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 2dwh_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 EAcA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.878 175.900 -0.037 0.000 1.272 342 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 342 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 343 T N 1.454 116.201 114.554 0.322 0.000 3.215 343 T HA 0.305 4.684 4.350 0.048 0.000 0.271 343 T C -0.174 174.726 174.700 0.333 0.000 1.012 343 T CA -0.134 62.244 62.100 0.463 0.000 0.899 343 T CB -0.148 68.873 68.868 0.255 0.000 1.089 343 T HN 0.144 nan 8.240 nan 0.000 0.552 344 R N 0.622 121.307 120.500 0.309 0.000 2.589 344 R HA 0.694 5.063 4.340 0.048 0.000 0.293 344 R C -1.588 174.801 176.300 0.150 0.000 0.963 344 R CA -0.456 55.734 56.100 0.151 0.000 0.905 344 R CB 1.521 31.874 30.300 0.088 0.000 1.144 344 R HN 0.085 nan 8.270 nan 0.000 0.459 345 V N 4.776 124.711 119.914 0.034 0.000 2.459 345 V HA 0.341 4.489 4.120 0.048 0.000 0.295 345 V C -0.564 175.550 176.094 0.032 0.000 1.029 345 V CA -0.754 61.572 62.300 0.043 0.000 0.874 345 V CB 1.978 33.832 31.823 0.052 0.000 0.985 345 V HN 0.557 nan 8.190 nan 0.000 0.438 346 V N 4.775 124.718 119.914 0.048 0.000 2.318 346 V HA 0.294 4.443 4.120 0.048 0.000 0.271 346 V C -0.201 175.942 176.094 0.081 0.000 1.030 346 V CA -0.551 61.770 62.300 0.036 0.000 0.844 346 V CB 1.127 32.949 31.823 -0.002 0.000 1.015 346 V HN 0.830 nan 8.190 nan 0.000 0.460 347 W N 4.957 126.205 121.300 -0.087 0.000 2.313 347 W HA 0.408 5.096 4.660 0.046 0.000 0.328 347 W C -0.294 176.215 176.519 -0.017 0.000 1.197 347 W CA -0.586 56.744 57.345 -0.025 0.000 1.235 347 W CB 1.747 31.206 29.460 -0.002 0.000 1.158 347 W HN 0.551 nan 8.180 nan 0.000 0.578 348 c N 5.518 124.002 118.600 -0.193 0.000 2.264 348 c HA 0.732 5.330 4.570 0.048 0.000 0.324 348 c C 0.305 174.416 174.090 0.035 0.000 1.267 348 c CA -0.306 55.975 56.329 -0.080 0.000 1.618 348 c CB -0.796 41.609 42.510 -0.176 0.000 2.278 348 c HN 0.581 nan 8.230 nan 0.000 0.499 349 A N 5.010 127.894 122.820 0.106 0.000 2.306 349 A HA 0.718 5.066 4.320 0.048 0.000 0.314 349 A C -0.648 176.950 177.584 0.023 0.000 1.164 349 A CA -0.333 51.775 52.037 0.119 0.000 0.822 349 A CB 0.827 19.909 19.000 0.136 0.000 1.130 349 A HN 0.803 nan 8.150 nan 0.000 0.496 350 V N 2.375 122.294 119.914 0.008 0.000 2.313 350 V HA 0.648 4.797 4.120 0.048 0.000 0.278 350 V C 0.724 176.784 176.094 -0.057 0.000 1.017 350 V CA 0.809 63.080 62.300 -0.048 0.000 0.823 350 V CB -0.024 31.755 31.823 -0.073 0.000 1.010 350 V HN 1.984 nan 8.190 nan 0.000 0.443 351 G N 7.306 116.068 108.800 -0.065 0.000 2.730 351 G HA2 -0.092 3.897 3.960 0.048 0.000 0.686 351 G HA3 -0.092 3.897 3.960 0.048 0.000 0.686 351 G C -1.582 173.300 174.900 -0.029 0.000 1.343 351 G CA -0.232 44.826 45.100 -0.069 0.000 0.826 351 G HN 0.505 nan 8.290 nan 0.000 0.582 352 P HA -0.117 nan 4.420 nan 0.000 0.215 352 P C 1.286 178.593 177.300 0.011 0.000 1.153 352 P CA 1.985 65.081 63.100 -0.008 0.000 0.853 352 P CB 0.076 31.767 31.700 -0.014 0.000 0.788 353 E N 0.149 120.357 120.200 0.014 0.000 2.106 353 E HA -0.149 4.229 4.350 0.048 0.000 0.192 353 E C 2.158 178.792 176.600 0.057 0.000 0.984 353 E CA 0.798 57.221 56.400 0.038 0.000 0.806 353 E CB -0.254 29.474 29.700 0.047 0.000 0.750 353 E HN 0.440 nan 8.360 nan 0.000 0.458 354 E N 0.719 120.952 120.200 0.056 0.000 2.208 354 E HA -0.174 4.205 4.350 0.048 0.000 0.193 354 E C 2.119 178.774 176.600 0.091 0.000 0.988 354 E CA 0.452 56.902 56.400 0.083 0.000 0.828 354 E CB 0.055 29.805 29.700 0.083 0.000 0.763 354 E HN 0.234 nan 8.360 nan 0.000 0.478 355 Q N 1.209 121.046 119.800 0.063 0.000 2.172 355 Q HA -0.199 4.169 4.340 0.048 0.000 0.200 355 Q C 2.032 178.062 176.000 0.051 0.000 0.964 355 Q CA 1.295 57.132 55.803 0.057 0.000 0.855 355 Q CB 0.116 28.871 28.738 0.029 0.000 0.918 355 Q HN -0.052 nan 8.270 nan 0.000 0.444 356 K N 1.240 121.669 120.400 0.048 0.000 2.025 356 K HA -0.174 4.175 4.320 0.048 0.000 0.207 356 K C 1.961 178.597 176.600 0.058 0.000 1.049 356 K CA 1.828 58.141 56.287 0.042 0.000 0.933 356 K CB -0.218 32.308 32.500 0.042 0.000 0.714 356 K HN 0.045 nan 8.250 nan 0.000 0.438 357 K N -0.165 120.291 120.400 0.094 0.000 2.147 357 K HA -0.142 4.206 4.320 0.048 0.000 0.205 357 K C 2.135 178.828 176.600 0.155 0.000 1.049 357 K CA 1.451 57.824 56.287 0.143 0.000 0.936 357 K CB -0.396 32.201 32.500 0.162 0.000 0.722 357 K HN 0.365 nan 8.250 nan 0.000 0.446 358 c N 1.275 119.962 118.600 0.145 0.000 2.476 358 c HA -0.017 4.582 4.570 0.048 0.000 0.278 358 c C 2.557 176.668 174.090 0.036 0.000 1.274 358 c CA 0.830 57.261 56.329 0.171 0.000 1.713 358 c CB -0.666 41.947 42.510 0.171 0.000 2.039 358 c HN 0.551 nan 8.230 nan 0.000 0.484 359 Q N -0.191 119.608 119.800 -0.001 0.000 2.135 359 Q HA -0.271 4.098 4.340 0.048 0.000 0.204 359 Q C 2.323 178.251 176.000 -0.122 0.000 0.981 359 Q CA 1.884 57.652 55.803 -0.057 0.000 0.856 359 Q CB -0.260 28.458 28.738 -0.034 0.000 0.902 359 Q HN 0.746 nan 8.270 nan 0.000 0.425 360 Q N -0.648 119.072 119.800 -0.134 0.000 2.050 360 Q HA -0.196 4.173 4.340 0.048 0.000 0.202 360 Q C 1.810 177.461 176.000 -0.583 0.000 0.980 360 Q CA 1.247 56.879 55.803 -0.287 0.000 0.840 360 Q CB -0.242 28.363 28.738 -0.220 0.000 0.898 360 Q HN 0.478 nan 8.270 nan 0.000 0.424 361 W N 0.954 121.748 121.300 -0.843 0.000 2.358 361 W HA -0.161 4.528 4.660 0.049 0.000 0.303 361 W C 2.466 178.633 176.519 -0.587 0.000 1.208 361 W CA 1.553 58.292 57.345 -1.009 0.000 1.274 361 W CB -0.825 28.333 29.460 -0.503 0.000 1.138 361 W HN 0.011 nan 8.180 nan 0.000 0.515 362 S N -0.143 115.333 115.700 -0.374 0.000 2.356 362 S HA -0.311 4.187 4.470 0.048 0.000 0.223 362 S C 2.021 176.466 174.600 -0.258 0.000 1.032 362 S CA 1.959 59.931 58.200 -0.380 0.000 1.005 362 S CB -0.701 62.344 63.200 -0.258 0.000 0.867 362 S HN 0.563 nan 8.310 nan 0.000 0.449 363 Q N -0.096 119.569 119.800 -0.225 0.000 2.061 363 Q HA -0.159 4.209 4.340 0.048 0.000 0.204 363 Q C 2.096 178.010 176.000 -0.144 0.000 0.984 363 Q CA 1.642 57.348 55.803 -0.162 0.000 0.846 363 Q CB -0.269 28.379 28.738 -0.150 0.000 0.902 363 Q HN 0.482 nan 8.270 nan 0.000 0.421 364 Q N 0.002 119.666 119.800 -0.227 0.000 2.369 364 Q HA -0.059 4.310 4.340 0.048 0.000 0.206 364 Q C 1.888 177.936 176.000 0.079 0.000 0.963 364 Q CA 1.366 57.100 55.803 -0.115 0.000 0.894 364 Q CB 0.301 28.849 28.738 -0.316 0.000 0.965 364 Q HN 0.529 nan 8.270 nan 0.000 0.475 365 S N -1.639 114.058 115.700 -0.005 0.000 2.556 365 S HA 0.258 4.756 4.470 0.048 0.000 0.216 365 S C 1.252 175.877 174.600 0.042 0.000 0.970 365 S CA 0.321 58.583 58.200 0.103 0.000 0.912 365 S CB 0.350 63.540 63.200 -0.017 0.000 0.790 365 S HN 0.364 nan 8.310 nan 0.000 0.504 366 G N 1.306 110.106 108.800 -0.001 0.000 2.295 366 G HA2 -0.263 3.726 3.960 0.048 0.000 0.287 366 G HA3 -0.263 3.726 3.960 0.048 0.000 0.287 366 G C 0.325 175.215 174.900 -0.017 0.000 1.055 366 G CA 0.287 45.387 45.100 -0.000 0.000 0.922 366 G HN 0.553 nan 8.290 nan 0.000 0.503 367 Q N -2.296 117.467 119.800 -0.060 0.000 2.385 367 Q HA -0.169 4.200 4.340 0.048 0.000 0.215 367 Q C 1.518 177.483 176.000 -0.058 0.000 0.671 367 Q CA 1.697 57.461 55.803 -0.066 0.000 1.335 367 Q CB -1.713 27.007 28.738 -0.030 0.000 1.425 367 Q HN 0.640 nan 8.270 nan 0.000 0.781 368 N N -0.724 117.947 118.700 -0.048 0.000 2.364 368 N HA -0.010 4.759 4.740 0.048 0.000 0.183 368 N C -0.108 175.345 175.510 -0.096 0.000 1.022 368 N CA 1.118 54.158 53.050 -0.017 0.000 0.883 368 N CB 0.419 38.936 38.487 0.049 0.000 0.965 368 N HN 0.150 nan 8.380 nan 0.000 0.438 369 V N 0.385 120.158 119.914 -0.236 0.000 2.569 369 V HA 0.309 4.457 4.120 0.048 0.000 0.301 369 V C -0.093 175.788 176.094 -0.355 0.000 1.044 369 V CA -0.790 61.279 62.300 -0.386 0.000 0.874 369 V CB 1.865 33.142 31.823 -0.911 0.000 1.002 369 V HN 0.144 nan 8.190 nan 0.000 0.424 370 T N 1.060 115.491 114.554 -0.205 0.000 2.940 370 T HA 0.719 5.097 4.350 0.048 0.000 0.288 370 T C -0.307 174.350 174.700 -0.073 0.000 1.045 370 T CA -0.657 61.359 62.100 -0.140 0.000 1.018 370 T CB 1.776 70.596 68.868 -0.079 0.000 1.151 370 T HN 0.636 nan 8.240 nan 0.000 0.529 371 c N 1.084 119.660 118.600 -0.039 0.000 2.454 371 c HA 0.987 5.586 4.570 0.048 0.000 0.336 371 c C 0.502 174.603 174.090 0.018 0.000 1.189 371 c CA -0.739 55.606 56.329 0.027 0.000 1.877 371 c CB 0.533 43.066 42.510 0.038 0.000 2.348 371 c HN 1.231 nan 8.230 nan 0.000 0.508 372 A N 1.301 124.141 122.820 0.034 0.000 2.414 372 A HA 0.885 5.233 4.320 0.048 0.000 0.306 372 A C -0.484 177.105 177.584 0.008 0.000 1.054 372 A CA -0.221 51.818 52.037 0.003 0.000 0.724 372 A CB 1.147 20.136 19.000 -0.018 0.000 1.267 372 A HN 0.832 nan 8.150 nan 0.000 0.418 373 T N 0.731 115.280 114.554 -0.009 0.000 2.887 373 T HA 0.814 5.192 4.350 0.048 0.000 0.288 373 T C -0.211 174.469 174.700 -0.033 0.000 1.021 373 T CA 0.134 62.227 62.100 -0.012 0.000 1.000 373 T CB 1.759 70.623 68.868 -0.007 0.000 1.034 373 T HN 1.577 nan 8.240 nan 0.000 0.467 374 A N 0.768 123.562 122.820 -0.044 0.000 2.566 374 A HA 0.745 5.094 4.320 0.048 0.000 0.292 374 A C 0.726 178.268 177.584 -0.069 0.000 1.112 374 A CA -0.660 51.341 52.037 -0.060 0.000 0.707 374 A CB 1.251 20.204 19.000 -0.078 0.000 1.302 374 A HN 0.638 nan 8.150 nan 0.000 0.409 375 S N -0.372 115.283 115.700 -0.075 0.000 2.478 375 S HA 0.172 4.670 4.470 0.048 0.000 0.222 375 S C 0.750 175.283 174.600 -0.111 0.000 1.008 375 S CA 1.190 59.338 58.200 -0.086 0.000 0.928 375 S CB -0.081 63.075 63.200 -0.073 0.000 0.781 375 S HN 1.274 nan 8.310 nan 0.000 0.518 376 T N -2.570 111.916 114.554 -0.113 0.000 2.883 376 T HA 0.358 4.736 4.350 0.048 0.000 0.301 376 T C 0.777 175.372 174.700 -0.176 0.000 1.158 376 T CA -0.561 61.458 62.100 -0.136 0.000 1.007 376 T CB 1.298 70.100 68.868 -0.110 0.000 1.186 376 T HN -0.196 nan 8.240 nan 0.000 0.499 377 T N 1.119 115.519 114.554 -0.256 0.000 2.720 377 T HA -0.118 4.260 4.350 0.048 0.000 0.268 377 T C 1.384 175.877 174.700 -0.344 0.000 1.037 377 T CA 1.810 63.669 62.100 -0.402 0.000 1.144 377 T CB -0.546 67.795 68.868 -0.878 0.000 0.864 377 T HN 0.705 nan 8.240 nan 0.000 0.444 378 D N 1.272 121.506 120.400 -0.276 0.000 2.178 378 D HA -0.098 4.571 4.640 0.048 0.000 0.201 378 D C 1.859 178.077 176.300 -0.136 0.000 0.980 378 D CA 0.922 54.818 54.000 -0.174 0.000 0.842 378 D CB -0.296 40.443 40.800 -0.102 0.000 0.948 378 D HN 0.371 nan 8.370 nan 0.000 0.472 379 D N 0.053 120.376 120.400 -0.128 0.000 2.149 379 D HA -0.078 4.591 4.640 0.048 0.000 0.201 379 D C 2.133 178.365 176.300 -0.113 0.000 0.972 379 D CA 0.367 54.305 54.000 -0.103 0.000 0.835 379 D CB -0.310 40.436 40.800 -0.089 0.000 0.966 379 D HN 0.175 nan 8.370 nan 0.000 0.476 380 c N 0.595 119.112 118.600 -0.139 0.000 2.425 380 c HA -0.068 4.531 4.570 0.048 0.000 0.277 380 c C 2.824 176.824 174.090 -0.150 0.000 1.280 380 c CA 0.139 56.382 56.329 -0.145 0.000 1.744 380 c CB -0.923 41.486 42.510 -0.169 0.000 1.989 380 c HN 0.325 nan 8.230 nan 0.000 0.491 381 I N -0.277 120.200 120.570 -0.155 0.000 2.439 381 I HA -0.130 4.068 4.170 0.048 0.000 0.251 381 I C 2.333 178.383 176.117 -0.110 0.000 1.139 381 I CA 1.115 62.332 61.300 -0.138 0.000 1.438 381 I CB -0.362 37.558 38.000 -0.132 0.000 1.085 381 I HN 0.120 nan 8.210 nan 0.000 0.427 382 V N 1.040 120.895 119.914 -0.099 0.000 2.427 382 V HA -0.244 3.905 4.120 0.048 0.000 0.248 382 V C 2.374 178.422 176.094 -0.077 0.000 1.051 382 V CA 1.515 63.767 62.300 -0.080 0.000 1.048 382 V CB -0.383 31.398 31.823 -0.070 0.000 0.666 382 V HN 0.370 nan 8.190 nan 0.000 0.456 383 L N -0.486 120.688 121.223 -0.083 0.000 2.046 383 L HA -0.151 4.218 4.340 0.048 0.000 0.208 383 L C 2.459 179.280 176.870 -0.081 0.000 1.077 383 L CA 1.205 55.999 54.840 -0.077 0.000 0.747 383 L CB -0.598 41.412 42.059 -0.080 0.000 0.896 383 L HN 0.226 nan 8.230 nan 0.000 0.432 384 V N 0.051 119.906 119.914 -0.098 0.000 2.358 384 V HA -0.267 3.882 4.120 0.048 0.000 0.246 384 V C 2.388 178.434 176.094 -0.079 0.000 1.047 384 V CA 1.433 63.673 62.300 -0.099 0.000 1.035 384 V CB -0.343 31.405 31.823 -0.125 0.000 0.658 384 V HN 0.350 nan 8.190 nan 0.000 0.452 385 L N -0.508 120.669 121.223 -0.077 0.000 2.083 385 L HA -0.166 4.203 4.340 0.048 0.000 0.209 385 L C 2.568 179.405 176.870 -0.055 0.000 1.083 385 L CA 1.584 56.385 54.840 -0.065 0.000 0.752 385 L CB -0.596 41.424 42.059 -0.066 0.000 0.899 385 L HN 0.278 nan 8.230 nan 0.000 0.433 386 K N -0.284 120.083 120.400 -0.056 0.000 2.211 386 K HA -0.037 4.311 4.320 0.048 0.000 0.203 386 K C 1.399 177.970 176.600 -0.047 0.000 1.050 386 K CA 0.882 57.140 56.287 -0.048 0.000 0.945 386 K CB -0.003 32.468 32.500 -0.048 0.000 0.732 386 K HN 0.487 nan 8.250 nan 0.000 0.451 387 G N 1.183 109.952 108.800 -0.052 0.000 2.179 387 G HA2 -0.251 3.737 3.960 0.048 0.000 0.220 387 G HA3 -0.251 3.737 3.960 0.048 0.000 0.220 387 G C 0.510 175.379 174.900 -0.052 0.000 0.990 387 G CA 0.296 45.365 45.100 -0.051 0.000 0.646 387 G HN 0.378 nan 8.290 nan 0.000 0.517 388 E N 0.188 120.357 120.200 -0.053 0.000 2.427 388 E HA 0.472 4.851 4.350 0.048 0.000 0.196 388 E C 1.160 177.729 176.600 -0.051 0.000 1.028 388 E CA 0.787 57.158 56.400 -0.050 0.000 0.864 388 E CB 0.274 29.946 29.700 -0.047 0.000 0.813 388 E HN 0.886 nan 8.360 nan 0.000 0.514 389 A N 0.121 122.903 122.820 -0.062 0.000 2.475 389 A HA 0.316 4.665 4.320 0.048 0.000 0.301 389 A C -0.457 177.079 177.584 -0.081 0.000 1.059 389 A CA -0.787 51.206 52.037 -0.073 0.000 0.710 389 A CB 1.449 20.389 19.000 -0.099 0.000 1.288 389 A HN -0.118 nan 8.150 nan 0.000 0.408 390 D N 0.312 120.665 120.400 -0.079 0.000 2.290 390 D HA 0.381 5.050 4.640 0.048 0.000 0.224 390 D C 0.924 177.135 176.300 -0.149 0.000 0.967 390 D CA 1.792 55.753 54.000 -0.066 0.000 0.893 390 D CB 0.465 41.270 40.800 0.007 0.000 1.037 390 D HN 0.778 nan 8.370 nan 0.000 0.477 391 A N -0.056 122.585 122.820 -0.298 0.000 2.533 391 A HA 0.790 5.139 4.320 0.048 0.000 0.293 391 A C -1.660 175.316 177.584 -1.013 0.000 1.228 391 A CA -0.643 51.080 52.037 -0.523 0.000 0.689 391 A CB 1.531 20.260 19.000 -0.451 0.000 1.303 391 A HN 0.232 nan 8.150 nan 0.000 0.444 392 L N -2.130 118.485 121.223 -1.014 0.000 2.789 392 L HA 0.558 4.927 4.340 0.048 0.000 0.254 392 L C -1.282 175.386 176.870 -0.336 0.000 0.952 392 L CA -0.883 53.397 54.840 -0.933 0.000 0.942 392 L CB 1.404 43.145 42.059 -0.532 0.000 1.502 392 L HN 0.678 nan 8.230 nan 0.000 0.425 393 N N 1.827 120.499 118.700 -0.047 0.000 2.514 393 N HA 0.742 5.511 4.740 0.048 0.000 0.277 393 N C -1.437 174.107 175.510 0.057 0.000 1.126 393 N CA 0.002 53.124 53.050 0.119 0.000 0.978 393 N CB 0.959 39.533 38.487 0.145 0.000 1.106 393 N HN 0.723 nan 8.380 nan 0.000 0.461 394 L N 1.371 122.649 121.223 0.092 0.000 2.409 394 L HA 0.338 4.706 4.340 0.048 0.000 0.262 394 L C -0.506 176.340 176.870 -0.040 0.000 0.992 394 L CA -1.217 53.657 54.840 0.057 0.000 0.817 394 L CB 1.980 44.098 42.059 0.098 0.000 1.350 394 L HN 0.611 nan 8.230 nan 0.000 0.411 395 D N 0.968 121.196 120.400 -0.287 0.000 2.357 395 D HA 0.141 4.810 4.640 0.048 0.000 0.242 395 D C 1.320 177.668 176.300 0.079 0.000 1.153 395 D CA 0.535 54.218 54.000 -0.529 0.000 0.918 395 D CB 1.793 42.300 40.800 -0.488 0.000 1.181 395 D HN 0.601 nan 8.370 nan 0.000 0.435 396 G N 1.672 110.649 108.800 0.296 0.000 2.475 396 G HA2 -0.245 3.743 3.960 0.048 0.000 0.220 396 G HA3 -0.245 3.743 3.960 0.048 0.000 0.220 396 G C 1.378 176.510 174.900 0.386 0.000 1.125 396 G CA 0.831 46.176 45.100 0.409 0.000 0.755 396 G HN 0.633 nan 8.290 nan 0.000 0.565 397 G N -0.241 108.685 108.800 0.209 0.000 2.422 397 G HA2 -0.171 3.817 3.960 0.048 0.000 0.218 397 G HA3 -0.171 3.817 3.960 0.048 0.000 0.218 397 G C 1.568 176.501 174.900 0.054 0.000 1.146 397 G CA 0.940 46.080 45.100 0.065 0.000 0.769 397 G HN 0.448 nan 8.290 nan 0.000 0.547 398 Y N 0.370 120.744 120.300 0.124 0.000 2.395 398 Y HA 0.240 4.820 4.550 0.050 0.000 0.293 398 Y C 2.623 178.558 175.900 0.058 0.000 1.123 398 Y CA -0.449 57.689 58.100 0.063 0.000 1.227 398 Y CB -0.223 38.240 38.460 0.005 0.000 1.012 398 Y HN 0.138 nan 8.280 nan 0.000 0.552 399 I N -1.293 119.430 120.570 0.255 0.000 2.286 399 I HA -0.352 3.846 4.170 0.048 0.000 0.248 399 I C 2.237 178.426 176.117 0.119 0.000 1.115 399 I CA 1.472 62.883 61.300 0.185 0.000 1.392 399 I CB -0.451 37.720 38.000 0.285 0.000 1.065 399 I HN 0.178 nan 8.210 nan 0.000 0.418 400 Y N 1.965 122.317 120.300 0.085 0.000 2.097 400 Y HA -0.321 4.259 4.550 0.050 0.000 0.282 400 Y C 2.725 178.549 175.900 -0.127 0.000 1.152 400 Y CA 2.335 60.450 58.100 0.026 0.000 1.136 400 Y CB -0.762 37.703 38.460 0.008 0.000 0.975 400 Y HN 0.058 nan 8.280 nan 0.000 0.498 401 T N 0.842 115.386 114.554 -0.015 0.000 2.622 401 T HA -0.268 4.110 4.350 0.048 0.000 0.266 401 T C 2.122 176.688 174.700 -0.224 0.000 1.047 401 T CA 2.014 64.056 62.100 -0.097 0.000 1.159 401 T CB -1.060 67.853 68.868 0.076 0.000 0.863 401 T HN 0.504 nan 8.240 nan 0.000 0.422 402 A N 1.472 124.197 122.820 -0.158 0.000 1.892 402 A HA 0.013 4.362 4.320 0.048 0.000 0.218 402 A C 2.661 180.043 177.584 -0.337 0.000 1.188 402 A CA 2.166 54.089 52.037 -0.189 0.000 0.631 402 A CB -1.567 17.363 19.000 -0.116 0.000 0.822 402 A HN 0.543 nan 8.150 nan 0.000 0.447 403 G N -0.252 108.201 108.800 -0.577 0.000 2.505 403 G HA2 -0.309 3.680 3.960 0.048 0.000 0.220 403 G HA3 -0.309 3.680 3.960 0.048 0.000 0.220 403 G C 1.628 175.955 174.900 -0.956 0.000 1.145 403 G CA 1.220 45.641 45.100 -1.133 0.000 0.761 403 G HN 0.604 nan 8.290 nan 0.000 0.571 404 K N -0.585 119.331 120.400 -0.806 0.000 2.211 404 K HA -0.027 4.322 4.320 0.048 0.000 0.203 404 K C 1.745 178.202 176.600 -0.238 0.000 1.050 404 K CA 0.769 56.807 56.287 -0.415 0.000 0.945 404 K CB -0.170 32.108 32.500 -0.371 0.000 0.732 404 K HN 0.316 nan 8.250 nan 0.000 0.451 405 c N 0.917 119.374 118.600 -0.238 0.000 2.480 405 c HA 0.225 4.824 4.570 0.048 0.000 0.317 405 c C 1.446 175.465 174.090 -0.118 0.000 1.300 405 c CA 0.122 56.363 56.329 -0.146 0.000 1.706 405 c CB -1.110 41.323 42.510 -0.129 0.000 1.840 405 c HN 0.770 nan 8.230 nan 0.000 0.596 406 G N 0.729 109.454 108.800 -0.124 0.000 2.179 406 G HA2 -0.227 3.762 3.960 0.048 0.000 0.260 406 G HA3 -0.227 3.762 3.960 0.048 0.000 0.260 406 G C 0.220 175.084 174.900 -0.059 0.000 0.977 406 G CA 0.019 45.080 45.100 -0.066 0.000 0.641 406 G HN 0.519 nan 8.290 nan 0.000 0.533 407 L N 0.279 121.443 121.223 -0.098 0.000 2.476 407 L HA 0.607 4.976 4.340 0.048 0.000 0.255 407 L C 1.074 177.923 176.870 -0.035 0.000 1.218 407 L CA -0.096 54.701 54.840 -0.072 0.000 0.819 407 L CB 1.094 43.096 42.059 -0.095 0.000 1.119 407 L HN 0.465 nan 8.230 nan 0.000 0.485 408 V N -1.492 118.416 119.914 -0.010 0.000 3.049 408 V HA 0.581 4.729 4.120 0.048 0.000 0.309 408 V C -2.708 173.387 176.094 0.001 0.000 1.148 408 V CA -2.031 60.286 62.300 0.029 0.000 0.990 408 V CB 1.765 33.616 31.823 0.046 0.000 1.039 408 V HN 0.549 nan 8.190 nan 0.000 0.430 409 P HA 0.348 nan 4.420 nan 0.000 0.275 409 P C 0.095 177.364 177.300 -0.052 0.000 1.227 409 P CA -0.012 63.023 63.100 -0.109 0.000 0.781 409 P CB 2.197 33.703 31.700 -0.323 0.000 0.906 410 V N 2.634 122.533 119.914 -0.025 0.000 2.948 410 V HA 0.222 4.371 4.120 0.048 0.000 0.234 410 V C 0.891 177.017 176.094 0.054 0.000 1.205 410 V CA 0.804 63.125 62.300 0.035 0.000 1.234 410 V CB -0.141 31.726 31.823 0.074 0.000 1.020 410 V HN 0.390 nan 8.190 nan 0.000 0.491 411 L N -0.729 120.540 121.223 0.076 0.000 2.415 411 L HA 0.860 5.229 4.340 0.048 0.000 0.256 411 L C -0.832 176.106 176.870 0.114 0.000 1.010 411 L CA -0.522 54.383 54.840 0.108 0.000 0.826 411 L CB 2.177 44.332 42.059 0.160 0.000 1.405 411 L HN 0.180 nan 8.230 nan 0.000 0.410 412 A N 0.624 123.524 122.820 0.134 0.000 2.384 412 A HA 0.732 5.080 4.320 0.048 0.000 0.312 412 A C -0.959 176.719 177.584 0.157 0.000 1.113 412 A CA -0.597 51.548 52.037 0.181 0.000 0.779 412 A CB 1.256 20.412 19.000 0.261 0.000 1.307 412 A HN 0.717 nan 8.150 nan 0.000 0.436 413 E N 0.417 120.719 120.200 0.171 0.000 2.343 413 E HA 0.284 4.662 4.350 0.048 0.000 0.269 413 E C -0.798 175.811 176.600 0.014 0.000 1.047 413 E CA -0.183 56.248 56.400 0.051 0.000 0.874 413 E CB 0.891 30.628 29.700 0.062 0.000 1.033 413 E HN 0.589 nan 8.360 nan 0.000 0.409 414 N N 1.069 119.721 118.700 -0.081 0.000 2.430 414 N HA 0.154 4.922 4.740 0.048 0.000 0.290 414 N C -1.048 174.387 175.510 -0.126 0.000 1.063 414 N CA -0.593 52.417 53.050 -0.066 0.000 0.883 414 N CB 1.397 39.857 38.487 -0.045 0.000 1.465 414 N HN 0.398 nan 8.380 nan 0.000 0.493 415 R N 1.313 121.749 120.500 -0.107 0.000 2.608 415 R HA 0.354 4.723 4.340 0.048 0.000 0.255 415 R C -0.439 175.798 176.300 -0.105 0.000 1.086 415 R CA -0.867 55.154 56.100 -0.132 0.000 1.125 415 R CB 0.803 31.019 30.300 -0.139 0.000 1.193 415 R HN 0.324 nan 8.270 nan 0.000 0.553 416 K N 0.812 121.147 120.400 -0.109 0.000 2.368 416 K HA 0.169 4.517 4.320 0.048 0.000 0.282 416 K C -0.674 175.873 176.600 -0.089 0.000 1.035 416 K CA -0.438 55.796 56.287 -0.089 0.000 0.973 416 K CB 1.067 33.516 32.500 -0.086 0.000 0.957 416 K HN 0.750 nan 8.250 nan 0.000 0.474 417 S N 1.011 116.672 115.700 -0.065 0.000 2.634 417 S HA 0.261 4.759 4.470 0.048 0.000 0.296 417 S C 0.613 175.183 174.600 -0.050 0.000 1.104 417 S CA -0.498 57.664 58.200 -0.064 0.000 0.920 417 S CB 1.733 64.906 63.200 -0.045 0.000 1.111 417 S HN 0.653 nan 8.310 nan 0.000 0.493 418 S N 0.527 116.193 115.700 -0.058 0.000 2.439 418 S HA 0.211 4.709 4.470 0.048 0.000 0.224 418 S C 0.729 175.311 174.600 -0.031 0.000 1.029 418 S CA -0.003 58.169 58.200 -0.046 0.000 0.946 418 S CB -0.359 62.806 63.200 -0.058 0.000 0.797 418 S HN 0.722 nan 8.310 nan 0.000 0.504 419 K N 1.148 121.524 120.400 -0.040 0.000 2.118 419 K HA 0.148 4.496 4.320 0.048 0.000 0.264 419 K C -0.719 175.907 176.600 0.043 0.000 1.000 419 K CA -0.229 56.030 56.287 -0.046 0.000 0.929 419 K CB 0.090 32.516 32.500 -0.123 0.000 1.021 419 K HN 0.482 nan 8.250 nan 0.000 0.463 420 H N -0.057 118.994 119.070 -0.030 0.000 2.889 420 H HA -0.153 4.432 4.556 0.048 0.000 0.324 420 H C 0.952 176.264 175.328 -0.026 0.000 1.274 420 H CA 0.350 56.382 56.048 -0.026 0.000 1.176 420 H CB -0.888 28.858 29.762 -0.027 0.000 1.479 420 H HN 0.742 nan 8.280 nan 0.000 0.438 421 S N -1.313 114.438 115.700 0.086 0.000 2.348 421 S HA -0.179 4.320 4.470 0.048 0.000 0.219 421 S C 2.370 176.979 174.600 0.014 0.000 1.033 421 S CA 0.730 58.949 58.200 0.032 0.000 0.974 421 S CB -0.242 62.967 63.200 0.014 0.000 0.868 421 S HN 0.546 nan 8.310 nan 0.000 0.459 422 S N 2.435 118.145 115.700 0.017 0.000 2.407 422 S HA -0.083 4.416 4.470 0.048 0.000 0.235 422 S C 0.763 175.352 174.600 -0.017 0.000 1.036 422 S CA 0.722 58.922 58.200 0.001 0.000 1.013 422 S CB -1.140 62.064 63.200 0.007 0.000 0.820 422 S HN 0.485 nan 8.310 nan 0.000 0.476 423 L N 1.993 123.194 121.223 -0.037 0.000 2.395 423 L HA 0.417 4.785 4.340 0.048 0.000 0.269 423 L C 0.595 177.436 176.870 -0.048 0.000 1.133 423 L CA -0.547 54.255 54.840 -0.063 0.000 0.812 423 L CB 0.328 42.305 42.059 -0.137 0.000 1.125 423 L HN 0.048 nan 8.230 nan 0.000 0.452 424 D N -0.008 120.368 120.400 -0.041 0.000 2.354 424 D HA -0.044 4.624 4.640 0.048 0.000 0.238 424 D C 0.715 176.995 176.300 -0.033 0.000 1.250 424 D CA 0.023 54.005 54.000 -0.029 0.000 0.911 424 D CB 0.931 41.719 40.800 -0.020 0.000 1.163 424 D HN 0.608 nan 8.370 nan 0.000 0.456 425 c N 0.675 119.259 118.600 -0.026 0.000 2.486 425 c HA -0.041 4.558 4.570 0.048 0.000 0.279 425 c C 2.442 176.522 174.090 -0.018 0.000 1.302 425 c CA 0.349 56.661 56.329 -0.028 0.000 1.720 425 c CB -0.782 41.709 42.510 -0.033 0.000 2.030 425 c HN 0.514 nan 8.230 nan 0.000 0.490 426 V N 1.262 121.173 119.914 -0.006 0.000 2.759 426 V HA -0.117 4.032 4.120 0.048 0.000 0.256 426 V C 2.076 178.175 176.094 0.009 0.000 1.080 426 V CA 1.706 64.012 62.300 0.010 0.000 1.101 426 V CB -0.637 31.199 31.823 0.021 0.000 0.698 426 V HN 0.595 nan 8.190 nan 0.000 0.477 427 L N -1.223 119.994 121.223 -0.010 0.000 2.556 427 L HA 0.214 4.583 4.340 0.048 0.000 0.226 427 L C 1.452 178.294 176.870 -0.047 0.000 1.089 427 L CA -0.005 54.823 54.840 -0.019 0.000 0.864 427 L CB 0.044 42.087 42.059 -0.027 0.000 1.067 427 L HN 0.163 nan 8.230 nan 0.000 0.477 428 R N 2.141 122.605 120.500 -0.061 0.000 2.590 428 R HA 0.162 4.531 4.340 0.048 0.000 0.274 428 R C -2.315 173.956 176.300 -0.048 0.000 1.061 428 R CA -1.382 54.656 56.100 -0.103 0.000 1.081 428 R CB 0.568 30.820 30.300 -0.079 0.000 0.984 428 R HN -0.156 nan 8.270 nan 0.000 0.448 429 P HA 0.028 nan 4.420 nan 0.000 0.271 429 P C -0.859 176.480 177.300 0.066 0.000 1.218 429 P CA -0.045 63.079 63.100 0.040 0.000 0.780 429 P CB 0.856 32.615 31.700 0.099 0.000 0.901 430 T N -1.406 113.186 114.554 0.063 0.000 2.832 430 T HA 0.227 4.606 4.350 0.048 0.000 0.296 430 T C 0.760 175.472 174.700 0.020 0.000 0.968 430 T CA -0.370 61.762 62.100 0.053 0.000 1.107 430 T CB 0.739 69.662 68.868 0.093 0.000 0.916 430 T HN 0.329 nan 8.240 nan 0.000 0.517 431 E N 1.905 122.106 120.200 0.002 0.000 2.385 431 E HA 0.353 4.732 4.350 0.048 0.000 0.194 431 E C 1.213 177.767 176.600 -0.078 0.000 1.013 431 E CA 0.304 56.681 56.400 -0.038 0.000 0.866 431 E CB -0.041 29.631 29.700 -0.047 0.000 0.832 431 E HN 1.139 nan 8.360 nan 0.000 0.500 432 G N 0.487 109.255 108.800 -0.053 0.000 2.796 432 G HA2 -0.240 3.749 3.960 0.048 0.000 0.571 432 G HA3 -0.240 3.749 3.960 0.048 0.000 0.571 432 G C -0.814 174.038 174.900 -0.079 0.000 1.370 432 G CA -0.297 44.730 45.100 -0.121 0.000 0.856 432 G HN 0.225 nan 8.290 nan 0.000 0.538 433 Y N -2.512 117.698 120.300 -0.149 0.000 2.634 433 Y HA 0.818 5.393 4.550 0.043 0.000 0.340 433 Y C 0.038 175.824 175.900 -0.191 0.000 1.058 433 Y CA -1.922 56.072 58.100 -0.178 0.000 1.081 433 Y CB 1.226 39.574 38.460 -0.187 0.000 1.295 433 Y HN 0.569 nan 8.280 nan 0.000 0.487 434 L N 2.858 124.081 121.223 0.000 0.000 2.260 434 L HA 0.696 5.064 4.340 0.048 0.000 0.289 434 L C 0.092 177.004 176.870 0.070 0.000 1.057 434 L CA -1.028 53.756 54.840 -0.094 0.000 0.811 434 L CB 1.069 43.033 42.059 -0.158 0.000 1.184 434 L HN 0.869 nan 8.230 nan 0.000 0.429 435 A N 4.537 127.390 122.820 0.056 0.000 2.362 435 A HA 0.646 4.994 4.320 0.048 0.000 0.276 435 A C -0.022 177.656 177.584 0.156 0.000 1.153 435 A CA -0.406 51.719 52.037 0.148 0.000 0.813 435 A CB 0.600 19.664 19.000 0.107 0.000 1.081 435 A HN 0.581 nan 8.150 nan 0.000 0.507 436 V N -0.954 119.072 119.914 0.186 0.000 3.126 436 V HA 0.965 5.113 4.120 0.048 0.000 0.314 436 V C 0.027 176.279 176.094 0.264 0.000 1.138 436 V CA -0.616 61.801 62.300 0.195 0.000 1.034 436 V CB 1.528 33.441 31.823 0.150 0.000 1.075 436 V HN 1.563 nan 8.190 nan 0.000 0.442 437 A N 1.434 124.413 122.820 0.265 0.000 2.304 437 A HA 0.860 5.209 4.320 0.048 0.000 0.314 437 A C -0.580 177.080 177.584 0.126 0.000 1.187 437 A CA -0.583 51.604 52.037 0.251 0.000 0.810 437 A CB 1.095 20.382 19.000 0.479 0.000 1.183 437 A HN 1.248 nan 8.150 nan 0.000 0.487 438 V N 2.297 122.232 119.914 0.035 0.000 2.881 438 V HA 0.810 4.959 4.120 0.048 0.000 0.316 438 V C 0.264 176.403 176.094 0.075 0.000 1.070 438 V CA -0.360 61.997 62.300 0.095 0.000 0.976 438 V CB 1.419 33.323 31.823 0.134 0.000 1.038 438 V HN 1.337 nan 8.190 nan 0.000 0.446 439 V N -0.203 119.810 119.914 0.166 0.000 3.232 439 V HA 0.763 4.912 4.120 0.048 0.000 0.303 439 V C -0.973 175.232 176.094 0.186 0.000 1.311 439 V CA -1.248 61.127 62.300 0.124 0.000 1.061 439 V CB 2.140 34.004 31.823 0.068 0.000 1.085 439 V HN 0.672 nan 8.190 nan 0.000 0.447 440 K N 1.340 121.771 120.400 0.052 0.000 2.218 440 K HA 0.414 4.762 4.320 0.048 0.000 0.276 440 K C 0.946 177.492 176.600 -0.090 0.000 1.022 440 K CA 0.184 56.408 56.287 -0.105 0.000 0.946 440 K CB 1.291 33.710 32.500 -0.136 0.000 1.000 440 K HN 0.865 nan 8.250 nan 0.000 0.468 441 K N 2.401 122.706 120.400 -0.158 0.000 2.148 441 K HA -0.087 4.261 4.320 0.048 0.000 0.204 441 K C 1.284 177.838 176.600 -0.077 0.000 1.050 441 K CA 1.354 57.588 56.287 -0.089 0.000 0.942 441 K CB -0.001 32.435 32.500 -0.106 0.000 0.724 441 K HN 0.630 nan 8.250 nan 0.000 0.446 442 A N 1.371 124.128 122.820 -0.105 0.000 2.125 442 A HA -0.107 4.241 4.320 0.048 0.000 0.219 442 A C 1.114 178.666 177.584 -0.053 0.000 1.156 442 A CA 0.835 52.825 52.037 -0.078 0.000 0.671 442 A CB -0.360 18.585 19.000 -0.090 0.000 0.794 442 A HN 0.297 nan 8.150 nan 0.000 0.459 443 N N 1.688 120.358 118.700 -0.049 0.000 3.245 443 N HA 0.093 4.862 4.740 0.048 0.000 0.296 443 N C -0.738 174.764 175.510 -0.013 0.000 1.254 443 N CA 0.083 53.116 53.050 -0.029 0.000 1.190 443 N CB -0.118 38.354 38.487 -0.024 0.000 1.460 443 N HN 0.558 nan 8.380 nan 0.000 0.538 444 E N -0.838 119.354 120.200 -0.014 0.000 2.415 444 E HA 0.176 4.555 4.350 0.048 0.000 0.262 444 E C 1.129 177.731 176.600 0.003 0.000 1.038 444 E CA 0.501 56.898 56.400 -0.004 0.000 0.921 444 E CB 0.470 30.165 29.700 -0.008 0.000 0.950 444 E HN 0.505 nan 8.360 nan 0.000 0.438 445 G N 1.699 110.506 108.800 0.012 0.000 2.212 445 G HA2 -0.298 3.691 3.960 0.048 0.000 0.266 445 G HA3 -0.298 3.691 3.960 0.048 0.000 0.266 445 G C -0.029 174.886 174.900 0.024 0.000 0.978 445 G CA 0.169 45.279 45.100 0.016 0.000 0.632 445 G HN 0.378 nan 8.290 nan 0.000 0.537 446 L N 2.899 124.138 121.223 0.028 0.000 2.325 446 L HA 0.671 5.039 4.340 0.048 0.000 0.284 446 L C 0.845 177.757 176.870 0.069 0.000 1.089 446 L CA 0.737 55.600 54.840 0.038 0.000 0.836 446 L CB 0.618 42.696 42.059 0.031 0.000 1.184 446 L HN 0.553 nan 8.230 nan 0.000 0.444 447 T N 0.660 115.264 114.554 0.083 0.000 2.887 447 T HA 0.163 4.541 4.350 0.048 0.000 0.292 447 T C 0.640 175.449 174.700 0.182 0.000 1.087 447 T CA -0.670 61.513 62.100 0.140 0.000 1.009 447 T CB 0.610 69.554 68.868 0.127 0.000 1.203 447 T HN 0.658 nan 8.240 nan 0.000 0.518 448 W N 1.340 122.696 121.300 0.093 0.000 2.389 448 W HA -0.128 4.554 4.660 0.036 0.000 0.267 448 W C 0.574 177.166 176.519 0.121 0.000 1.219 448 W CA 1.280 58.699 57.345 0.124 0.000 1.189 448 W CB -0.355 29.164 29.460 0.100 0.000 1.129 448 W HN 0.669 nan 8.180 nan 0.000 0.581 449 N N -0.107 118.683 118.700 0.150 0.000 2.392 449 N HA -0.079 4.689 4.740 0.048 0.000 0.177 449 N C 0.920 176.430 175.510 -0.000 0.000 1.066 449 N CA 1.191 54.286 53.050 0.076 0.000 0.895 449 N CB -0.072 38.487 38.487 0.119 0.000 0.988 449 N HN 0.029 nan 8.380 nan 0.000 0.457 450 S N 0.058 115.757 115.700 -0.002 0.000 2.449 450 S HA 0.363 4.862 4.470 0.048 0.000 0.237 450 S C 0.975 175.540 174.600 -0.059 0.000 1.214 450 S CA -0.498 57.682 58.200 -0.034 0.000 1.226 450 S CB -0.281 62.915 63.200 -0.007 0.000 0.904 450 S HN 0.096 nan 8.310 nan 0.000 0.490 451 L N 0.292 121.452 121.223 -0.105 0.000 2.463 451 L HA 0.320 4.688 4.340 0.048 0.000 0.219 451 L C 1.342 177.997 176.870 -0.359 0.000 1.088 451 L CA 0.096 54.887 54.840 -0.081 0.000 0.849 451 L CB 0.037 42.100 42.059 0.006 0.000 1.012 451 L HN 0.382 nan 8.230 nan 0.000 0.468 452 K N 1.215 121.217 120.400 -0.664 0.000 2.484 452 K HA -0.122 4.226 4.320 0.048 0.000 0.280 452 K C -0.133 176.120 176.600 -0.578 0.000 1.013 452 K CA 0.600 56.187 56.287 -1.167 0.000 1.029 452 K CB 0.376 32.391 32.500 -0.809 0.000 0.902 452 K HN 0.102 nan 8.250 nan 0.000 0.481 453 D N 0.927 121.014 120.400 -0.522 0.000 2.911 453 D HA -0.156 4.512 4.640 0.048 0.000 0.199 453 D C -0.290 175.990 176.300 -0.035 0.000 1.041 453 D CA 1.175 55.060 54.000 -0.191 0.000 1.013 453 D CB -0.354 40.350 40.800 -0.159 0.000 1.093 453 D HN 0.512 nan 8.370 nan 0.000 0.431 454 K N 0.437 120.862 120.400 0.042 0.000 2.488 454 K HA 0.428 4.777 4.320 0.048 0.000 0.255 454 K C 0.729 177.458 176.600 0.215 0.000 1.036 454 K CA -0.256 56.102 56.287 0.119 0.000 0.990 454 K CB 0.664 33.238 32.500 0.124 0.000 1.304 454 K HN -0.014 nan 8.250 nan 0.000 0.505 455 K N 1.231 121.680 120.400 0.082 0.000 2.265 455 K HA 0.223 4.572 4.320 0.048 0.000 0.267 455 K C -0.366 176.119 176.600 -0.192 0.000 0.994 455 K CA -0.373 55.910 56.287 -0.007 0.000 0.860 455 K CB 1.405 33.891 32.500 -0.024 0.000 1.099 455 K HN 0.608 nan 8.250 nan 0.000 0.448 456 S N 0.787 116.241 115.700 -0.411 0.000 2.549 456 S HA 0.487 4.986 4.470 0.048 0.000 0.297 456 S C -0.250 174.191 174.600 -0.266 0.000 1.115 456 S CA -0.821 57.008 58.200 -0.619 0.000 1.059 456 S CB 1.005 63.400 63.200 -1.341 0.000 1.046 456 S HN 0.583 nan 8.310 nan 0.000 0.506 457 c N 3.643 122.041 118.600 -0.337 0.000 2.316 457 c HA 0.579 5.178 4.570 0.048 0.000 0.324 457 c C -0.009 174.011 174.090 -0.117 0.000 1.226 457 c CA -0.630 55.613 56.329 -0.143 0.000 1.450 457 c CB -0.860 41.526 42.510 -0.205 0.000 2.123 457 c HN 0.891 nan 8.230 nan 0.000 0.454 458 H N 1.149 120.308 119.070 0.147 0.000 2.533 458 H HA 0.268 4.855 4.556 0.053 0.000 0.343 458 H C 1.036 176.453 175.328 0.148 0.000 1.160 458 H CA -0.093 56.106 56.048 0.252 0.000 1.218 458 H CB 1.878 31.866 29.762 0.375 0.000 1.566 458 H HN 0.669 nan 8.280 nan 0.000 0.522 459 T N -0.269 114.413 114.554 0.213 0.000 2.777 459 T HA 0.207 4.585 4.350 0.048 0.000 0.266 459 T C 0.802 175.455 174.700 -0.078 0.000 1.040 459 T CA 0.620 62.709 62.100 -0.018 0.000 1.141 459 T CB 0.203 68.974 68.868 -0.162 0.000 0.868 459 T HN 0.762 nan 8.240 nan 0.000 0.444 460 A N -0.411 122.447 122.820 0.063 0.000 2.602 460 A HA 0.508 4.856 4.320 0.048 0.000 0.301 460 A C -0.631 176.940 177.584 -0.022 0.000 0.972 460 A CA -0.839 51.232 52.037 0.056 0.000 0.704 460 A CB 0.287 19.337 19.000 0.083 0.000 1.264 460 A HN 0.288 nan 8.150 nan 0.000 0.410 461 V N 2.413 122.181 119.914 -0.243 0.000 2.901 461 V HA 0.222 4.371 4.120 0.048 0.000 0.307 461 V C 1.091 176.924 176.094 -0.435 0.000 1.084 461 V CA 1.942 63.795 62.300 -0.746 0.000 1.184 461 V CB 0.487 31.797 31.823 -0.855 0.000 0.941 461 V HN 1.146 nan 8.190 nan 0.000 0.493 462 D N 0.847 120.929 120.400 -0.531 0.000 2.978 462 D HA -0.165 4.504 4.640 0.048 0.000 0.205 462 D C 0.553 176.725 176.300 -0.214 0.000 1.093 462 D CA 1.255 55.137 54.000 -0.197 0.000 1.006 462 D CB -0.500 40.226 40.800 -0.125 0.000 1.116 462 D HN 0.692 nan 8.370 nan 0.000 0.419 463 R N 0.155 120.568 120.500 -0.145 0.000 2.500 463 R HA 0.438 4.807 4.340 0.048 0.000 0.277 463 R C 1.612 177.974 176.300 0.103 0.000 1.026 463 R CA -0.136 55.873 56.100 -0.151 0.000 1.058 463 R CB 0.761 30.960 30.300 -0.169 0.000 1.078 463 R HN -0.080 nan 8.270 nan 0.000 0.509 464 T N 1.571 116.213 114.554 0.148 0.000 2.502 464 T HA -0.264 4.114 4.350 0.048 0.000 0.258 464 T C 1.833 176.633 174.700 0.167 0.000 1.146 464 T CA 1.976 64.188 62.100 0.187 0.000 1.208 464 T CB -0.322 68.600 68.868 0.090 0.000 0.864 464 T HN 0.759 nan 8.240 nan 0.000 0.402 465 A N 0.917 123.889 122.820 0.253 0.000 2.015 465 A HA 0.194 4.543 4.320 0.048 0.000 0.219 465 A C 2.447 180.192 177.584 0.269 0.000 1.163 465 A CA 1.702 53.906 52.037 0.278 0.000 0.646 465 A CB -1.005 18.259 19.000 0.439 0.000 0.806 465 A HN 0.577 nan 8.150 nan 0.000 0.448 466 G N -3.289 105.669 108.800 0.263 0.000 2.744 466 G HA2 0.121 4.109 3.960 0.048 0.000 0.211 466 G HA3 0.121 4.109 3.960 0.048 0.000 0.211 466 G C 1.086 176.238 174.900 0.419 0.000 1.146 466 G CA 0.737 46.025 45.100 0.313 0.000 0.787 466 G HN 0.596 nan 8.290 nan 0.000 0.534 467 W N -0.207 121.134 121.300 0.068 0.000 5.240 467 W HA 0.055 4.746 4.660 0.052 0.000 0.175 467 W C 1.182 177.648 176.519 -0.088 0.000 1.922 467 W CA 0.209 57.557 57.345 0.005 0.000 2.107 467 W CB -0.320 29.111 29.460 -0.049 0.000 0.882 467 W HN 0.040 nan 8.180 nan 0.000 1.029 468 N N 1.804 120.575 118.700 0.118 0.000 2.069 468 N HA -0.189 4.579 4.740 0.048 0.000 0.191 468 N C 1.568 177.037 175.510 -0.069 0.000 1.031 468 N CA 2.315 55.374 53.050 0.015 0.000 0.852 468 N CB -0.752 37.834 38.487 0.165 0.000 1.018 468 N HN 0.107 nan 8.380 nan 0.000 0.423 469 I N 1.768 122.330 120.570 -0.015 0.000 2.110 469 I HA -0.143 4.056 4.170 0.048 0.000 0.236 469 I C -0.541 175.491 176.117 -0.142 0.000 1.068 469 I CA 1.329 62.601 61.300 -0.046 0.000 1.333 469 I CB -2.434 35.551 38.000 -0.025 0.000 1.054 469 I HN 0.094 nan 8.210 nan 0.000 0.402 470 P HA -0.185 nan 4.420 nan 0.000 0.213 470 P C 1.826 178.883 177.300 -0.405 0.000 1.170 470 P CA 1.778 64.641 63.100 -0.395 0.000 0.898 470 P CB -0.178 30.870 31.700 -1.086 0.000 0.787 471 M N -0.965 118.269 119.600 -0.611 0.000 2.374 471 M HA 0.011 4.520 4.480 0.048 0.000 0.264 471 M C 2.396 178.435 176.300 -0.435 0.000 1.067 471 M CA 1.482 56.369 55.300 -0.688 0.000 1.103 471 M CB -2.151 29.671 32.600 -1.298 0.000 1.402 471 M HN 0.016 nan 8.290 nan 0.000 0.444 472 G N 0.831 109.439 108.800 -0.321 0.000 2.414 472 G HA2 -0.137 3.852 3.960 0.048 0.000 0.215 472 G HA3 -0.137 3.852 3.960 0.048 0.000 0.215 472 G C 1.641 176.470 174.900 -0.118 0.000 1.188 472 G CA 0.395 45.387 45.100 -0.180 0.000 0.783 472 G HN 0.421 nan 8.290 nan 0.000 0.537 473 L N 0.287 121.462 121.223 -0.080 0.000 2.083 473 L HA -0.002 4.367 4.340 0.048 0.000 0.209 473 L C 2.790 179.665 176.870 0.008 0.000 1.083 473 L CA 0.674 55.520 54.840 0.009 0.000 0.752 473 L CB -0.353 41.765 42.059 0.099 0.000 0.899 473 L HN 0.189 nan 8.230 nan 0.000 0.433 474 I N -1.109 119.383 120.570 -0.130 0.000 2.439 474 I HA -0.195 4.004 4.170 0.048 0.000 0.251 474 I C 2.329 178.302 176.117 -0.240 0.000 1.139 474 I CA 0.671 61.765 61.300 -0.343 0.000 1.438 474 I CB -0.168 37.352 38.000 -0.800 0.000 1.085 474 I HN 0.034 nan 8.210 nan 0.000 0.427 475 V N 1.129 120.950 119.914 -0.154 0.000 2.548 475 V HA -0.192 3.956 4.120 0.048 0.000 0.249 475 V C 2.096 178.171 176.094 -0.032 0.000 1.055 475 V CA 1.585 63.850 62.300 -0.057 0.000 1.065 475 V CB -0.707 31.111 31.823 -0.007 0.000 0.681 475 V HN 0.431 nan 8.190 nan 0.000 0.462 476 N N 0.316 118.996 118.700 -0.033 0.000 2.109 476 N HA -0.134 4.634 4.740 0.048 0.000 0.188 476 N C 1.935 177.446 175.510 0.002 0.000 1.034 476 N CA 1.339 54.382 53.050 -0.011 0.000 0.846 476 N CB -0.343 38.138 38.487 -0.011 0.000 1.010 476 N HN 0.578 nan 8.380 nan 0.000 0.425 477 Q N -0.346 119.461 119.800 0.012 0.000 2.119 477 Q HA -0.016 4.352 4.340 0.048 0.000 0.201 477 Q C 1.656 177.669 176.000 0.023 0.000 0.972 477 Q CA 1.295 57.121 55.803 0.038 0.000 0.847 477 Q CB -0.270 28.522 28.738 0.090 0.000 0.903 477 Q HN 0.244 nan 8.270 nan 0.000 0.433 478 T N -0.916 113.635 114.554 -0.004 0.000 2.951 478 T HA 0.004 4.383 4.350 0.048 0.000 0.268 478 T C 1.354 176.063 174.700 0.014 0.000 1.073 478 T CA 1.091 63.197 62.100 0.009 0.000 1.134 478 T CB -0.292 68.567 68.868 -0.015 0.000 0.884 478 T HN 0.689 nan 8.240 nan 0.000 0.479 479 G N 1.034 109.839 108.800 0.008 0.000 2.245 479 G HA2 -0.282 3.707 3.960 0.048 0.000 0.264 479 G HA3 -0.282 3.707 3.960 0.048 0.000 0.264 479 G C 0.487 175.395 174.900 0.014 0.000 0.985 479 G CA 0.806 45.913 45.100 0.012 0.000 0.625 479 G HN 0.844 nan 8.290 nan 0.000 0.536 480 S N -1.751 113.958 115.700 0.015 0.000 2.690 480 S HA 0.557 5.056 4.470 0.048 0.000 0.291 480 S C 1.128 175.744 174.600 0.027 0.000 1.138 480 S CA 0.262 58.471 58.200 0.016 0.000 1.013 480 S CB 1.769 64.979 63.200 0.016 0.000 1.053 480 S HN 0.667 nan 8.310 nan 0.000 0.539 481 c N 2.092 120.701 118.600 0.015 0.000 3.038 481 c HA 0.537 5.136 4.570 0.048 0.000 0.279 481 c C 1.697 175.721 174.090 -0.110 0.000 1.276 481 c CA 0.059 56.404 56.329 0.027 0.000 1.697 481 c CB -1.345 41.174 42.510 0.015 0.000 2.032 481 c HN 0.872 nan 8.230 nan 0.000 0.636 482 A N 0.959 123.721 122.820 -0.096 0.000 2.810 482 A HA 0.271 4.620 4.320 0.048 0.000 0.247 482 A C 1.099 178.616 177.584 -0.111 0.000 1.576 482 A CA -0.256 51.682 52.037 -0.164 0.000 1.294 482 A CB -1.196 17.764 19.000 -0.066 0.000 0.976 482 A HN 0.730 nan 8.150 nan 0.000 0.631 483 F N 0.140 120.112 119.950 0.037 0.000 2.494 483 F HA -0.157 4.399 4.527 0.048 0.000 0.298 483 F C 1.604 177.481 175.800 0.128 0.000 1.106 483 F CA 0.800 58.810 58.000 0.018 0.000 1.452 483 F CB -0.347 38.599 39.000 -0.090 0.000 1.085 483 F HN 0.479 nan 8.300 nan 0.000 0.569 484 D N 0.847 121.181 120.400 -0.109 0.000 2.371 484 D HA -0.154 4.515 4.640 0.048 0.000 0.221 484 D C 0.977 177.356 176.300 0.132 0.000 0.986 484 D CA 0.827 54.881 54.000 0.090 0.000 0.899 484 D CB -0.395 40.347 40.800 -0.096 0.000 0.902 484 D HN 0.621 nan 8.370 nan 0.000 0.530 485 E N -1.329 118.937 120.200 0.109 0.000 2.601 485 E HA 0.087 4.465 4.350 0.048 0.000 0.219 485 E C 0.757 177.420 176.600 0.105 0.000 0.964 485 E CA -0.482 55.974 56.400 0.093 0.000 1.050 485 E CB 0.125 29.843 29.700 0.032 0.000 1.068 485 E HN 0.090 nan 8.360 nan 0.000 0.496 486 F N 1.217 121.156 119.950 -0.018 0.000 2.031 486 F HA -0.039 4.513 4.527 0.042 0.000 0.295 486 F C 0.551 176.223 175.800 -0.213 0.000 1.133 486 F CA 1.168 59.057 58.000 -0.185 0.000 1.188 486 F CB 0.101 38.897 39.000 -0.341 0.000 0.974 486 F HN -0.199 nan 8.300 nan 0.000 0.473 487 F N 0.493 120.539 119.950 0.160 0.000 2.382 487 F HA 0.192 4.743 4.527 0.040 0.000 0.331 487 F C 1.805 177.626 175.800 0.034 0.000 1.121 487 F CA 0.090 58.121 58.000 0.051 0.000 1.183 487 F CB 0.826 39.967 39.000 0.235 0.000 1.207 487 F HN 0.009 nan 8.300 nan 0.000 0.555 488 S N 0.969 116.787 115.700 0.197 0.000 2.357 488 S HA -0.000 4.498 4.470 0.048 0.000 0.221 488 S C 0.203 174.885 174.600 0.137 0.000 1.031 488 S CA 0.582 58.849 58.200 0.111 0.000 0.982 488 S CB -0.225 63.011 63.200 0.060 0.000 0.853 488 S HN 0.710 nan 8.310 nan 0.000 0.458 489 Q N -0.284 119.608 119.800 0.153 0.000 2.379 489 Q HA 0.751 5.119 4.340 0.048 0.000 0.278 489 Q C -1.550 174.526 176.000 0.127 0.000 1.068 489 Q CA -0.666 55.213 55.803 0.127 0.000 0.816 489 Q CB 2.516 31.302 28.738 0.080 0.000 1.387 489 Q HN 0.345 nan 8.270 nan 0.000 0.413 490 S N 0.018 115.796 115.700 0.131 0.000 2.688 490 S HA 0.558 5.057 4.470 0.048 0.000 0.275 490 S C -1.632 173.052 174.600 0.140 0.000 1.175 490 S CA -0.681 57.594 58.200 0.125 0.000 0.818 490 S CB 1.717 65.035 63.200 0.197 0.000 1.157 490 S HN 0.735 nan 8.310 nan 0.000 0.482 491 c N 2.051 120.756 118.600 0.175 0.000 2.455 491 c HA 0.828 5.426 4.570 0.048 0.000 0.321 491 c C -0.406 173.828 174.090 0.239 0.000 1.102 491 c CA -0.135 56.305 56.329 0.185 0.000 1.413 491 c CB -1.065 41.555 42.510 0.184 0.000 1.952 491 c HN 0.931 nan 8.230 nan 0.000 0.428 492 A N 7.517 130.444 122.820 0.179 0.000 2.709 492 A HA 0.672 5.021 4.320 0.048 0.000 0.332 492 A C -2.801 174.821 177.584 0.062 0.000 1.241 492 A CA -1.127 50.992 52.037 0.137 0.000 0.782 492 A CB 0.284 19.308 19.000 0.038 0.000 1.109 492 A HN 0.680 nan 8.150 nan 0.000 0.472 493 P HA 0.232 nan 4.420 nan 0.000 0.261 493 P C 1.239 178.563 177.300 0.039 0.000 1.173 493 P CA 2.263 65.441 63.100 0.130 0.000 0.760 493 P CB 0.791 32.674 31.700 0.305 0.000 0.783 494 G N 1.667 110.470 108.800 0.005 0.000 2.391 494 G HA2 -0.089 3.899 3.960 0.048 0.000 0.204 494 G HA3 -0.089 3.899 3.960 0.048 0.000 0.204 494 G C 0.435 175.287 174.900 -0.080 0.000 1.012 494 G CA 0.035 45.106 45.100 -0.048 0.000 0.651 494 G HN 0.810 nan 8.290 nan 0.000 0.494 495 A N 0.349 123.115 122.820 -0.090 0.000 2.280 495 A HA 0.554 4.903 4.320 0.048 0.000 0.268 495 A C 0.309 177.889 177.584 -0.007 0.000 1.111 495 A CA 0.665 52.669 52.037 -0.055 0.000 0.814 495 A CB 0.107 19.087 19.000 -0.034 0.000 1.093 495 A HN 0.559 nan 8.150 nan 0.000 0.498 496 D N -0.147 120.261 120.400 0.012 0.000 2.434 496 D HA 0.148 4.816 4.640 0.048 0.000 0.252 496 D C -1.690 174.626 176.300 0.026 0.000 1.185 496 D CA -1.381 52.630 54.000 0.018 0.000 0.886 496 D CB 0.792 41.606 40.800 0.024 0.000 1.148 496 D HN 0.049 nan 8.370 nan 0.000 0.483 497 P HA -0.146 nan 4.420 nan 0.000 0.218 497 P C 0.642 177.959 177.300 0.029 0.000 1.146 497 P CA 1.520 64.634 63.100 0.024 0.000 0.813 497 P CB 0.198 31.906 31.700 0.014 0.000 0.778 498 K N -0.579 119.837 120.400 0.026 0.000 2.366 498 K HA 0.042 4.390 4.320 0.048 0.000 0.198 498 K C 1.222 177.843 176.600 0.035 0.000 1.044 498 K CA 0.382 56.685 56.287 0.027 0.000 0.973 498 K CB -0.244 32.268 32.500 0.020 0.000 0.767 498 K HN 0.249 nan 8.250 nan 0.000 0.475 499 S N 1.069 116.795 115.700 0.043 0.000 2.624 499 S HA 0.088 4.586 4.470 0.048 0.000 0.263 499 S C 1.245 175.887 174.600 0.071 0.000 1.287 499 S CA -0.815 57.419 58.200 0.056 0.000 0.990 499 S CB 1.200 64.439 63.200 0.065 0.000 0.950 499 S HN 0.290 nan 8.310 nan 0.000 0.561 500 R N 0.223 120.774 120.500 0.084 0.000 2.120 500 R HA 0.026 4.395 4.340 0.048 0.000 0.234 500 R C 1.801 178.178 176.300 0.129 0.000 1.123 500 R CA 1.150 57.310 56.100 0.100 0.000 0.975 500 R CB -1.041 29.323 30.300 0.107 0.000 0.866 500 R HN 0.633 nan 8.270 nan 0.000 0.446 501 L N 0.372 121.683 121.223 0.147 0.000 2.549 501 L HA -0.084 4.284 4.340 0.048 0.000 0.229 501 L C 1.284 178.232 176.870 0.130 0.000 1.158 501 L CA 0.434 55.377 54.840 0.171 0.000 0.842 501 L CB 0.008 42.187 42.059 0.200 0.000 0.952 501 L HN 0.385 nan 8.230 nan 0.000 0.452 502 c N -1.922 116.741 118.600 0.105 0.000 3.491 502 c HA 0.304 4.903 4.570 0.048 0.000 0.298 502 c C 2.643 176.788 174.090 0.092 0.000 1.424 502 c CA -0.149 56.235 56.329 0.093 0.000 1.772 502 c CB -0.102 42.448 42.510 0.067 0.000 2.447 502 c HN 0.554 nan 8.230 nan 0.000 0.670 503 A N 0.954 123.828 122.820 0.090 0.000 1.958 503 A HA -0.174 4.174 4.320 0.048 0.000 0.221 503 A C 1.669 179.305 177.584 0.087 0.000 1.178 503 A CA 1.906 53.990 52.037 0.079 0.000 0.642 503 A CB -0.330 18.716 19.000 0.075 0.000 0.816 503 A HN 0.467 nan 8.150 nan 0.000 0.453 504 L N -0.794 120.490 121.223 0.102 0.000 2.529 504 L HA 0.121 4.490 4.340 0.048 0.000 0.223 504 L C 1.085 178.085 176.870 0.216 0.000 1.113 504 L CA 0.005 54.916 54.840 0.117 0.000 0.861 504 L CB -0.831 41.265 42.059 0.062 0.000 1.012 504 L HN 0.359 nan 8.230 nan 0.000 0.461 505 c N -0.708 118.013 118.600 0.202 0.000 2.705 505 c HA 0.381 4.979 4.570 0.048 0.000 0.382 505 c C 1.736 175.899 174.090 0.120 0.000 1.322 505 c CA 0.198 56.669 56.329 0.236 0.000 2.290 505 c CB 0.595 43.195 42.510 0.150 0.000 2.650 505 c HN 0.552 nan 8.230 nan 0.000 0.695 506 A N 0.367 123.166 122.820 -0.034 0.000 2.498 506 A HA 0.589 4.937 4.320 0.048 0.000 0.238 506 A C 0.941 178.459 177.584 -0.111 0.000 1.225 506 A CA 1.043 53.013 52.037 -0.111 0.000 0.978 506 A CB -0.634 18.200 19.000 -0.276 0.000 1.142 506 A HN 2.188 nan 8.150 nan 0.000 0.552 507 G N 0.909 109.650 108.800 -0.098 0.000 2.642 507 G HA2 -0.120 3.869 3.960 0.048 0.000 0.231 507 G HA3 -0.120 3.869 3.960 0.048 0.000 0.231 507 G C -0.185 174.654 174.900 -0.101 0.000 1.338 507 G CA 0.160 45.214 45.100 -0.076 0.000 0.883 507 G HN 0.929 nan 8.290 nan 0.000 0.570 508 D N -0.757 119.600 120.400 -0.073 0.000 2.475 508 D HA 0.302 4.971 4.640 0.048 0.000 0.286 508 D C 1.098 177.363 176.300 -0.059 0.000 1.205 508 D CA 0.325 54.285 54.000 -0.067 0.000 1.092 508 D CB -0.178 40.594 40.800 -0.047 0.000 1.147 508 D HN 0.290 nan 8.370 nan 0.000 0.575 509 D N -0.678 119.698 120.400 -0.040 0.000 2.158 509 D HA -0.161 4.507 4.640 0.048 0.000 0.197 509 D C 1.700 177.984 176.300 -0.025 0.000 0.995 509 D CA 1.398 55.381 54.000 -0.028 0.000 0.846 509 D CB 0.066 40.858 40.800 -0.013 0.000 0.941 509 D HN 0.472 nan 8.370 nan 0.000 0.456 510 Q N -1.135 118.650 119.800 -0.024 0.000 2.319 510 Q HA 0.262 4.630 4.340 0.048 0.000 0.202 510 Q C 0.985 176.972 176.000 -0.022 0.000 0.896 510 Q CA 0.417 56.209 55.803 -0.019 0.000 0.942 510 Q CB 1.301 30.030 28.738 -0.015 0.000 1.083 510 Q HN 0.282 nan 8.270 nan 0.000 0.510 511 G N 0.856 109.637 108.800 -0.031 0.000 2.144 511 G HA2 -0.220 3.768 3.960 0.048 0.000 0.218 511 G HA3 -0.220 3.768 3.960 0.048 0.000 0.218 511 G C -0.051 174.833 174.900 -0.026 0.000 0.988 511 G CA -0.300 44.781 45.100 -0.030 0.000 0.659 511 G HN 0.184 nan 8.290 nan 0.000 0.522 512 L N -0.074 121.132 121.223 -0.028 0.000 2.416 512 L HA 0.563 4.931 4.340 0.048 0.000 0.262 512 L C 0.887 177.738 176.870 -0.032 0.000 1.093 512 L CA -0.253 54.572 54.840 -0.025 0.000 0.801 512 L CB 0.673 42.718 42.059 -0.023 0.000 1.191 512 L HN 0.085 nan 8.230 nan 0.000 0.459 513 D N 0.217 120.599 120.400 -0.030 0.000 2.870 513 D HA -0.178 4.491 4.640 0.048 0.000 0.228 513 D C 0.201 176.483 176.300 -0.031 0.000 1.147 513 D CA 0.902 54.881 54.000 -0.036 0.000 0.757 513 D CB -0.742 40.028 40.800 -0.049 0.000 1.091 513 D HN 0.490 nan 8.370 nan 0.000 0.429 514 K N -0.134 120.254 120.400 -0.020 0.000 2.466 514 K HA 0.127 4.476 4.320 0.048 0.000 0.278 514 K C 0.934 177.537 176.600 0.006 0.000 1.048 514 K CA 0.749 57.032 56.287 -0.008 0.000 1.088 514 K CB 0.071 32.573 32.500 0.002 0.000 0.884 514 K HN 0.425 nan 8.250 nan 0.000 0.478 515 c N 2.432 121.045 118.600 0.021 0.000 4.933 515 c HA -0.189 4.409 4.570 0.048 0.000 0.249 515 c C 0.515 174.620 174.090 0.026 0.000 1.406 515 c CA 0.350 56.706 56.329 0.044 0.000 1.505 515 c CB -2.563 39.973 42.510 0.043 0.000 1.870 515 c HN 0.755 nan 8.230 nan 0.000 0.651 516 V N -0.120 119.786 119.914 -0.013 0.000 2.599 516 V HA 0.363 4.512 4.120 0.048 0.000 0.300 516 V C -0.939 175.110 176.094 -0.075 0.000 1.034 516 V CA -0.327 61.944 62.300 -0.048 0.000 1.115 516 V CB 0.488 32.263 31.823 -0.081 0.000 0.934 516 V HN 0.437 nan 8.190 nan 0.000 0.485 517 P HA 0.179 nan 4.420 nan 0.000 0.231 517 P C -0.791 176.215 177.300 -0.489 0.000 1.756 517 P CA 0.296 63.380 63.100 -0.026 0.000 0.990 517 P CB -0.667 31.098 31.700 0.109 0.000 1.973 518 N N -1.779 116.342 118.700 -0.966 0.000 2.823 518 N HA 0.058 4.826 4.740 0.048 0.000 0.251 518 N C 0.596 175.512 175.510 -0.991 0.000 1.392 518 N CA -0.693 51.656 53.050 -1.168 0.000 0.864 518 N CB 0.130 38.341 38.487 -0.460 0.000 1.481 518 N HN -0.199 nan 8.380 nan 0.000 0.508 519 S N -0.350 115.000 115.700 -0.582 0.000 2.512 519 S HA -0.239 4.259 4.470 0.048 0.000 0.253 519 S C 0.974 175.533 174.600 -0.068 0.000 0.984 519 S CA 0.937 59.075 58.200 -0.104 0.000 0.962 519 S CB -0.528 62.696 63.200 0.040 0.000 0.747 519 S HN 0.613 nan 8.310 nan 0.000 0.525 520 K N 0.541 120.861 120.400 -0.134 0.000 2.288 520 K HA 0.056 4.405 4.320 0.048 0.000 0.201 520 K C 0.710 177.267 176.600 -0.071 0.000 1.048 520 K CA 0.710 56.948 56.287 -0.081 0.000 0.956 520 K CB -0.018 32.429 32.500 -0.087 0.000 0.746 520 K HN 0.516 nan 8.250 nan 0.000 0.461 521 E N 1.852 122.010 120.200 -0.070 0.000 2.259 521 E HA -0.018 4.360 4.350 0.048 0.000 0.281 521 E C 0.599 177.176 176.600 -0.038 0.000 1.037 521 E CA 0.175 56.553 56.400 -0.037 0.000 0.854 521 E CB 1.257 30.981 29.700 0.040 0.000 1.051 521 E HN -0.087 nan 8.360 nan 0.000 0.409 522 K N 3.424 123.707 120.400 -0.194 0.000 2.074 522 K HA -0.187 4.162 4.320 0.048 0.000 0.209 522 K C 0.179 176.642 176.600 -0.228 0.000 1.048 522 K CA 1.385 57.470 56.287 -0.337 0.000 0.926 522 K CB -0.080 32.000 32.500 -0.701 0.000 0.713 522 K HN 0.588 nan 8.250 nan 0.000 0.444 523 Y N -0.707 119.597 120.300 0.006 0.000 2.645 523 Y HA 0.131 4.712 4.550 0.051 0.000 0.307 523 Y C -0.398 175.553 175.900 0.085 0.000 1.151 523 Y CA -1.135 56.967 58.100 0.003 0.000 1.291 523 Y CB -0.840 37.614 38.460 -0.009 0.000 1.135 523 Y HN 0.037 nan 8.280 nan 0.000 0.523 524 Y N 0.932 121.300 120.300 0.112 0.000 2.299 524 Y HA 0.543 5.124 4.550 0.051 0.000 0.326 524 Y C 0.934 176.886 175.900 0.088 0.000 1.164 524 Y CA 0.221 58.374 58.100 0.090 0.000 1.234 524 Y CB 0.543 39.035 38.460 0.052 0.000 1.219 524 Y HN 0.430 nan 8.280 nan 0.000 0.497 525 G N 3.854 112.168 108.800 -0.811 0.000 2.877 525 G HA2 -0.359 3.629 3.960 0.048 0.000 0.279 525 G HA3 -0.359 3.629 3.960 0.048 0.000 0.279 525 G C -0.073 174.725 174.900 -0.169 0.000 1.431 525 G CA 0.081 44.787 45.100 -0.657 0.000 0.883 525 G HN 0.806 nan 8.290 nan 0.000 0.547 526 Y N 0.440 120.708 120.300 -0.054 0.000 2.062 526 Y HA -0.232 4.347 4.550 0.048 0.000 0.273 526 Y C 3.433 179.378 175.900 0.075 0.000 1.206 526 Y CA 2.887 60.992 58.100 0.008 0.000 1.125 526 Y CB -1.351 37.097 38.460 -0.020 0.000 0.951 526 Y HN 0.649 nan 8.280 nan 0.000 0.501 527 T N -0.786 113.941 114.554 0.288 0.000 2.737 527 T HA -0.103 4.275 4.350 0.048 0.000 0.265 527 T C 2.301 177.108 174.700 0.179 0.000 1.038 527 T CA 1.309 63.592 62.100 0.304 0.000 1.144 527 T CB -1.105 67.961 68.868 0.331 0.000 0.866 527 T HN 0.546 nan 8.240 nan 0.000 0.434 528 G N 1.599 110.475 108.800 0.128 0.000 2.514 528 G HA2 -0.151 3.837 3.960 0.048 0.000 0.217 528 G HA3 -0.151 3.837 3.960 0.048 0.000 0.217 528 G C 1.886 176.839 174.900 0.090 0.000 1.198 528 G CA 1.089 46.255 45.100 0.110 0.000 0.780 528 G HN 0.594 nan 8.290 nan 0.000 0.565 529 A N -0.033 122.840 122.820 0.089 0.000 1.940 529 A HA 0.021 4.369 4.320 0.048 0.000 0.219 529 A C 2.208 179.805 177.584 0.022 0.000 1.176 529 A CA 1.768 53.832 52.037 0.044 0.000 0.631 529 A CB -0.522 18.532 19.000 0.089 0.000 0.814 529 A HN 0.414 nan 8.150 nan 0.000 0.446 530 F N 0.419 120.335 119.950 -0.057 0.000 2.163 530 F HA -0.055 4.496 4.527 0.039 0.000 0.297 530 F C 2.289 178.023 175.800 -0.110 0.000 1.094 530 F CA 1.582 59.548 58.000 -0.057 0.000 1.290 530 F CB -0.355 38.664 39.000 0.032 0.000 1.017 530 F HN 0.235 nan 8.300 nan 0.000 0.483 531 R N -0.351 119.951 120.500 -0.329 0.000 2.105 531 R HA -0.234 4.135 4.340 0.048 0.000 0.239 531 R C 2.564 178.583 176.300 -0.468 0.000 1.135 531 R CA 1.712 57.409 56.100 -0.671 0.000 0.967 531 R CB -1.251 28.402 30.300 -1.079 0.000 0.861 531 R HN 0.517 nan 8.270 nan 0.000 0.442 532 c N 0.397 118.672 118.600 -0.542 0.000 2.403 532 c HA -0.084 4.515 4.570 0.048 0.000 0.282 532 c C 2.326 176.126 174.090 -0.485 0.000 1.297 532 c CA 0.909 56.728 56.329 -0.849 0.000 1.785 532 c CB -0.990 41.045 42.510 -0.792 0.000 1.963 532 c HN 0.668 nan 8.230 nan 0.000 0.507 533 L N 1.075 122.081 121.223 -0.361 0.000 2.269 533 L HA 0.378 4.747 4.340 0.048 0.000 0.200 533 L C 2.651 179.407 176.870 -0.190 0.000 1.069 533 L CA 1.841 56.535 54.840 -0.245 0.000 0.804 533 L CB -0.912 41.034 42.059 -0.190 0.000 0.987 533 L HN 0.201 nan 8.230 nan 0.000 0.468 534 A N -0.168 122.485 122.820 -0.278 0.000 1.892 534 A HA -0.261 4.088 4.320 0.048 0.000 0.218 534 A C 1.974 179.540 177.584 -0.029 0.000 1.188 534 A CA 2.134 54.114 52.037 -0.096 0.000 0.631 534 A CB -0.767 18.204 19.000 -0.048 0.000 0.822 534 A HN 0.640 nan 8.150 nan 0.000 0.447 535 E N -0.095 120.065 120.200 -0.067 0.000 2.485 535 E HA 0.019 4.397 4.350 0.048 0.000 0.194 535 E C -0.595 175.973 176.600 -0.053 0.000 1.098 535 E CA 0.220 56.606 56.400 -0.023 0.000 0.878 535 E CB -0.132 29.568 29.700 0.000 0.000 0.939 535 E HN 0.470 nan 8.360 nan 0.000 0.503 536 D N 0.007 120.356 120.400 -0.084 0.000 2.751 536 D HA -0.175 4.493 4.640 0.048 0.000 0.233 536 D C 0.832 177.079 176.300 -0.089 0.000 1.149 536 D CA 0.304 54.255 54.000 -0.081 0.000 0.682 536 D CB -1.183 39.585 40.800 -0.053 0.000 1.068 536 D HN 0.159 nan 8.370 nan 0.000 0.429 537 V N -0.651 119.176 119.914 -0.144 0.000 2.379 537 V HA 0.063 4.212 4.120 0.048 0.000 0.243 537 V C 1.739 177.748 176.094 -0.142 0.000 1.035 537 V CA 1.959 64.170 62.300 -0.147 0.000 1.035 537 V CB 0.316 31.967 31.823 -0.288 0.000 0.673 537 V HN 0.388 nan 8.190 nan 0.000 0.457 538 G N -1.510 107.178 108.800 -0.186 0.000 2.568 538 G HA2 0.381 4.370 3.960 0.048 0.000 0.313 538 G HA3 0.381 4.370 3.960 0.048 0.000 0.313 538 G C -0.262 174.557 174.900 -0.134 0.000 1.227 538 G CA -0.170 44.834 45.100 -0.159 0.000 0.979 538 G HN 0.106 nan 8.290 nan 0.000 0.486 539 D N -1.292 119.038 120.400 -0.116 0.000 2.240 539 D HA 0.027 4.696 4.640 0.048 0.000 0.206 539 D C 0.643 176.876 176.300 -0.112 0.000 0.963 539 D CA 0.893 54.843 54.000 -0.083 0.000 0.863 539 D CB 1.087 41.865 40.800 -0.037 0.000 0.973 539 D HN 0.149 nan 8.370 nan 0.000 0.501 540 V N -0.186 119.602 119.914 -0.210 0.000 2.841 540 V HA 0.695 4.843 4.120 0.048 0.000 0.310 540 V C -1.795 173.988 176.094 -0.519 0.000 1.090 540 V CA -0.781 61.323 62.300 -0.327 0.000 0.930 540 V CB 2.030 33.628 31.823 -0.374 0.000 1.014 540 V HN 0.051 nan 8.190 nan 0.000 0.425 541 A N 5.575 128.117 122.820 -0.464 0.000 2.330 541 A HA 0.845 5.194 4.320 0.048 0.000 0.313 541 A C -1.280 176.072 177.584 -0.386 0.000 1.124 541 A CA -0.369 51.442 52.037 -0.377 0.000 0.774 541 A CB 0.870 19.818 19.000 -0.087 0.000 1.198 541 A HN 0.755 nan 8.150 nan 0.000 0.465 542 F N 3.259 123.173 119.950 -0.060 0.000 2.334 542 F HA 0.443 4.994 4.527 0.040 0.000 0.365 542 F C 0.856 176.718 175.800 0.103 0.000 1.124 542 F CA -0.223 57.788 58.000 0.018 0.000 1.166 542 F CB 0.837 39.805 39.000 -0.053 0.000 1.355 542 F HN 0.527 nan 8.300 nan 0.000 0.532 543 V N 0.152 120.231 119.914 0.275 0.000 4.665 543 V HA 0.699 4.848 4.120 0.048 0.000 0.293 543 V C -0.763 175.453 176.094 0.204 0.000 1.444 543 V CA -1.142 61.324 62.300 0.277 0.000 0.868 543 V CB 1.790 33.723 31.823 0.184 0.000 1.311 543 V HN 0.418 nan 8.190 nan 0.000 0.455 544 K N -0.484 119.926 120.400 0.017 0.000 2.385 544 K HA 0.507 4.856 4.320 0.048 0.000 0.248 544 K C 0.439 176.975 176.600 -0.108 0.000 0.955 544 K CA -0.162 56.094 56.287 -0.052 0.000 0.816 544 K CB 1.879 34.205 32.500 -0.289 0.000 1.250 544 K HN 0.577 nan 8.250 nan 0.000 0.434 545 N N 1.493 120.172 118.700 -0.035 0.000 2.096 545 N HA -0.277 4.492 4.740 0.048 0.000 0.195 545 N C 0.464 175.959 175.510 -0.024 0.000 1.017 545 N CA 2.621 55.672 53.050 0.002 0.000 0.870 545 N CB -0.205 38.280 38.487 -0.002 0.000 1.024 545 N HN 0.748 nan 8.380 nan 0.000 0.434 546 D N -1.554 118.744 120.400 -0.170 0.000 2.178 546 D HA -0.100 4.569 4.640 0.048 0.000 0.201 546 D C 1.703 177.895 176.300 -0.179 0.000 0.980 546 D CA 1.586 55.468 54.000 -0.197 0.000 0.842 546 D CB -0.412 40.213 40.800 -0.292 0.000 0.948 546 D HN 0.310 nan 8.370 nan 0.000 0.472 547 T N 0.180 114.559 114.554 -0.292 0.000 2.720 547 T HA -0.153 4.225 4.350 0.048 0.000 0.268 547 T C 2.190 176.555 174.700 -0.558 0.000 1.037 547 T CA 0.889 62.773 62.100 -0.360 0.000 1.144 547 T CB -0.448 68.209 68.868 -0.351 0.000 0.864 547 T HN 0.008 nan 8.240 nan 0.000 0.444 548 V N -0.057 119.509 119.914 -0.579 0.000 2.233 548 V HA -0.201 3.948 4.120 0.048 0.000 0.247 548 V C 2.194 178.048 176.094 -0.400 0.000 1.050 548 V CA 1.662 63.504 62.300 -0.765 0.000 1.010 548 V CB -0.883 30.673 31.823 -0.445 0.000 0.637 548 V HN 0.556 nan 8.190 nan 0.000 0.444 549 W N 0.447 121.573 121.300 -0.291 0.000 2.335 549 W HA -0.147 4.533 4.660 0.033 0.000 0.311 549 W C 2.568 178.994 176.519 -0.156 0.000 1.213 549 W CA 1.628 58.870 57.345 -0.173 0.000 1.274 549 W CB -0.658 28.720 29.460 -0.138 0.000 1.148 549 W HN 0.242 nan 8.180 nan 0.000 0.498 550 E N -0.554 119.682 120.200 0.059 0.000 2.265 550 E HA -0.158 4.221 4.350 0.048 0.000 0.196 550 E C 1.086 177.669 176.600 -0.028 0.000 0.996 550 E CA 0.882 57.281 56.400 -0.002 0.000 0.832 550 E CB -0.264 29.411 29.700 -0.042 0.000 0.756 550 E HN 0.303 nan 8.360 nan 0.000 0.491 551 N N 0.424 119.081 118.700 -0.070 0.000 2.235 551 N HA 0.023 4.791 4.740 0.048 0.000 0.231 551 N C -0.407 175.125 175.510 0.037 0.000 1.177 551 N CA 0.291 53.335 53.050 -0.009 0.000 0.874 551 N CB 1.248 39.837 38.487 0.168 0.000 1.097 551 N HN 0.087 nan 8.380 nan 0.000 0.518 552 T N -2.567 111.983 114.554 -0.006 0.000 2.916 552 T HA 0.386 4.765 4.350 0.048 0.000 0.292 552 T C -0.048 174.646 174.700 -0.009 0.000 1.064 552 T CA -0.590 61.525 62.100 0.025 0.000 1.011 552 T CB 1.661 70.530 68.868 0.001 0.000 1.152 552 T HN -0.024 nan 8.240 nan 0.000 0.510 553 N N 0.390 119.091 118.700 0.001 0.000 2.696 553 N HA -0.099 4.669 4.740 0.048 0.000 0.256 553 N C 0.994 176.498 175.510 -0.010 0.000 1.031 553 N CA 1.549 54.593 53.050 -0.010 0.000 0.730 553 N CB -1.544 36.928 38.487 -0.026 0.000 0.894 553 N HN 1.682 nan 8.380 nan 0.000 0.544 554 G N -0.986 107.802 108.800 -0.020 0.000 2.233 554 G HA2 -0.380 3.608 3.960 0.048 0.000 0.270 554 G HA3 -0.380 3.608 3.960 0.048 0.000 0.270 554 G C 0.861 175.744 174.900 -0.028 0.000 1.011 554 G CA 0.683 45.765 45.100 -0.029 0.000 0.762 554 G HN 0.525 nan 8.290 nan 0.000 0.511 555 E N -0.254 119.930 120.200 -0.027 0.000 2.230 555 E HA 0.023 4.402 4.350 0.048 0.000 0.192 555 E C 2.406 178.982 176.600 -0.041 0.000 0.987 555 E CA 1.047 57.436 56.400 -0.019 0.000 0.841 555 E CB -0.002 29.700 29.700 0.003 0.000 0.783 555 E HN 0.509 nan 8.360 nan 0.000 0.481 556 S N -0.126 115.525 115.700 -0.082 0.000 2.470 556 S HA -0.079 4.420 4.470 0.048 0.000 0.222 556 S C 1.414 175.937 174.600 -0.129 0.000 1.024 556 S CA 1.702 59.830 58.200 -0.120 0.000 0.931 556 S CB -0.119 62.941 63.200 -0.232 0.000 0.791 556 S HN 0.362 nan 8.310 nan 0.000 0.513 557 T N -1.042 113.436 114.554 -0.127 0.000 8.709 557 T HA -0.271 4.108 4.350 0.048 0.000 0.337 557 T C 0.161 174.779 174.700 -0.137 0.000 1.937 557 T CA 1.302 63.342 62.100 -0.101 0.000 2.878 557 T CB -2.630 66.205 68.868 -0.055 0.000 2.537 557 T HN 1.170 nan 8.240 nan 0.000 1.198 558 A N 1.569 124.244 122.820 -0.241 0.000 2.409 558 A HA 0.554 4.903 4.320 0.048 0.000 0.262 558 A C 1.140 178.498 177.584 -0.376 0.000 1.113 558 A CA 0.322 52.176 52.037 -0.306 0.000 0.790 558 A CB 0.192 18.913 19.000 -0.464 0.000 1.046 558 A HN 0.613 nan 8.150 nan 0.000 0.496 559 D N 1.951 122.257 120.400 -0.156 0.000 2.220 559 D HA -0.266 4.402 4.640 0.048 0.000 0.198 559 D C 1.358 177.651 176.300 -0.012 0.000 1.001 559 D CA 2.101 56.073 54.000 -0.047 0.000 0.875 559 D CB -0.265 40.569 40.800 0.056 0.000 0.921 559 D HN 0.899 nan 8.370 nan 0.000 0.454 560 W N -0.377 120.958 121.300 0.058 0.000 3.256 560 W HA 0.589 5.275 4.660 0.043 0.000 0.269 560 W C 0.685 177.242 176.519 0.064 0.000 1.310 560 W CA 0.302 57.682 57.345 0.058 0.000 1.673 560 W CB -0.078 29.424 29.460 0.071 0.000 1.115 560 W HN 0.082 nan 8.180 nan 0.000 0.686 561 A N 1.031 123.503 122.820 -0.580 0.000 2.600 561 A HA 0.098 4.447 4.320 0.048 0.000 0.252 561 A C 1.925 179.360 177.584 -0.248 0.000 1.200 561 A CA -0.149 51.589 52.037 -0.498 0.000 0.981 561 A CB -0.064 18.283 19.000 -1.088 0.000 1.207 561 A HN 0.177 nan 8.150 nan 0.000 0.577 562 K N 0.249 120.531 120.400 -0.197 0.000 2.097 562 K HA -0.039 4.310 4.320 0.048 0.000 0.206 562 K C 0.439 177.009 176.600 -0.050 0.000 1.049 562 K CA 1.308 57.529 56.287 -0.109 0.000 0.933 562 K CB -0.229 32.221 32.500 -0.084 0.000 0.717 562 K HN 0.224 nan 8.250 nan 0.000 0.442 563 N N 1.008 119.693 118.700 -0.026 0.000 2.313 563 N HA 0.139 4.907 4.740 0.048 0.000 0.207 563 N C -0.352 175.174 175.510 0.026 0.000 1.141 563 N CA 0.149 53.199 53.050 0.000 0.000 0.830 563 N CB 0.247 38.738 38.487 0.006 0.000 1.008 563 N HN 0.175 nan 8.380 nan 0.000 0.481 564 L N 0.895 122.148 121.223 0.049 0.000 2.305 564 L HA 0.271 4.639 4.340 0.048 0.000 0.281 564 L C 0.672 177.621 176.870 0.132 0.000 1.085 564 L CA -0.123 54.803 54.840 0.143 0.000 0.813 564 L CB 0.859 43.060 42.059 0.236 0.000 1.157 564 L HN -0.267 nan 8.230 nan 0.000 0.436 565 K N 3.549 124.038 120.400 0.149 0.000 2.413 565 K HA 0.304 4.653 4.320 0.048 0.000 0.257 565 K C 0.656 177.352 176.600 0.159 0.000 0.946 565 K CA -0.536 55.803 56.287 0.086 0.000 0.823 565 K CB 1.729 34.234 32.500 0.009 0.000 1.109 565 K HN 0.501 nan 8.250 nan 0.000 0.427 566 R N 1.112 121.671 120.500 0.097 0.000 2.140 566 R HA -0.184 4.184 4.340 0.048 0.000 0.250 566 R C 1.291 177.646 176.300 0.092 0.000 1.150 566 R CA 1.557 57.704 56.100 0.079 0.000 0.966 566 R CB 0.110 30.262 30.300 -0.246 0.000 0.869 566 R HN 0.574 nan 8.270 nan 0.000 0.445 567 E N 0.748 120.946 120.200 -0.005 0.000 2.273 567 E HA -0.171 4.207 4.350 0.048 0.000 0.198 567 E C 0.532 177.098 176.600 -0.056 0.000 1.002 567 E CA 1.056 57.440 56.400 -0.027 0.000 0.828 567 E CB -0.140 29.537 29.700 -0.039 0.000 0.747 567 E HN 0.328 nan 8.360 nan 0.000 0.491 568 D N -0.757 119.565 120.400 -0.129 0.000 2.319 568 D HA 0.028 4.697 4.640 0.048 0.000 0.230 568 D C -0.264 175.683 176.300 -0.588 0.000 1.094 568 D CA 0.207 54.002 54.000 -0.343 0.000 0.856 568 D CB -0.146 40.385 40.800 -0.448 0.000 0.915 568 D HN 0.027 nan 8.370 nan 0.000 0.517 569 F N 0.152 120.096 119.950 -0.010 0.000 2.593 569 F HA 0.497 5.043 4.527 0.031 0.000 0.320 569 F C 0.617 176.421 175.800 0.007 0.000 1.060 569 F CA -0.917 57.091 58.000 0.014 0.000 0.940 569 F CB 1.791 40.823 39.000 0.054 0.000 1.268 569 F HN -0.475 nan 8.300 nan 0.000 0.475 570 R N 1.526 122.167 120.500 0.236 0.000 2.740 570 R HA 0.600 4.968 4.340 0.048 0.000 0.273 570 R C -1.589 174.801 176.300 0.151 0.000 0.998 570 R CA -0.929 55.257 56.100 0.144 0.000 0.900 570 R CB 2.402 32.756 30.300 0.090 0.000 1.223 570 R HN 0.607 nan 8.270 nan 0.000 0.466 571 L N 2.663 123.960 121.223 0.124 0.000 2.325 571 L HA 0.542 4.910 4.340 0.048 0.000 0.279 571 L C 0.061 177.007 176.870 0.128 0.000 1.054 571 L CA -0.816 54.100 54.840 0.127 0.000 0.804 571 L CB 0.982 43.110 42.059 0.115 0.000 1.200 571 L HN 0.262 nan 8.230 nan 0.000 0.436 572 L N 2.486 123.808 121.223 0.164 0.000 2.264 572 L HA 0.357 4.725 4.340 0.048 0.000 0.287 572 L C -0.376 176.583 176.870 0.149 0.000 1.039 572 L CA -0.524 54.441 54.840 0.208 0.000 0.829 572 L CB 1.017 43.282 42.059 0.344 0.000 1.211 572 L HN 0.709 nan 8.230 nan 0.000 0.427 573 c N 2.774 121.416 118.600 0.069 0.000 2.500 573 c HA 0.197 4.796 4.570 0.048 0.000 0.367 573 c C 2.082 176.090 174.090 -0.136 0.000 1.283 573 c CA -0.747 55.551 56.329 -0.053 0.000 2.456 573 c CB 0.854 43.333 42.510 -0.051 0.000 2.457 573 c HN 0.793 nan 8.230 nan 0.000 0.632 574 L N 1.305 122.340 121.223 -0.314 0.000 2.376 574 L HA -0.071 4.297 4.340 0.048 0.000 0.219 574 L C 1.778 178.517 176.870 -0.217 0.000 1.133 574 L CA 1.201 55.749 54.840 -0.486 0.000 0.816 574 L CB -0.455 41.293 42.059 -0.519 0.000 0.933 574 L HN 0.822 nan 8.230 nan 0.000 0.449 575 D N -0.975 119.359 120.400 -0.110 0.000 2.328 575 D HA 0.053 4.721 4.640 0.048 0.000 0.226 575 D C 1.428 177.744 176.300 0.027 0.000 1.066 575 D CA 0.721 54.698 54.000 -0.038 0.000 0.861 575 D CB 0.303 41.077 40.800 -0.042 0.000 0.912 575 D HN 0.204 nan 8.370 nan 0.000 0.521 576 G N -0.993 107.852 108.800 0.073 0.000 2.213 576 G HA2 -0.259 3.729 3.960 0.048 0.000 0.236 576 G HA3 -0.259 3.729 3.960 0.048 0.000 0.236 576 G C 0.565 175.521 174.900 0.094 0.000 0.991 576 G CA 0.293 45.466 45.100 0.121 0.000 0.629 576 G HN 0.492 nan 8.290 nan 0.000 0.517 577 T N 0.502 115.092 114.554 0.061 0.000 2.816 577 T HA 0.637 5.016 4.350 0.048 0.000 0.282 577 T C 0.425 175.163 174.700 0.064 0.000 0.993 577 T CA 0.037 62.167 62.100 0.049 0.000 0.994 577 T CB 0.753 69.635 68.868 0.024 0.000 1.025 577 T HN 0.351 nan 8.240 nan 0.000 0.529 578 R N 1.322 121.856 120.500 0.055 0.000 2.451 578 R HA 0.419 4.787 4.340 0.048 0.000 0.307 578 R C -0.638 175.693 176.300 0.051 0.000 0.965 578 R CA -0.581 55.557 56.100 0.063 0.000 0.865 578 R CB 1.464 31.801 30.300 0.062 0.000 1.174 578 R HN 0.451 nan 8.270 nan 0.000 0.455 579 K N 2.768 123.202 120.400 0.057 0.000 2.281 579 K HA 0.505 4.854 4.320 0.048 0.000 0.242 579 K C -2.551 174.087 176.600 0.064 0.000 0.971 579 K CA -2.202 54.116 56.287 0.052 0.000 0.834 579 K CB 1.758 34.286 32.500 0.047 0.000 1.181 579 K HN 0.176 nan 8.250 nan 0.000 0.435 580 P HA -0.084 nan 4.420 nan 0.000 0.271 580 P C 0.768 178.114 177.300 0.076 0.000 1.233 580 P CA -0.333 62.800 63.100 0.056 0.000 0.789 580 P CB 0.482 32.207 31.700 0.040 0.000 0.951 581 V N -0.805 119.140 119.914 0.052 0.000 3.383 581 V HA -0.133 4.016 4.120 0.048 0.000 0.272 581 V C 1.160 177.385 176.094 0.218 0.000 1.181 581 V CA 2.195 64.537 62.300 0.070 0.000 1.171 581 V CB -2.025 29.729 31.823 -0.115 0.000 0.800 581 V HN 0.638 nan 8.190 nan 0.000 0.515 582 T N -3.026 111.645 114.554 0.195 0.000 3.081 582 T HA 0.203 4.582 4.350 0.048 0.000 0.250 582 T C 1.034 175.859 174.700 0.208 0.000 1.100 582 T CA 0.573 62.865 62.100 0.321 0.000 1.038 582 T CB -0.004 69.005 68.868 0.234 0.000 0.962 582 T HN 0.460 nan 8.240 nan 0.000 0.516 583 E N 0.824 121.115 120.200 0.151 0.000 2.405 583 E HA 0.607 4.986 4.350 0.048 0.000 0.214 583 E C 1.558 178.228 176.600 0.118 0.000 1.101 583 E CA -0.149 56.316 56.400 0.108 0.000 1.254 583 E CB -0.281 29.464 29.700 0.075 0.000 1.240 583 E HN 0.521 nan 8.360 nan 0.000 0.439 584 A N 0.102 123.012 122.820 0.150 0.000 1.933 584 A HA -0.236 4.113 4.320 0.048 0.000 0.218 584 A C 2.040 179.755 177.584 0.218 0.000 1.175 584 A CA 1.290 53.425 52.037 0.163 0.000 0.628 584 A CB -0.169 18.916 19.000 0.142 0.000 0.814 584 A HN 0.256 nan 8.150 nan 0.000 0.444 585 Q N 0.593 120.478 119.800 0.142 0.000 2.291 585 Q HA -0.094 4.274 4.340 0.048 0.000 0.206 585 Q C 1.690 177.817 176.000 0.211 0.000 0.976 585 Q CA 1.804 57.699 55.803 0.154 0.000 0.875 585 Q CB -0.265 28.504 28.738 0.052 0.000 0.927 585 Q HN 0.725 nan 8.270 nan 0.000 0.450 586 S N -3.059 112.705 115.700 0.106 0.000 2.650 586 S HA 0.249 4.748 4.470 0.048 0.000 0.240 586 S C 0.113 174.658 174.600 -0.092 0.000 1.007 586 S CA -0.235 57.961 58.200 -0.007 0.000 0.984 586 S CB 0.135 63.336 63.200 0.000 0.000 0.910 586 S HN 0.266 nan 8.310 nan 0.000 0.509 587 c N 4.038 122.597 118.600 -0.068 0.000 3.432 587 c HA 0.523 5.122 4.570 0.048 0.000 0.242 587 c C -0.804 173.264 174.090 -0.037 0.000 1.152 587 c CA -0.371 55.899 56.329 -0.097 0.000 1.242 587 c CB -0.930 41.578 42.510 -0.003 0.000 1.802 587 c HN 0.755 nan 8.230 nan 0.000 0.577 588 H N 1.797 120.843 119.070 -0.040 0.000 2.928 588 H HA 0.440 5.029 4.556 0.055 0.000 0.371 588 H C -0.015 175.257 175.328 -0.094 0.000 1.186 588 H CA -0.903 55.121 56.048 -0.039 0.000 1.134 588 H CB 0.934 30.677 29.762 -0.033 0.000 1.824 588 H HN 0.314 nan 8.280 nan 0.000 0.554 589 L N 0.207 121.459 121.223 0.048 0.000 2.270 589 L HA 0.370 4.738 4.340 0.048 0.000 0.210 589 L C 0.900 177.765 176.870 -0.009 0.000 1.104 589 L CA 1.042 55.836 54.840 -0.078 0.000 0.804 589 L CB -0.102 41.919 42.059 -0.063 0.000 0.937 589 L HN 0.799 nan 8.230 nan 0.000 0.450 590 A N -0.750 122.129 122.820 0.099 0.000 2.489 590 A HA 0.451 4.799 4.320 0.048 0.000 0.293 590 A C -1.620 175.900 177.584 -0.107 0.000 1.004 590 A CA -0.415 51.637 52.037 0.026 0.000 0.626 590 A CB 1.024 19.980 19.000 -0.074 0.000 1.345 590 A HN -0.233 nan 8.150 nan 0.000 0.447 591 V N 0.657 120.450 119.914 -0.202 0.000 2.398 591 V HA 0.810 4.958 4.120 0.048 0.000 0.286 591 V C 0.273 176.110 176.094 -0.427 0.000 1.026 591 V CA 0.360 62.462 62.300 -0.330 0.000 0.868 591 V CB 0.868 32.519 31.823 -0.287 0.000 0.982 591 V HN 2.228 nan 8.190 nan 0.000 0.443 592 A N 8.458 130.876 122.820 -0.670 0.000 2.340 592 A HA 0.961 5.309 4.320 0.048 0.000 0.331 592 A C -2.788 174.331 177.584 -0.775 0.000 1.140 592 A CA -2.029 49.502 52.037 -0.844 0.000 0.801 592 A CB 1.536 19.922 19.000 -1.023 0.000 1.234 592 A HN 0.747 nan 8.150 nan 0.000 0.469 593 P HA 0.081 nan 4.420 nan 0.000 0.276 593 P C -0.630 176.707 177.300 0.061 0.000 1.235 593 P CA -0.315 62.642 63.100 -0.237 0.000 0.772 593 P CB 0.409 31.978 31.700 -0.217 0.000 0.871 594 N N 1.976 120.786 118.700 0.184 0.000 2.329 594 N HA -0.050 4.718 4.740 0.048 0.000 0.237 594 N C 0.602 176.460 175.510 0.580 0.000 1.258 594 N CA 0.405 53.708 53.050 0.422 0.000 0.866 594 N CB -0.229 38.436 38.487 0.297 0.000 1.102 594 N HN 0.510 nan 8.380 nan 0.000 0.440 595 H N -0.418 118.894 119.070 0.403 0.000 2.852 595 H HA 0.369 4.954 4.556 0.048 0.000 0.362 595 H C -0.035 175.470 175.328 0.294 0.000 1.122 595 H CA -0.386 55.867 56.048 0.340 0.000 1.419 595 H CB 0.639 30.576 29.762 0.293 0.000 1.401 595 H HN 0.596 nan 8.280 nan 0.000 0.609 596 A N 1.965 124.989 122.820 0.340 0.000 2.572 596 A HA 0.404 4.753 4.320 0.048 0.000 0.295 596 A C -0.887 176.794 177.584 0.163 0.000 1.072 596 A CA -0.725 51.429 52.037 0.195 0.000 0.691 596 A CB 1.148 20.104 19.000 -0.073 0.000 1.291 596 A HN 0.441 nan 8.150 nan 0.000 0.404 597 V N 1.594 121.625 119.914 0.195 0.000 2.572 597 V HA 0.420 4.569 4.120 0.048 0.000 0.291 597 V C 0.447 176.561 176.094 0.034 0.000 1.039 597 V CA 0.216 62.618 62.300 0.170 0.000 1.055 597 V CB 0.761 32.776 31.823 0.320 0.000 0.969 597 V HN 1.114 nan 8.190 nan 0.000 0.482 598 V N 2.351 122.240 119.914 -0.042 0.000 2.960 598 V HA 1.075 5.224 4.120 0.048 0.000 0.315 598 V C -0.276 175.761 176.094 -0.094 0.000 1.087 598 V CA -0.249 62.016 62.300 -0.059 0.000 0.982 598 V CB 1.973 33.761 31.823 -0.058 0.000 1.039 598 V HN 1.041 nan 8.190 nan 0.000 0.437 599 S N 1.626 117.288 115.700 -0.064 0.000 2.661 599 S HA 0.626 5.125 4.470 0.048 0.000 0.268 599 S C -0.793 173.781 174.600 -0.043 0.000 1.162 599 S CA -1.141 57.019 58.200 -0.066 0.000 0.817 599 S CB 1.672 64.852 63.200 -0.034 0.000 1.141 599 S HN 1.020 nan 8.310 nan 0.000 0.477 600 R N 0.742 121.220 120.500 -0.037 0.000 2.594 600 R HA 0.352 4.721 4.340 0.048 0.000 0.272 600 R C 1.766 178.064 176.300 -0.003 0.000 1.074 600 R CA 0.531 56.615 56.100 -0.027 0.000 1.105 600 R CB 0.677 30.960 30.300 -0.029 0.000 1.008 600 R HN 0.895 nan 8.270 nan 0.000 0.472 601 S N 1.460 117.161 115.700 0.002 0.000 2.400 601 S HA -0.183 4.316 4.470 0.048 0.000 0.232 601 S C 1.102 175.715 174.600 0.022 0.000 1.025 601 S CA 1.509 59.719 58.200 0.017 0.000 0.993 601 S CB -0.176 63.036 63.200 0.020 0.000 0.808 601 S HN 0.834 nan 8.310 nan 0.000 0.478 602 D N 0.441 120.850 120.400 0.013 0.000 2.338 602 D HA -0.023 4.646 4.640 0.048 0.000 0.239 602 D C 1.311 177.626 176.300 0.025 0.000 1.095 602 D CA 0.118 54.127 54.000 0.015 0.000 0.888 602 D CB -0.062 40.739 40.800 0.003 0.000 0.899 602 D HN 0.334 nan 8.370 nan 0.000 0.525 603 R N -0.614 119.910 120.500 0.039 0.000 2.556 603 R HA 0.284 4.652 4.340 0.048 0.000 0.276 603 R C 1.946 178.306 176.300 0.100 0.000 0.931 603 R CA 0.586 56.731 56.100 0.075 0.000 1.061 603 R CB -0.106 30.233 30.300 0.065 0.000 1.432 603 R HN 0.144 nan 8.270 nan 0.000 0.547 604 A N 1.816 124.677 122.820 0.069 0.000 1.940 604 A HA -0.248 4.100 4.320 0.048 0.000 0.221 604 A C 2.271 179.911 177.584 0.095 0.000 1.190 604 A CA 2.432 54.511 52.037 0.071 0.000 0.647 604 A CB -0.555 18.478 19.000 0.055 0.000 0.821 604 A HN 0.308 nan 8.150 nan 0.000 0.457 605 A N -1.774 121.107 122.820 0.101 0.000 1.902 605 A HA -0.231 4.117 4.320 0.048 0.000 0.217 605 A C 2.148 179.827 177.584 0.159 0.000 1.181 605 A CA 1.817 53.922 52.037 0.113 0.000 0.623 605 A CB -0.965 18.094 19.000 0.099 0.000 0.818 605 A HN 0.812 nan 8.150 nan 0.000 0.443 606 H N -0.639 118.469 119.070 0.064 0.000 2.357 606 H HA -0.071 4.513 4.556 0.048 0.000 0.301 606 H C 2.038 177.428 175.328 0.103 0.000 1.082 606 H CA 1.632 57.724 56.048 0.075 0.000 1.342 606 H CB 0.179 29.977 29.762 0.059 0.000 1.389 606 H HN 0.250 nan 8.280 nan 0.000 0.511 607 V N 1.130 121.085 119.914 0.068 0.000 2.343 607 V HA -0.228 3.920 4.120 0.048 0.000 0.247 607 V C 2.405 178.564 176.094 0.108 0.000 1.051 607 V CA 2.160 64.496 62.300 0.060 0.000 1.036 607 V CB -0.519 31.367 31.823 0.106 0.000 0.654 607 V HN 0.466 nan 8.190 nan 0.000 0.451 608 E N -0.272 119.995 120.200 0.111 0.000 2.051 608 E HA -0.295 4.083 4.350 0.048 0.000 0.192 608 E C 2.311 178.979 176.600 0.114 0.000 0.991 608 E CA 1.644 58.117 56.400 0.122 0.000 0.799 608 E CB -0.093 29.670 29.700 0.105 0.000 0.748 608 E HN 0.656 nan 8.360 nan 0.000 0.449 609 Q N 0.014 119.870 119.800 0.092 0.000 2.014 609 Q HA -0.193 4.176 4.340 0.048 0.000 0.207 609 Q C 2.236 178.299 176.000 0.104 0.000 0.993 609 Q CA 2.345 58.202 55.803 0.090 0.000 0.850 609 Q CB -0.025 28.768 28.738 0.092 0.000 0.916 609 Q HN 0.216 nan 8.270 nan 0.000 0.417 610 V N 0.911 120.860 119.914 0.058 0.000 2.287 610 V HA -0.303 3.845 4.120 0.048 0.000 0.248 610 V C 2.357 178.565 176.094 0.191 0.000 1.053 610 V CA 1.711 64.072 62.300 0.102 0.000 1.027 610 V CB -0.599 31.210 31.823 -0.022 0.000 0.646 610 V HN 0.428 nan 8.190 nan 0.000 0.447 611 L N -0.820 120.525 121.223 0.203 0.000 2.012 611 L HA -0.227 4.142 4.340 0.048 0.000 0.210 611 L C 2.467 179.446 176.870 0.183 0.000 1.073 611 L CA 1.758 56.747 54.840 0.249 0.000 0.748 611 L CB -0.526 41.712 42.059 0.298 0.000 0.891 611 L HN 0.321 nan 8.230 nan 0.000 0.431 612 L N -1.060 120.259 121.223 0.161 0.000 2.013 612 L HA -0.309 4.059 4.340 0.048 0.000 0.212 612 L C 2.693 179.645 176.870 0.136 0.000 1.073 612 L CA 1.576 56.493 54.840 0.129 0.000 0.753 612 L CB -0.830 41.298 42.059 0.115 0.000 0.890 612 L HN 0.353 nan 8.230 nan 0.000 0.432 613 H N -0.349 118.757 119.070 0.061 0.000 2.321 613 H HA -0.154 4.431 4.556 0.048 0.000 0.300 613 H C 2.321 177.673 175.328 0.039 0.000 1.087 613 H CA 1.538 57.609 56.048 0.038 0.000 1.319 613 H CB 0.017 29.805 29.762 0.044 0.000 1.379 613 H HN 0.172 nan 8.280 nan 0.000 0.501 614 Q N 0.257 120.050 119.800 -0.012 0.000 2.135 614 Q HA -0.216 4.152 4.340 0.048 0.000 0.204 614 Q C 2.361 178.346 176.000 -0.025 0.000 0.981 614 Q CA 2.020 57.852 55.803 0.048 0.000 0.856 614 Q CB -0.359 28.600 28.738 0.369 0.000 0.902 614 Q HN 0.854 nan 8.270 nan 0.000 0.425 615 Q N -0.786 118.989 119.800 -0.042 0.000 2.311 615 Q HA 0.057 4.426 4.340 0.048 0.000 0.203 615 Q C 1.559 177.485 176.000 -0.124 0.000 0.954 615 Q CA 1.045 56.783 55.803 -0.108 0.000 0.885 615 Q CB -0.049 28.680 28.738 -0.016 0.000 0.963 615 Q HN 0.219 nan 8.270 nan 0.000 0.471 616 A N 0.551 123.295 122.820 -0.126 0.000 2.206 616 A HA 0.116 4.465 4.320 0.048 0.000 0.211 616 A C 1.677 179.119 177.584 -0.237 0.000 1.158 616 A CA 0.450 52.415 52.037 -0.120 0.000 0.761 616 A CB -0.087 18.890 19.000 -0.039 0.000 0.801 616 A HN 0.450 nan 8.150 nan 0.000 0.473 617 L N -3.349 117.619 121.223 -0.426 0.000 2.609 617 L HA 0.271 4.639 4.340 0.048 0.000 0.230 617 L C 0.785 177.162 176.870 -0.822 0.000 1.064 617 L CA 0.400 54.816 54.840 -0.705 0.000 0.873 617 L CB 0.207 41.606 42.059 -1.100 0.000 1.139 617 L HN 0.349 nan 8.230 nan 0.000 0.490 618 F N -0.180 119.655 119.950 -0.191 0.000 2.781 618 F HA 0.396 4.952 4.527 0.047 0.000 0.322 618 F C 1.436 176.952 175.800 -0.473 0.000 1.108 618 F CA -0.741 57.085 58.000 -0.291 0.000 1.179 618 F CB -0.300 38.531 39.000 -0.282 0.000 1.072 618 F HN -0.138 nan 8.300 nan 0.000 0.545 619 G N 0.310 108.964 108.800 -0.245 0.000 2.516 619 G HA2 0.074 4.063 3.960 0.048 0.000 0.276 619 G HA3 0.074 4.063 3.960 0.048 0.000 0.276 619 G C 1.106 175.992 174.900 -0.025 0.000 1.390 619 G CA -0.258 44.733 45.100 -0.181 0.000 1.050 619 G HN 0.164 nan 8.290 nan 0.000 0.519 620 K N -0.780 119.705 120.400 0.141 0.000 2.074 620 K HA -0.102 4.247 4.320 0.048 0.000 0.209 620 K C 1.415 178.018 176.600 0.004 0.000 1.048 620 K CA 1.919 58.251 56.287 0.076 0.000 0.926 620 K CB -0.156 32.376 32.500 0.053 0.000 0.713 620 K HN 0.529 nan 8.250 nan 0.000 0.444 621 N N -0.191 118.503 118.700 -0.011 0.000 2.351 621 N HA 0.125 4.893 4.740 0.048 0.000 0.254 621 N C -0.435 175.044 175.510 -0.051 0.000 1.241 621 N CA -0.398 52.636 53.050 -0.028 0.000 0.883 621 N CB 1.224 39.698 38.487 -0.021 0.000 1.202 621 N HN 0.155 nan 8.380 nan 0.000 0.512 622 G N 0.796 109.549 108.800 -0.079 0.000 2.647 622 G HA2 -0.102 3.886 3.960 0.048 0.000 0.234 622 G HA3 -0.102 3.886 3.960 0.048 0.000 0.234 622 G C 0.833 175.658 174.900 -0.124 0.000 1.252 622 G CA -0.147 44.873 45.100 -0.134 0.000 0.846 622 G HN 0.166 nan 8.290 nan 0.000 0.589 623 K N 0.274 120.581 120.400 -0.155 0.000 2.211 623 K HA -0.090 4.259 4.320 0.048 0.000 0.204 623 K C 0.788 177.330 176.600 -0.096 0.000 1.047 623 K CA 1.370 57.588 56.287 -0.114 0.000 0.935 623 K CB 0.087 32.515 32.500 -0.121 0.000 0.728 623 K HN 0.508 nan 8.250 nan 0.000 0.452 624 N N -0.830 117.789 118.700 -0.134 0.000 2.240 624 N HA -0.008 4.761 4.740 0.048 0.000 0.240 624 N C 0.873 176.430 175.510 0.078 0.000 1.277 624 N CA -0.013 53.023 53.050 -0.024 0.000 0.873 624 N CB 0.062 38.553 38.487 0.008 0.000 1.222 624 N HN 0.141 nan 8.380 nan 0.000 0.507 625 c N 2.381 120.990 118.600 0.015 0.000 2.786 625 c HA 0.070 4.669 4.570 0.048 0.000 0.290 625 c C -0.395 173.697 174.090 0.004 0.000 1.244 625 c CA 1.356 57.697 56.329 0.021 0.000 1.764 625 c CB -1.040 41.428 42.510 -0.069 0.000 2.097 625 c HN 0.149 nan 8.230 nan 0.000 0.456 626 P HA -0.157 nan 4.420 nan 0.000 0.214 626 P C 1.110 178.419 177.300 0.015 0.000 1.172 626 P CA 2.494 65.587 63.100 -0.011 0.000 0.925 626 P CB -0.329 31.365 31.700 -0.011 0.000 0.793 627 D N -0.617 119.800 120.400 0.028 0.000 2.092 627 D HA -0.169 4.500 4.640 0.048 0.000 0.193 627 D C 1.742 178.085 176.300 0.071 0.000 0.994 627 D CA 1.452 55.477 54.000 0.041 0.000 0.828 627 D CB -0.204 40.618 40.800 0.036 0.000 0.963 627 D HN 0.359 nan 8.370 nan 0.000 0.450 628 K N -1.422 119.047 120.400 0.115 0.000 2.312 628 K HA 0.151 4.500 4.320 0.048 0.000 0.206 628 K C 0.141 176.900 176.600 0.266 0.000 1.121 628 K CA -0.067 56.323 56.287 0.171 0.000 0.923 628 K CB 1.307 33.924 32.500 0.195 0.000 1.162 628 K HN -0.002 nan 8.250 nan 0.000 0.478 629 F N 0.462 120.473 119.950 0.103 0.000 2.635 629 F HA 0.289 4.845 4.527 0.048 0.000 0.314 629 F C -1.899 173.917 175.800 0.026 0.000 1.119 629 F CA -1.177 56.827 58.000 0.006 0.000 1.000 629 F CB 1.377 40.281 39.000 -0.161 0.000 1.278 629 F HN -0.099 nan 8.300 nan 0.000 0.446 630 c N 7.230 125.223 118.600 -1.010 0.000 2.316 630 c HA 0.351 4.950 4.570 0.048 0.000 0.324 630 c C 1.639 174.995 174.090 -1.224 0.000 1.226 630 c CA -0.767 55.074 56.329 -0.812 0.000 1.450 630 c CB 0.487 42.750 42.510 -0.411 0.000 2.123 630 c HN 1.047 nan 8.230 nan 0.000 0.454 631 L N 1.431 121.953 121.223 -1.169 0.000 2.187 631 L HA -0.100 4.268 4.340 0.048 0.000 0.213 631 L C 0.997 177.372 176.870 -0.825 0.000 1.100 631 L CA 1.891 56.019 54.840 -1.186 0.000 0.765 631 L CB -0.091 41.065 42.059 -1.505 0.000 0.904 631 L HN 0.691 nan 8.230 nan 0.000 0.437 632 F N -0.554 119.173 119.950 -0.372 0.000 2.668 632 F HA 0.270 4.826 4.527 0.049 0.000 0.297 632 F C 0.412 176.125 175.800 -0.144 0.000 1.124 632 F CA -0.364 57.509 58.000 -0.212 0.000 1.353 632 F CB -0.222 38.651 39.000 -0.211 0.000 0.992 632 F HN -0.191 nan 8.300 nan 0.000 0.524 633 K N -0.079 120.277 120.400 -0.073 0.000 2.375 633 K HA 0.644 4.992 4.320 0.048 0.000 0.249 633 K C 0.340 176.923 176.600 -0.027 0.000 0.942 633 K CA -0.375 55.884 56.287 -0.046 0.000 0.806 633 K CB 1.841 34.282 32.500 -0.099 0.000 1.227 633 K HN -0.081 nan 8.250 nan 0.000 0.430 634 S N 0.462 116.178 115.700 0.026 0.000 2.865 634 S HA 0.043 4.541 4.470 0.048 0.000 0.229 634 S C -1.138 173.504 174.600 0.070 0.000 0.759 634 S CA -0.289 57.945 58.200 0.056 0.000 1.142 634 S CB -1.020 62.235 63.200 0.092 0.000 1.380 634 S HN 0.716 nan 8.310 nan 0.000 0.525 635 E N 0.143 120.373 120.200 0.051 0.000 2.246 635 E HA -0.258 4.120 4.350 0.048 0.000 0.173 635 E C 0.309 176.959 176.600 0.083 0.000 1.532 635 E CA 0.703 57.136 56.400 0.054 0.000 0.672 635 E CB -2.796 26.934 29.700 0.051 0.000 1.078 635 E HN 0.775 nan 8.360 nan 0.000 0.338 636 T N -0.753 113.852 114.554 0.085 0.000 6.157 636 T HA -0.282 4.096 4.350 0.048 0.000 0.281 636 T C 0.654 175.456 174.700 0.171 0.000 2.039 636 T CA 2.075 64.246 62.100 0.118 0.000 3.312 636 T CB -0.697 68.242 68.868 0.120 0.000 1.589 636 T HN 0.588 nan 8.240 nan 0.000 1.129 637 K N 0.687 121.184 120.400 0.161 0.000 2.358 637 K HA 0.345 4.693 4.320 0.048 0.000 0.197 637 K C 0.628 177.343 176.600 0.192 0.000 1.025 637 K CA 0.405 56.803 56.287 0.185 0.000 1.104 637 K CB 0.182 32.782 32.500 0.166 0.000 0.855 637 K HN 0.649 nan 8.250 nan 0.000 0.531 638 N N 1.680 120.488 118.700 0.179 0.000 2.642 638 N HA -0.191 4.578 4.740 0.048 0.000 0.269 638 N C -1.336 174.294 175.510 0.200 0.000 1.073 638 N CA -0.031 53.139 53.050 0.201 0.000 0.748 638 N CB -0.965 37.664 38.487 0.237 0.000 0.894 638 N HN 0.163 nan 8.380 nan 0.000 0.548 639 L N 1.794 123.122 121.223 0.175 0.000 2.264 639 L HA 0.351 4.719 4.340 0.048 0.000 0.289 639 L C 1.562 178.506 176.870 0.123 0.000 1.044 639 L CA -0.622 54.307 54.840 0.148 0.000 0.807 639 L CB 0.906 43.044 42.059 0.131 0.000 1.192 639 L HN 0.419 nan 8.230 nan 0.000 0.425 640 L N 1.715 122.971 121.223 0.056 0.000 4.081 640 L HA -0.326 4.042 4.340 0.048 0.000 0.374 640 L C -0.493 176.050 176.870 -0.544 0.000 0.713 640 L CA 1.525 56.257 54.840 -0.181 0.000 2.809 640 L CB -1.132 40.802 42.059 -0.208 0.000 0.820 640 L HN 0.437 nan 8.230 nan 0.000 0.697 641 F N -0.601 119.488 119.950 0.232 0.000 2.619 641 F HA 0.440 4.995 4.527 0.046 0.000 0.308 641 F C 0.443 176.351 175.800 0.180 0.000 1.097 641 F CA -1.004 57.141 58.000 0.241 0.000 0.953 641 F CB 0.820 40.007 39.000 0.311 0.000 1.287 641 F HN -0.172 nan 8.300 nan 0.000 0.446 642 N N 2.000 120.889 118.700 0.316 0.000 2.492 642 N HA -0.005 4.763 4.740 0.048 0.000 0.262 642 N C 0.530 176.105 175.510 0.109 0.000 1.202 642 N CA 0.256 53.403 53.050 0.163 0.000 0.926 642 N CB 0.829 39.329 38.487 0.022 0.000 1.078 642 N HN 0.636 nan 8.380 nan 0.000 0.454 643 D N 0.669 121.124 120.400 0.091 0.000 2.354 643 D HA -0.147 4.521 4.640 0.048 0.000 0.216 643 D C 0.857 177.150 176.300 -0.012 0.000 0.970 643 D CA 0.990 55.027 54.000 0.062 0.000 0.905 643 D CB 0.032 40.865 40.800 0.056 0.000 0.903 643 D HN 0.596 nan 8.370 nan 0.000 0.508 644 N N -0.081 118.578 118.700 -0.069 0.000 2.276 644 N HA -0.050 4.719 4.740 0.048 0.000 0.212 644 N C -0.339 175.058 175.510 -0.187 0.000 1.127 644 N CA -0.074 52.903 53.050 -0.122 0.000 0.834 644 N CB -0.206 38.193 38.487 -0.147 0.000 1.014 644 N HN -0.276 nan 8.380 nan 0.000 0.491 645 T N 0.650 115.047 114.554 -0.261 0.000 2.779 645 T HA 0.045 4.423 4.350 0.048 0.000 0.296 645 T C 0.883 175.239 174.700 -0.574 0.000 0.938 645 T CA -0.274 61.534 62.100 -0.486 0.000 1.119 645 T CB 1.810 70.186 68.868 -0.820 0.000 0.891 645 T HN 0.258 nan 8.240 nan 0.000 0.526 646 E N 1.236 121.196 120.200 -0.399 0.000 2.042 646 E HA 0.023 4.401 4.350 0.048 0.000 0.189 646 E C 0.821 177.225 176.600 -0.326 0.000 0.974 646 E CA 0.597 56.835 56.400 -0.270 0.000 0.806 646 E CB 0.326 29.932 29.700 -0.157 0.000 0.769 646 E HN 0.847 nan 8.360 nan 0.000 0.451 647 c N -1.937 116.444 118.600 -0.366 0.000 3.306 647 c HA 0.564 5.163 4.570 0.048 0.000 0.335 647 c C -1.210 172.755 174.090 -0.209 0.000 1.382 647 c CA -1.356 54.831 56.329 -0.237 0.000 1.254 647 c CB 0.111 42.590 42.510 -0.051 0.000 1.555 647 c HN 0.139 nan 8.230 nan 0.000 0.463 648 L N 2.504 123.696 121.223 -0.051 0.000 2.264 648 L HA 0.655 5.024 4.340 0.048 0.000 0.289 648 L C 0.788 177.687 176.870 0.048 0.000 1.044 648 L CA -0.026 54.828 54.840 0.023 0.000 0.807 648 L CB 1.207 43.331 42.059 0.109 0.000 1.192 648 L HN 1.007 nan 8.230 nan 0.000 0.425 649 A N 4.404 127.257 122.820 0.055 0.000 2.303 649 A HA 0.525 4.873 4.320 0.048 0.000 0.317 649 A C -0.182 177.449 177.584 0.078 0.000 1.149 649 A CA -0.692 51.379 52.037 0.057 0.000 0.822 649 A CB 0.664 19.694 19.000 0.049 0.000 1.131 649 A HN 0.688 nan 8.150 nan 0.000 0.493 650 K N 0.858 121.297 120.400 0.065 0.000 2.219 650 K HA 0.249 4.597 4.320 0.048 0.000 0.258 650 K C 0.513 177.161 176.600 0.080 0.000 1.008 650 K CA -0.236 56.093 56.287 0.070 0.000 0.928 650 K CB 0.565 33.098 32.500 0.055 0.000 0.983 650 K HN 0.636 nan 8.250 nan 0.000 0.484 651 L N 0.915 122.191 121.223 0.088 0.000 2.130 651 L HA 0.084 4.452 4.340 0.048 0.000 0.200 651 L C 0.786 177.713 176.870 0.095 0.000 1.075 651 L CA 0.598 55.508 54.840 0.115 0.000 0.768 651 L CB -0.428 41.708 42.059 0.127 0.000 0.933 651 L HN 1.011 nan 8.230 nan 0.000 0.451 652 G N -0.211 108.634 108.800 0.074 0.000 3.391 652 G HA2 0.065 4.054 3.960 0.048 0.000 0.675 652 G HA3 0.065 4.054 3.960 0.048 0.000 0.675 652 G C 0.631 175.569 174.900 0.063 0.000 0.899 652 G CA 0.077 45.211 45.100 0.058 0.000 0.755 652 G HN 0.801 nan 8.290 nan 0.000 0.475 653 G N 2.146 110.979 108.800 0.054 0.000 2.184 653 G HA2 -0.079 3.910 3.960 0.048 0.000 0.206 653 G HA3 -0.079 3.910 3.960 0.048 0.000 0.206 653 G C 0.652 175.587 174.900 0.059 0.000 0.995 653 G CA 0.447 45.578 45.100 0.052 0.000 0.651 653 G HN 1.960 nan 8.290 nan 0.000 0.511 654 R N 0.027 120.565 120.500 0.063 0.000 2.727 654 R HA -0.161 4.207 4.340 0.048 0.000 0.224 654 R C -1.653 174.689 176.300 0.070 0.000 0.789 654 R CA 0.900 57.038 56.100 0.063 0.000 0.532 654 R CB -1.275 29.055 30.300 0.051 0.000 1.130 654 R HN 0.576 nan 8.270 nan 0.000 0.511 655 P HA -0.022 nan 4.420 nan 0.000 0.269 655 P C 0.281 177.647 177.300 0.109 0.000 1.209 655 P CA 0.124 63.289 63.100 0.108 0.000 0.776 655 P CB 0.824 32.627 31.700 0.172 0.000 0.876 656 T N -0.374 114.228 114.554 0.081 0.000 2.847 656 T HA 0.154 4.533 4.350 0.048 0.000 0.279 656 T C 1.356 176.119 174.700 0.106 0.000 0.984 656 T CA -0.357 61.788 62.100 0.074 0.000 0.988 656 T CB 0.186 69.053 68.868 -0.002 0.000 1.040 656 T HN 0.519 nan 8.240 nan 0.000 0.528 657 Y N 0.260 120.623 120.300 0.105 0.000 2.207 657 Y HA -0.032 4.546 4.550 0.047 0.000 0.287 657 Y C 2.082 178.098 175.900 0.192 0.000 1.156 657 Y CA 1.525 59.717 58.100 0.153 0.000 1.182 657 Y CB -0.886 37.626 38.460 0.087 0.000 0.979 657 Y HN 0.759 nan 8.280 nan 0.000 0.521 658 E N 0.706 120.443 120.200 -0.772 0.000 2.047 658 E HA -0.177 4.201 4.350 0.048 0.000 0.191 658 E C 2.036 178.565 176.600 -0.118 0.000 0.987 658 E CA 1.485 57.599 56.400 -0.477 0.000 0.799 658 E CB -0.181 29.208 29.700 -0.519 0.000 0.752 658 E HN 0.696 nan 8.360 nan 0.000 0.449 659 E N 0.286 120.441 120.200 -0.076 0.000 2.031 659 E HA -0.224 4.155 4.350 0.048 0.000 0.193 659 E C 1.949 178.583 176.600 0.056 0.000 0.994 659 E CA 1.144 57.545 56.400 0.002 0.000 0.800 659 E CB -0.253 29.461 29.700 0.023 0.000 0.752 659 E HN 0.253 nan 8.360 nan 0.000 0.447 660 Y N 1.564 121.886 120.300 0.037 0.000 2.081 660 Y HA -0.241 4.338 4.550 0.049 0.000 0.280 660 Y C 1.961 177.925 175.900 0.108 0.000 1.163 660 Y CA 1.634 59.785 58.100 0.084 0.000 1.135 660 Y CB -0.277 38.257 38.460 0.124 0.000 0.970 660 Y HN -0.048 nan 8.280 nan 0.000 0.498 661 L N 0.047 121.362 121.223 0.153 0.000 2.275 661 L HA 0.066 4.434 4.340 0.048 0.000 0.215 661 L C 1.124 178.038 176.870 0.074 0.000 1.119 661 L CA 0.593 55.525 54.840 0.153 0.000 0.790 661 L CB -1.294 40.993 42.059 0.380 0.000 0.919 661 L HN 0.526 nan 8.230 nan 0.000 0.443 662 G N -0.644 108.167 108.800 0.018 0.000 2.767 662 G HA2 -0.223 3.766 3.960 0.048 0.000 0.686 662 G HA3 -0.223 3.766 3.960 0.048 0.000 0.686 662 G C 0.387 175.307 174.900 0.033 0.000 1.213 662 G CA -0.225 44.877 45.100 0.003 0.000 0.803 662 G HN 0.046 nan 8.290 nan 0.000 0.603 663 T N 1.351 115.909 114.554 0.007 0.000 2.881 663 T HA -0.074 4.305 4.350 0.048 0.000 0.270 663 T C 2.116 176.827 174.700 0.018 0.000 1.068 663 T CA 1.867 63.971 62.100 0.007 0.000 1.131 663 T CB -0.111 68.755 68.868 -0.004 0.000 0.871 663 T HN 0.591 nan 8.240 nan 0.000 0.479 664 E N 0.710 120.926 120.200 0.026 0.000 2.005 664 E HA -0.140 4.239 4.350 0.048 0.000 0.198 664 E C 1.946 178.596 176.600 0.084 0.000 1.010 664 E CA 1.344 57.764 56.400 0.034 0.000 0.825 664 E CB -0.606 29.105 29.700 0.018 0.000 0.769 664 E HN 0.512 nan 8.360 nan 0.000 0.456 665 Y N 1.765 122.032 120.300 -0.056 0.000 2.165 665 Y HA -0.200 4.380 4.550 0.050 0.000 0.286 665 Y C 2.338 178.202 175.900 -0.060 0.000 1.155 665 Y CA 0.802 58.865 58.100 -0.060 0.000 1.164 665 Y CB -0.547 37.880 38.460 -0.054 0.000 0.978 665 Y HN -0.181 nan 8.280 nan 0.000 0.513 666 V N 0.081 119.958 119.914 -0.061 0.000 2.332 666 V HA -0.365 3.783 4.120 0.048 0.000 0.248 666 V C 2.534 178.536 176.094 -0.152 0.000 1.055 666 V CA 2.606 64.825 62.300 -0.136 0.000 1.038 666 V CB -1.556 30.288 31.823 0.034 0.000 0.651 666 V HN 0.646 nan 8.190 nan 0.000 0.450 667 T N -0.842 113.669 114.554 -0.071 0.000 2.737 667 T HA -0.149 4.229 4.350 0.048 0.000 0.265 667 T C 2.024 176.663 174.700 -0.101 0.000 1.038 667 T CA 1.480 63.545 62.100 -0.059 0.000 1.144 667 T CB -0.685 68.169 68.868 -0.023 0.000 0.866 667 T HN 0.489 nan 8.240 nan 0.000 0.434 668 A N 2.113 124.878 122.820 -0.090 0.000 1.896 668 A HA -0.108 4.240 4.320 0.048 0.000 0.220 668 A C 2.452 179.933 177.584 -0.173 0.000 1.206 668 A CA 2.140 54.127 52.037 -0.084 0.000 0.647 668 A CB -1.140 17.866 19.000 0.009 0.000 0.828 668 A HN 0.647 nan 8.150 nan 0.000 0.455 669 I N -0.623 119.733 120.570 -0.357 0.000 2.179 669 I HA -0.274 3.924 4.170 0.048 0.000 0.242 669 I C 3.015 178.918 176.117 -0.356 0.000 1.088 669 I CA 1.032 62.035 61.300 -0.495 0.000 1.357 669 I CB -0.532 36.848 38.000 -1.033 0.000 1.051 669 I HN 0.395 nan 8.210 nan 0.000 0.409 670 A N 1.317 123.967 122.820 -0.284 0.000 1.865 670 A HA -0.250 4.099 4.320 0.048 0.000 0.217 670 A C 2.110 179.670 177.584 -0.041 0.000 1.191 670 A CA 2.096 54.081 52.037 -0.086 0.000 0.623 670 A CB -0.907 18.090 19.000 -0.005 0.000 0.826 670 A HN 0.451 nan 8.150 nan 0.000 0.444 671 N N -0.412 118.259 118.700 -0.049 0.000 2.137 671 N HA -0.177 4.592 4.740 0.048 0.000 0.190 671 N C 1.626 177.131 175.510 -0.009 0.000 1.017 671 N CA 1.724 54.761 53.050 -0.021 0.000 0.859 671 N CB -0.403 38.067 38.487 -0.027 0.000 1.002 671 N HN 0.437 nan 8.380 nan 0.000 0.428 672 L N 1.993 123.195 121.223 -0.035 0.000 2.072 672 L HA -0.011 4.357 4.340 0.048 0.000 0.205 672 L C 1.810 178.713 176.870 0.056 0.000 1.079 672 L CA 1.628 56.464 54.840 -0.007 0.000 0.752 672 L CB -0.392 41.630 42.059 -0.063 0.000 0.906 672 L HN -0.147 nan 8.230 nan 0.000 0.436 673 K N 0.361 120.780 120.400 0.032 0.000 2.360 673 K HA -0.149 4.199 4.320 0.048 0.000 0.201 673 K C 1.835 178.491 176.600 0.094 0.000 1.046 673 K CA 0.971 57.306 56.287 0.080 0.000 0.945 673 K CB -0.262 32.286 32.500 0.080 0.000 0.750 673 K HN 0.498 nan 8.250 nan 0.000 0.464 674 K N -0.212 120.232 120.400 0.074 0.000 2.283 674 K HA -0.055 4.294 4.320 0.048 0.000 0.202 674 K C 2.090 178.740 176.600 0.083 0.000 1.048 674 K CA 0.875 57.203 56.287 0.069 0.000 0.948 674 K CB -0.088 32.442 32.500 0.049 0.000 0.742 674 K HN 0.070 nan 8.250 nan 0.000 0.458 675 c N 0.709 119.381 118.600 0.120 0.000 2.485 675 c HA 0.087 4.686 4.570 0.048 0.000 0.277 675 c C 1.478 175.661 174.090 0.155 0.000 1.376 675 c CA 0.002 56.419 56.329 0.146 0.000 1.759 675 c CB -0.299 42.358 42.510 0.245 0.000 1.970 675 c HN 0.287 nan 8.230 nan 0.000 0.509 682 E N 2.783 122.958 120.200 -0.042 0.000 3.243 682 E HA 0.067 4.446 4.350 0.048 0.000 0.178 682 E C -0.244 176.336 176.600 -0.033 0.000 1.421 682 E CA 1.112 57.486 56.400 -0.044 0.000 0.787 682 E CB -0.997 28.679 29.700 -0.040 0.000 1.099 682 E HN 1.745 nan 8.360 nan 0.000 0.396 683 A N 1.506 124.301 122.820 -0.042 0.000 4.648 683 A HA -0.153 4.196 4.320 0.048 0.000 0.153 683 A C 0.932 178.493 177.584 -0.039 0.000 1.226 683 A CA 0.180 52.199 52.037 -0.031 0.000 1.066 683 A CB -2.146 16.851 19.000 -0.005 0.000 0.861 683 A HN 0.888 nan 8.150 nan 0.000 0.599 684 c N 0.635 119.200 118.600 -0.059 0.000 3.171 684 c HA 0.433 5.032 4.570 0.048 0.000 0.472 684 c C 1.573 175.634 174.090 -0.048 0.000 1.380 684 c CA 1.555 57.851 56.329 -0.055 0.000 1.265 684 c CB -2.796 39.672 42.510 -0.070 0.000 1.480 684 c HN 2.415 nan 8.230 nan 0.000 0.621 685 A N 0.000 122.801 122.820 -0.032 0.000 2.254 685 A HA 0.000 4.349 4.320 0.048 0.000 0.244 685 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 685 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486