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 2ocu_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.754 175.900 -0.244 0.000 1.272 342 Y CA 0.000 57.921 58.100 -0.299 0.000 1.940 342 Y CB 0.000 38.277 38.460 -0.305 0.000 1.050 343 T N 2.338 117.247 114.554 0.591 0.000 3.400 343 T HA 0.141 4.525 4.350 0.057 0.000 0.254 343 T C 0.189 175.022 174.700 0.222 0.000 1.153 343 T CA 0.342 62.798 62.100 0.595 0.000 1.012 343 T CB -0.714 68.542 68.868 0.648 0.000 0.994 343 T HN 0.284 nan 8.240 nan 0.000 0.555 344 R N 0.617 121.138 120.500 0.035 0.000 2.343 344 R HA 0.555 4.929 4.340 0.057 0.000 0.320 344 R C -1.517 174.788 176.300 0.007 0.000 0.956 344 R CA -0.457 55.622 56.100 -0.035 0.000 0.836 344 R CB 1.235 31.436 30.300 -0.165 0.000 1.151 344 R HN 0.054 nan 8.270 nan 0.000 0.450 345 V N 5.427 125.360 119.914 0.033 0.000 2.459 345 V HA 0.320 4.474 4.120 0.057 0.000 0.295 345 V C -0.419 175.691 176.094 0.027 0.000 1.029 345 V CA -0.759 61.584 62.300 0.072 0.000 0.874 345 V CB 2.000 33.930 31.823 0.178 0.000 0.985 345 V HN 0.510 nan 8.190 nan 0.000 0.438 346 V N 4.885 124.813 119.914 0.024 0.000 2.348 346 V HA 0.273 4.427 4.120 0.057 0.000 0.270 346 V C -0.113 176.020 176.094 0.065 0.000 1.037 346 V CA -0.539 61.767 62.300 0.010 0.000 0.872 346 V CB 1.108 32.913 31.823 -0.030 0.000 1.002 346 V HN 0.835 nan 8.190 nan 0.000 0.464 347 W N 4.985 126.220 121.300 -0.108 0.000 2.313 347 W HA 0.386 5.079 4.660 0.056 0.000 0.328 347 W C -0.277 176.221 176.519 -0.035 0.000 1.197 347 W CA -0.586 56.733 57.345 -0.044 0.000 1.235 347 W CB 1.706 31.144 29.460 -0.037 0.000 1.158 347 W HN 0.565 nan 8.180 nan 0.000 0.578 348 c N 5.715 124.157 118.600 -0.263 0.000 2.264 348 c HA 0.698 5.302 4.570 0.057 0.000 0.324 348 c C 0.383 174.478 174.090 0.007 0.000 1.267 348 c CA -0.347 55.906 56.329 -0.126 0.000 1.618 348 c CB -0.937 41.443 42.510 -0.218 0.000 2.278 348 c HN 0.571 nan 8.230 nan 0.000 0.499 349 A N 5.221 128.100 122.820 0.100 0.000 2.331 349 A HA 0.635 4.989 4.320 0.057 0.000 0.283 349 A C -0.408 177.191 177.584 0.025 0.000 1.142 349 A CA -0.269 51.843 52.037 0.124 0.000 0.812 349 A CB 0.610 19.691 19.000 0.134 0.000 1.074 349 A HN 0.828 nan 8.150 nan 0.000 0.497 350 V N 2.993 122.918 119.914 0.018 0.000 2.304 350 V HA 0.611 4.765 4.120 0.057 0.000 0.269 350 V C 0.872 176.940 176.094 -0.042 0.000 1.036 350 V CA 0.864 63.139 62.300 -0.041 0.000 0.840 350 V CB -0.347 31.441 31.823 -0.060 0.000 1.036 350 V HN 1.925 nan 8.190 nan 0.000 0.466 351 G N 7.257 116.024 108.800 -0.054 0.000 2.795 351 G HA2 -0.111 3.883 3.960 0.057 0.000 0.664 351 G HA3 -0.111 3.883 3.960 0.057 0.000 0.664 351 G C -2.024 172.866 174.900 -0.016 0.000 1.381 351 G CA -0.307 44.762 45.100 -0.052 0.000 0.853 351 G HN 0.515 nan 8.290 nan 0.000 0.545 352 P HA 0.016 nan 4.420 nan 0.000 0.217 352 P C 1.506 178.819 177.300 0.021 0.000 1.150 352 P CA 1.904 65.005 63.100 0.000 0.000 0.832 352 P CB 0.048 31.745 31.700 -0.006 0.000 0.787 353 E N -0.392 119.825 120.200 0.029 0.000 2.158 353 E HA -0.112 4.273 4.350 0.057 0.000 0.191 353 E C 1.948 178.592 176.600 0.074 0.000 0.982 353 E CA 0.634 57.065 56.400 0.053 0.000 0.823 353 E CB -0.304 29.433 29.700 0.062 0.000 0.766 353 E HN 0.403 nan 8.360 nan 0.000 0.468 354 E N 1.051 121.296 120.200 0.076 0.000 2.106 354 E HA -0.200 4.185 4.350 0.057 0.000 0.192 354 E C 2.161 178.826 176.600 0.108 0.000 0.984 354 E CA 0.596 57.060 56.400 0.107 0.000 0.806 354 E CB 0.021 29.788 29.700 0.112 0.000 0.750 354 E HN 0.233 nan 8.360 nan 0.000 0.458 355 Q N 1.365 121.209 119.800 0.072 0.000 2.061 355 Q HA -0.232 4.142 4.340 0.057 0.000 0.204 355 Q C 2.234 178.267 176.000 0.054 0.000 0.984 355 Q CA 1.509 57.347 55.803 0.058 0.000 0.846 355 Q CB -0.001 28.753 28.738 0.027 0.000 0.902 355 Q HN 0.031 nan 8.270 nan 0.000 0.421 356 K N 0.615 121.045 120.400 0.050 0.000 2.097 356 K HA -0.200 4.155 4.320 0.057 0.000 0.206 356 K C 2.112 178.752 176.600 0.066 0.000 1.049 356 K CA 1.508 57.821 56.287 0.045 0.000 0.933 356 K CB -0.095 32.430 32.500 0.041 0.000 0.717 356 K HN 0.061 nan 8.250 nan 0.000 0.442 357 K N 0.370 120.833 120.400 0.104 0.000 2.097 357 K HA -0.145 4.209 4.320 0.057 0.000 0.205 357 K C 2.226 178.930 176.600 0.174 0.000 1.050 357 K CA 1.343 57.725 56.287 0.159 0.000 0.938 357 K CB -0.253 32.355 32.500 0.180 0.000 0.718 357 K HN 0.252 nan 8.250 nan 0.000 0.442 358 c N 1.360 120.058 118.600 0.163 0.000 2.446 358 c HA -0.048 4.557 4.570 0.057 0.000 0.277 358 c C 2.541 176.642 174.090 0.018 0.000 1.275 358 c CA 0.954 57.387 56.329 0.174 0.000 1.727 358 c CB -0.707 41.907 42.510 0.174 0.000 2.010 358 c HN 0.559 nan 8.230 nan 0.000 0.486 359 Q N -0.145 119.648 119.800 -0.011 0.000 2.077 359 Q HA -0.290 4.085 4.340 0.057 0.000 0.206 359 Q C 2.314 178.232 176.000 -0.137 0.000 0.989 359 Q CA 2.196 57.957 55.803 -0.069 0.000 0.853 359 Q CB -0.230 28.485 28.738 -0.039 0.000 0.907 359 Q HN 0.745 nan 8.270 nan 0.000 0.418 360 Q N -0.653 119.056 119.800 -0.152 0.000 2.061 360 Q HA -0.217 4.157 4.340 0.057 0.000 0.204 360 Q C 1.746 177.367 176.000 -0.632 0.000 0.984 360 Q CA 1.584 57.204 55.803 -0.304 0.000 0.846 360 Q CB -0.330 28.274 28.738 -0.223 0.000 0.902 360 Q HN 0.485 nan 8.270 nan 0.000 0.421 361 W N 0.784 121.475 121.300 -1.017 0.000 2.358 361 W HA -0.148 4.547 4.660 0.058 0.000 0.303 361 W C 2.475 178.616 176.519 -0.631 0.000 1.208 361 W CA 1.463 58.089 57.345 -1.198 0.000 1.274 361 W CB -0.851 28.202 29.460 -0.678 0.000 1.138 361 W HN 0.040 nan 8.180 nan 0.000 0.515 362 S N -0.140 115.331 115.700 -0.382 0.000 2.356 362 S HA -0.312 4.192 4.470 0.057 0.000 0.223 362 S C 2.005 176.457 174.600 -0.246 0.000 1.032 362 S CA 1.969 59.954 58.200 -0.359 0.000 1.005 362 S CB -0.671 62.376 63.200 -0.255 0.000 0.867 362 S HN 0.541 nan 8.310 nan 0.000 0.449 363 Q N -0.109 119.560 119.800 -0.218 0.000 2.030 363 Q HA -0.176 4.198 4.340 0.057 0.000 0.204 363 Q C 2.316 178.238 176.000 -0.129 0.000 0.986 363 Q CA 1.772 57.484 55.803 -0.152 0.000 0.843 363 Q CB -0.230 28.424 28.738 -0.141 0.000 0.904 363 Q HN 0.486 nan 8.270 nan 0.000 0.420 364 Q N 0.009 119.686 119.800 -0.205 0.000 2.124 364 Q HA -0.106 4.268 4.340 0.057 0.000 0.202 364 Q C 2.138 178.207 176.000 0.115 0.000 0.977 364 Q CA 1.616 57.368 55.803 -0.085 0.000 0.850 364 Q CB -0.267 28.305 28.738 -0.276 0.000 0.901 364 Q HN 0.512 nan 8.270 nan 0.000 0.429 365 S N -0.768 114.950 115.700 0.030 0.000 2.607 365 S HA 0.132 4.636 4.470 0.057 0.000 0.224 365 S C 1.322 175.970 174.600 0.079 0.000 0.969 365 S CA 0.617 58.915 58.200 0.162 0.000 0.927 365 S CB -0.232 62.975 63.200 0.012 0.000 0.772 365 S HN 0.478 nan 8.310 nan 0.000 0.533 366 G N 1.549 110.366 108.800 0.029 0.000 2.198 366 G HA2 -0.324 3.670 3.960 0.057 0.000 0.260 366 G HA3 -0.324 3.670 3.960 0.057 0.000 0.260 366 G C 0.260 175.146 174.900 -0.023 0.000 1.025 366 G CA 0.110 45.218 45.100 0.013 0.000 0.769 366 G HN 0.730 nan 8.290 nan 0.000 0.507 367 Q N -2.553 117.207 119.800 -0.068 0.000 2.494 367 Q HA -0.246 4.128 4.340 0.057 0.000 0.266 367 Q C 1.201 177.150 176.000 -0.086 0.000 1.053 367 Q CA 0.930 56.673 55.803 -0.100 0.000 1.029 367 Q CB -1.497 27.191 28.738 -0.085 0.000 1.423 367 Q HN 0.566 nan 8.270 nan 0.000 0.516 368 N N -0.083 118.585 118.700 -0.053 0.000 2.309 368 N HA -0.006 4.768 4.740 0.057 0.000 0.182 368 N C 0.280 175.741 175.510 -0.082 0.000 1.018 368 N CA 0.882 53.922 53.050 -0.016 0.000 0.876 368 N CB 0.461 38.997 38.487 0.082 0.000 0.972 368 N HN 0.137 nan 8.380 nan 0.000 0.434 369 V N -0.250 119.531 119.914 -0.222 0.000 2.555 369 V HA 0.432 4.586 4.120 0.057 0.000 0.302 369 V C 0.242 176.128 176.094 -0.347 0.000 1.038 369 V CA -0.549 61.520 62.300 -0.386 0.000 0.887 369 V CB 2.015 33.282 31.823 -0.927 0.000 0.991 369 V HN -0.071 nan 8.190 nan 0.000 0.434 370 T N 2.636 117.045 114.554 -0.241 0.000 2.907 370 T HA 0.558 4.943 4.350 0.057 0.000 0.290 370 T C -1.098 173.538 174.700 -0.106 0.000 1.066 370 T CA -0.251 61.750 62.100 -0.165 0.000 1.012 370 T CB 1.565 70.364 68.868 -0.114 0.000 1.184 370 T HN 0.735 nan 8.240 nan 0.000 0.522 371 c N 2.219 120.779 118.600 -0.067 0.000 2.498 371 c HA 0.933 5.537 4.570 0.057 0.000 0.316 371 c C 0.280 174.365 174.090 -0.009 0.000 1.209 371 c CA -0.854 55.471 56.329 -0.006 0.000 1.518 371 c CB 0.388 42.897 42.510 -0.002 0.000 2.147 371 c HN 0.995 nan 8.230 nan 0.000 0.483 372 A N 2.390 125.212 122.820 0.004 0.000 2.356 372 A HA 0.949 5.303 4.320 0.057 0.000 0.323 372 A C -0.362 177.213 177.584 -0.014 0.000 1.119 372 A CA -0.268 51.756 52.037 -0.023 0.000 0.790 372 A CB 1.026 19.997 19.000 -0.049 0.000 1.273 372 A HN 0.799 nan 8.150 nan 0.000 0.452 373 T N 0.582 115.118 114.554 -0.030 0.000 2.893 373 T HA 0.748 5.132 4.350 0.057 0.000 0.293 373 T C -0.300 174.367 174.700 -0.056 0.000 1.027 373 T CA 0.132 62.214 62.100 -0.030 0.000 0.988 373 T CB 1.693 70.549 68.868 -0.019 0.000 1.043 373 T HN 1.428 nan 8.240 nan 0.000 0.461 374 A N 1.004 123.783 122.820 -0.069 0.000 2.532 374 A HA 0.777 5.131 4.320 0.057 0.000 0.290 374 A C 0.842 178.372 177.584 -0.089 0.000 1.143 374 A CA -0.682 51.301 52.037 -0.090 0.000 0.728 374 A CB 1.286 20.213 19.000 -0.123 0.000 1.317 374 A HN 0.649 nan 8.150 nan 0.000 0.414 375 S N -0.369 115.275 115.700 -0.093 0.000 2.496 375 S HA 0.145 4.649 4.470 0.057 0.000 0.224 375 S C 0.791 175.319 174.600 -0.119 0.000 0.996 375 S CA 1.180 59.323 58.200 -0.095 0.000 0.927 375 S CB -0.211 62.941 63.200 -0.080 0.000 0.774 375 S HN 1.215 nan 8.310 nan 0.000 0.524 376 T N -3.056 111.420 114.554 -0.131 0.000 2.841 376 T HA 0.363 4.747 4.350 0.057 0.000 0.296 376 T C 0.764 175.345 174.700 -0.199 0.000 1.166 376 T CA -0.552 61.459 62.100 -0.148 0.000 1.007 376 T CB 1.225 70.027 68.868 -0.111 0.000 1.253 376 T HN -0.214 nan 8.240 nan 0.000 0.511 377 T N 0.908 115.300 114.554 -0.270 0.000 2.777 377 T HA -0.067 4.317 4.350 0.057 0.000 0.266 377 T C 1.387 175.862 174.700 -0.376 0.000 1.040 377 T CA 1.602 63.449 62.100 -0.422 0.000 1.141 377 T CB -0.596 67.737 68.868 -0.891 0.000 0.868 377 T HN 0.688 nan 8.240 nan 0.000 0.444 378 D N 1.407 121.634 120.400 -0.289 0.000 2.133 378 D HA -0.115 4.560 4.640 0.057 0.000 0.195 378 D C 1.885 177.921 176.300 -0.440 0.000 0.997 378 D CA 1.120 54.972 54.000 -0.246 0.000 0.840 378 D CB -0.415 40.386 40.800 0.003 0.000 0.947 378 D HN 0.295 nan 8.370 nan 0.000 0.452 379 D N -0.404 119.809 120.400 -0.312 0.000 2.144 379 D HA -0.086 4.588 4.640 0.057 0.000 0.200 379 D C 2.127 178.258 176.300 -0.281 0.000 0.978 379 D CA 0.411 54.233 54.000 -0.296 0.000 0.833 379 D CB -0.455 40.230 40.800 -0.193 0.000 0.961 379 D HN 0.188 nan 8.370 nan 0.000 0.470 380 c N 0.193 118.640 118.600 -0.255 0.000 2.425 380 c HA -0.046 4.559 4.570 0.057 0.000 0.277 380 c C 2.769 176.708 174.090 -0.252 0.000 1.280 380 c CA 0.064 56.254 56.329 -0.232 0.000 1.744 380 c CB -0.917 41.460 42.510 -0.223 0.000 1.989 380 c HN 0.338 nan 8.230 nan 0.000 0.491 381 I N -0.051 120.345 120.570 -0.290 0.000 2.226 381 I HA -0.178 4.026 4.170 0.057 0.000 0.245 381 I C 2.404 178.352 176.117 -0.281 0.000 1.100 381 I CA 1.363 62.506 61.300 -0.261 0.000 1.374 381 I CB -0.523 37.346 38.000 -0.218 0.000 1.057 381 I HN 0.123 nan 8.210 nan 0.000 0.413 382 V N 1.197 120.861 119.914 -0.417 0.000 2.332 382 V HA -0.291 3.863 4.120 0.057 0.000 0.248 382 V C 2.421 178.387 176.094 -0.212 0.000 1.055 382 V CA 1.765 63.854 62.300 -0.351 0.000 1.038 382 V CB -0.534 31.026 31.823 -0.438 0.000 0.651 382 V HN 0.375 nan 8.190 nan 0.000 0.450 383 L N -0.492 120.610 121.223 -0.202 0.000 2.042 383 L HA -0.181 4.194 4.340 0.057 0.000 0.210 383 L C 2.443 179.234 176.870 -0.132 0.000 1.076 383 L CA 1.272 56.023 54.840 -0.149 0.000 0.749 383 L CB -0.714 41.259 42.059 -0.142 0.000 0.893 383 L HN 0.221 nan 8.230 nan 0.000 0.432 384 V N -0.135 119.690 119.914 -0.148 0.000 2.358 384 V HA -0.267 3.887 4.120 0.057 0.000 0.246 384 V C 2.400 178.436 176.094 -0.096 0.000 1.047 384 V CA 1.475 63.699 62.300 -0.126 0.000 1.035 384 V CB -0.386 31.351 31.823 -0.144 0.000 0.658 384 V HN 0.336 nan 8.190 nan 0.000 0.452 385 L N -0.408 120.756 121.223 -0.098 0.000 2.042 385 L HA -0.208 4.166 4.340 0.057 0.000 0.210 385 L C 2.617 179.453 176.870 -0.057 0.000 1.076 385 L CA 1.742 56.541 54.840 -0.067 0.000 0.749 385 L CB -0.556 41.467 42.059 -0.060 0.000 0.893 385 L HN 0.280 nan 8.230 nan 0.000 0.432 386 K N -0.482 119.877 120.400 -0.070 0.000 2.283 386 K HA -0.034 4.320 4.320 0.057 0.000 0.202 386 K C 1.300 177.869 176.600 -0.051 0.000 1.048 386 K CA 0.831 57.084 56.287 -0.057 0.000 0.948 386 K CB 0.001 32.461 32.500 -0.066 0.000 0.742 386 K HN 0.498 nan 8.250 nan 0.000 0.458 387 G N 1.327 110.092 108.800 -0.059 0.000 2.159 387 G HA2 -0.250 3.744 3.960 0.057 0.000 0.227 387 G HA3 -0.250 3.744 3.960 0.057 0.000 0.227 387 G C 0.453 175.320 174.900 -0.056 0.000 0.986 387 G CA 0.342 45.411 45.100 -0.052 0.000 0.651 387 G HN 0.395 nan 8.290 nan 0.000 0.523 388 E N -0.148 120.013 120.200 -0.065 0.000 2.385 388 E HA 0.476 4.861 4.350 0.057 0.000 0.194 388 E C 1.333 177.889 176.600 -0.072 0.000 1.013 388 E CA 0.775 57.136 56.400 -0.065 0.000 0.866 388 E CB 0.334 29.993 29.700 -0.067 0.000 0.832 388 E HN 0.816 nan 8.360 nan 0.000 0.500 389 A N 0.201 122.969 122.820 -0.087 0.000 2.469 389 A HA 0.332 4.686 4.320 0.057 0.000 0.299 389 A C -0.377 177.147 177.584 -0.100 0.000 1.098 389 A CA -0.721 51.258 52.037 -0.097 0.000 0.737 389 A CB 1.343 20.267 19.000 -0.128 0.000 1.312 389 A HN -0.104 nan 8.150 nan 0.000 0.414 390 D N -0.145 120.197 120.400 -0.097 0.000 2.323 390 D HA 0.393 5.067 4.640 0.057 0.000 0.218 390 D C 0.614 176.822 176.300 -0.154 0.000 0.973 390 D CA 1.627 55.578 54.000 -0.082 0.000 0.890 390 D CB 0.743 41.538 40.800 -0.009 0.000 1.011 390 D HN 0.783 nan 8.370 nan 0.000 0.499 391 A N 0.395 123.028 122.820 -0.312 0.000 2.610 391 A HA 0.691 5.045 4.320 0.057 0.000 0.291 391 A C -1.599 175.306 177.584 -1.132 0.000 1.086 391 A CA -0.733 50.968 52.037 -0.561 0.000 0.677 391 A CB 1.391 20.121 19.000 -0.450 0.000 1.278 391 A HN 0.156 nan 8.150 nan 0.000 0.414 392 L N -1.174 119.433 121.223 -1.028 0.000 2.775 392 L HA 0.783 5.157 4.340 0.057 0.000 0.263 392 L C -1.289 175.384 176.870 -0.327 0.000 1.017 392 L CA -0.916 53.346 54.840 -0.964 0.000 0.891 392 L CB 1.954 43.690 42.059 -0.538 0.000 1.482 392 L HN 0.675 nan 8.230 nan 0.000 0.410 393 N N 1.057 119.752 118.700 -0.008 0.000 2.425 393 N HA 0.721 5.495 4.740 0.057 0.000 0.268 393 N C -1.647 173.925 175.510 0.103 0.000 0.991 393 N CA -0.327 52.820 53.050 0.163 0.000 0.931 393 N CB 1.234 39.857 38.487 0.226 0.000 1.130 393 N HN 0.726 nan 8.380 nan 0.000 0.493 394 L N 1.626 122.910 121.223 0.102 0.000 2.362 394 L HA 0.432 4.806 4.340 0.057 0.000 0.271 394 L C 0.051 176.876 176.870 -0.075 0.000 1.002 394 L CA -1.254 53.633 54.840 0.078 0.000 0.818 394 L CB 1.777 43.910 42.059 0.123 0.000 1.298 394 L HN 0.590 nan 8.230 nan 0.000 0.420 395 D N 1.027 121.258 120.400 -0.281 0.000 2.382 395 D HA 0.105 4.779 4.640 0.057 0.000 0.240 395 D C 1.308 177.628 176.300 0.034 0.000 1.146 395 D CA 0.493 54.165 54.000 -0.548 0.000 0.897 395 D CB 1.660 42.226 40.800 -0.389 0.000 1.197 395 D HN 0.620 nan 8.370 nan 0.000 0.432 396 G N 1.898 110.824 108.800 0.210 0.000 2.450 396 G HA2 -0.225 3.769 3.960 0.057 0.000 0.220 396 G HA3 -0.225 3.769 3.960 0.057 0.000 0.220 396 G C 1.393 176.519 174.900 0.377 0.000 1.130 396 G CA 0.680 46.002 45.100 0.369 0.000 0.760 396 G HN 0.628 nan 8.290 nan 0.000 0.557 397 G N -0.242 108.693 108.800 0.226 0.000 2.432 397 G HA2 -0.167 3.828 3.960 0.057 0.000 0.219 397 G HA3 -0.167 3.828 3.960 0.057 0.000 0.219 397 G C 1.545 176.520 174.900 0.125 0.000 1.135 397 G CA 0.867 46.030 45.100 0.106 0.000 0.767 397 G HN 0.445 nan 8.290 nan 0.000 0.550 398 Y N 0.193 120.589 120.300 0.160 0.000 2.475 398 Y HA 0.265 4.851 4.550 0.059 0.000 0.289 398 Y C 2.555 178.522 175.900 0.113 0.000 1.121 398 Y CA -0.508 57.662 58.100 0.116 0.000 1.257 398 Y CB -0.190 38.305 38.460 0.058 0.000 1.026 398 Y HN 0.140 nan 8.280 nan 0.000 0.555 399 I N -1.288 119.462 120.570 0.301 0.000 2.493 399 I HA -0.320 3.884 4.170 0.057 0.000 0.254 399 I C 2.202 178.428 176.117 0.182 0.000 1.160 399 I CA 1.294 62.733 61.300 0.231 0.000 1.445 399 I CB -0.322 37.863 38.000 0.307 0.000 1.086 399 I HN 0.189 nan 8.210 nan 0.000 0.433 400 Y N 1.477 121.851 120.300 0.123 0.000 2.184 400 Y HA -0.248 4.338 4.550 0.059 0.000 0.290 400 Y C 2.666 178.517 175.900 -0.082 0.000 1.129 400 Y CA 2.064 60.201 58.100 0.062 0.000 1.144 400 Y CB -0.466 38.031 38.460 0.062 0.000 0.995 400 Y HN -0.006 nan 8.280 nan 0.000 0.513 401 T N 0.929 115.559 114.554 0.127 0.000 2.607 401 T HA -0.301 4.083 4.350 0.057 0.000 0.267 401 T C 2.077 176.724 174.700 -0.089 0.000 1.049 401 T CA 1.983 64.104 62.100 0.035 0.000 1.162 401 T CB -0.930 68.069 68.868 0.219 0.000 0.863 401 T HN 0.527 nan 8.240 nan 0.000 0.424 402 A N 1.176 123.970 122.820 -0.044 0.000 1.940 402 A HA 0.070 4.424 4.320 0.057 0.000 0.219 402 A C 2.623 180.051 177.584 -0.260 0.000 1.176 402 A CA 1.991 53.976 52.037 -0.088 0.000 0.631 402 A CB -1.343 17.631 19.000 -0.043 0.000 0.814 402 A HN 0.542 nan 8.150 nan 0.000 0.446 403 G N -0.485 107.988 108.800 -0.545 0.000 2.408 403 G HA2 -0.186 3.808 3.960 0.057 0.000 0.217 403 G HA3 -0.186 3.808 3.960 0.057 0.000 0.217 403 G C 1.597 175.906 174.900 -0.985 0.000 1.150 403 G CA 0.905 45.337 45.100 -1.113 0.000 0.776 403 G HN 0.463 nan 8.290 nan 0.000 0.542 404 K N -0.041 119.893 120.400 -0.776 0.000 2.148 404 K HA -0.028 4.327 4.320 0.057 0.000 0.204 404 K C 2.118 178.590 176.600 -0.213 0.000 1.050 404 K CA 0.683 56.731 56.287 -0.399 0.000 0.942 404 K CB -0.377 31.905 32.500 -0.365 0.000 0.724 404 K HN 0.336 nan 8.250 nan 0.000 0.446 405 c N 0.418 118.907 118.600 -0.186 0.000 2.576 405 c HA 0.175 4.779 4.570 0.057 0.000 0.267 405 c C 1.437 175.485 174.090 -0.070 0.000 1.364 405 c CA 0.321 56.604 56.329 -0.076 0.000 1.723 405 c CB -1.060 41.453 42.510 0.006 0.000 1.778 405 c HN 0.725 nan 8.230 nan 0.000 0.572 406 G N 0.460 109.196 108.800 -0.106 0.000 2.141 406 G HA2 -0.192 3.802 3.960 0.057 0.000 0.231 406 G HA3 -0.192 3.802 3.960 0.057 0.000 0.231 406 G C -0.024 174.850 174.900 -0.042 0.000 0.984 406 G CA -0.310 44.760 45.100 -0.050 0.000 0.660 406 G HN 0.496 nan 8.290 nan 0.000 0.525 407 L N 0.477 121.653 121.223 -0.077 0.000 2.399 407 L HA 0.705 5.079 4.340 0.057 0.000 0.266 407 L C 1.023 177.881 176.870 -0.020 0.000 1.114 407 L CA -0.832 53.977 54.840 -0.051 0.000 0.804 407 L CB 1.461 43.480 42.059 -0.068 0.000 1.146 407 L HN 0.292 nan 8.230 nan 0.000 0.451 408 V N -0.210 119.708 119.914 0.007 0.000 2.769 408 V HA 0.624 4.779 4.120 0.057 0.000 0.312 408 V C -2.593 173.511 176.094 0.017 0.000 1.061 408 V CA -2.401 59.924 62.300 0.042 0.000 0.931 408 V CB 1.612 33.468 31.823 0.056 0.000 1.010 408 V HN 0.538 nan 8.190 nan 0.000 0.433 409 P HA 0.284 nan 4.420 nan 0.000 0.276 409 P C 0.223 177.499 177.300 -0.040 0.000 1.230 409 P CA 0.061 63.110 63.100 -0.086 0.000 0.776 409 P CB 1.862 33.401 31.700 -0.268 0.000 0.888 410 V N 3.230 123.137 119.914 -0.011 0.000 2.911 410 V HA 0.233 4.387 4.120 0.057 0.000 0.237 410 V C 0.853 176.982 176.094 0.058 0.000 1.156 410 V CA 0.814 63.141 62.300 0.045 0.000 1.180 410 V CB -0.055 31.822 31.823 0.090 0.000 0.932 410 V HN 0.397 nan 8.190 nan 0.000 0.483 411 L N -0.585 120.681 121.223 0.072 0.000 2.506 411 L HA 0.806 5.180 4.340 0.057 0.000 0.257 411 L C -1.008 175.925 176.870 0.105 0.000 0.964 411 L CA -0.487 54.415 54.840 0.104 0.000 0.836 411 L CB 2.211 44.371 42.059 0.167 0.000 1.384 411 L HN 0.135 nan 8.230 nan 0.000 0.410 412 A N 1.135 124.024 122.820 0.115 0.000 2.355 412 A HA 0.632 4.986 4.320 0.057 0.000 0.324 412 A C -0.667 177.006 177.584 0.148 0.000 1.117 412 A CA -0.547 51.586 52.037 0.159 0.000 0.785 412 A CB 1.079 20.214 19.000 0.226 0.000 1.254 412 A HN 0.731 nan 8.150 nan 0.000 0.453 413 E N 0.870 121.177 120.200 0.178 0.000 2.415 413 E HA 0.035 4.420 4.350 0.057 0.000 0.263 413 E C -0.511 176.104 176.600 0.025 0.000 0.995 413 E CA 0.395 56.836 56.400 0.068 0.000 0.915 413 E CB 0.444 30.201 29.700 0.096 0.000 0.951 413 E HN 0.592 nan 8.360 nan 0.000 0.449 414 N N 2.463 121.121 118.700 -0.070 0.000 2.354 414 N HA 0.198 4.972 4.740 0.057 0.000 0.287 414 N C -0.882 174.565 175.510 -0.105 0.000 1.016 414 N CA -0.528 52.489 53.050 -0.055 0.000 0.871 414 N CB 1.283 39.745 38.487 -0.042 0.000 1.299 414 N HN 0.260 nan 8.380 nan 0.000 0.482 415 R N 1.484 121.938 120.500 -0.076 0.000 2.549 415 R HA 0.255 4.629 4.340 0.057 0.000 0.267 415 R C -0.237 176.012 176.300 -0.085 0.000 1.045 415 R CA -0.456 55.584 56.100 -0.100 0.000 1.115 415 R CB 0.682 30.929 30.300 -0.089 0.000 1.121 415 R HN 0.438 nan 8.270 nan 0.000 0.543 416 K N 1.382 121.724 120.400 -0.098 0.000 2.278 416 K HA 0.104 4.458 4.320 0.057 0.000 0.237 416 K C -0.531 176.020 176.600 -0.083 0.000 1.229 416 K CA -0.047 56.190 56.287 -0.083 0.000 1.155 416 K CB 0.582 33.030 32.500 -0.087 0.000 1.590 416 K HN 0.210 nan 8.250 nan 0.000 0.290 417 S N 0.322 115.984 115.700 -0.063 0.000 2.500 417 S HA 0.250 4.754 4.470 0.057 0.000 0.301 417 S C 0.120 174.694 174.600 -0.043 0.000 1.092 417 S CA -0.774 57.386 58.200 -0.067 0.000 1.030 417 S CB 1.352 64.512 63.200 -0.067 0.000 1.031 417 S HN 0.334 nan 8.310 nan 0.000 0.483 418 S N 3.616 119.277 115.700 -0.064 0.000 2.573 418 S HA 0.251 4.755 4.470 0.057 0.000 0.244 418 S C 0.228 174.782 174.600 -0.077 0.000 0.984 418 S CA -0.433 57.733 58.200 -0.056 0.000 1.001 418 S CB -0.123 63.041 63.200 -0.059 0.000 0.788 418 S HN 0.567 nan 8.310 nan 0.000 0.456 419 K N 0.858 121.186 120.400 -0.120 0.000 2.177 419 K HA 0.346 4.700 4.320 0.057 0.000 0.238 419 K C -0.036 176.426 176.600 -0.231 0.000 1.015 419 K CA -0.859 55.284 56.287 -0.239 0.000 0.922 419 K CB 0.334 32.608 32.500 -0.377 0.000 1.127 419 K HN 0.215 nan 8.250 nan 0.000 0.469 420 H N -0.906 118.149 119.070 -0.025 0.000 2.862 420 H HA -0.192 4.398 4.556 0.057 0.000 0.290 420 H C 1.281 176.598 175.328 -0.019 0.000 1.211 420 H CA 0.689 56.725 56.048 -0.019 0.000 1.140 420 H CB -1.936 27.815 29.762 -0.018 0.000 1.341 420 H HN 0.763 nan 8.280 nan 0.000 0.392 421 S N 0.242 115.957 115.700 0.025 0.000 2.426 421 S HA -0.295 4.210 4.470 0.057 0.000 0.259 421 S C 2.116 176.730 174.600 0.023 0.000 1.096 421 S CA 2.688 60.894 58.200 0.010 0.000 1.219 421 S CB -0.114 63.078 63.200 -0.013 0.000 1.124 421 S HN 0.655 nan 8.310 nan 0.000 0.436 422 S N 0.657 116.372 115.700 0.025 0.000 2.453 422 S HA 0.148 4.652 4.470 0.057 0.000 0.231 422 S C 0.464 175.078 174.600 0.022 0.000 1.005 422 S CA 0.029 58.240 58.200 0.018 0.000 0.949 422 S CB -0.268 62.940 63.200 0.014 0.000 0.774 422 S HN 0.399 nan 8.310 nan 0.000 0.510 423 L N 3.179 124.424 121.223 0.038 0.000 2.455 423 L HA 0.224 4.599 4.340 0.057 0.000 0.272 423 L C 0.134 177.014 176.870 0.016 0.000 1.174 423 L CA -0.223 54.634 54.840 0.027 0.000 0.869 423 L CB 0.001 42.080 42.059 0.033 0.000 1.130 423 L HN 0.022 nan 8.230 nan 0.000 0.474 424 D N 2.166 122.570 120.400 0.006 0.000 2.443 424 D HA -0.085 4.589 4.640 0.057 0.000 0.239 424 D C 1.232 177.530 176.300 -0.003 0.000 1.136 424 D CA 0.319 54.320 54.000 0.003 0.000 0.879 424 D CB 0.917 41.719 40.800 0.003 0.000 1.195 424 D HN 0.744 nan 8.370 nan 0.000 0.443 425 c N 3.023 121.621 118.600 -0.004 0.000 2.401 425 c HA -0.155 4.449 4.570 0.057 0.000 0.276 425 c C 2.528 176.612 174.090 -0.009 0.000 1.233 425 c CA 0.838 57.160 56.329 -0.011 0.000 1.753 425 c CB -0.876 41.624 42.510 -0.016 0.000 2.029 425 c HN 0.624 nan 8.230 nan 0.000 0.478 426 V N 0.758 120.673 119.914 0.002 0.000 2.720 426 V HA -0.139 4.015 4.120 0.057 0.000 0.256 426 V C 2.086 178.185 176.094 0.008 0.000 1.082 426 V CA 1.950 64.257 62.300 0.013 0.000 1.101 426 V CB -0.456 31.382 31.823 0.024 0.000 0.693 426 V HN 0.625 nan 8.190 nan 0.000 0.479 427 L N -1.418 119.802 121.223 -0.004 0.000 2.556 427 L HA 0.210 4.585 4.340 0.057 0.000 0.226 427 L C 1.398 178.240 176.870 -0.046 0.000 1.089 427 L CA -0.011 54.821 54.840 -0.013 0.000 0.864 427 L CB -0.008 42.045 42.059 -0.009 0.000 1.067 427 L HN 0.109 nan 8.230 nan 0.000 0.477 428 R N 2.107 122.570 120.500 -0.062 0.000 2.537 428 R HA 0.140 4.515 4.340 0.057 0.000 0.280 428 R C -2.232 173.977 176.300 -0.152 0.000 1.058 428 R CA -1.470 54.546 56.100 -0.140 0.000 1.057 428 R CB 0.566 30.812 30.300 -0.089 0.000 0.973 428 R HN -0.145 nan 8.270 nan 0.000 0.438 429 P HA 0.025 nan 4.420 nan 0.000 0.272 429 P C -0.778 176.463 177.300 -0.097 0.000 1.230 429 P CA -0.140 62.860 63.100 -0.166 0.000 0.788 429 P CB 0.615 32.178 31.700 -0.229 0.000 0.949 430 T N -2.160 112.385 114.554 -0.014 0.000 2.897 430 T HA 0.243 4.627 4.350 0.057 0.000 0.294 430 T C 0.761 175.466 174.700 0.009 0.000 1.004 430 T CA -0.448 61.665 62.100 0.021 0.000 1.106 430 T CB 0.916 69.833 68.868 0.082 0.000 0.949 430 T HN 0.346 nan 8.240 nan 0.000 0.520 431 E N 1.334 121.545 120.200 0.018 0.000 2.340 431 E HA 0.352 4.737 4.350 0.057 0.000 0.194 431 E C 1.102 177.679 176.600 -0.039 0.000 0.996 431 E CA 0.147 56.551 56.400 0.006 0.000 0.869 431 E CB 0.063 29.774 29.700 0.017 0.000 0.835 431 E HN 1.114 nan 8.360 nan 0.000 0.493 432 G N 0.811 109.594 108.800 -0.028 0.000 2.730 432 G HA2 -0.224 3.771 3.960 0.057 0.000 0.686 432 G HA3 -0.224 3.771 3.960 0.057 0.000 0.686 432 G C -0.825 174.053 174.900 -0.037 0.000 1.343 432 G CA -0.349 44.698 45.100 -0.089 0.000 0.826 432 G HN 0.212 nan 8.290 nan 0.000 0.582 433 Y N -1.862 118.369 120.300 -0.115 0.000 2.598 433 Y HA 0.845 5.427 4.550 0.052 0.000 0.340 433 Y C 0.153 175.960 175.900 -0.154 0.000 1.038 433 Y CA -1.926 56.091 58.100 -0.138 0.000 1.100 433 Y CB 1.337 39.711 38.460 -0.143 0.000 1.281 433 Y HN 0.562 nan 8.280 nan 0.000 0.488 434 L N 2.870 124.118 121.223 0.041 0.000 2.264 434 L HA 0.675 5.049 4.340 0.057 0.000 0.289 434 L C 0.016 176.941 176.870 0.091 0.000 1.044 434 L CA -1.170 53.628 54.840 -0.069 0.000 0.807 434 L CB 1.364 43.349 42.059 -0.124 0.000 1.192 434 L HN 0.916 nan 8.230 nan 0.000 0.425 435 A N 4.553 127.411 122.820 0.064 0.000 2.354 435 A HA 0.593 4.947 4.320 0.057 0.000 0.281 435 A C -0.108 177.586 177.584 0.183 0.000 1.174 435 A CA -0.373 51.761 52.037 0.161 0.000 0.828 435 A CB 0.426 19.490 19.000 0.106 0.000 1.099 435 A HN 0.572 nan 8.150 nan 0.000 0.516 436 V N -0.711 119.331 119.914 0.213 0.000 3.102 436 V HA 0.959 5.113 4.120 0.057 0.000 0.312 436 V C -0.032 176.211 176.094 0.247 0.000 1.135 436 V CA -0.585 61.838 62.300 0.204 0.000 1.022 436 V CB 1.561 33.477 31.823 0.154 0.000 1.056 436 V HN 1.557 nan 8.190 nan 0.000 0.436 437 A N 2.003 124.961 122.820 0.229 0.000 2.304 437 A HA 0.864 5.219 4.320 0.057 0.000 0.314 437 A C -0.656 176.969 177.584 0.068 0.000 1.187 437 A CA -0.614 51.505 52.037 0.137 0.000 0.810 437 A CB 1.212 20.418 19.000 0.343 0.000 1.183 437 A HN 1.346 nan 8.150 nan 0.000 0.487 438 V N 3.131 123.038 119.914 -0.012 0.000 2.555 438 V HA 0.719 4.873 4.120 0.057 0.000 0.302 438 V C 0.196 176.322 176.094 0.054 0.000 1.038 438 V CA -0.476 61.867 62.300 0.071 0.000 0.887 438 V CB 1.280 33.176 31.823 0.121 0.000 0.991 438 V HN 1.099 nan 8.190 nan 0.000 0.434 439 V N 0.788 120.778 119.914 0.127 0.000 3.141 439 V HA 0.734 4.889 4.120 0.057 0.000 0.312 439 V C -0.632 175.559 176.094 0.163 0.000 1.157 439 V CA -1.210 61.151 62.300 0.101 0.000 1.041 439 V CB 2.227 34.080 31.823 0.050 0.000 1.071 439 V HN 0.648 nan 8.190 nan 0.000 0.441 440 K N 1.224 121.650 120.400 0.044 0.000 2.218 440 K HA 0.311 4.666 4.320 0.057 0.000 0.276 440 K C 0.840 177.388 176.600 -0.086 0.000 1.022 440 K CA -0.335 55.889 56.287 -0.104 0.000 0.946 440 K CB 1.401 33.807 32.500 -0.157 0.000 1.000 440 K HN 0.794 nan 8.250 nan 0.000 0.468 441 K N 1.943 122.261 120.400 -0.138 0.000 2.063 441 K HA -0.182 4.172 4.320 0.057 0.000 0.208 441 K C 1.573 178.131 176.600 -0.070 0.000 1.048 441 K CA 1.685 57.923 56.287 -0.081 0.000 0.928 441 K CB -0.003 32.439 32.500 -0.097 0.000 0.713 441 K HN 0.655 nan 8.250 nan 0.000 0.442 442 A N 1.305 124.067 122.820 -0.097 0.000 2.070 442 A HA -0.125 4.229 4.320 0.057 0.000 0.220 442 A C 1.180 178.734 177.584 -0.051 0.000 1.159 442 A CA 0.906 52.899 52.037 -0.073 0.000 0.656 442 A CB -0.312 18.635 19.000 -0.088 0.000 0.800 442 A HN 0.264 nan 8.150 nan 0.000 0.453 443 N N 1.542 120.214 118.700 -0.047 0.000 3.124 443 N HA 0.134 4.908 4.740 0.057 0.000 0.284 443 N C -0.742 174.759 175.510 -0.014 0.000 1.209 443 N CA 0.052 53.084 53.050 -0.029 0.000 1.149 443 N CB -0.257 38.214 38.487 -0.027 0.000 1.434 443 N HN 0.522 nan 8.380 nan 0.000 0.529 444 E N -0.643 119.549 120.200 -0.013 0.000 2.404 444 E HA 0.280 4.664 4.350 0.057 0.000 0.261 444 E C 1.020 177.622 176.600 0.004 0.000 1.074 444 E CA 0.311 56.709 56.400 -0.004 0.000 0.917 444 E CB 0.451 30.147 29.700 -0.007 0.000 0.965 444 E HN 0.496 nan 8.360 nan 0.000 0.433 445 G N 1.674 110.482 108.800 0.013 0.000 2.166 445 G HA2 -0.285 3.710 3.960 0.057 0.000 0.260 445 G HA3 -0.285 3.710 3.960 0.057 0.000 0.260 445 G C -0.198 174.716 174.900 0.023 0.000 0.986 445 G CA 0.328 45.439 45.100 0.018 0.000 0.683 445 G HN 0.311 nan 8.290 nan 0.000 0.527 446 L N 2.344 123.583 121.223 0.027 0.000 2.257 446 L HA 0.768 5.143 4.340 0.057 0.000 0.290 446 L C 0.703 177.613 176.870 0.067 0.000 1.044 446 L CA 0.379 55.242 54.840 0.037 0.000 0.810 446 L CB 1.035 43.112 42.059 0.029 0.000 1.193 446 L HN 0.521 nan 8.230 nan 0.000 0.425 447 T N 0.710 115.316 114.554 0.087 0.000 2.831 447 T HA 0.191 4.575 4.350 0.057 0.000 0.287 447 T C 0.725 175.545 174.700 0.201 0.000 1.070 447 T CA -0.567 61.620 62.100 0.146 0.000 1.010 447 T CB 0.437 69.386 68.868 0.135 0.000 1.264 447 T HN 0.689 nan 8.240 nan 0.000 0.532 448 W N 1.224 122.582 121.300 0.096 0.000 2.342 448 W HA -0.166 4.519 4.660 0.040 0.000 0.297 448 W C 1.055 177.653 176.519 0.130 0.000 1.213 448 W CA 1.641 59.064 57.345 0.130 0.000 1.251 448 W CB -0.452 29.072 29.460 0.106 0.000 1.136 448 W HN 0.640 nan 8.180 nan 0.000 0.526 449 N N 0.331 119.165 118.700 0.224 0.000 2.573 449 N HA -0.111 4.663 4.740 0.057 0.000 0.187 449 N C 1.012 176.536 175.510 0.024 0.000 1.107 449 N CA 1.532 54.654 53.050 0.120 0.000 0.918 449 N CB -0.188 38.386 38.487 0.145 0.000 0.966 449 N HN 0.127 nan 8.380 nan 0.000 0.448 450 S N -1.027 114.673 115.700 0.001 0.000 2.809 450 S HA 0.310 4.814 4.470 0.057 0.000 0.248 450 S C 1.137 175.694 174.600 -0.071 0.000 1.071 450 S CA -0.504 57.675 58.200 -0.034 0.000 1.059 450 S CB -0.346 62.850 63.200 -0.007 0.000 0.923 450 S HN 0.063 nan 8.310 nan 0.000 0.516 451 L N 0.626 121.784 121.223 -0.108 0.000 2.313 451 L HA 0.199 4.573 4.340 0.057 0.000 0.214 451 L C 1.467 178.133 176.870 -0.341 0.000 1.119 451 L CA 0.501 55.295 54.840 -0.077 0.000 0.809 451 L CB -0.145 41.914 42.059 0.000 0.000 0.933 451 L HN 0.339 nan 8.230 nan 0.000 0.449 452 K N 1.274 121.281 120.400 -0.653 0.000 2.511 452 K HA -0.130 4.224 4.320 0.057 0.000 0.280 452 K C 0.022 176.316 176.600 -0.510 0.000 1.008 452 K CA 0.581 56.241 56.287 -1.045 0.000 1.050 452 K CB 0.324 32.354 32.500 -0.783 0.000 0.889 452 K HN 0.155 nan 8.250 nan 0.000 0.484 453 D N 0.914 121.037 120.400 -0.462 0.000 2.946 453 D HA -0.164 4.510 4.640 0.057 0.000 0.202 453 D C -0.169 176.114 176.300 -0.027 0.000 1.068 453 D CA 1.242 55.138 54.000 -0.173 0.000 1.011 453 D CB -0.307 40.407 40.800 -0.142 0.000 1.105 453 D HN 0.487 nan 8.370 nan 0.000 0.425 454 K N 0.777 121.205 120.400 0.047 0.000 2.155 454 K HA 0.378 4.732 4.320 0.057 0.000 0.237 454 K C 0.909 177.655 176.600 0.243 0.000 1.040 454 K CA -0.198 56.173 56.287 0.139 0.000 0.912 454 K CB 0.878 33.461 32.500 0.139 0.000 1.137 454 K HN 0.024 nan 8.250 nan 0.000 0.498 455 K N 1.129 121.589 120.400 0.100 0.000 2.213 455 K HA 0.232 4.587 4.320 0.057 0.000 0.270 455 K C -0.151 176.364 176.600 -0.142 0.000 1.002 455 K CA -0.402 55.896 56.287 0.019 0.000 0.868 455 K CB 1.337 33.831 32.500 -0.011 0.000 1.093 455 K HN 0.666 nan 8.250 nan 0.000 0.454 456 S N 0.745 116.281 115.700 -0.275 0.000 2.568 456 S HA 0.547 5.051 4.470 0.057 0.000 0.302 456 S C -0.459 173.989 174.600 -0.254 0.000 1.082 456 S CA -0.833 57.070 58.200 -0.495 0.000 1.009 456 S CB 1.098 63.618 63.200 -1.134 0.000 1.069 456 S HN 0.616 nan 8.310 nan 0.000 0.500 457 c N 3.467 121.861 118.600 -0.345 0.000 2.340 457 c HA 0.655 5.259 4.570 0.057 0.000 0.323 457 c C -0.290 173.695 174.090 -0.176 0.000 1.260 457 c CA -0.607 55.614 56.329 -0.180 0.000 1.464 457 c CB -0.517 41.864 42.510 -0.215 0.000 2.156 457 c HN 0.902 nan 8.230 nan 0.000 0.476 458 H N 1.098 120.259 119.070 0.151 0.000 2.622 458 H HA 0.279 4.872 4.556 0.061 0.000 0.363 458 H C 0.941 176.344 175.328 0.125 0.000 1.151 458 H CA -0.074 56.116 56.048 0.237 0.000 1.184 458 H CB 2.072 32.041 29.762 0.344 0.000 1.643 458 H HN 0.693 nan 8.280 nan 0.000 0.531 459 T N -0.041 114.624 114.554 0.185 0.000 2.746 459 T HA 0.186 4.570 4.350 0.057 0.000 0.267 459 T C 0.818 175.458 174.700 -0.100 0.000 1.039 459 T CA 0.743 62.805 62.100 -0.064 0.000 1.142 459 T CB 0.199 68.924 68.868 -0.238 0.000 0.866 459 T HN 0.747 nan 8.240 nan 0.000 0.444 460 A N -0.479 122.365 122.820 0.039 0.000 2.574 460 A HA 0.527 4.881 4.320 0.057 0.000 0.298 460 A C -0.713 176.823 177.584 -0.080 0.000 0.987 460 A CA -0.808 51.257 52.037 0.046 0.000 0.678 460 A CB 0.467 19.561 19.000 0.157 0.000 1.296 460 A HN 0.295 nan 8.150 nan 0.000 0.420 461 V N 2.260 121.968 119.914 -0.344 0.000 2.788 461 V HA 0.265 4.420 4.120 0.057 0.000 0.307 461 V C 0.954 176.730 176.094 -0.530 0.000 1.069 461 V CA 1.991 63.721 62.300 -0.950 0.000 1.173 461 V CB 0.578 31.855 31.823 -0.910 0.000 0.925 461 V HN 1.121 nan 8.190 nan 0.000 0.492 462 D N 1.166 121.216 120.400 -0.585 0.000 2.946 462 D HA -0.151 4.524 4.640 0.057 0.000 0.202 462 D C 0.532 176.694 176.300 -0.230 0.000 1.068 462 D CA 1.202 55.083 54.000 -0.199 0.000 1.011 462 D CB -0.521 40.209 40.800 -0.117 0.000 1.105 462 D HN 0.689 nan 8.370 nan 0.000 0.425 463 R N -0.067 120.342 120.500 -0.151 0.000 2.536 463 R HA 0.484 4.858 4.340 0.057 0.000 0.279 463 R C 1.553 177.908 176.300 0.092 0.000 1.001 463 R CA -0.146 55.857 56.100 -0.162 0.000 1.027 463 R CB 0.748 30.936 30.300 -0.188 0.000 1.096 463 R HN -0.093 nan 8.270 nan 0.000 0.502 464 T N 1.182 115.820 114.554 0.139 0.000 2.595 464 T HA -0.215 4.169 4.350 0.057 0.000 0.264 464 T C 1.763 176.568 174.700 0.175 0.000 1.058 464 T CA 1.952 64.165 62.100 0.188 0.000 1.166 464 T CB -0.189 68.740 68.868 0.103 0.000 0.863 464 T HN 0.740 nan 8.240 nan 0.000 0.415 465 A N 0.869 123.851 122.820 0.270 0.000 1.970 465 A HA 0.307 4.661 4.320 0.057 0.000 0.216 465 A C 2.495 180.251 177.584 0.287 0.000 1.170 465 A CA 1.467 53.684 52.037 0.299 0.000 0.645 465 A CB -0.924 18.368 19.000 0.486 0.000 0.816 465 A HN 0.528 nan 8.150 nan 0.000 0.447 466 G N -2.857 106.102 108.800 0.265 0.000 2.603 466 G HA2 0.036 4.031 3.960 0.057 0.000 0.214 466 G HA3 0.036 4.031 3.960 0.057 0.000 0.214 466 G C 1.186 176.348 174.900 0.436 0.000 1.140 466 G CA 0.825 46.123 45.100 0.330 0.000 0.800 466 G HN 0.592 nan 8.290 nan 0.000 0.533 467 W N -0.268 121.064 121.300 0.053 0.000 5.029 467 W HA 0.070 4.767 4.660 0.061 0.000 0.184 467 W C 1.410 177.868 176.519 -0.102 0.000 1.092 467 W CA 0.155 57.473 57.345 -0.045 0.000 2.098 467 W CB -0.275 29.124 29.460 -0.101 0.000 0.777 467 W HN 0.035 nan 8.180 nan 0.000 1.010 468 N N 1.726 120.495 118.700 0.115 0.000 2.061 468 N HA -0.197 4.577 4.740 0.057 0.000 0.193 468 N C 1.535 177.009 175.510 -0.060 0.000 1.030 468 N CA 2.320 55.380 53.050 0.016 0.000 0.856 468 N CB -0.738 37.844 38.487 0.159 0.000 1.023 468 N HN 0.102 nan 8.380 nan 0.000 0.424 469 I N 1.465 122.037 120.570 0.004 0.000 2.133 469 I HA -0.128 4.076 4.170 0.057 0.000 0.238 469 I C -0.635 175.419 176.117 -0.105 0.000 1.074 469 I CA 1.273 62.560 61.300 -0.022 0.000 1.342 469 I CB -2.401 35.602 38.000 0.006 0.000 1.053 469 I HN 0.093 nan 8.210 nan 0.000 0.404 470 P HA -0.124 nan 4.420 nan 0.000 0.216 470 P C 1.894 179.000 177.300 -0.323 0.000 1.153 470 P CA 1.452 64.405 63.100 -0.246 0.000 0.844 470 P CB -0.092 31.117 31.700 -0.819 0.000 0.787 471 M N -0.595 118.677 119.600 -0.547 0.000 2.254 471 M HA 0.044 4.559 4.480 0.057 0.000 0.265 471 M C 2.371 178.413 176.300 -0.431 0.000 1.066 471 M CA 1.484 56.382 55.300 -0.670 0.000 1.123 471 M CB -2.247 29.564 32.600 -1.314 0.000 1.388 471 M HN -0.024 nan 8.290 nan 0.000 0.425 472 G N 0.512 109.121 108.800 -0.318 0.000 2.433 472 G HA2 -0.170 3.824 3.960 0.057 0.000 0.216 472 G HA3 -0.170 3.824 3.960 0.057 0.000 0.216 472 G C 1.698 176.526 174.900 -0.119 0.000 1.186 472 G CA 0.528 45.519 45.100 -0.183 0.000 0.779 472 G HN 0.397 nan 8.290 nan 0.000 0.543 473 L N -0.016 121.160 121.223 -0.079 0.000 2.042 473 L HA -0.056 4.318 4.340 0.057 0.000 0.210 473 L C 2.873 179.749 176.870 0.010 0.000 1.076 473 L CA 0.836 55.681 54.840 0.008 0.000 0.749 473 L CB -0.331 41.785 42.059 0.095 0.000 0.893 473 L HN 0.203 nan 8.230 nan 0.000 0.432 474 I N -1.265 119.239 120.570 -0.109 0.000 2.315 474 I HA -0.235 3.970 4.170 0.057 0.000 0.248 474 I C 2.392 178.336 176.117 -0.289 0.000 1.117 474 I CA 0.787 61.884 61.300 -0.339 0.000 1.404 474 I CB -0.095 37.458 38.000 -0.744 0.000 1.071 474 I HN -0.004 nan 8.210 nan 0.000 0.419 475 V N 0.727 120.526 119.914 -0.191 0.000 2.358 475 V HA -0.284 3.870 4.120 0.057 0.000 0.246 475 V C 2.138 178.200 176.094 -0.053 0.000 1.047 475 V CA 1.926 64.175 62.300 -0.084 0.000 1.035 475 V CB -0.785 31.030 31.823 -0.013 0.000 0.658 475 V HN 0.470 nan 8.190 nan 0.000 0.452 476 N N -0.364 118.306 118.700 -0.050 0.000 2.018 476 N HA -0.278 4.496 4.740 0.057 0.000 0.196 476 N C 1.954 177.458 175.510 -0.009 0.000 1.043 476 N CA 1.948 54.985 53.050 -0.023 0.000 0.856 476 N CB -0.079 38.397 38.487 -0.018 0.000 1.042 476 N HN 0.570 nan 8.380 nan 0.000 0.423 477 Q N -0.660 119.139 119.800 -0.003 0.000 2.119 477 Q HA -0.101 4.274 4.340 0.057 0.000 0.201 477 Q C 1.893 177.900 176.000 0.012 0.000 0.972 477 Q CA 1.740 57.558 55.803 0.025 0.000 0.847 477 Q CB 0.004 28.788 28.738 0.075 0.000 0.903 477 Q HN 0.539 nan 8.270 nan 0.000 0.433 478 T N -3.736 110.806 114.554 -0.020 0.000 3.100 478 T HA 0.194 4.579 4.350 0.057 0.000 0.253 478 T C 1.277 175.981 174.700 0.007 0.000 1.118 478 T CA 0.318 62.421 62.100 0.005 0.000 1.058 478 T CB 0.217 69.091 68.868 0.010 0.000 0.953 478 T HN 0.383 nan 8.240 nan 0.000 0.515 479 G N 0.816 109.616 108.800 -0.000 0.000 2.341 479 G HA2 -0.185 3.809 3.960 0.057 0.000 0.292 479 G HA3 -0.185 3.809 3.960 0.057 0.000 0.292 479 G C 0.005 174.907 174.900 0.004 0.000 1.021 479 G CA 0.516 45.618 45.100 0.003 0.000 0.905 479 G HN 1.099 nan 8.290 nan 0.000 0.508 480 S N -2.347 113.354 115.700 0.002 0.000 2.564 480 S HA 0.507 5.012 4.470 0.057 0.000 0.274 480 S C 0.750 175.354 174.600 0.007 0.000 1.124 480 S CA 0.050 58.251 58.200 0.001 0.000 0.869 480 S CB 1.279 64.481 63.200 0.004 0.000 1.105 480 S HN 0.612 nan 8.310 nan 0.000 0.472 481 c N 3.023 121.614 118.600 -0.014 0.000 2.791 481 c HA 0.507 5.111 4.570 0.057 0.000 0.270 481 c C 1.641 175.601 174.090 -0.218 0.000 1.257 481 c CA 0.279 56.590 56.329 -0.030 0.000 1.699 481 c CB -1.429 41.063 42.510 -0.030 0.000 1.904 481 c HN 0.842 nan 8.230 nan 0.000 0.603 482 A N 1.007 123.739 122.820 -0.147 0.000 3.077 482 A HA 0.342 4.696 4.320 0.057 0.000 0.255 482 A C 0.915 178.429 177.584 -0.117 0.000 1.728 482 A CA -0.297 51.626 52.037 -0.189 0.000 1.383 482 A CB -1.116 17.837 19.000 -0.078 0.000 1.097 482 A HN 0.729 nan 8.150 nan 0.000 0.634 483 F N -0.211 119.753 119.950 0.023 0.000 2.748 483 F HA -0.002 4.560 4.527 0.058 0.000 0.299 483 F C 1.359 177.222 175.800 0.106 0.000 1.154 483 F CA 0.343 58.343 58.000 0.000 0.000 1.446 483 F CB -0.100 38.835 39.000 -0.110 0.000 1.112 483 F HN 0.430 nan 8.300 nan 0.000 0.584 484 D N 0.744 121.202 120.400 0.097 0.000 2.355 484 D HA -0.110 4.564 4.640 0.057 0.000 0.218 484 D C 0.921 177.323 176.300 0.170 0.000 1.004 484 D CA 0.541 54.667 54.000 0.209 0.000 0.880 484 D CB -0.367 40.469 40.800 0.061 0.000 0.911 484 D HN 0.562 nan 8.370 nan 0.000 0.528 485 E N -1.362 118.916 120.200 0.129 0.000 2.562 485 E HA 0.123 4.507 4.350 0.057 0.000 0.214 485 E C 0.667 177.324 176.600 0.095 0.000 0.979 485 E CA -0.442 56.015 56.400 0.095 0.000 1.002 485 E CB 0.183 29.904 29.700 0.035 0.000 1.048 485 E HN 0.060 nan 8.360 nan 0.000 0.488 486 F N 0.765 120.692 119.950 -0.039 0.000 2.074 486 F HA 0.032 4.590 4.527 0.051 0.000 0.293 486 F C 0.487 176.125 175.800 -0.271 0.000 1.116 486 F CA 1.018 58.888 58.000 -0.218 0.000 1.212 486 F CB 0.222 38.998 39.000 -0.373 0.000 0.998 486 F HN -0.183 nan 8.300 nan 0.000 0.471 487 F N 0.389 120.445 119.950 0.176 0.000 2.371 487 F HA 0.191 4.748 4.527 0.050 0.000 0.329 487 F C 1.785 177.615 175.800 0.050 0.000 1.107 487 F CA 0.020 58.070 58.000 0.084 0.000 1.137 487 F CB 0.839 39.980 39.000 0.234 0.000 1.214 487 F HN -0.048 nan 8.300 nan 0.000 0.536 488 S N 0.460 116.284 115.700 0.207 0.000 2.371 488 S HA 0.043 4.548 4.470 0.057 0.000 0.224 488 S C 0.264 174.950 174.600 0.143 0.000 1.029 488 S CA 0.488 58.759 58.200 0.117 0.000 0.978 488 S CB -0.138 63.098 63.200 0.061 0.000 0.833 488 S HN 0.721 nan 8.310 nan 0.000 0.466 489 Q N -0.337 119.564 119.800 0.168 0.000 2.377 489 Q HA 0.716 5.091 4.340 0.057 0.000 0.279 489 Q C -1.637 174.452 176.000 0.149 0.000 1.049 489 Q CA -0.543 55.344 55.803 0.140 0.000 0.825 489 Q CB 2.580 31.370 28.738 0.086 0.000 1.401 489 Q HN 0.297 nan 8.270 nan 0.000 0.404 490 S N 0.049 115.841 115.700 0.154 0.000 2.638 490 S HA 0.516 5.020 4.470 0.057 0.000 0.274 490 S C -1.597 173.095 174.600 0.154 0.000 1.157 490 S CA -0.619 57.679 58.200 0.164 0.000 0.826 490 S CB 1.798 65.168 63.200 0.283 0.000 1.139 490 S HN 0.711 nan 8.310 nan 0.000 0.474 491 c N 2.533 121.234 118.600 0.168 0.000 2.294 491 c HA 0.820 5.424 4.570 0.057 0.000 0.319 491 c C 0.039 174.282 174.090 0.254 0.000 1.164 491 c CA -0.287 56.152 56.329 0.182 0.000 1.497 491 c CB -1.426 41.188 42.510 0.173 0.000 2.061 491 c HN 0.860 nan 8.230 nan 0.000 0.438 492 A N 7.888 130.830 122.820 0.203 0.000 2.664 492 A HA 0.634 4.989 4.320 0.057 0.000 0.338 492 A C -2.689 174.926 177.584 0.051 0.000 1.280 492 A CA -1.190 50.933 52.037 0.144 0.000 0.809 492 A CB 0.131 19.153 19.000 0.036 0.000 1.114 492 A HN 0.709 nan 8.150 nan 0.000 0.479 493 P HA 0.180 nan 4.420 nan 0.000 0.261 493 P C 1.206 178.530 177.300 0.039 0.000 1.173 493 P CA 2.374 65.551 63.100 0.129 0.000 0.760 493 P CB 0.650 32.536 31.700 0.311 0.000 0.783 494 G N 1.466 110.273 108.800 0.012 0.000 2.195 494 G HA2 -0.098 3.896 3.960 0.057 0.000 0.224 494 G HA3 -0.098 3.896 3.960 0.057 0.000 0.224 494 G C 0.423 175.280 174.900 -0.072 0.000 0.990 494 G CA -0.008 45.075 45.100 -0.028 0.000 0.639 494 G HN 0.828 nan 8.290 nan 0.000 0.514 495 A N -0.119 122.656 122.820 -0.075 0.000 2.240 495 A HA 0.621 4.975 4.320 0.057 0.000 0.292 495 A C 0.319 177.904 177.584 0.001 0.000 1.121 495 A CA 0.500 52.507 52.037 -0.051 0.000 0.851 495 A CB 0.286 19.265 19.000 -0.036 0.000 1.167 495 A HN 0.543 nan 8.150 nan 0.000 0.503 496 D N -0.254 120.159 120.400 0.022 0.000 2.412 496 D HA 0.194 4.868 4.640 0.057 0.000 0.257 496 D C -1.713 174.607 176.300 0.033 0.000 1.217 496 D CA -1.478 52.539 54.000 0.027 0.000 0.897 496 D CB 0.798 41.619 40.800 0.035 0.000 1.132 496 D HN 0.044 nan 8.370 nan 0.000 0.493 497 P HA -0.149 nan 4.420 nan 0.000 0.221 497 P C 0.492 177.813 177.300 0.035 0.000 1.145 497 P CA 1.359 64.478 63.100 0.030 0.000 0.795 497 P CB -0.034 31.679 31.700 0.020 0.000 0.775 498 K N -1.108 119.312 120.400 0.033 0.000 2.397 498 K HA 0.206 4.560 4.320 0.057 0.000 0.202 498 K C 0.243 176.868 176.600 0.042 0.000 1.022 498 K CA -0.206 56.102 56.287 0.034 0.000 1.141 498 K CB 0.071 32.587 32.500 0.026 0.000 0.857 498 K HN 0.051 nan 8.250 nan 0.000 0.514 499 S N 1.158 116.889 115.700 0.052 0.000 2.652 499 S HA 0.189 4.693 4.470 0.057 0.000 0.270 499 S C 1.109 175.757 174.600 0.081 0.000 1.243 499 S CA -0.993 57.246 58.200 0.066 0.000 0.999 499 S CB 1.504 64.751 63.200 0.078 0.000 0.973 499 S HN 0.438 nan 8.310 nan 0.000 0.544 500 R N 0.256 120.812 120.500 0.094 0.000 2.237 500 R HA 0.036 4.410 4.340 0.057 0.000 0.219 500 R C 1.353 177.739 176.300 0.143 0.000 1.080 500 R CA 0.921 57.087 56.100 0.109 0.000 0.995 500 R CB -0.988 29.378 30.300 0.110 0.000 0.875 500 R HN 0.668 nan 8.270 nan 0.000 0.462 501 L N 0.173 121.492 121.223 0.160 0.000 2.456 501 L HA -0.054 4.320 4.340 0.057 0.000 0.224 501 L C 1.343 178.298 176.870 0.142 0.000 1.148 501 L CA 0.444 55.395 54.840 0.185 0.000 0.825 501 L CB 0.034 42.215 42.059 0.203 0.000 0.937 501 L HN 0.307 nan 8.230 nan 0.000 0.450 502 c N -1.339 117.328 118.600 0.112 0.000 3.336 502 c HA 0.339 4.943 4.570 0.057 0.000 0.291 502 c C 2.588 176.736 174.090 0.095 0.000 1.363 502 c CA -0.150 56.238 56.329 0.098 0.000 1.737 502 c CB -0.320 42.233 42.510 0.072 0.000 2.274 502 c HN 0.528 nan 8.230 nan 0.000 0.663 503 A N 0.780 123.657 122.820 0.096 0.000 1.940 503 A HA -0.099 4.255 4.320 0.057 0.000 0.219 503 A C 1.691 179.327 177.584 0.086 0.000 1.176 503 A CA 1.673 53.760 52.037 0.082 0.000 0.631 503 A CB -0.272 18.774 19.000 0.077 0.000 0.814 503 A HN 0.434 nan 8.150 nan 0.000 0.446 504 L N -0.519 120.763 121.223 0.097 0.000 2.509 504 L HA 0.117 4.491 4.340 0.057 0.000 0.222 504 L C 0.831 177.814 176.870 0.188 0.000 1.123 504 L CA -0.241 54.658 54.840 0.099 0.000 0.856 504 L CB -1.211 40.871 42.059 0.039 0.000 0.985 504 L HN 0.330 nan 8.230 nan 0.000 0.456 505 c N -0.363 118.347 118.600 0.184 0.000 2.689 505 c HA 0.390 4.994 4.570 0.057 0.000 0.409 505 c C 1.745 175.918 174.090 0.138 0.000 1.293 505 c CA 0.096 56.556 56.329 0.218 0.000 2.136 505 c CB 0.565 43.162 42.510 0.146 0.000 2.719 505 c HN 0.554 nan 8.230 nan 0.000 0.644 506 A N 1.458 124.300 122.820 0.038 0.000 2.419 506 A HA 0.579 4.934 4.320 0.057 0.000 0.233 506 A C 1.084 178.626 177.584 -0.071 0.000 1.217 506 A CA 0.942 52.951 52.037 -0.046 0.000 0.944 506 A CB -0.689 18.211 19.000 -0.167 0.000 1.025 506 A HN 2.068 nan 8.150 nan 0.000 0.524 507 G N 0.926 109.688 108.800 -0.063 0.000 2.598 507 G HA2 -0.130 3.864 3.960 0.057 0.000 0.244 507 G HA3 -0.130 3.864 3.960 0.057 0.000 0.244 507 G C -0.206 174.643 174.900 -0.086 0.000 1.302 507 G CA 0.260 45.327 45.100 -0.056 0.000 0.903 507 G HN 1.024 nan 8.290 nan 0.000 0.575 508 D N -0.746 119.618 120.400 -0.062 0.000 2.507 508 D HA 0.430 5.104 4.640 0.057 0.000 0.280 508 D C 1.471 177.740 176.300 -0.053 0.000 1.219 508 D CA 0.457 54.421 54.000 -0.059 0.000 1.085 508 D CB -0.325 40.451 40.800 -0.041 0.000 1.134 508 D HN 0.625 nan 8.370 nan 0.000 0.583 509 D N -1.694 118.683 120.400 -0.038 0.000 2.271 509 D HA -0.237 4.437 4.640 0.057 0.000 0.207 509 D C 1.073 177.360 176.300 -0.022 0.000 0.983 509 D CA 1.456 55.440 54.000 -0.027 0.000 0.878 509 D CB -0.434 40.358 40.800 -0.014 0.000 0.920 509 D HN 0.586 nan 8.370 nan 0.000 0.479 510 Q N -1.135 118.652 119.800 -0.021 0.000 2.155 510 Q HA 0.329 4.704 4.340 0.057 0.000 0.220 510 Q C 1.055 177.045 176.000 -0.016 0.000 0.819 510 Q CA 0.046 55.840 55.803 -0.015 0.000 1.032 510 Q CB 0.799 29.531 28.738 -0.011 0.000 1.151 510 Q HN 0.278 nan 8.270 nan 0.000 0.487 511 G N 1.448 110.234 108.800 -0.024 0.000 2.136 511 G HA2 -0.253 3.741 3.960 0.057 0.000 0.242 511 G HA3 -0.253 3.741 3.960 0.057 0.000 0.242 511 G C 0.002 174.892 174.900 -0.018 0.000 0.989 511 G CA 0.171 45.258 45.100 -0.021 0.000 0.682 511 G HN 0.305 nan 8.290 nan 0.000 0.522 512 L N -0.645 120.566 121.223 -0.021 0.000 2.431 512 L HA 0.588 4.963 4.340 0.057 0.000 0.260 512 L C 0.917 177.773 176.870 -0.024 0.000 1.098 512 L CA -0.318 54.511 54.840 -0.019 0.000 0.800 512 L CB 0.570 42.618 42.059 -0.018 0.000 1.210 512 L HN 0.060 nan 8.230 nan 0.000 0.465 513 D N 0.139 120.526 120.400 -0.022 0.000 2.870 513 D HA -0.172 4.503 4.640 0.057 0.000 0.228 513 D C 0.193 176.480 176.300 -0.022 0.000 1.147 513 D CA 0.901 54.884 54.000 -0.028 0.000 0.757 513 D CB -0.727 40.049 40.800 -0.040 0.000 1.091 513 D HN 0.443 nan 8.370 nan 0.000 0.429 514 K N -0.021 120.373 120.400 -0.010 0.000 2.453 514 K HA 0.155 4.510 4.320 0.057 0.000 0.280 514 K C 0.836 177.445 176.600 0.015 0.000 1.045 514 K CA 0.639 56.928 56.287 0.004 0.000 1.059 514 K CB 0.221 32.729 32.500 0.013 0.000 0.901 514 K HN 0.515 nan 8.250 nan 0.000 0.475 515 c N 2.529 121.147 118.600 0.030 0.000 4.617 515 c HA -0.175 4.429 4.570 0.057 0.000 0.260 515 c C 0.439 174.545 174.090 0.026 0.000 1.288 515 c CA 0.313 56.672 56.329 0.049 0.000 1.668 515 c CB -2.549 39.990 42.510 0.049 0.000 1.518 515 c HN 0.673 nan 8.230 nan 0.000 0.708 516 V N -0.519 119.389 119.914 -0.010 0.000 2.715 516 V HA 0.437 4.591 4.120 0.057 0.000 0.299 516 V C -1.102 174.942 176.094 -0.084 0.000 1.054 516 V CA -0.594 61.675 62.300 -0.051 0.000 1.077 516 V CB 0.533 32.302 31.823 -0.091 0.000 0.972 516 V HN 0.398 nan 8.190 nan 0.000 0.484 517 P HA 0.233 nan 4.420 nan 0.000 0.220 517 P C -0.879 176.030 177.300 -0.653 0.000 1.806 517 P CA 0.215 63.241 63.100 -0.123 0.000 0.976 517 P CB -0.541 31.209 31.700 0.084 0.000 1.952 518 N N -1.570 116.554 118.700 -0.960 0.000 2.825 518 N HA 0.097 4.871 4.740 0.057 0.000 0.253 518 N C 0.496 175.555 175.510 -0.750 0.000 1.426 518 N CA -0.765 51.720 53.050 -0.942 0.000 0.851 518 N CB 0.194 38.451 38.487 -0.384 0.000 1.470 518 N HN -0.199 nan 8.380 nan 0.000 0.517 519 S N -0.712 114.782 115.700 -0.344 0.000 2.595 519 S HA -0.048 4.457 4.470 0.057 0.000 0.235 519 S C 0.950 175.537 174.600 -0.022 0.000 0.974 519 S CA 0.397 58.588 58.200 -0.015 0.000 0.942 519 S CB -0.472 62.794 63.200 0.111 0.000 0.766 519 S HN 0.587 nan 8.310 nan 0.000 0.536 520 K N 0.838 121.188 120.400 -0.083 0.000 2.148 520 K HA 0.009 4.363 4.320 0.057 0.000 0.204 520 K C 0.766 177.334 176.600 -0.054 0.000 1.050 520 K CA 0.882 57.136 56.287 -0.056 0.000 0.942 520 K CB -0.128 32.333 32.500 -0.065 0.000 0.724 520 K HN 0.423 nan 8.250 nan 0.000 0.446 521 E N 2.287 122.454 120.200 -0.056 0.000 2.415 521 E HA -0.077 4.307 4.350 0.057 0.000 0.260 521 E C 0.655 177.241 176.600 -0.023 0.000 1.016 521 E CA 0.410 56.796 56.400 -0.023 0.000 0.924 521 E CB 0.903 30.627 29.700 0.040 0.000 0.961 521 E HN -0.017 nan 8.360 nan 0.000 0.459 522 K N 3.610 123.911 120.400 -0.165 0.000 2.044 522 K HA -0.207 4.147 4.320 0.057 0.000 0.210 522 K C 0.226 176.663 176.600 -0.272 0.000 1.049 522 K CA 1.445 57.535 56.287 -0.328 0.000 0.927 522 K CB -0.107 31.992 32.500 -0.668 0.000 0.713 522 K HN 0.602 nan 8.250 nan 0.000 0.443 523 Y N -0.626 119.679 120.300 0.008 0.000 2.645 523 Y HA 0.131 4.718 4.550 0.061 0.000 0.307 523 Y C -0.252 175.692 175.900 0.074 0.000 1.151 523 Y CA -1.010 57.087 58.100 -0.006 0.000 1.291 523 Y CB -0.762 37.681 38.460 -0.029 0.000 1.135 523 Y HN 0.053 nan 8.280 nan 0.000 0.523 524 Y N 0.906 121.267 120.300 0.103 0.000 2.301 524 Y HA 0.535 5.122 4.550 0.060 0.000 0.328 524 Y C 1.029 176.983 175.900 0.090 0.000 1.242 524 Y CA 0.429 58.582 58.100 0.088 0.000 1.323 524 Y CB 0.467 38.961 38.460 0.057 0.000 1.266 524 Y HN 0.441 nan 8.280 nan 0.000 0.527 525 G N 3.407 111.658 108.800 -0.915 0.000 2.750 525 G HA2 -0.358 3.636 3.960 0.057 0.000 0.228 525 G HA3 -0.358 3.636 3.960 0.057 0.000 0.228 525 G C -0.091 174.667 174.900 -0.236 0.000 1.367 525 G CA 0.282 44.955 45.100 -0.711 0.000 0.871 525 G HN 0.769 nan 8.290 nan 0.000 0.560 526 Y N 0.790 121.059 120.300 -0.053 0.000 2.145 526 Y HA -0.096 4.487 4.550 0.055 0.000 0.286 526 Y C 3.420 179.375 175.900 0.091 0.000 1.145 526 Y CA 2.999 61.108 58.100 0.015 0.000 1.148 526 Y CB -0.929 37.521 38.460 -0.017 0.000 0.981 526 Y HN 0.841 nan 8.280 nan 0.000 0.507 527 T N -3.470 111.260 114.554 0.293 0.000 2.942 527 T HA 0.014 4.399 4.350 0.057 0.000 0.265 527 T C 2.319 177.142 174.700 0.205 0.000 1.062 527 T CA 0.872 63.176 62.100 0.340 0.000 1.139 527 T CB -0.991 68.116 68.868 0.399 0.000 0.883 527 T HN 0.337 nan 8.240 nan 0.000 0.468 528 G N 1.523 110.403 108.800 0.133 0.000 2.421 528 G HA2 0.020 4.014 3.960 0.057 0.000 0.216 528 G HA3 0.020 4.014 3.960 0.057 0.000 0.216 528 G C 1.907 176.867 174.900 0.101 0.000 1.171 528 G CA 0.844 46.008 45.100 0.106 0.000 0.775 528 G HN 0.717 nan 8.290 nan 0.000 0.543 529 A N 0.162 123.033 122.820 0.086 0.000 1.898 529 A HA 0.104 4.458 4.320 0.057 0.000 0.216 529 A C 2.182 179.776 177.584 0.017 0.000 1.181 529 A CA 1.548 53.608 52.037 0.038 0.000 0.620 529 A CB -0.518 18.528 19.000 0.076 0.000 0.819 529 A HN 0.387 nan 8.150 nan 0.000 0.442 530 F N 0.516 120.445 119.950 -0.035 0.000 2.186 530 F HA -0.073 4.483 4.527 0.048 0.000 0.299 530 F C 2.299 178.044 175.800 -0.092 0.000 1.090 530 F CA 1.645 59.623 58.000 -0.036 0.000 1.307 530 F CB -0.246 38.782 39.000 0.047 0.000 1.019 530 F HN 0.189 nan 8.300 nan 0.000 0.489 531 R N -0.339 119.933 120.500 -0.380 0.000 2.096 531 R HA -0.230 4.145 4.340 0.057 0.000 0.235 531 R C 2.586 178.587 176.300 -0.498 0.000 1.127 531 R CA 1.629 57.257 56.100 -0.786 0.000 0.968 531 R CB -1.227 28.309 30.300 -1.273 0.000 0.861 531 R HN 0.543 nan 8.270 nan 0.000 0.440 532 c N 0.598 118.862 118.600 -0.560 0.000 2.425 532 c HA -0.097 4.507 4.570 0.057 0.000 0.277 532 c C 2.550 176.345 174.090 -0.492 0.000 1.280 532 c CA 0.878 56.675 56.329 -0.886 0.000 1.744 532 c CB -1.056 40.932 42.510 -0.870 0.000 1.989 532 c HN 0.636 nan 8.230 nan 0.000 0.491 533 L N 1.992 122.991 121.223 -0.373 0.000 2.068 533 L HA 0.238 4.613 4.340 0.057 0.000 0.204 533 L C 2.670 179.417 176.870 -0.207 0.000 1.076 533 L CA 2.428 57.111 54.840 -0.260 0.000 0.753 533 L CB -1.039 40.898 42.059 -0.203 0.000 0.910 533 L HN 0.291 nan 8.230 nan 0.000 0.439 534 A N -0.716 121.925 122.820 -0.298 0.000 1.978 534 A HA -0.215 4.139 4.320 0.057 0.000 0.220 534 A C 2.104 179.669 177.584 -0.031 0.000 1.170 534 A CA 1.895 53.871 52.037 -0.101 0.000 0.636 534 A CB -0.645 18.303 19.000 -0.087 0.000 0.810 534 A HN 0.648 nan 8.150 nan 0.000 0.448 535 E N -0.697 119.449 120.200 -0.089 0.000 2.502 535 E HA 0.001 4.385 4.350 0.057 0.000 0.194 535 E C -0.496 176.066 176.600 -0.064 0.000 1.062 535 E CA 0.244 56.621 56.400 -0.038 0.000 0.867 535 E CB 0.080 29.768 29.700 -0.020 0.000 0.888 535 E HN 0.461 nan 8.360 nan 0.000 0.510 536 D N -0.716 119.624 120.400 -0.099 0.000 3.041 536 D HA -0.162 4.512 4.640 0.057 0.000 0.220 536 D C 0.922 177.162 176.300 -0.100 0.000 1.157 536 D CA 0.422 54.368 54.000 -0.089 0.000 0.876 536 D CB -1.380 39.387 40.800 -0.056 0.000 1.107 536 D HN 0.135 nan 8.370 nan 0.000 0.422 537 V N -0.506 119.313 119.914 -0.159 0.000 2.407 537 V HA 0.055 4.209 4.120 0.057 0.000 0.245 537 V C 1.819 177.822 176.094 -0.153 0.000 1.041 537 V CA 2.005 64.210 62.300 -0.158 0.000 1.040 537 V CB 0.094 31.756 31.823 -0.269 0.000 0.671 537 V HN 0.367 nan 8.190 nan 0.000 0.455 538 G N -1.453 107.227 108.800 -0.201 0.000 2.597 538 G HA2 0.361 4.356 3.960 0.057 0.000 0.317 538 G HA3 0.361 4.356 3.960 0.057 0.000 0.317 538 G C -0.174 174.643 174.900 -0.139 0.000 1.230 538 G CA -0.164 44.835 45.100 -0.167 0.000 0.996 538 G HN 0.129 nan 8.290 nan 0.000 0.490 539 D N -1.439 118.889 120.400 -0.120 0.000 2.277 539 D HA 0.052 4.727 4.640 0.057 0.000 0.209 539 D C 0.474 176.705 176.300 -0.116 0.000 0.970 539 D CA 0.766 54.714 54.000 -0.087 0.000 0.874 539 D CB 1.236 42.012 40.800 -0.040 0.000 0.982 539 D HN 0.118 nan 8.370 nan 0.000 0.504 540 V N 0.026 119.812 119.914 -0.213 0.000 2.841 540 V HA 0.688 4.842 4.120 0.057 0.000 0.310 540 V C -1.719 174.078 176.094 -0.494 0.000 1.090 540 V CA -0.748 61.355 62.300 -0.328 0.000 0.930 540 V CB 1.991 33.583 31.823 -0.386 0.000 1.014 540 V HN 0.052 nan 8.190 nan 0.000 0.425 541 A N 5.471 128.021 122.820 -0.449 0.000 2.342 541 A HA 0.884 5.238 4.320 0.057 0.000 0.323 541 A C -1.321 175.985 177.584 -0.462 0.000 1.125 541 A CA -0.399 51.410 52.037 -0.381 0.000 0.785 541 A CB 1.011 19.954 19.000 -0.095 0.000 1.221 541 A HN 0.755 nan 8.150 nan 0.000 0.463 542 F N 2.730 122.650 119.950 -0.051 0.000 2.313 542 F HA 0.490 5.050 4.527 0.056 0.000 0.369 542 F C 0.644 176.518 175.800 0.125 0.000 1.109 542 F CA -0.262 57.766 58.000 0.047 0.000 1.132 542 F CB 1.303 40.313 39.000 0.016 0.000 1.291 542 F HN 0.539 nan 8.300 nan 0.000 0.496 543 V N -0.002 120.088 119.914 0.293 0.000 3.149 543 V HA 0.694 4.849 4.120 0.057 0.000 0.310 543 V C -0.794 175.471 176.094 0.285 0.000 1.353 543 V CA -1.388 61.107 62.300 0.326 0.000 1.040 543 V CB 1.895 33.862 31.823 0.240 0.000 1.136 543 V HN 0.480 nan 8.190 nan 0.000 0.477 544 K N -0.411 120.088 120.400 0.164 0.000 2.211 544 K HA 0.514 4.868 4.320 0.057 0.000 0.237 544 K C 0.648 177.237 176.600 -0.018 0.000 1.002 544 K CA -0.059 56.269 56.287 0.069 0.000 0.885 544 K CB 1.378 33.796 32.500 -0.137 0.000 1.136 544 K HN 0.650 nan 8.250 nan 0.000 0.448 545 N N 0.859 119.571 118.700 0.021 0.000 2.104 545 N HA -0.233 4.541 4.740 0.057 0.000 0.190 545 N C 0.545 176.085 175.510 0.051 0.000 1.024 545 N CA 2.385 55.468 53.050 0.055 0.000 0.853 545 N CB -0.208 38.315 38.487 0.060 0.000 1.008 545 N HN 0.707 nan 8.380 nan 0.000 0.424 546 D N -1.311 119.034 120.400 -0.093 0.000 2.144 546 D HA -0.112 4.562 4.640 0.057 0.000 0.199 546 D C 1.661 177.886 176.300 -0.126 0.000 0.984 546 D CA 1.615 55.544 54.000 -0.117 0.000 0.834 546 D CB -0.471 40.185 40.800 -0.239 0.000 0.955 546 D HN 0.292 nan 8.370 nan 0.000 0.465 547 T N 0.123 114.530 114.554 -0.245 0.000 2.759 547 T HA -0.146 4.238 4.350 0.057 0.000 0.269 547 T C 2.147 176.522 174.700 -0.541 0.000 1.042 547 T CA 0.784 62.698 62.100 -0.310 0.000 1.140 547 T CB -0.375 68.341 68.868 -0.255 0.000 0.864 547 T HN 0.025 nan 8.240 nan 0.000 0.455 548 V N -0.362 119.211 119.914 -0.568 0.000 2.358 548 V HA -0.143 4.012 4.120 0.057 0.000 0.246 548 V C 2.105 177.876 176.094 -0.538 0.000 1.047 548 V CA 1.343 63.145 62.300 -0.830 0.000 1.035 548 V CB -0.727 30.764 31.823 -0.554 0.000 0.658 548 V HN 0.584 nan 8.190 nan 0.000 0.452 549 W N 0.495 121.612 121.300 -0.304 0.000 2.388 549 W HA -0.055 4.631 4.660 0.044 0.000 0.294 549 W C 2.435 178.850 176.519 -0.173 0.000 1.212 549 W CA 1.080 58.312 57.345 -0.189 0.000 1.271 549 W CB -0.257 29.115 29.460 -0.146 0.000 1.126 549 W HN 0.261 nan 8.180 nan 0.000 0.535 550 E N -0.526 119.676 120.200 0.003 0.000 2.435 550 E HA -0.044 4.340 4.350 0.057 0.000 0.195 550 E C 0.871 177.432 176.600 -0.066 0.000 1.029 550 E CA 0.484 56.869 56.400 -0.026 0.000 0.865 550 E CB -0.140 29.532 29.700 -0.046 0.000 0.833 550 E HN 0.261 nan 8.360 nan 0.000 0.510 551 N N 0.912 119.536 118.700 -0.127 0.000 2.282 551 N HA 0.040 4.815 4.740 0.057 0.000 0.240 551 N C -0.473 175.001 175.510 -0.060 0.000 1.182 551 N CA 0.282 53.273 53.050 -0.098 0.000 0.874 551 N CB 1.318 39.830 38.487 0.042 0.000 1.126 551 N HN 0.080 nan 8.380 nan 0.000 0.516 552 T N -2.912 111.594 114.554 -0.081 0.000 2.865 552 T HA 0.359 4.744 4.350 0.057 0.000 0.294 552 T C -0.061 174.615 174.700 -0.040 0.000 1.119 552 T CA -0.587 61.492 62.100 -0.034 0.000 1.007 552 T CB 1.650 70.487 68.868 -0.053 0.000 1.225 552 T HN -0.066 nan 8.240 nan 0.000 0.515 553 N N 0.253 118.942 118.700 -0.018 0.000 2.725 553 N HA -0.144 4.630 4.740 0.057 0.000 0.251 553 N C 1.173 176.674 175.510 -0.015 0.000 1.031 553 N CA 2.034 55.075 53.050 -0.015 0.000 0.720 553 N CB -1.535 36.941 38.487 -0.018 0.000 0.930 553 N HN 1.750 nan 8.380 nan 0.000 0.543 554 G N -1.070 107.713 108.800 -0.027 0.000 2.220 554 G HA2 -0.401 3.593 3.960 0.057 0.000 0.269 554 G HA3 -0.401 3.593 3.960 0.057 0.000 0.269 554 G C 0.847 175.725 174.900 -0.037 0.000 0.977 554 G CA 0.616 45.696 45.100 -0.033 0.000 0.634 554 G HN 0.475 nan 8.290 nan 0.000 0.539 555 E N 0.227 120.407 120.200 -0.033 0.000 2.265 555 E HA -0.060 4.324 4.350 0.057 0.000 0.196 555 E C 2.387 178.956 176.600 -0.052 0.000 0.996 555 E CA 1.375 57.758 56.400 -0.028 0.000 0.832 555 E CB -0.050 29.645 29.700 -0.008 0.000 0.756 555 E HN 0.604 nan 8.360 nan 0.000 0.491 556 S N -0.751 114.895 115.700 -0.091 0.000 2.517 556 S HA -0.068 4.436 4.470 0.057 0.000 0.228 556 S C 1.381 175.908 174.600 -0.121 0.000 1.060 556 S CA 2.013 60.138 58.200 -0.125 0.000 0.937 556 S CB 0.053 63.114 63.200 -0.231 0.000 0.840 556 S HN 0.329 nan 8.310 nan 0.000 0.546 557 T N -0.820 113.654 114.554 -0.133 0.000 8.466 557 T HA -0.219 4.165 4.350 0.057 0.000 0.319 557 T C 0.304 174.931 174.700 -0.121 0.000 2.022 557 T CA 1.355 63.394 62.100 -0.102 0.000 3.147 557 T CB -2.740 66.095 68.868 -0.055 0.000 2.153 557 T HN 1.320 nan 8.240 nan 0.000 1.109 558 A N 0.911 123.611 122.820 -0.199 0.000 2.445 558 A HA 0.513 4.868 4.320 0.057 0.000 0.242 558 A C 1.224 178.661 177.584 -0.246 0.000 1.075 558 A CA 0.751 52.667 52.037 -0.202 0.000 0.777 558 A CB -0.069 18.753 19.000 -0.298 0.000 1.013 558 A HN 0.572 nan 8.150 nan 0.000 0.493 559 D N 0.801 121.160 120.400 -0.069 0.000 2.149 559 D HA -0.179 4.495 4.640 0.057 0.000 0.198 559 D C 1.730 178.056 176.300 0.044 0.000 0.990 559 D CA 2.288 56.294 54.000 0.010 0.000 0.839 559 D CB -0.047 40.809 40.800 0.092 0.000 0.948 559 D HN 0.803 nan 8.370 nan 0.000 0.460 560 W N -0.409 120.923 121.300 0.055 0.000 2.678 560 W HA 0.288 4.979 4.660 0.052 0.000 0.256 560 W C 1.250 177.807 176.519 0.065 0.000 1.280 560 W CA 0.721 58.101 57.345 0.057 0.000 1.345 560 W CB -0.528 28.973 29.460 0.068 0.000 1.118 560 W HN 0.040 nan 8.180 nan 0.000 0.629 561 A N 0.936 123.357 122.820 -0.665 0.000 2.288 561 A HA 0.101 4.456 4.320 0.057 0.000 0.216 561 A C 2.019 179.446 177.584 -0.263 0.000 1.199 561 A CA 0.013 51.678 52.037 -0.621 0.000 0.891 561 A CB -0.216 18.063 19.000 -1.203 0.000 0.923 561 A HN 0.118 nan 8.150 nan 0.000 0.500 562 K N 0.654 120.937 120.400 -0.195 0.000 2.059 562 K HA -0.163 4.191 4.320 0.057 0.000 0.212 562 K C 0.650 177.221 176.600 -0.048 0.000 1.050 562 K CA 1.647 57.874 56.287 -0.100 0.000 0.927 562 K CB -0.141 32.322 32.500 -0.061 0.000 0.714 562 K HN 0.368 nan 8.250 nan 0.000 0.447 563 N N 0.588 119.276 118.700 -0.020 0.000 2.268 563 N HA 0.089 4.864 4.740 0.057 0.000 0.204 563 N C -0.211 175.321 175.510 0.036 0.000 1.124 563 N CA 0.148 53.202 53.050 0.007 0.000 0.838 563 N CB 0.350 38.845 38.487 0.013 0.000 0.994 563 N HN 0.099 nan 8.380 nan 0.000 0.489 564 L N 0.903 122.164 121.223 0.063 0.000 2.397 564 L HA 0.234 4.608 4.340 0.057 0.000 0.271 564 L C 0.752 177.714 176.870 0.153 0.000 1.148 564 L CA 0.132 55.076 54.840 0.173 0.000 0.825 564 L CB 0.687 42.919 42.059 0.288 0.000 1.117 564 L HN -0.247 nan 8.230 nan 0.000 0.456 565 K N 2.925 123.441 120.400 0.192 0.000 2.345 565 K HA 0.333 4.687 4.320 0.057 0.000 0.255 565 K C 0.644 177.358 176.600 0.191 0.000 0.934 565 K CA -0.619 55.733 56.287 0.108 0.000 0.801 565 K CB 1.947 34.461 32.500 0.022 0.000 1.137 565 K HN 0.530 nan 8.250 nan 0.000 0.424 566 R N 1.172 121.710 120.500 0.064 0.000 2.127 566 R HA -0.122 4.253 4.340 0.057 0.000 0.238 566 R C 1.149 177.489 176.300 0.067 0.000 1.134 566 R CA 0.962 57.072 56.100 0.016 0.000 0.975 566 R CB 0.185 30.300 30.300 -0.308 0.000 0.865 566 R HN 0.549 nan 8.270 nan 0.000 0.447 567 E N 0.978 121.179 120.200 0.002 0.000 2.265 567 E HA -0.134 4.250 4.350 0.057 0.000 0.196 567 E C 0.725 177.294 176.600 -0.051 0.000 0.996 567 E CA 0.934 57.322 56.400 -0.019 0.000 0.832 567 E CB -0.056 29.626 29.700 -0.029 0.000 0.756 567 E HN 0.256 nan 8.360 nan 0.000 0.491 568 D N -0.743 119.586 120.400 -0.118 0.000 2.336 568 D HA 0.019 4.693 4.640 0.057 0.000 0.229 568 D C -0.277 175.663 176.300 -0.601 0.000 1.061 568 D CA 0.297 54.081 54.000 -0.361 0.000 0.875 568 D CB -0.118 40.390 40.800 -0.487 0.000 0.904 568 D HN 0.045 nan 8.370 nan 0.000 0.525 569 F N -0.004 119.939 119.950 -0.011 0.000 2.561 569 F HA 0.505 5.055 4.527 0.040 0.000 0.321 569 F C 0.735 176.536 175.800 0.001 0.000 1.065 569 F CA -1.075 56.931 58.000 0.011 0.000 0.934 569 F CB 1.645 40.680 39.000 0.060 0.000 1.215 569 F HN -0.524 nan 8.300 nan 0.000 0.471 570 R N 1.681 122.300 120.500 0.199 0.000 2.750 570 R HA 0.590 4.964 4.340 0.057 0.000 0.281 570 R C -1.287 175.092 176.300 0.133 0.000 0.972 570 R CA -0.954 55.222 56.100 0.127 0.000 0.912 570 R CB 2.312 32.661 30.300 0.081 0.000 1.187 570 R HN 0.633 nan 8.270 nan 0.000 0.464 571 L N 3.027 124.317 121.223 0.111 0.000 2.350 571 L HA 0.460 4.834 4.340 0.057 0.000 0.275 571 L C 0.203 177.141 176.870 0.115 0.000 1.099 571 L CA -0.637 54.271 54.840 0.113 0.000 0.808 571 L CB 0.660 42.783 42.059 0.107 0.000 1.149 571 L HN 0.259 nan 8.230 nan 0.000 0.442 572 L N 2.675 123.986 121.223 0.146 0.000 2.257 572 L HA 0.341 4.715 4.340 0.057 0.000 0.290 572 L C -0.323 176.626 176.870 0.132 0.000 1.044 572 L CA -0.478 54.473 54.840 0.185 0.000 0.810 572 L CB 1.162 43.406 42.059 0.309 0.000 1.193 572 L HN 0.722 nan 8.230 nan 0.000 0.425 573 c N 3.014 121.656 118.600 0.070 0.000 2.362 573 c HA 0.260 4.864 4.570 0.057 0.000 0.363 573 c C 1.985 176.010 174.090 -0.108 0.000 1.220 573 c CA -0.807 55.499 56.329 -0.038 0.000 2.379 573 c CB 1.030 43.515 42.510 -0.042 0.000 2.351 573 c HN 0.798 nan 8.230 nan 0.000 0.582 574 L N 1.295 122.358 121.223 -0.265 0.000 2.376 574 L HA -0.075 4.300 4.340 0.057 0.000 0.219 574 L C 1.777 178.547 176.870 -0.168 0.000 1.133 574 L CA 1.195 55.795 54.840 -0.401 0.000 0.816 574 L CB -0.495 41.297 42.059 -0.445 0.000 0.933 574 L HN 0.816 nan 8.230 nan 0.000 0.449 575 D N -0.543 119.805 120.400 -0.086 0.000 2.336 575 D HA 0.022 4.696 4.640 0.057 0.000 0.229 575 D C 1.419 177.738 176.300 0.031 0.000 1.061 575 D CA 0.696 54.680 54.000 -0.026 0.000 0.875 575 D CB 0.038 40.819 40.800 -0.031 0.000 0.904 575 D HN 0.210 nan 8.370 nan 0.000 0.525 576 G N -0.185 108.661 108.800 0.076 0.000 2.157 576 G HA2 -0.264 3.730 3.960 0.057 0.000 0.248 576 G HA3 -0.264 3.730 3.960 0.057 0.000 0.248 576 G C 0.480 175.437 174.900 0.096 0.000 0.979 576 G CA 0.599 45.774 45.100 0.124 0.000 0.650 576 G HN 0.771 nan 8.290 nan 0.000 0.529 577 T N -2.253 112.342 114.554 0.069 0.000 2.910 577 T HA 0.810 5.194 4.350 0.057 0.000 0.279 577 T C 0.017 174.758 174.700 0.069 0.000 0.989 577 T CA -0.708 61.426 62.100 0.057 0.000 0.968 577 T CB 2.128 71.015 68.868 0.033 0.000 1.135 577 T HN 0.413 nan 8.240 nan 0.000 0.562 578 R N 0.093 120.628 120.500 0.059 0.000 2.621 578 R HA 0.620 4.994 4.340 0.057 0.000 0.292 578 R C -0.619 175.712 176.300 0.052 0.000 0.969 578 R CA -0.829 55.309 56.100 0.064 0.000 0.887 578 R CB 2.020 32.356 30.300 0.060 0.000 1.180 578 R HN 0.550 nan 8.270 nan 0.000 0.450 579 K N 2.364 122.799 120.400 0.058 0.000 2.443 579 K HA 0.488 4.842 4.320 0.057 0.000 0.251 579 K C -2.673 173.965 176.600 0.064 0.000 0.972 579 K CA -2.254 54.066 56.287 0.054 0.000 0.833 579 K CB 2.227 34.758 32.500 0.052 0.000 1.317 579 K HN 0.247 nan 8.250 nan 0.000 0.441 580 P HA -0.076 nan 4.420 nan 0.000 0.270 580 P C 0.927 178.275 177.300 0.080 0.000 1.223 580 P CA -0.306 62.830 63.100 0.059 0.000 0.785 580 P CB 0.437 32.168 31.700 0.051 0.000 0.923 581 V N -0.539 119.409 119.914 0.056 0.000 3.241 581 V HA -0.147 4.007 4.120 0.057 0.000 0.269 581 V C 1.451 177.693 176.094 0.247 0.000 1.151 581 V CA 2.172 64.518 62.300 0.076 0.000 1.158 581 V CB -2.110 29.646 31.823 -0.111 0.000 0.764 581 V HN 0.643 nan 8.190 nan 0.000 0.508 582 T N -2.360 112.339 114.554 0.241 0.000 3.055 582 T HA 0.059 4.443 4.350 0.057 0.000 0.265 582 T C 1.163 175.989 174.700 0.210 0.000 1.111 582 T CA 0.782 63.093 62.100 0.352 0.000 1.118 582 T CB -0.271 68.753 68.868 0.259 0.000 0.909 582 T HN 0.523 nan 8.240 nan 0.000 0.501 583 E N 1.053 121.346 120.200 0.155 0.000 2.370 583 E HA 0.483 4.867 4.350 0.057 0.000 0.194 583 E C 1.703 178.373 176.600 0.117 0.000 1.057 583 E CA 0.079 56.544 56.400 0.109 0.000 1.011 583 E CB -0.121 29.625 29.700 0.076 0.000 1.132 583 E HN 0.639 nan 8.360 nan 0.000 0.450 584 A N 0.541 123.451 122.820 0.151 0.000 1.978 584 A HA -0.252 4.102 4.320 0.057 0.000 0.220 584 A C 2.131 179.848 177.584 0.221 0.000 1.170 584 A CA 1.340 53.477 52.037 0.167 0.000 0.636 584 A CB -0.131 18.962 19.000 0.157 0.000 0.810 584 A HN 0.123 nan 8.150 nan 0.000 0.448 585 Q N 0.439 120.328 119.800 0.149 0.000 2.291 585 Q HA -0.087 4.288 4.340 0.057 0.000 0.205 585 Q C 1.885 178.003 176.000 0.196 0.000 0.970 585 Q CA 1.841 57.744 55.803 0.167 0.000 0.876 585 Q CB -0.263 28.512 28.738 0.063 0.000 0.935 585 Q HN 0.754 nan 8.270 nan 0.000 0.455 586 S N -3.307 112.447 115.700 0.091 0.000 2.559 586 S HA 0.194 4.698 4.470 0.057 0.000 0.226 586 S C 0.528 175.067 174.600 -0.102 0.000 1.000 586 S CA -0.206 57.981 58.200 -0.022 0.000 0.948 586 S CB 0.157 63.353 63.200 -0.007 0.000 0.870 586 S HN 0.261 nan 8.310 nan 0.000 0.497 587 c N 4.670 123.244 118.600 -0.044 0.000 3.495 587 c HA 0.545 5.150 4.570 0.057 0.000 0.201 587 c C -0.455 173.637 174.090 0.004 0.000 1.408 587 c CA -0.519 55.775 56.329 -0.058 0.000 1.367 587 c CB -1.254 41.268 42.510 0.019 0.000 1.845 587 c HN 0.719 nan 8.230 nan 0.000 0.500 588 H N 0.913 119.969 119.070 -0.023 0.000 2.894 588 H HA 0.449 5.041 4.556 0.062 0.000 0.368 588 H C 0.011 175.296 175.328 -0.072 0.000 1.181 588 H CA -0.881 55.155 56.048 -0.021 0.000 1.146 588 H CB 0.907 30.661 29.762 -0.014 0.000 1.839 588 H HN 0.285 nan 8.280 nan 0.000 0.557 589 L N 0.096 121.371 121.223 0.088 0.000 2.307 589 L HA 0.413 4.787 4.340 0.057 0.000 0.211 589 L C 0.886 177.777 176.870 0.034 0.000 1.099 589 L CA 0.896 55.712 54.840 -0.039 0.000 0.816 589 L CB 0.009 42.051 42.059 -0.028 0.000 0.952 589 L HN 0.784 nan 8.230 nan 0.000 0.455 590 A N -0.892 122.015 122.820 0.145 0.000 2.522 590 A HA 0.542 4.896 4.320 0.057 0.000 0.291 590 A C -1.461 176.069 177.584 -0.090 0.000 1.039 590 A CA -0.525 51.548 52.037 0.059 0.000 0.643 590 A CB 0.808 19.776 19.000 -0.053 0.000 1.310 590 A HN -0.246 nan 8.150 nan 0.000 0.436 591 V N 0.922 120.725 119.914 -0.185 0.000 2.394 591 V HA 0.662 4.816 4.120 0.057 0.000 0.282 591 V C 0.667 176.528 176.094 -0.390 0.000 1.031 591 V CA 0.201 62.318 62.300 -0.306 0.000 0.881 591 V CB 1.079 32.747 31.823 -0.258 0.000 0.982 591 V HN 1.616 nan 8.190 nan 0.000 0.451 592 A N 7.836 130.302 122.820 -0.590 0.000 2.324 592 A HA 0.885 5.240 4.320 0.057 0.000 0.330 592 A C -2.550 174.605 177.584 -0.716 0.000 1.165 592 A CA -1.907 49.641 52.037 -0.816 0.000 0.813 592 A CB 0.988 19.255 19.000 -1.222 0.000 1.197 592 A HN 0.623 nan 8.150 nan 0.000 0.484 593 P HA 0.069 nan 4.420 nan 0.000 0.271 593 P C -0.564 176.744 177.300 0.013 0.000 1.216 593 P CA -0.334 62.611 63.100 -0.258 0.000 0.776 593 P CB 0.458 32.011 31.700 -0.245 0.000 0.881 594 N N 1.204 120.016 118.700 0.187 0.000 2.416 594 N HA -0.003 4.771 4.740 0.057 0.000 0.246 594 N C 0.480 176.361 175.510 0.619 0.000 1.260 594 N CA 0.230 53.548 53.050 0.448 0.000 0.897 594 N CB -0.229 38.454 38.487 0.327 0.000 1.110 594 N HN 0.475 nan 8.380 nan 0.000 0.439 595 H N -0.224 119.096 119.070 0.416 0.000 2.897 595 H HA 0.311 4.901 4.556 0.057 0.000 0.347 595 H C -0.131 175.378 175.328 0.301 0.000 1.068 595 H CA -0.315 55.946 56.048 0.355 0.000 1.426 595 H CB 0.639 30.583 29.762 0.304 0.000 1.410 595 H HN 0.519 nan 8.280 nan 0.000 0.597 596 A N 3.169 126.186 122.820 0.328 0.000 2.454 596 A HA 0.436 4.790 4.320 0.057 0.000 0.302 596 A C -0.677 177.007 177.584 0.166 0.000 1.079 596 A CA -0.710 51.431 52.037 0.173 0.000 0.731 596 A CB 1.348 20.267 19.000 -0.136 0.000 1.299 596 A HN 0.464 nan 8.150 nan 0.000 0.413 597 V N 1.594 121.622 119.914 0.190 0.000 2.530 597 V HA 0.447 4.601 4.120 0.057 0.000 0.282 597 V C 0.343 176.470 176.094 0.056 0.000 1.048 597 V CA 0.090 62.502 62.300 0.185 0.000 0.997 597 V CB 0.947 32.976 31.823 0.342 0.000 0.987 597 V HN 1.095 nan 8.190 nan 0.000 0.477 598 V N 2.482 122.387 119.914 -0.015 0.000 2.864 598 V HA 1.059 5.213 4.120 0.057 0.000 0.314 598 V C -0.338 175.713 176.094 -0.072 0.000 1.073 598 V CA -0.269 62.010 62.300 -0.035 0.000 0.956 598 V CB 2.057 33.858 31.823 -0.037 0.000 1.023 598 V HN 1.026 nan 8.190 nan 0.000 0.435 599 S N 2.688 118.364 115.700 -0.041 0.000 2.596 599 S HA 0.638 5.142 4.470 0.057 0.000 0.270 599 S C -0.639 173.946 174.600 -0.026 0.000 1.155 599 S CA -1.123 57.051 58.200 -0.044 0.000 0.827 599 S CB 1.813 65.010 63.200 -0.004 0.000 1.130 599 S HN 1.024 nan 8.310 nan 0.000 0.467 600 R N 1.108 121.591 120.500 -0.028 0.000 2.570 600 R HA 0.168 4.542 4.340 0.057 0.000 0.277 600 R C 1.685 177.990 176.300 0.008 0.000 1.039 600 R CA 0.632 56.723 56.100 -0.015 0.000 1.065 600 R CB 0.509 30.798 30.300 -0.018 0.000 0.964 600 R HN 0.857 nan 8.270 nan 0.000 0.428 601 S N 2.309 118.017 115.700 0.013 0.000 2.381 601 S HA -0.214 4.290 4.470 0.057 0.000 0.230 601 S C 1.321 175.941 174.600 0.033 0.000 1.052 601 S CA 2.137 60.354 58.200 0.028 0.000 1.068 601 S CB -0.184 63.033 63.200 0.029 0.000 0.918 601 S HN 0.814 nan 8.310 nan 0.000 0.448 602 D N -0.539 119.877 120.400 0.026 0.000 2.378 602 D HA -0.070 4.604 4.640 0.057 0.000 0.227 602 D C 1.492 177.817 176.300 0.042 0.000 1.012 602 D CA 0.377 54.395 54.000 0.031 0.000 0.905 602 D CB -0.239 40.572 40.800 0.019 0.000 0.895 602 D HN 0.370 nan 8.370 nan 0.000 0.532 603 R N -0.227 120.301 120.500 0.046 0.000 2.446 603 R HA 0.342 4.716 4.340 0.057 0.000 0.254 603 R C 1.951 178.311 176.300 0.099 0.000 0.918 603 R CA 0.536 56.677 56.100 0.068 0.000 1.069 603 R CB 0.043 30.368 30.300 0.041 0.000 1.194 603 R HN 0.180 nan 8.270 nan 0.000 0.534 604 A N 1.611 124.479 122.820 0.079 0.000 1.892 604 A HA -0.178 4.176 4.320 0.057 0.000 0.218 604 A C 2.296 179.941 177.584 0.102 0.000 1.188 604 A CA 2.191 54.277 52.037 0.083 0.000 0.631 604 A CB -0.541 18.497 19.000 0.063 0.000 0.822 604 A HN 0.280 nan 8.150 nan 0.000 0.447 605 A N -1.628 121.252 122.820 0.101 0.000 1.902 605 A HA -0.190 4.165 4.320 0.057 0.000 0.217 605 A C 2.055 179.695 177.584 0.094 0.000 1.181 605 A CA 2.108 54.198 52.037 0.088 0.000 0.623 605 A CB -0.799 18.248 19.000 0.078 0.000 0.818 605 A HN 0.740 nan 8.150 nan 0.000 0.443 606 H N -1.449 117.667 119.070 0.076 0.000 2.403 606 H HA 0.043 4.633 4.556 0.057 0.000 0.298 606 H C 1.966 177.367 175.328 0.121 0.000 1.059 606 H CA 1.407 57.511 56.048 0.094 0.000 1.363 606 H CB 0.166 29.985 29.762 0.094 0.000 1.410 606 H HN 0.184 nan 8.280 nan 0.000 0.528 607 V N 0.462 120.521 119.914 0.241 0.000 2.343 607 V HA -0.226 3.928 4.120 0.057 0.000 0.247 607 V C 2.274 178.500 176.094 0.220 0.000 1.051 607 V CA 2.113 64.552 62.300 0.233 0.000 1.036 607 V CB -0.334 31.605 31.823 0.192 0.000 0.654 607 V HN 0.524 nan 8.190 nan 0.000 0.451 608 E N 0.266 120.564 120.200 0.164 0.000 2.038 608 E HA -0.337 4.047 4.350 0.057 0.000 0.195 608 E C 2.333 179.007 176.600 0.122 0.000 1.000 608 E CA 1.987 58.472 56.400 0.142 0.000 0.803 608 E CB -0.103 29.657 29.700 0.100 0.000 0.750 608 E HN 0.842 nan 8.360 nan 0.000 0.448 609 Q N 0.054 119.892 119.800 0.062 0.000 2.084 609 Q HA -0.137 4.237 4.340 0.057 0.000 0.202 609 Q C 2.145 178.208 176.000 0.105 0.000 0.978 609 Q CA 1.939 57.761 55.803 0.030 0.000 0.844 609 Q CB -0.343 28.338 28.738 -0.095 0.000 0.898 609 Q HN 0.150 nan 8.270 nan 0.000 0.426 610 V N 0.754 120.753 119.914 0.142 0.000 2.332 610 V HA -0.245 3.909 4.120 0.057 0.000 0.248 610 V C 2.311 178.573 176.094 0.280 0.000 1.055 610 V CA 1.506 63.945 62.300 0.231 0.000 1.038 610 V CB -0.546 31.429 31.823 0.254 0.000 0.651 610 V HN 0.323 nan 8.190 nan 0.000 0.450 611 L N -0.870 120.520 121.223 0.279 0.000 2.072 611 L HA -0.029 4.345 4.340 0.057 0.000 0.205 611 L C 2.178 179.178 176.870 0.216 0.000 1.079 611 L CA 1.617 56.638 54.840 0.302 0.000 0.752 611 L CB -0.555 41.720 42.059 0.360 0.000 0.906 611 L HN 0.201 nan 8.230 nan 0.000 0.436 612 L N -1.362 119.971 121.223 0.184 0.000 2.042 612 L HA -0.294 4.080 4.340 0.057 0.000 0.210 612 L C 2.588 179.546 176.870 0.148 0.000 1.076 612 L CA 1.588 56.512 54.840 0.140 0.000 0.749 612 L CB -0.734 41.395 42.059 0.116 0.000 0.893 612 L HN 0.415 nan 8.230 nan 0.000 0.432 613 H N -0.557 118.562 119.070 0.081 0.000 2.395 613 H HA -0.116 4.474 4.556 0.057 0.000 0.299 613 H C 2.321 177.696 175.328 0.078 0.000 1.070 613 H CA 1.256 57.341 56.048 0.062 0.000 1.356 613 H CB 0.180 29.979 29.762 0.062 0.000 1.401 613 H HN 0.169 nan 8.280 nan 0.000 0.524 614 Q N 0.437 120.266 119.800 0.049 0.000 2.084 614 Q HA -0.197 4.177 4.340 0.057 0.000 0.202 614 Q C 2.369 178.371 176.000 0.003 0.000 0.978 614 Q CA 1.911 57.779 55.803 0.109 0.000 0.844 614 Q CB -0.353 28.641 28.738 0.427 0.000 0.898 614 Q HN 0.871 nan 8.270 nan 0.000 0.426 615 Q N -0.494 119.292 119.800 -0.023 0.000 2.172 615 Q HA 0.005 4.379 4.340 0.057 0.000 0.200 615 Q C 1.916 177.848 176.000 -0.115 0.000 0.964 615 Q CA 1.277 57.026 55.803 -0.091 0.000 0.855 615 Q CB -0.300 28.444 28.738 0.010 0.000 0.918 615 Q HN 0.205 nan 8.270 nan 0.000 0.444 616 A N 1.578 124.332 122.820 -0.110 0.000 1.940 616 A HA -0.129 4.226 4.320 0.057 0.000 0.219 616 A C 2.107 179.545 177.584 -0.243 0.000 1.176 616 A CA 1.466 53.427 52.037 -0.127 0.000 0.631 616 A CB -0.563 18.399 19.000 -0.064 0.000 0.814 616 A HN 0.440 nan 8.150 nan 0.000 0.446 617 L N -3.153 117.812 121.223 -0.431 0.000 2.168 617 L HA 0.078 4.452 4.340 0.057 0.000 0.203 617 L C 1.526 177.930 176.870 -0.775 0.000 1.078 617 L CA 0.853 55.256 54.840 -0.728 0.000 0.780 617 L CB -0.176 41.144 42.059 -1.233 0.000 0.939 617 L HN 0.414 nan 8.230 nan 0.000 0.451 618 F N -0.681 119.159 119.950 -0.184 0.000 2.746 618 F HA 0.357 4.918 4.527 0.057 0.000 0.320 618 F C 1.569 177.096 175.800 -0.456 0.000 1.097 618 F CA -0.603 57.236 58.000 -0.268 0.000 1.195 618 F CB -0.580 38.283 39.000 -0.228 0.000 1.056 618 F HN -0.131 nan 8.300 nan 0.000 0.562 619 G N 0.572 109.215 108.800 -0.261 0.000 2.529 619 G HA2 0.016 4.010 3.960 0.057 0.000 0.277 619 G HA3 0.016 4.010 3.960 0.057 0.000 0.277 619 G C 1.158 176.016 174.900 -0.070 0.000 1.383 619 G CA -0.118 44.847 45.100 -0.225 0.000 1.050 619 G HN 0.193 nan 8.290 nan 0.000 0.526 620 K N -0.604 119.842 120.400 0.077 0.000 2.001 620 K HA -0.126 4.228 4.320 0.057 0.000 0.214 620 K C 1.548 178.142 176.600 -0.011 0.000 1.050 620 K CA 1.991 58.304 56.287 0.042 0.000 0.934 620 K CB -0.222 32.309 32.500 0.052 0.000 0.718 620 K HN 0.482 nan 8.250 nan 0.000 0.443 621 N N 0.025 118.715 118.700 -0.016 0.000 2.320 621 N HA 0.159 4.933 4.740 0.057 0.000 0.237 621 N C -0.476 175.005 175.510 -0.048 0.000 1.129 621 N CA -0.182 52.851 53.050 -0.029 0.000 0.854 621 N CB 1.301 39.775 38.487 -0.021 0.000 1.083 621 N HN 0.239 nan 8.380 nan 0.000 0.504 622 G N 0.404 109.161 108.800 -0.071 0.000 2.544 622 G HA2 -0.022 3.972 3.960 0.057 0.000 0.242 622 G HA3 -0.022 3.972 3.960 0.057 0.000 0.242 622 G C 0.921 175.753 174.900 -0.114 0.000 1.247 622 G CA -0.299 44.733 45.100 -0.114 0.000 0.840 622 G HN 0.004 nan 8.290 nan 0.000 0.578 623 K N 0.499 120.813 120.400 -0.144 0.000 2.107 623 K HA -0.161 4.193 4.320 0.057 0.000 0.211 623 K C 1.838 178.377 176.600 -0.102 0.000 1.049 623 K CA 2.048 58.263 56.287 -0.121 0.000 0.927 623 K CB -0.209 32.200 32.500 -0.152 0.000 0.714 623 K HN 0.641 nan 8.250 nan 0.000 0.452 624 N N -1.747 116.869 118.700 -0.140 0.000 2.187 624 N HA 0.093 4.867 4.740 0.057 0.000 0.212 624 N C -0.935 174.614 175.510 0.065 0.000 1.152 624 N CA -0.289 52.746 53.050 -0.024 0.000 0.872 624 N CB 0.790 39.273 38.487 -0.007 0.000 1.025 624 N HN 0.042 nan 8.380 nan 0.000 0.514 625 c N 1.601 120.201 118.600 -0.000 0.000 2.379 625 c HA 0.517 5.121 4.570 0.057 0.000 0.323 625 c C -2.070 172.002 174.090 -0.030 0.000 1.262 625 c CA -1.887 54.432 56.329 -0.017 0.000 1.581 625 c CB 0.932 43.399 42.510 -0.072 0.000 2.221 625 c HN 0.229 nan 8.230 nan 0.000 0.497 626 P HA 0.221 nan 4.420 nan 0.000 0.254 626 P C 0.403 177.705 177.300 0.004 0.000 1.620 626 P CA 0.357 63.442 63.100 -0.025 0.000 1.050 626 P CB 0.153 31.836 31.700 -0.028 0.000 1.539 627 D N 0.564 120.979 120.400 0.024 0.000 2.110 627 D HA -0.061 4.613 4.640 0.057 0.000 0.202 627 D C 1.461 177.804 176.300 0.071 0.000 0.975 627 D CA 1.192 55.215 54.000 0.039 0.000 0.839 627 D CB 0.340 41.159 40.800 0.031 0.000 0.996 627 D HN 0.142 nan 8.370 nan 0.000 0.464 628 K N -0.786 119.688 120.400 0.123 0.000 2.325 628 K HA 0.195 4.549 4.320 0.057 0.000 0.203 628 K C 0.202 176.959 176.600 0.262 0.000 1.128 628 K CA -0.024 56.367 56.287 0.175 0.000 0.931 628 K CB 0.885 33.508 32.500 0.205 0.000 1.125 628 K HN 0.099 nan 8.250 nan 0.000 0.487 629 F N 0.214 120.228 119.950 0.105 0.000 2.635 629 F HA 0.314 4.875 4.527 0.058 0.000 0.314 629 F C -1.733 174.074 175.800 0.011 0.000 1.119 629 F CA -1.194 56.809 58.000 0.006 0.000 1.000 629 F CB 1.310 40.208 39.000 -0.169 0.000 1.278 629 F HN -0.116 nan 8.300 nan 0.000 0.446 630 c N 7.097 125.087 118.600 -1.017 0.000 2.322 630 c HA 0.387 4.991 4.570 0.057 0.000 0.324 630 c C 1.600 174.882 174.090 -1.346 0.000 1.249 630 c CA -0.714 55.111 56.329 -0.840 0.000 1.453 630 c CB 0.603 42.848 42.510 -0.441 0.000 2.145 630 c HN 1.039 nan 8.230 nan 0.000 0.466 631 L N 1.449 121.962 121.223 -1.182 0.000 2.042 631 L HA -0.089 4.286 4.340 0.057 0.000 0.210 631 L C 1.133 177.545 176.870 -0.765 0.000 1.076 631 L CA 1.939 56.075 54.840 -1.174 0.000 0.749 631 L CB -0.115 40.993 42.059 -1.586 0.000 0.893 631 L HN 0.685 nan 8.230 nan 0.000 0.432 632 F N -0.522 119.207 119.950 -0.369 0.000 2.713 632 F HA 0.241 4.803 4.527 0.059 0.000 0.294 632 F C 0.447 176.156 175.800 -0.151 0.000 1.152 632 F CA -0.301 57.573 58.000 -0.209 0.000 1.385 632 F CB -0.333 38.542 39.000 -0.207 0.000 0.981 632 F HN -0.211 nan 8.300 nan 0.000 0.514 633 K N 0.322 120.666 120.400 -0.094 0.000 2.371 633 K HA 0.598 4.952 4.320 0.057 0.000 0.251 633 K C 0.324 176.894 176.600 -0.049 0.000 0.934 633 K CA -0.191 56.057 56.287 -0.066 0.000 0.798 633 K CB 1.997 34.430 32.500 -0.111 0.000 1.204 633 K HN 0.006 nan 8.250 nan 0.000 0.427 634 S N -0.187 115.520 115.700 0.012 0.000 2.690 634 S HA 0.078 4.582 4.470 0.057 0.000 0.227 634 S C -0.802 173.834 174.600 0.060 0.000 0.750 634 S CA -0.675 57.550 58.200 0.042 0.000 1.015 634 S CB -0.448 62.798 63.200 0.078 0.000 1.556 634 S HN 0.648 nan 8.310 nan 0.000 0.487 635 E N 2.536 122.761 120.200 0.042 0.000 2.273 635 E HA -0.202 4.182 4.350 0.057 0.000 0.177 635 E C 0.453 177.100 176.600 0.078 0.000 1.511 635 E CA 0.732 57.160 56.400 0.048 0.000 0.675 635 E CB -2.271 27.458 29.700 0.048 0.000 1.094 635 E HN 1.398 nan 8.360 nan 0.000 0.348 636 T N -3.025 111.575 114.554 0.076 0.000 4.093 636 T HA -0.362 4.022 4.350 0.057 0.000 0.334 636 T C 0.644 175.442 174.700 0.163 0.000 0.773 636 T CA 1.999 64.164 62.100 0.109 0.000 1.900 636 T CB -0.960 67.976 68.868 0.113 0.000 1.911 636 T HN 0.556 nan 8.240 nan 0.000 0.844 637 K N 0.690 121.180 120.400 0.151 0.000 2.361 637 K HA 0.180 4.534 4.320 0.057 0.000 0.194 637 K C 0.622 177.333 176.600 0.185 0.000 1.032 637 K CA 0.127 56.519 56.287 0.175 0.000 1.048 637 K CB 0.236 32.827 32.500 0.153 0.000 0.842 637 K HN 0.457 nan 8.250 nan 0.000 0.526 638 N N 1.581 120.382 118.700 0.168 0.000 2.714 638 N HA -0.194 4.580 4.740 0.057 0.000 0.253 638 N C -1.123 174.507 175.510 0.200 0.000 1.024 638 N CA 0.827 53.989 53.050 0.187 0.000 0.726 638 N CB -1.451 37.167 38.487 0.218 0.000 0.908 638 N HN 0.217 nan 8.380 nan 0.000 0.542 639 L N 0.719 122.047 121.223 0.175 0.000 2.290 639 L HA 0.290 4.664 4.340 0.057 0.000 0.284 639 L C 1.952 178.908 176.870 0.143 0.000 1.078 639 L CA -0.569 54.367 54.840 0.160 0.000 0.815 639 L CB 0.622 42.766 42.059 0.141 0.000 1.162 639 L HN 0.267 nan 8.230 nan 0.000 0.435 640 L N 1.322 122.603 121.223 0.097 0.000 3.888 640 L HA -0.348 4.027 4.340 0.057 0.000 0.362 640 L C -0.266 176.361 176.870 -0.406 0.000 0.963 640 L CA 1.596 56.382 54.840 -0.090 0.000 2.926 640 L CB -1.200 40.769 42.059 -0.149 0.000 0.851 640 L HN 0.410 nan 8.230 nan 0.000 0.728 641 F N -0.555 119.540 119.950 0.242 0.000 2.603 641 F HA 0.476 5.036 4.527 0.056 0.000 0.317 641 F C 0.604 176.507 175.800 0.172 0.000 1.066 641 F CA -1.033 57.112 58.000 0.242 0.000 0.941 641 F CB 0.738 39.920 39.000 0.304 0.000 1.291 641 F HN -0.151 nan 8.300 nan 0.000 0.472 642 N N 1.174 120.043 118.700 0.280 0.000 2.492 642 N HA -0.005 4.769 4.740 0.057 0.000 0.262 642 N C 0.301 175.864 175.510 0.087 0.000 1.202 642 N CA 0.295 53.415 53.050 0.116 0.000 0.926 642 N CB 0.813 39.269 38.487 -0.052 0.000 1.078 642 N HN 0.624 nan 8.380 nan 0.000 0.454 643 D N 0.507 120.946 120.400 0.065 0.000 2.265 643 D HA -0.146 4.528 4.640 0.057 0.000 0.208 643 D C 1.189 177.478 176.300 -0.017 0.000 0.977 643 D CA 1.049 55.077 54.000 0.047 0.000 0.871 643 D CB -0.023 40.799 40.800 0.036 0.000 0.925 643 D HN 0.598 nan 8.370 nan 0.000 0.485 644 N N -0.376 118.278 118.700 -0.078 0.000 2.398 644 N HA -0.058 4.717 4.740 0.057 0.000 0.188 644 N C -0.315 175.092 175.510 -0.171 0.000 1.122 644 N CA 0.133 53.113 53.050 -0.116 0.000 0.866 644 N CB -0.576 37.828 38.487 -0.139 0.000 0.970 644 N HN -0.184 nan 8.380 nan 0.000 0.462 645 T N 1.040 115.445 114.554 -0.248 0.000 2.829 645 T HA -0.026 4.359 4.350 0.057 0.000 0.293 645 T C 0.949 175.364 174.700 -0.476 0.000 0.970 645 T CA -0.017 61.805 62.100 -0.463 0.000 1.168 645 T CB 1.479 69.826 68.868 -0.869 0.000 0.911 645 T HN 0.251 nan 8.240 nan 0.000 0.535 646 E N 0.868 120.870 120.200 -0.329 0.000 2.060 646 E HA 0.017 4.401 4.350 0.057 0.000 0.189 646 E C 0.888 177.355 176.600 -0.221 0.000 0.974 646 E CA 0.687 56.968 56.400 -0.198 0.000 0.808 646 E CB 0.312 29.940 29.700 -0.120 0.000 0.768 646 E HN 0.883 nan 8.360 nan 0.000 0.453 647 c N -2.167 116.249 118.600 -0.307 0.000 3.295 647 c HA 0.563 5.168 4.570 0.057 0.000 0.341 647 c C -1.096 172.863 174.090 -0.218 0.000 1.418 647 c CA -1.380 54.834 56.329 -0.192 0.000 1.240 647 c CB 0.150 42.641 42.510 -0.031 0.000 1.562 647 c HN 0.091 nan 8.230 nan 0.000 0.457 648 L N 2.313 123.504 121.223 -0.054 0.000 2.264 648 L HA 0.663 5.037 4.340 0.057 0.000 0.289 648 L C 0.669 177.566 176.870 0.045 0.000 1.044 648 L CA -0.074 54.777 54.840 0.018 0.000 0.807 648 L CB 1.158 43.284 42.059 0.112 0.000 1.192 648 L HN 1.009 nan 8.230 nan 0.000 0.425 649 A N 4.107 126.956 122.820 0.048 0.000 2.324 649 A HA 0.562 4.916 4.320 0.057 0.000 0.330 649 A C -0.356 177.267 177.584 0.066 0.000 1.165 649 A CA -0.789 51.276 52.037 0.046 0.000 0.813 649 A CB 0.750 19.768 19.000 0.029 0.000 1.197 649 A HN 0.705 nan 8.150 nan 0.000 0.484 650 K N 1.094 121.527 120.400 0.055 0.000 2.436 650 K HA 0.285 4.639 4.320 0.057 0.000 0.275 650 K C -0.929 175.709 176.600 0.064 0.000 0.999 650 K CA 0.304 56.626 56.287 0.059 0.000 0.980 650 K CB 0.374 32.902 32.500 0.047 0.000 0.919 650 K HN 0.544 nan 8.250 nan 0.000 0.484 651 L N 2.143 123.411 121.223 0.075 0.000 2.265 651 L HA 0.238 4.613 4.340 0.057 0.000 0.288 651 L C 0.872 177.792 176.870 0.083 0.000 1.058 651 L CA -0.624 54.278 54.840 0.104 0.000 0.809 651 L CB 1.189 43.322 42.059 0.124 0.000 1.179 651 L HN 0.717 nan 8.230 nan 0.000 0.429 652 G N 1.244 110.087 108.800 0.073 0.000 2.378 652 G HA2 0.403 4.397 3.960 0.057 0.000 0.255 652 G HA3 0.403 4.397 3.960 0.057 0.000 0.255 652 G C 0.836 175.771 174.900 0.059 0.000 1.270 652 G CA 0.414 45.544 45.100 0.050 0.000 0.876 652 G HN 1.009 nan 8.290 nan 0.000 0.521 653 G N 1.907 110.735 108.800 0.047 0.000 2.204 653 G HA2 -0.264 3.730 3.960 0.057 0.000 0.244 653 G HA3 -0.264 3.730 3.960 0.057 0.000 0.244 653 G C 0.578 175.510 174.900 0.054 0.000 1.062 653 G CA 0.053 45.180 45.100 0.045 0.000 0.798 653 G HN 1.123 nan 8.290 nan 0.000 0.496 654 R N -0.793 119.740 120.500 0.055 0.000 2.181 654 R HA -0.175 4.199 4.340 0.057 0.000 0.216 654 R C -1.824 174.516 176.300 0.067 0.000 0.717 654 R CA 0.964 57.099 56.100 0.058 0.000 0.506 654 R CB -0.948 29.380 30.300 0.047 0.000 1.447 654 R HN 0.529 nan 8.270 nan 0.000 0.546 655 P HA 0.054 nan 4.420 nan 0.000 0.278 655 P C 0.327 177.693 177.300 0.109 0.000 1.238 655 P CA -0.373 62.791 63.100 0.106 0.000 0.794 655 P CB 1.000 32.801 31.700 0.167 0.000 0.955 656 T N -0.437 114.167 114.554 0.083 0.000 2.698 656 T HA 0.042 4.426 4.350 0.057 0.000 0.295 656 T C 1.301 176.086 174.700 0.141 0.000 1.007 656 T CA -0.031 62.123 62.100 0.090 0.000 0.980 656 T CB -0.201 68.674 68.868 0.013 0.000 1.036 656 T HN 0.530 nan 8.240 nan 0.000 0.526 657 Y N -0.661 119.703 120.300 0.107 0.000 2.373 657 Y HA 0.182 4.765 4.550 0.056 0.000 0.293 657 Y C 2.193 178.203 175.900 0.183 0.000 1.129 657 Y CA 1.073 59.265 58.100 0.153 0.000 1.226 657 Y CB -0.612 37.904 38.460 0.094 0.000 1.000 657 Y HN 0.721 nan 8.280 nan 0.000 0.549 658 E N 0.575 120.384 120.200 -0.652 0.000 2.158 658 E HA -0.122 4.263 4.350 0.057 0.000 0.191 658 E C 1.908 178.439 176.600 -0.114 0.000 0.982 658 E CA 1.137 57.268 56.400 -0.448 0.000 0.823 658 E CB 0.019 29.407 29.700 -0.520 0.000 0.766 658 E HN 0.683 nan 8.360 nan 0.000 0.468 659 E N -0.289 119.878 120.200 -0.054 0.000 2.152 659 E HA -0.177 4.207 4.350 0.057 0.000 0.192 659 E C 1.654 178.294 176.600 0.068 0.000 0.983 659 E CA 0.630 57.038 56.400 0.013 0.000 0.818 659 E CB -0.056 29.662 29.700 0.030 0.000 0.758 659 E HN 0.277 nan 8.360 nan 0.000 0.467 660 Y N 1.360 121.688 120.300 0.046 0.000 2.200 660 Y HA -0.142 4.443 4.550 0.058 0.000 0.290 660 Y C 1.851 177.821 175.900 0.117 0.000 1.137 660 Y CA 1.325 59.479 58.100 0.090 0.000 1.163 660 Y CB -0.033 38.505 38.460 0.129 0.000 0.988 660 Y HN -0.069 nan 8.280 nan 0.000 0.518 661 L N -0.327 120.972 121.223 0.127 0.000 2.156 661 L HA 0.134 4.508 4.340 0.057 0.000 0.208 661 L C 1.050 177.973 176.870 0.087 0.000 1.095 661 L CA 0.650 55.585 54.840 0.159 0.000 0.770 661 L CB -1.035 41.242 42.059 0.363 0.000 0.914 661 L HN 0.446 nan 8.230 nan 0.000 0.439 662 G N -0.413 108.408 108.800 0.035 0.000 2.785 662 G HA2 -0.225 3.769 3.960 0.057 0.000 0.686 662 G HA3 -0.225 3.769 3.960 0.057 0.000 0.686 662 G C 0.589 175.513 174.900 0.039 0.000 1.155 662 G CA -0.179 44.931 45.100 0.016 0.000 0.760 662 G HN 0.173 nan 8.290 nan 0.000 0.624 663 T N -0.893 113.668 114.554 0.012 0.000 2.759 663 T HA -0.120 4.264 4.350 0.057 0.000 0.269 663 T C 1.743 176.454 174.700 0.020 0.000 1.042 663 T CA 2.013 64.118 62.100 0.008 0.000 1.140 663 T CB -0.132 68.735 68.868 -0.002 0.000 0.864 663 T HN 0.763 nan 8.240 nan 0.000 0.455 664 E N 0.015 120.233 120.200 0.029 0.000 2.012 664 E HA -0.211 4.173 4.350 0.057 0.000 0.197 664 E C 2.062 178.713 176.600 0.084 0.000 1.007 664 E CA 1.441 57.864 56.400 0.039 0.000 0.816 664 E CB -0.298 29.418 29.700 0.027 0.000 0.762 664 E HN 0.591 nan 8.360 nan 0.000 0.451 665 Y N 0.970 121.242 120.300 -0.046 0.000 2.224 665 Y HA -0.166 4.419 4.550 0.059 0.000 0.289 665 Y C 2.117 177.990 175.900 -0.046 0.000 1.146 665 Y CA 0.973 59.042 58.100 -0.051 0.000 1.182 665 Y CB -0.402 38.028 38.460 -0.049 0.000 0.983 665 Y HN -0.097 nan 8.280 nan 0.000 0.524 666 V N -0.043 119.827 119.914 -0.074 0.000 2.407 666 V HA -0.305 3.849 4.120 0.057 0.000 0.248 666 V C 2.485 178.505 176.094 -0.122 0.000 1.055 666 V CA 2.447 64.678 62.300 -0.116 0.000 1.049 666 V CB -1.413 30.437 31.823 0.045 0.000 0.662 666 V HN 0.639 nan 8.190 nan 0.000 0.455 667 T N -1.330 113.187 114.554 -0.062 0.000 2.904 667 T HA -0.026 4.358 4.350 0.057 0.000 0.267 667 T C 1.954 176.603 174.700 -0.084 0.000 1.059 667 T CA 1.189 63.259 62.100 -0.049 0.000 1.137 667 T CB -0.357 68.501 68.868 -0.017 0.000 0.879 667 T HN 0.437 nan 8.240 nan 0.000 0.467 668 A N 1.815 124.579 122.820 -0.093 0.000 1.908 668 A HA 0.074 4.429 4.320 0.057 0.000 0.218 668 A C 2.360 179.834 177.584 -0.183 0.000 1.181 668 A CA 1.495 53.477 52.037 -0.092 0.000 0.627 668 A CB -0.845 18.153 19.000 -0.003 0.000 0.818 668 A HN 0.609 nan 8.150 nan 0.000 0.445 669 I N -0.446 119.907 120.570 -0.362 0.000 2.252 669 I HA -0.214 3.990 4.170 0.057 0.000 0.245 669 I C 2.964 178.878 176.117 -0.338 0.000 1.102 669 I CA 0.907 61.916 61.300 -0.484 0.000 1.385 669 I CB -0.415 36.987 38.000 -0.997 0.000 1.064 669 I HN 0.339 nan 8.210 nan 0.000 0.414 670 A N 1.137 123.811 122.820 -0.244 0.000 1.883 670 A HA -0.228 4.126 4.320 0.057 0.000 0.217 670 A C 2.145 179.709 177.584 -0.035 0.000 1.186 670 A CA 1.923 53.924 52.037 -0.060 0.000 0.624 670 A CB -0.761 18.253 19.000 0.024 0.000 0.822 670 A HN 0.425 nan 8.150 nan 0.000 0.444 671 N N -0.348 118.323 118.700 -0.049 0.000 2.120 671 N HA -0.151 4.623 4.740 0.057 0.000 0.188 671 N C 1.686 177.185 175.510 -0.018 0.000 1.024 671 N CA 1.678 54.713 53.050 -0.025 0.000 0.852 671 N CB -0.408 38.062 38.487 -0.029 0.000 1.003 671 N HN 0.439 nan 8.380 nan 0.000 0.424 672 L N 1.930 123.125 121.223 -0.047 0.000 2.141 672 L HA -0.060 4.314 4.340 0.057 0.000 0.209 672 L C 1.652 178.545 176.870 0.038 0.000 1.094 672 L CA 1.699 56.522 54.840 -0.028 0.000 0.763 672 L CB -0.296 41.703 42.059 -0.099 0.000 0.908 672 L HN -0.043 nan 8.230 nan 0.000 0.437 673 K N -0.515 119.895 120.400 0.017 0.000 2.486 673 K HA -0.067 4.287 4.320 0.057 0.000 0.194 673 K C 1.728 178.374 176.600 0.077 0.000 1.033 673 K CA 0.446 56.770 56.287 0.062 0.000 1.004 673 K CB 0.039 32.568 32.500 0.049 0.000 0.798 673 K HN 0.371 nan 8.250 nan 0.000 0.495 674 K N -0.048 120.389 120.400 0.062 0.000 2.362 674 K HA -0.063 4.291 4.320 0.057 0.000 0.200 674 K C 1.607 178.250 176.600 0.072 0.000 1.046 674 K CA 0.665 56.986 56.287 0.057 0.000 0.952 674 K CB 0.023 32.546 32.500 0.039 0.000 0.753 674 K HN 0.143 nan 8.250 nan 0.000 0.466 675 c N 0.464 119.135 118.600 0.118 0.000 2.539 675 c HA 0.138 4.742 4.570 0.057 0.000 0.268 675 c C 1.210 175.377 174.090 0.128 0.000 1.395 675 c CA -0.122 56.290 56.329 0.139 0.000 1.757 675 c CB -0.469 42.203 42.510 0.271 0.000 1.851 675 c HN 0.226 nan 8.230 nan 0.000 0.545 682 E N 2.495 122.704 120.200 0.015 0.000 2.316 682 E HA 0.788 5.172 4.350 0.057 0.000 0.275 682 E C -0.669 175.926 176.600 -0.009 0.000 1.029 682 E CA 0.246 56.651 56.400 0.007 0.000 0.871 682 E CB 1.377 31.083 29.700 0.009 0.000 1.022 682 E HN 0.771 nan 8.360 nan 0.000 0.418 683 A N 3.070 125.873 122.820 -0.029 0.000 2.557 683 A HA 0.711 5.065 4.320 0.057 0.000 0.292 683 A C -1.491 176.042 177.584 -0.085 0.000 1.139 683 A CA -0.378 51.629 52.037 -0.051 0.000 0.665 683 A CB 1.445 20.416 19.000 -0.048 0.000 1.285 683 A HN 0.942 nan 8.150 nan 0.000 0.433 684 c N -0.151 118.390 118.600 -0.099 0.000 2.947 684 c HA 0.620 5.225 4.570 0.057 0.000 0.401 684 c C 1.324 175.296 174.090 -0.197 0.000 1.019 684 c CA 0.326 56.578 56.329 -0.130 0.000 1.230 684 c CB 0.439 42.909 42.510 -0.067 0.000 1.644 684 c HN 1.973 nan 8.230 nan 0.000 0.523 685 A N 4.003 126.585 122.820 -0.397 0.000 2.076 685 A HA 0.176 4.530 4.320 0.057 0.000 0.220 685 A C 0.488 177.679 177.584 -0.655 0.000 1.160 685 A CA 1.315 52.971 52.037 -0.634 0.000 0.653 685 A CB -0.264 18.153 19.000 -0.971 0.000 0.801 685 A HN 0.801 nan 8.150 nan 0.000 0.455 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.561 4.527 0.056 0.000 0.279 686 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574