460 4.805 4.320 0.042 0.000 0.291 590 A C -1.581 175.884 177.584 -0.198 0.000 1.039 590 A CA -0.412 51.615 52.037 -0.017 0.000 0.643 590 A CB 1.133 20.066 19.000 -0.111 0.000 1.310 590 A HN -0.227 nan 8.150 nan 0.000 0.436 591 V N 1.070 120.814 119.914 -0.282 0.000 2.350 591 V HA 0.738 4.883 4.120 0.042 0.000 0.276 591 V C 0.392 176.217 176.094 -0.448 0.000 1.028 591 V CA 0.296 62.362 62.300 -0.390 0.000 0.860 591 V CB 0.540 32.161 31.823 -0.337 0.000 0.990 591 V HN 2.121 nan 8.190 nan 0.000 0.453 592 A N 9.254 131.666 122.820 -0.680 0.000 2.327 592 A HA 0.844 5.189 4.320 0.042 0.000 0.283 592 A C -2.527 174.652 177.584 -0.675 0.000 1.127 592 A CA -1.731 49.798 52.037 -0.846 0.000 0.810 592 A CB 0.605 18.855 19.000 -1.250 0.000 1.066 592 A HN 0.782 nan 8.150 nan 0.000 0.492 593 P HA 0.087 nan 4.420 nan 0.000 0.276 593 P C -0.603 176.827 177.300 0.216 0.000 1.230 593 P CA -0.491 62.540 63.100 -0.115 0.000 0.776 593 P CB 0.526 32.166 31.700 -0.101 0.000 0.888 594 N N 1.671 120.553 118.700 0.303 0.000 2.283 594 N HA -0.062 4.703 4.740 0.042 0.000 0.236 594 N C 0.520 176.414 175.510 0.640 0.000 1.252 594 N CA 0.507 53.852 53.050 0.491 0.000 0.856 594 N CB -0.262 38.430 38.487 0.342 0.000 1.099 594 N HN 0.491 nan 8.380 nan 0.000 0.444 595 H N -0.362 118.942 119.070 0.389 0.000 2.790 595 H HA 0.416 4.997 4.556 0.042 0.000 0.358 595 H C -0.106 175.390 175.328 0.279 0.000 1.103 595 H CA -0.463 55.786 56.048 0.334 0.000 1.426 595 H CB 0.723 30.654 29.762 0.281 0.000 1.424 595 H HN 0.572 nan 8.280 nan 0.000 0.599 596 A N 2.331 125.340 122.820 0.315 0.000 2.587 596 A HA 0.403 4.748 4.320 0.042 0.000 0.293 596 A C -0.920 176.762 177.584 0.164 0.000 1.087 596 A CA -0.692 51.449 52.037 0.172 0.000 0.692 596 A CB 1.202 20.125 19.000 -0.128 0.000 1.291 596 A HN 0.448 nan 8.150 nan 0.000 0.407 597 V N 1.601 121.636 119.914 0.202 0.000 2.555 597 V HA 0.440 4.585 4.120 0.042 0.000 0.286 597 V C 0.420 176.544 176.094 0.050 0.000 1.044 597 V CA 0.218 62.633 62.300 0.192 0.000 1.026 597 V CB 0.865 32.903 31.823 0.358 0.000 0.981 597 V HN 1.122 nan 8.190 nan 0.000 0.480 598 V N 2.507 122.405 119.914 -0.027 0.000 3.046 598 V HA 1.079 5.224 4.120 0.042 0.000 0.316 598 V C -0.290 175.750 176.094 -0.090 0.000 1.104 598 V CA -0.303 61.967 62.300 -0.049 0.000 1.006 598 V CB 2.053 33.846 31.823 -0.050 0.000 1.058 598 V HN 1.027 nan 8.190 nan 0.000 0.440 599 S N 1.215 116.877 115.700 -0.063 0.000 2.636 599 S HA 0.606 5.101 4.470 0.042 0.000 0.268 599 S C -0.829 173.743 174.600 -0.047 0.000 1.159 599 S CA -1.098 57.061 58.200 -0.068 0.000 0.815 599 S CB 1.665 64.845 63.200 -0.034 0.000 1.130 599 S HN 1.075 nan 8.310 nan 0.000 0.471 600 R N 0.869 121.342 120.500 -0.045 0.000 2.491 600 R HA 0.320 4.685 4.340 0.042 0.000 0.283 600 R C 1.811 178.103 176.300 -0.012 0.000 1.072 600 R CA 0.558 56.638 56.100 -0.033 0.000 1.048 600 R CB 0.636 30.915 30.300 -0.035 0.000 0.983 600 R HN 0.912 nan 8.270 nan 0.000 0.450 601 S N 2.076 117.773 115.700 -0.005 0.000 2.402 601 S HA -0.202 4.293 4.470 0.042 0.000 0.233 601 S C 1.107 175.713 174.600 0.010 0.000 1.030 601 S CA 1.633 59.838 58.200 0.008 0.000 1.003 601 S CB -0.202 63.005 63.200 0.013 0.000 0.813 601 S HN 0.837 nan 8.310 nan 0.000 0.477 602 D N 0.359 120.761 120.400 0.003 0.000 2.363 602 D HA -0.025 4.640 4.640 0.042 0.000 0.226 602 D C 1.563 177.866 176.300 0.004 0.000 1.020 602 D CA 0.199 54.200 54.000 0.002 0.000 0.892 602 D CB -0.127 40.672 40.800 -0.002 0.000 0.900 602 D HN 0.329 nan 8.370 nan 0.000 0.531 603 R N -0.035 120.474 120.500 0.015 0.000 2.394 603 R HA 0.334 4.699 4.340 0.042 0.000 0.220 603 R C 2.120 178.458 176.300 0.064 0.000 0.887 603 R CA 0.665 56.786 56.100 0.036 0.000 1.034 603 R CB -0.486 29.833 30.300 0.032 0.000 1.179 603 R HN 0.163 nan 8.270 nan 0.000 0.561 604 A N 1.806 124.654 122.820 0.047 0.000 1.940 604 A HA -0.245 4.100 4.320 0.042 0.000 0.221 604 A C 2.277 179.911 177.584 0.083 0.000 1.190 604 A CA 2.374 54.447 52.037 0.059 0.000 0.647 604 A CB -0.582 18.445 19.000 0.044 0.000 0.821 604 A HN 0.308 nan 8.150 nan 0.000 0.457 605 A N -2.124 120.744 122.820 0.080 0.000 1.933 605 A HA -0.188 4.157 4.320 0.042 0.000 0.218 605 A C 2.084 179.763 177.584 0.157 0.000 1.175 605 A CA 1.624 53.718 52.037 0.096 0.000 0.628 605 A CB -0.815 18.226 19.000 0.069 0.000 0.814 605 A HN 0.771 nan 8.150 nan 0.000 0.444 606 H N -1.540 117.533 119.070 0.005 0.000 2.482 606 H HA 0.041 4.622 4.556 0.042 0.000 0.286 606 H C 2.018 177.379 175.328 0.054 0.000 1.017 606 H CA 0.997 57.049 56.048 0.005 0.000 1.322 606 H CB 0.408 30.162 29.762 -0.014 0.000 1.426 606 H HN 0.314 nan 8.280 nan 0.000 0.546 607 V N 0.895 120.905 119.914 0.160 0.000 2.427 607 V HA -0.197 3.948 4.120 0.042 0.000 0.248 607 V C 2.287 178.482 176.094 0.168 0.000 1.051 607 V CA 1.791 64.184 62.300 0.155 0.000 1.048 607 V CB -0.249 31.652 31.823 0.129 0.000 0.666 607 V HN 0.455 nan 8.190 nan 0.000 0.456 608 E N -0.322 119.959 120.200 0.135 0.000 2.106 608 E HA -0.273 4.102 4.350 0.042 0.000 0.192 608 E C 2.274 178.939 176.600 0.109 0.000 0.984 608 E CA 1.387 57.865 56.400 0.129 0.000 0.806 608 E CB -0.033 29.727 29.700 0.101 0.000 0.750 608 E HN 0.657 nan 8.360 nan 0.000 0.458 609 Q N 0.031 119.868 119.800 0.061 0.000 2.046 609 Q HA -0.122 4.243 4.340 0.042 0.000 0.200 609 Q C 2.280 178.311 176.000 0.053 0.000 0.975 609 Q CA 1.481 57.296 55.803 0.021 0.000 0.836 609 Q CB 0.185 28.881 28.738 -0.070 0.000 0.896 609 Q HN 0.221 nan 8.270 nan 0.000 0.428 610 V N 0.970 120.907 119.914 0.038 0.000 2.392 610 V HA -0.271 3.874 4.120 0.042 0.000 0.249 610 V C 2.232 178.450 176.094 0.208 0.000 1.059 610 V CA 1.283 63.648 62.300 0.109 0.000 1.051 610 V CB -0.422 31.448 31.823 0.077 0.000 0.658 610 V HN 0.317 nan 8.190 nan 0.000 0.455 611 L N -1.006 120.356 121.223 0.231 0.000 2.027 611 L HA -0.098 4.267 4.340 0.042 0.000 0.206 611 L C 2.202 179.194 176.870 0.203 0.000 1.074 611 L CA 1.699 56.706 54.840 0.279 0.000 0.745 611 L CB -0.599 41.665 42.059 0.341 0.000 0.898 611 L HN 0.209 nan 8.230 nan 0.000 0.433 612 L N -1.441 119.884 121.223 0.171 0.000 2.012 612 L HA -0.305 4.060 4.340 0.042 0.000 0.210 612 L C 2.657 179.615 176.870 0.146 0.000 1.073 612 L CA 1.607 56.528 54.840 0.135 0.000 0.748 612 L CB -0.684 41.441 42.059 0.111 0.000 0.891 612 L HN 0.410 nan 8.230 nan 0.000 0.431 613 H N -0.608 118.499 119.070 0.060 0.000 2.326 613 H HA -0.157 4.424 4.556 0.042 0.000 0.301 613 H C 2.302 177.669 175.328 0.064 0.000 1.081 613 H CA 1.530 57.603 56.048 0.041 0.000 1.334 613 H CB 0.007 29.786 29.762 0.029 0.000 1.385 613 H HN 0.154 nan 8.280 nan 0.000 0.504 614 Q N 0.348 120.160 119.800 0.021 0.000 2.112 614 Q HA -0.227 4.138 4.340 0.042 0.000 0.206 614 Q C 2.357 178.395 176.000 0.064 0.000 0.987 614 Q CA 2.140 57.999 55.803 0.094 0.000 0.858 614 Q CB -0.445 28.520 28.738 0.378 0.000 0.905 614 Q HN 0.889 nan 8.270 nan 0.000 0.420 615 Q N -1.010 118.806 119.800 0.027 0.000 2.369 615 Q HA 0.084 4.449 4.340 0.042 0.000 0.206 615 Q C 1.648 177.611 176.000 -0.061 0.000 0.963 615 Q CA 1.017 56.796 55.803 -0.040 0.000 0.894 615 Q CB -0.064 28.689 28.738 0.025 0.000 0.965 615 Q HN 0.225 nan 8.270 nan 0.000 0.475 616 A N 1.006 123.780 122.820 -0.076 0.000 2.014 616 A HA 0.036 4.381 4.320 0.042 0.000 0.218 616 A C 1.944 179.413 177.584 -0.192 0.000 1.163 616 A CA 0.703 52.690 52.037 -0.083 0.000 0.652 616 A CB -0.235 18.753 19.000 -0.021 0.000 0.808 616 A HN 0.421 nan 8.150 nan 0.000 0.449 617 L N -2.822 118.190 121.223 -0.353 0.000 2.221 617 L HA 0.131 4.496 4.340 0.042 0.000 0.202 617 L C 1.212 177.620 176.870 -0.771 0.000 1.074 617 L CA 0.813 55.258 54.840 -0.659 0.000 0.795 617 L CB -0.142 41.280 42.059 -1.062 0.000 0.960 617 L HN 0.397 nan 8.230 nan 0.000 0.458 618 F N -0.290 119.586 119.950 -0.124 0.000 2.683 618 F HA 0.358 4.910 4.527 0.041 0.000 0.306 618 F C 1.428 177.016 175.800 -0.354 0.000 1.102 618 F CA -0.662 57.222 58.000 -0.194 0.000 1.244 618 F CB -0.442 38.473 39.000 -0.141 0.000 1.029 618 F HN -0.133 nan 8.300 nan 0.000 0.545 619 G N 0.358 109.069 108.800 -0.148 0.000 2.570 619 G HA2 0.053 4.038 3.960 0.042 0.000 0.276 619 G HA3 0.053 4.038 3.960 0.042 0.000 0.276 619 G C 1.102 176.014 174.900 0.020 0.000 1.346 619 G CA -0.284 44.770 45.100 -0.078 0.000 1.034 619 G HN 0.198 nan 8.290 nan 0.000 0.512 620 K N -0.755 119.736 120.400 0.152 0.000 2.074 620 K HA -0.110 4.235 4.320 0.042 0.000 0.209 620 K C 1.376 177.983 176.600 0.012 0.000 1.048 620 K CA 1.928 58.262 56.287 0.079 0.000 0.926 620 K CB -0.172 32.359 32.500 0.052 0.000 0.713 620 K HN 0.530 nan 8.250 nan 0.000 0.444 621 N N 0.031 118.732 118.700 0.001 0.000 2.401 621 N HA 0.142 4.907 4.740 0.042 0.000 0.264 621 N C -0.629 174.859 175.510 -0.037 0.000 1.238 621 N CA -0.435 52.604 53.050 -0.018 0.000 0.889 621 N CB 1.260 39.738 38.487 -0.015 0.000 1.196 621 N HN 0.175 nan 8.380 nan 0.000 0.511 622 G N 0.682 109.448 108.800 -0.056 0.000 2.544 622 G HA2 -0.027 3.958 3.960 0.042 0.000 0.242 622 G HA3 -0.027 3.958 3.960 0.042 0.000 0.242 622 G C 0.959 175.787 174.900 -0.119 0.000 1.247 622 G CA -0.160 44.876 45.100 -0.106 0.000 0.840 622 G HN 0.041 nan 8.290 nan 0.000 0.578 623 K N 0.520 120.828 120.400 -0.153 0.000 2.077 623 K HA -0.136 4.209 4.320 0.042 0.000 0.213 623 K C 1.571 178.098 176.600 -0.121 0.000 1.051 623 K CA 2.016 58.224 56.287 -0.133 0.000 0.929 623 K CB 0.088 32.493 32.500 -0.158 0.000 0.715 623 K HN 0.521 nan 8.250 nan 0.000 0.451 624 N N -1.059 117.533 118.700 -0.180 0.000 2.238 624 N HA 0.024 4.789 4.740 0.042 0.000 0.235 624 N C 0.831 176.363 175.510 0.036 0.000 1.209 624 N CA 0.155 53.160 53.050 -0.074 0.000 0.879 624 N CB 0.240 38.680 38.487 -0.078 0.000 1.136 624 N HN 0.203 nan 8.380 nan 0.000 0.517 625 c N 2.655 121.251 118.600 -0.007 0.000 2.581 625 c HA 0.022 4.617 4.570 0.042 0.000 0.287 625 c C -0.170 173.920 174.090 -0.001 0.000 1.241 625 c CA 1.312 57.650 56.329 0.016 0.000 1.747 625 c CB -1.006 41.473 42.510 -0.051 0.000 2.090 625 c HN 0.226 nan 8.230 nan 0.000 0.460 626 P HA -0.119 nan 4.420 nan 0.000 0.215 626 P C 0.964 178.268 177.300 0.008 0.000 1.157 626 P CA 2.271 65.361 63.100 -0.015 0.000 0.874 626 P CB -0.463 31.227 31.700 -0.016 0.000 0.790 627 D N 0.414 120.826 120.400 0.020 0.000 2.088 627 D HA -0.153 4.512 4.640 0.042 0.000 0.191 627 D C 1.878 178.218 176.300 0.067 0.000 0.992 627 D CA 1.426 55.447 54.000 0.035 0.000 0.831 627 D CB -0.292 40.525 40.800 0.028 0.000 0.973 627 D HN 0.345 nan 8.370 nan 0.000 0.447 628 K N -1.128 119.341 120.400 0.114 0.000 2.225 628 K HA 0.157 4.502 4.320 0.042 0.000 0.204 628 K C 0.263 177.026 176.600 0.271 0.000 1.047 628 K CA -0.004 56.391 56.287 0.180 0.000 0.970 628 K CB 1.023 33.653 32.500 0.217 0.000 0.939 628 K HN 0.064 nan 8.250 nan 0.000 0.472 629 F N 0.604 120.639 119.950 0.143 0.000 2.622 629 F HA 0.282 4.834 4.527 0.042 0.000 0.318 629 F C -1.837 174.004 175.800 0.069 0.000 1.135 629 F CA -1.120 56.908 58.000 0.047 0.000 1.015 629 F CB 1.301 40.240 39.000 -0.102 0.000 1.275 629 F HN -0.093 nan 8.300 nan 0.000 0.457 630 c N 7.343 125.413 118.600 -0.884 0.000 2.281 630 c HA 0.368 4.963 4.570 0.042 0.000 0.323 630 c C 1.656 175.028 174.090 -1.196 0.000 1.270 630 c CA -0.679 55.211 56.329 -0.731 0.000 1.559 630 c CB 0.549 42.833 42.510 -0.377 0.000 2.239 630 c HN 1.062 nan 8.230 nan 0.000 0.488 631 L N 1.512 122.096 121.223 -1.066 0.000 2.083 631 L HA -0.073 4.293 4.340 0.042 0.000 0.209 631 L C 1.100 177.493 176.870 -0.795 0.000 1.083 631 L CA 1.852 56.026 54.840 -1.110 0.000 0.752 631 L CB -0.108 41.128 42.059 -1.372 0.000 0.899 631 L HN 0.687 nan 8.230 nan 0.000 0.433 632 F N -0.243 119.500 119.950 -0.344 0.000 2.713 632 F HA 0.234 4.787 4.527 0.043 0.000 0.294 632 F C 0.229 175.938 175.800 -0.151 0.000 1.152 632 F CA -0.221 57.657 58.000 -0.203 0.000 1.385 632 F CB -0.310 38.571 39.000 -0.198 0.000 0.981 632 F HN -0.191 nan 8.300 nan 0.000 0.514 633 K N -0.335 120.008 120.400 -0.094 0.000 2.443 633 K HA 0.540 4.885 4.320 0.042 0.000 0.252 633 K C 0.413 176.969 176.600 -0.074 0.000 0.933 633 K CA -0.284 55.959 56.287 -0.073 0.000 0.792 633 K CB 1.822 34.252 32.500 -0.117 0.000 1.185 633 K HN -0.062 nan 8.250 nan 0.000 0.425 634 S N 0.934 116.629 115.700 -0.007 0.000 2.874 634 S HA 0.169 4.664 4.470 0.042 0.000 0.257 634 S C -0.536 174.088 174.600 0.040 0.000 0.975 634 S CA -0.419 57.793 58.200 0.020 0.000 1.326 634 S CB -0.233 63.000 63.200 0.055 0.000 1.215 634 S HN 0.701 nan 8.310 nan 0.000 0.679 635 E N 0.761 120.978 120.200 0.029 0.000 2.497 635 E HA -0.141 4.234 4.350 0.042 0.000 0.273 635 E C -0.052 176.582 176.600 0.057 0.000 1.045 635 E CA 0.561 56.982 56.400 0.034 0.000 0.797 635 E CB -2.263 27.459 29.700 0.036 0.000 1.352 635 E HN 0.554 nan 8.360 nan 0.000 0.399 636 T N -2.002 112.589 114.554 0.062 0.000 5.043 636 T HA -0.223 4.152 4.350 0.042 0.000 0.285 636 T C 0.544 175.331 174.700 0.145 0.000 1.739 636 T CA 1.867 64.020 62.100 0.088 0.000 3.014 636 T CB -0.581 68.332 68.868 0.075 0.000 1.463 636 T HN 0.391 nan 8.240 nan 0.000 1.007 637 K N 0.403 120.884 120.400 0.135 0.000 2.358 637 K HA 0.276 4.621 4.320 0.042 0.000 0.200 637 K C 0.692 177.396 176.600 0.173 0.000 1.030 637 K CA 0.202 56.587 56.287 0.164 0.000 1.097 637 K CB 0.145 32.731 32.500 0.144 0.000 0.862 637 K HN 0.580 nan 8.250 nan 0.000 0.534 638 N N 2.014 120.809 118.700 0.158 0.000 2.699 638 N HA -0.191 4.574 4.740 0.042 0.000 0.256 638 N C -1.118 174.505 175.510 0.188 0.000 0.993 638 N CA -0.036 53.123 53.050 0.182 0.000 0.759 638 N CB -1.082 37.541 38.487 0.226 0.000 0.906 638 N HN 0.207 nan 8.380 nan 0.000 0.541 639 L N 0.987 122.302 121.223 0.153 0.000 2.281 639 L HA 0.252 4.617 4.340 0.042 0.000 0.285 639 L C 1.634 178.555 176.870 0.086 0.000 1.074 639 L CA -0.417 54.498 54.840 0.125 0.000 0.817 639 L CB 0.722 42.843 42.059 0.104 0.000 1.168 639 L HN 0.343 nan 8.230 nan 0.000 0.434 640 L N 1.736 122.974 121.223 0.025 0.000 4.081 640 L HA -0.331 4.034 4.340 0.042 0.000 0.374 640 L C -0.477 176.056 176.870 -0.562 0.000 0.713 640 L CA 1.459 56.163 54.840 -0.227 0.000 2.809 640 L CB -1.074 40.790 42.059 -0.325 0.000 0.820 640 L HN 0.459 nan 8.230 nan 0.000 0.697 641 F N -0.935 119.137 119.950 0.204 0.000 2.654 641 F HA 0.421 4.972 4.527 0.041 0.000 0.308 641 F C 0.393 176.294 175.800 0.170 0.000 1.108 641 F CA -1.024 57.114 58.000 0.230 0.000 0.957 641 F CB 0.747 39.930 39.000 0.306 0.000 1.309 641 F HN -0.185 nan 8.300 nan 0.000 0.446 642 N N 1.879 120.763 118.700 0.307 0.000 2.492 642 N HA 0.012 4.777 4.740 0.042 0.000 0.260 642 N C 0.448 176.014 175.510 0.093 0.000 1.215 642 N CA 0.191 53.322 53.050 0.136 0.000 0.923 642 N CB 0.929 39.404 38.487 -0.019 0.000 1.092 642 N HN 0.637 nan 8.380 nan 0.000 0.448 643 D N 0.819 121.257 120.400 0.064 0.000 2.218 643 D HA -0.154 4.511 4.640 0.042 0.000 0.204 643 D C 1.160 177.445 176.300 -0.026 0.000 0.976 643 D CA 1.094 55.119 54.000 0.041 0.000 0.853 643 D CB -0.000 40.817 40.800 0.029 0.000 0.939 643 D HN 0.617 nan 8.370 nan 0.000 0.481 644 N N 0.431 119.083 118.700 -0.080 0.000 2.461 644 N HA -0.082 4.683 4.740 0.042 0.000 0.188 644 N C -0.065 175.336 175.510 -0.181 0.000 1.134 644 N CA 0.185 53.161 53.050 -0.125 0.000 0.878 644 N CB -0.649 37.749 38.487 -0.150 0.000 0.972 644 N HN -0.194 nan 8.380 nan 0.000 0.456 645 T N 0.863 115.270 114.554 -0.245 0.000 2.853 645 T HA -0.020 4.355 4.350 0.042 0.000 0.298 645 T C 0.975 175.362 174.700 -0.521 0.000 0.978 645 T CA -0.151 61.678 62.100 -0.451 0.000 1.152 645 T CB 1.598 70.009 68.868 -0.761 0.000 0.914 645 T HN 0.335 nan 8.240 nan 0.000 0.539 646 E N 1.119 121.081 120.200 -0.397 0.000 2.102 646 E HA 0.032 4.407 4.350 0.042 0.000 0.190 646 E C 0.770 177.167 176.600 -0.338 0.000 0.971 646 E CA 0.496 56.733 56.400 -0.272 0.000 0.821 646 E CB 0.328 29.931 29.700 -0.161 0.000 0.777 646 E HN 0.865 nan 8.360 nan 0.000 0.460 647 c N -1.731 116.615 118.600 -0.423 0.000 3.275 647 c HA 0.540 5.135 4.570 0.042 0.000 0.340 647 c C -1.200 172.719 174.090 -0.285 0.000 1.366 647 c CA -1.418 54.728 56.329 -0.306 0.000 1.227 647 c CB 0.090 42.556 42.510 -0.073 0.000 1.512 647 c HN 0.157 nan 8.230 nan 0.000 0.461 648 L N 2.307 123.471 121.223 -0.097 0.000 2.292 648 L HA 0.693 5.058 4.340 0.042 0.000 0.284 648 L C 0.672 177.558 176.870 0.026 0.000 1.065 648 L CA -0.013 54.821 54.840 -0.011 0.000 0.806 648 L CB 1.305 43.417 42.059 0.087 0.000 1.175 648 L HN 1.048 nan 8.230 nan 0.000 0.431 649 A N 3.900 126.743 122.820 0.038 0.000 2.356 649 A HA 0.590 4.935 4.320 0.042 0.000 0.323 649 A C -0.386 177.236 177.584 0.065 0.000 1.119 649 A CA -0.810 51.251 52.037 0.041 0.000 0.790 649 A CB 1.031 20.043 19.000 0.020 0.000 1.273 649 A HN 0.701 nan 8.150 nan 0.000 0.452 650 K N 0.407 120.840 120.400 0.055 0.000 2.234 650 K HA 0.195 4.540 4.320 0.042 0.000 0.251 650 K C 0.364 177.006 176.600 0.070 0.000 1.011 650 K CA -0.092 56.232 56.287 0.062 0.000 0.889 650 K CB 0.316 32.845 32.500 0.048 0.000 1.011 650 K HN 0.614 nan 8.250 nan 0.000 0.505 651 L N 0.236 121.506 121.223 0.078 0.000 2.262 651 L HA 0.140 4.505 4.340 0.042 0.000 0.197 651 L C 0.664 177.583 176.870 0.082 0.000 1.073 651 L CA 0.466 55.368 54.840 0.103 0.000 0.800 651 L CB -0.145 41.987 42.059 0.123 0.000 0.987 651 L HN 1.013 nan 8.230 nan 0.000 0.470 652 G N -0.129 108.710 108.800 0.065 0.000 3.396 652 G HA2 0.087 4.072 3.960 0.042 0.000 0.682 652 G HA3 0.087 4.072 3.960 0.042 0.000 0.682 652 G C 0.632 175.566 174.900 0.056 0.000 0.924 652 G CA -0.003 45.127 45.100 0.050 0.000 0.770 652 G HN 0.800 nan 8.290 nan 0.000 0.484 653 G N 2.257 111.087 108.800 0.049 0.000 2.144 653 G HA2 -0.072 3.913 3.960 0.042 0.000 0.218 653 G HA3 -0.072 3.913 3.960 0.042 0.000 0.218 653 G C 0.684 175.619 174.900 0.058 0.000 0.988 653 G CA 0.497 45.626 45.100 0.048 0.000 0.659 653 G HN 1.990 nan 8.290 nan 0.000 0.522 654 R N -0.590 119.946 120.500 0.061 0.000 2.137 654 R HA -0.156 4.209 4.340 0.042 0.000 0.219 654 R C -2.182 174.162 176.300 0.074 0.000 0.736 654 R CA 1.120 57.259 56.100 0.065 0.000 0.550 654 R CB -1.302 29.029 30.300 0.051 0.000 1.568 654 R HN 0.384 nan 8.270 nan 0.000 0.549 655 P HA 0.027 nan 4.420 nan 0.000 0.271 655 P C 0.442 177.815 177.300 0.122 0.000 1.218 655 P CA 0.135 63.307 63.100 0.120 0.000 0.780 655 P CB 0.698 32.515 31.700 0.194 0.000 0.901 656 T N -0.624 113.994 114.554 0.107 0.000 2.847 656 T HA 0.165 4.540 4.350 0.042 0.000 0.279 656 T C 1.199 176.000 174.700 0.169 0.000 0.984 656 T CA -0.237 61.939 62.100 0.126 0.000 0.988 656 T CB 0.214 69.129 68.868 0.078 0.000 1.040 656 T HN 0.480 nan 8.240 nan 0.000 0.528 657 Y N 0.367 120.725 120.300 0.096 0.000 2.207 657 Y HA -0.060 4.515 4.550 0.041 0.000 0.287 657 Y C 2.112 178.112 175.900 0.167 0.000 1.156 657 Y CA 1.615 59.797 58.100 0.137 0.000 1.182 657 Y CB -0.778 37.729 38.460 0.078 0.000 0.979 657 Y HN 0.753 nan 8.280 nan 0.000 0.521 658 E N 0.503 120.254 120.200 -0.748 0.000 2.150 658 E HA -0.162 4.213 4.350 0.042 0.000 0.193 658 E C 1.970 178.472 176.600 -0.163 0.000 0.985 658 E CA 1.459 57.514 56.400 -0.574 0.000 0.814 658 E CB -0.083 29.268 29.700 -0.581 0.000 0.752 658 E HN 0.726 nan 8.360 nan 0.000 0.466 659 E N -0.112 120.049 120.200 -0.065 0.000 2.076 659 E HA -0.158 4.217 4.350 0.042 0.000 0.190 659 E C 1.792 178.424 176.600 0.054 0.000 0.979 659 E CA 0.595 56.998 56.400 0.005 0.000 0.807 659 E CB -0.143 29.576 29.700 0.030 0.000 0.761 659 E HN 0.257 nan 8.360 nan 0.000 0.454 660 Y N 1.673 121.999 120.300 0.044 0.000 2.165 660 Y HA -0.204 4.371 4.550 0.043 0.000 0.286 660 Y C 1.878 177.846 175.900 0.113 0.000 1.155 660 Y CA 1.470 59.623 58.100 0.088 0.000 1.164 660 Y CB -0.095 38.443 38.460 0.129 0.000 0.978 660 Y HN -0.058 nan 8.280 nan 0.000 0.513 661 L N -0.196 121.123 121.223 0.160 0.000 2.217 661 L HA 0.126 4.491 4.340 0.042 0.000 0.211 661 L C 1.085 178.005 176.870 0.084 0.000 1.107 661 L CA 0.542 55.487 54.840 0.175 0.000 0.783 661 L CB -1.086 41.160 42.059 0.312 0.000 0.919 661 L HN 0.456 nan 8.230 nan 0.000 0.442 662 G N -0.129 108.681 108.800 0.016 0.000 2.862 662 G HA2 -0.241 3.744 3.960 0.042 0.000 0.686 662 G HA3 -0.241 3.744 3.960 0.042 0.000 0.686 662 G C 0.663 175.576 174.900 0.020 0.000 1.134 662 G CA -0.113 44.987 45.100 -0.000 0.000 0.791 662 G HN 0.220 nan 8.290 nan 0.000 0.592 663 T N -0.886 113.667 114.554 -0.003 0.000 2.778 663 T HA -0.135 4.240 4.350 0.042 0.000 0.269 663 T C 1.687 176.397 174.700 0.016 0.000 1.050 663 T CA 2.050 64.148 62.100 -0.003 0.000 1.137 663 T CB -0.124 68.738 68.868 -0.010 0.000 0.860 663 T HN 0.739 nan 8.240 nan 0.000 0.468 664 E N 0.040 120.257 120.200 0.027 0.000 2.021 664 E HA -0.201 4.174 4.350 0.042 0.000 0.200 664 E C 1.991 178.646 176.600 0.091 0.000 1.015 664 E CA 1.606 58.030 56.400 0.039 0.000 0.824 664 E CB -0.315 29.399 29.700 0.023 0.000 0.762 664 E HN 0.617 nan 8.360 nan 0.000 0.454 665 Y N 1.040 121.312 120.300 -0.045 0.000 2.293 665 Y HA -0.153 4.424 4.550 0.046 0.000 0.291 665 Y C 2.041 177.916 175.900 -0.041 0.000 1.137 665 Y CA 0.727 58.799 58.100 -0.047 0.000 1.202 665 Y CB -0.381 38.056 38.460 -0.039 0.000 0.990 665 Y HN -0.121 nan 8.280 nan 0.000 0.537 666 V N 0.126 120.002 119.914 -0.062 0.000 2.407 666 V HA -0.323 3.822 4.120 0.042 0.000 0.248 666 V C 2.507 178.539 176.094 -0.104 0.000 1.055 666 V CA 2.476 64.708 62.300 -0.114 0.000 1.049 666 V CB -1.483 30.344 31.823 0.006 0.000 0.662 666 V HN 0.627 nan 8.190 nan 0.000 0.455 667 T N -1.018 113.509 114.554 -0.044 0.000 2.777 667 T HA -0.095 4.280 4.350 0.042 0.000 0.266 667 T C 2.018 176.680 174.700 -0.063 0.000 1.040 667 T CA 1.313 63.393 62.100 -0.033 0.000 1.141 667 T CB -0.542 68.321 68.868 -0.008 0.000 0.868 667 T HN 0.460 nan 8.240 nan 0.000 0.444 668 A N 2.166 124.958 122.820 -0.048 0.000 1.884 668 A HA -0.061 4.284 4.320 0.042 0.000 0.219 668 A C 2.418 179.932 177.584 -0.116 0.000 1.197 668 A CA 1.995 54.012 52.037 -0.033 0.000 0.637 668 A CB -1.074 17.978 19.000 0.086 0.000 0.827 668 A HN 0.617 nan 8.150 nan 0.000 0.450 669 I N -0.426 119.973 120.570 -0.284 0.000 2.226 669 I HA -0.269 3.926 4.170 0.042 0.000 0.245 669 I C 2.981 178.898 176.117 -0.333 0.000 1.100 669 I CA 1.035 62.070 61.300 -0.442 0.000 1.374 669 I CB -0.461 36.929 38.000 -1.018 0.000 1.057 669 I HN 0.374 nan 8.210 nan 0.000 0.413 670 A N 1.173 123.839 122.820 -0.256 0.000 1.883 670 A HA -0.231 4.114 4.320 0.042 0.000 0.217 670 A C 2.135 179.705 177.584 -0.024 0.000 1.186 670 A CA 1.987 53.988 52.037 -0.061 0.000 0.624 670 A CB -0.782 18.233 19.000 0.024 0.000 0.822 670 A HN 0.434 nan 8.150 nan 0.000 0.444 671 N N -0.371 118.309 118.700 -0.033 0.000 2.104 671 N HA -0.155 4.610 4.740 0.042 0.000 0.190 671 N C 1.642 177.154 175.510 0.003 0.000 1.024 671 N CA 1.656 54.701 53.050 -0.009 0.000 0.853 671 N CB -0.425 38.053 38.487 -0.014 0.000 1.008 671 N HN 0.434 nan 8.380 nan 0.000 0.424 672 L N 1.957 123.171 121.223 -0.015 0.000 2.109 672 L HA -0.024 4.341 4.340 0.042 0.000 0.207 672 L C 1.833 178.748 176.870 0.074 0.000 1.086 672 L CA 1.614 56.464 54.840 0.017 0.000 0.760 672 L CB -0.281 41.760 42.059 -0.029 0.000 0.910 672 L HN -0.100 nan 8.230 nan 0.000 0.437 673 K N -0.045 120.380 120.400 0.042 0.000 2.283 673 K HA -0.096 4.249 4.320 0.042 0.000 0.202 673 K C 1.872 178.523 176.600 0.084 0.000 1.048 673 K CA 0.649 56.983 56.287 0.078 0.000 0.948 673 K CB -0.106 32.434 32.500 0.066 0.000 0.742 673 K HN 0.447 nan 8.250 nan 0.000 0.458 674 K N 0.246 120.685 120.400 0.065 0.000 2.209 674 K HA -0.102 4.243 4.320 0.042 0.000 0.204 674 K C 2.175 178.814 176.600 0.065 0.000 1.048 674 K CA 0.887 57.207 56.287 0.056 0.000 0.940 674 K CB -0.172 32.352 32.500 0.041 0.000 0.729 674 K HN 0.127 nan 8.250 nan 0.000 0.451 675 c N 0.788 119.447 118.600 0.098 0.000 2.476 675 c HA 0.008 4.603 4.570 0.042 0.000 0.278 675 c C 1.899 176.052 174.090 0.106 0.000 1.274 675 c CA 0.163 56.559 56.329 0.112 0.000 1.713 675 c CB -0.327 42.307 42.510 0.206 0.000 2.039 675 c HN 0.339 nan 8.230 nan 0.000 0.484 682 E N -1.074 119.142 120.200 0.026 0.000 2.331 682 E HA 0.889 5.264 4.350 0.042 0.000 0.275 682 E C 0.070 176.665 176.600 -0.009 0.000 0.895 682 E CA -0.105 56.303 56.400 0.013 0.000 0.753 682 E CB 2.716 32.426 29.700 0.017 0.000 1.216 682 E HN -0.039 nan 8.360 nan 0.000 0.434 683 A N 1.991 124.792 122.820 -0.032 0.000 3.556 683 A HA 0.225 4.570 4.320 0.042 0.000 0.182 683 A C -0.256 177.288 177.584 -0.067 0.000 1.301 683 A CA 0.169 52.180 52.037 -0.042 0.000 1.202 683 A CB -0.853 18.124 19.000 -0.039 0.000 0.862 683 A HN 2.180 nan 8.150 nan 0.000 0.409 684 c N -0.459 118.080 118.600 -0.102 0.000 1.642 684 c HA 0.409 5.004 4.570 0.042 0.000 0.221 684 c C 0.943 174.896 174.090 -0.229 0.000 0.463 684 c CA -0.436 55.809 56.329 -0.141 0.000 2.325 684 c CB -2.118 40.344 42.510 -0.079 0.000 2.464 684 c HN 2.477 nan 8.230 nan 0.000 0.769 685 A N 3.844 126.402 122.820 -0.436 0.000 1.992 685 A HA 0.410 4.755 4.320 0.042 0.000 0.203 685 A C 0.384 177.354 177.584 -1.023 0.000 1.420 685 A CA 1.491 53.110 52.037 -0.697 0.000 1.302 685 A CB -0.720 17.823 19.000 -0.762 0.000 0.726 685 A HN 1.334 nan 8.150 nan 0.000 0.565 686 F N 0.000 119.935 119.950 -0.024 0.000 2.286 686 F HA 0.000 4.552 4.527 0.041 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574