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 2e0s_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 0.000 175.852 175.900 -0.080 0.000 1.272 342 Y CA 0.000 58.053 58.100 -0.079 0.000 1.940 342 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 343 T N 2.415 117.172 114.554 0.339 0.000 3.272 343 T HA 0.148 4.531 4.350 0.055 0.000 0.250 343 T C 0.188 175.109 174.700 0.369 0.000 1.082 343 T CA -0.002 62.465 62.100 0.611 0.000 0.968 343 T CB -0.506 68.576 68.868 0.357 0.000 1.015 343 T HN 0.150 nan 8.240 nan 0.000 0.563 344 R N 0.755 121.430 120.500 0.291 0.000 2.294 344 R HA 0.541 4.914 4.340 0.055 0.000 0.319 344 R C -1.302 175.099 176.300 0.168 0.000 0.984 344 R CA -0.420 55.770 56.100 0.149 0.000 0.861 344 R CB 1.004 31.341 30.300 0.062 0.000 1.104 344 R HN 0.051 nan 8.270 nan 0.000 0.451 345 V N 5.540 125.506 119.914 0.086 0.000 2.427 345 V HA 0.263 4.415 4.120 0.055 0.000 0.286 345 V C -0.339 175.782 176.094 0.044 0.000 1.034 345 V CA -0.729 61.626 62.300 0.092 0.000 0.893 345 V CB 1.856 33.744 31.823 0.108 0.000 0.982 345 V HN 0.574 nan 8.190 nan 0.000 0.452 346 V N 4.862 124.802 119.914 0.043 0.000 2.348 346 V HA 0.231 4.384 4.120 0.055 0.000 0.270 346 V C -0.025 176.103 176.094 0.057 0.000 1.037 346 V CA -0.570 61.742 62.300 0.020 0.000 0.872 346 V CB 0.943 32.753 31.823 -0.021 0.000 1.002 346 V HN 0.841 nan 8.190 nan 0.000 0.464 347 W N 4.982 126.218 121.300 -0.106 0.000 2.261 347 W HA 0.311 5.003 4.660 0.054 0.000 0.323 347 W C -0.081 176.417 176.519 -0.035 0.000 1.243 347 W CA -0.454 56.864 57.345 -0.046 0.000 1.210 347 W CB 1.573 31.011 29.460 -0.037 0.000 1.149 347 W HN 0.567 nan 8.180 nan 0.000 0.562 348 c N 6.019 124.405 118.600 -0.357 0.000 2.285 348 c HA 0.694 5.296 4.570 0.055 0.000 0.335 348 c C 0.382 174.452 174.090 -0.033 0.000 1.267 348 c CA -0.336 55.886 56.329 -0.179 0.000 1.762 348 c CB -0.895 41.462 42.510 -0.254 0.000 2.365 348 c HN 0.576 nan 8.230 nan 0.000 0.527 349 A N 5.339 128.203 122.820 0.074 0.000 2.301 349 A HA 0.653 5.006 4.320 0.055 0.000 0.312 349 A C -0.478 177.113 177.584 0.012 0.000 1.182 349 A CA -0.323 51.779 52.037 0.109 0.000 0.826 349 A CB 0.709 19.788 19.000 0.131 0.000 1.134 349 A HN 0.816 nan 8.150 nan 0.000 0.501 350 V N 2.910 122.826 119.914 0.003 0.000 2.334 350 V HA 0.604 4.756 4.120 0.055 0.000 0.267 350 V C 0.923 176.984 176.094 -0.055 0.000 1.040 350 V CA 0.901 63.169 62.300 -0.054 0.000 0.866 350 V CB -0.404 31.372 31.823 -0.078 0.000 1.019 350 V HN 1.922 nan 8.190 nan 0.000 0.468 351 G N 7.363 116.125 108.800 -0.064 0.000 2.756 351 G HA2 -0.105 3.888 3.960 0.055 0.000 0.678 351 G HA3 -0.105 3.888 3.960 0.055 0.000 0.678 351 G C -1.663 173.222 174.900 -0.026 0.000 1.349 351 G CA -0.199 44.862 45.100 -0.065 0.000 0.847 351 G HN 0.509 nan 8.290 nan 0.000 0.548 352 P HA -0.003 nan 4.420 nan 0.000 0.221 352 P C 1.187 178.496 177.300 0.016 0.000 1.150 352 P CA 1.675 64.772 63.100 -0.004 0.000 0.800 352 P CB 0.145 31.839 31.700 -0.010 0.000 0.787 353 E N 0.165 120.378 120.200 0.023 0.000 2.122 353 E HA -0.087 4.296 4.350 0.055 0.000 0.190 353 E C 2.045 178.685 176.600 0.068 0.000 0.977 353 E CA 0.573 57.001 56.400 0.046 0.000 0.820 353 E CB -0.155 29.577 29.700 0.055 0.000 0.770 353 E HN 0.393 nan 8.360 nan 0.000 0.462 354 E N 1.052 121.294 120.200 0.070 0.000 2.106 354 E HA -0.227 4.156 4.350 0.055 0.000 0.192 354 E C 2.157 178.819 176.600 0.103 0.000 0.984 354 E CA 0.748 57.207 56.400 0.100 0.000 0.806 354 E CB -0.021 29.741 29.700 0.103 0.000 0.750 354 E HN 0.247 nan 8.360 nan 0.000 0.458 355 Q N 1.646 121.487 119.800 0.069 0.000 2.050 355 Q HA -0.267 4.106 4.340 0.055 0.000 0.202 355 Q C 2.167 178.199 176.000 0.053 0.000 0.980 355 Q CA 2.056 57.894 55.803 0.057 0.000 0.840 355 Q CB -0.045 28.709 28.738 0.026 0.000 0.898 355 Q HN -0.000 nan 8.270 nan 0.000 0.424 356 K N 0.896 121.324 120.400 0.047 0.000 2.009 356 K HA -0.230 4.122 4.320 0.055 0.000 0.210 356 K C 2.086 178.723 176.600 0.062 0.000 1.049 356 K CA 2.074 58.387 56.287 0.043 0.000 0.929 356 K CB -0.270 32.255 32.500 0.040 0.000 0.714 356 K HN 0.128 nan 8.250 nan 0.000 0.440 357 K N 0.051 120.511 120.400 0.100 0.000 2.063 357 K HA -0.197 4.156 4.320 0.055 0.000 0.208 357 K C 2.263 178.958 176.600 0.158 0.000 1.048 357 K CA 1.696 58.077 56.287 0.155 0.000 0.928 357 K CB -0.539 32.070 32.500 0.182 0.000 0.713 357 K HN 0.413 nan 8.250 nan 0.000 0.442 358 c N 1.444 120.138 118.600 0.158 0.000 2.413 358 c HA -0.109 4.494 4.570 0.055 0.000 0.276 358 c C 2.603 176.713 174.090 0.032 0.000 1.248 358 c CA 1.270 57.700 56.329 0.169 0.000 1.742 358 c CB -0.803 41.816 42.510 0.182 0.000 2.017 358 c HN 0.562 nan 8.230 nan 0.000 0.481 359 Q N -0.441 119.359 119.800 -0.000 0.000 2.135 359 Q HA -0.244 4.129 4.340 0.055 0.000 0.204 359 Q C 2.379 178.306 176.000 -0.121 0.000 0.981 359 Q CA 1.816 57.585 55.803 -0.056 0.000 0.856 359 Q CB -0.203 28.515 28.738 -0.033 0.000 0.902 359 Q HN 0.753 nan 8.270 nan 0.000 0.425 360 Q N -0.676 119.039 119.800 -0.142 0.000 2.046 360 Q HA -0.195 4.178 4.340 0.055 0.000 0.200 360 Q C 1.796 177.411 176.000 -0.642 0.000 0.975 360 Q CA 1.190 56.816 55.803 -0.295 0.000 0.836 360 Q CB -0.266 28.348 28.738 -0.205 0.000 0.896 360 Q HN 0.467 nan 8.270 nan 0.000 0.428 361 W N 1.293 121.980 121.300 -1.022 0.000 2.335 361 W HA -0.214 4.479 4.660 0.056 0.000 0.311 361 W C 2.550 178.704 176.519 -0.608 0.000 1.213 361 W CA 1.672 58.324 57.345 -1.155 0.000 1.274 361 W CB -0.929 28.175 29.460 -0.592 0.000 1.148 361 W HN 0.041 nan 8.180 nan 0.000 0.498 362 S N -0.168 115.325 115.700 -0.345 0.000 2.353 362 S HA -0.342 4.161 4.470 0.055 0.000 0.222 362 S C 2.032 176.497 174.600 -0.224 0.000 1.035 362 S CA 2.093 60.095 58.200 -0.329 0.000 1.025 362 S CB -0.838 62.226 63.200 -0.227 0.000 0.902 362 S HN 0.529 nan 8.310 nan 0.000 0.440 363 Q N -0.172 119.510 119.800 -0.196 0.000 2.062 363 Q HA -0.207 4.166 4.340 0.055 0.000 0.209 363 Q C 2.280 178.206 176.000 -0.122 0.000 0.996 363 Q CA 1.964 57.682 55.803 -0.141 0.000 0.859 363 Q CB -0.226 28.431 28.738 -0.134 0.000 0.920 363 Q HN 0.520 nan 8.270 nan 0.000 0.415 364 Q N -0.271 119.406 119.800 -0.205 0.000 2.224 364 Q HA -0.076 4.297 4.340 0.055 0.000 0.203 364 Q C 1.951 178.015 176.000 0.108 0.000 0.970 364 Q CA 1.445 57.186 55.803 -0.103 0.000 0.865 364 Q CB 0.072 28.598 28.738 -0.353 0.000 0.922 364 Q HN 0.474 nan 8.270 nan 0.000 0.445 365 S N -1.134 114.586 115.700 0.032 0.000 2.631 365 S HA 0.230 4.733 4.470 0.055 0.000 0.217 365 S C 1.220 175.866 174.600 0.077 0.000 0.958 365 S CA 0.392 58.691 58.200 0.165 0.000 0.920 365 S CB 0.007 63.230 63.200 0.038 0.000 0.776 365 S HN 0.405 nan 8.310 nan 0.000 0.517 366 G N 2.102 110.923 108.800 0.036 0.000 2.283 366 G HA2 -0.311 3.682 3.960 0.055 0.000 0.280 366 G HA3 -0.311 3.682 3.960 0.055 0.000 0.280 366 G C 0.350 175.248 174.900 -0.003 0.000 1.029 366 G CA 0.190 45.304 45.100 0.022 0.000 0.840 366 G HN 0.679 nan 8.290 nan 0.000 0.505 367 Q N -2.428 117.344 119.800 -0.047 0.000 2.481 367 Q HA -0.241 4.131 4.340 0.055 0.000 0.258 367 Q C 1.307 177.278 176.000 -0.047 0.000 0.961 367 Q CA 1.312 57.075 55.803 -0.065 0.000 1.121 367 Q CB -1.857 26.855 28.738 -0.042 0.000 1.503 367 Q HN 0.678 nan 8.270 nan 0.000 0.544 368 N N 0.138 118.819 118.700 -0.031 0.000 2.289 368 N HA -0.038 4.735 4.740 0.055 0.000 0.184 368 N C 0.638 176.095 175.510 -0.088 0.000 1.016 368 N CA 0.930 53.974 53.050 -0.009 0.000 0.872 368 N CB 0.328 38.850 38.487 0.059 0.000 0.973 368 N HN 0.156 nan 8.380 nan 0.000 0.433 369 V N 0.811 120.583 119.914 -0.236 0.000 2.495 369 V HA 0.392 4.545 4.120 0.055 0.000 0.298 369 V C 0.305 176.209 176.094 -0.316 0.000 1.031 369 V CA -0.699 61.367 62.300 -0.391 0.000 0.871 369 V CB 1.698 32.927 31.823 -0.989 0.000 0.988 369 V HN 0.194 nan 8.190 nan 0.000 0.432 370 T N 0.672 115.112 114.554 -0.190 0.000 2.883 370 T HA 0.686 5.069 4.350 0.055 0.000 0.284 370 T C -0.541 174.114 174.700 -0.076 0.000 1.041 370 T CA -0.708 61.312 62.100 -0.132 0.000 1.007 370 T CB 1.841 70.660 68.868 -0.081 0.000 1.220 370 T HN 0.605 nan 8.240 nan 0.000 0.552 371 c N 1.171 119.747 118.600 -0.039 0.000 2.441 371 c HA 0.931 5.533 4.570 0.055 0.000 0.318 371 c C 0.451 174.541 174.090 0.000 0.000 1.222 371 c CA -0.709 55.630 56.329 0.017 0.000 1.474 371 c CB 0.393 42.914 42.510 0.018 0.000 2.125 371 c HN 1.210 nan 8.230 nan 0.000 0.479 372 A N 2.483 125.305 122.820 0.003 0.000 2.337 372 A HA 0.948 5.301 4.320 0.055 0.000 0.331 372 A C -0.291 177.281 177.584 -0.020 0.000 1.137 372 A CA -0.250 51.771 52.037 -0.027 0.000 0.807 372 A CB 0.958 19.925 19.000 -0.054 0.000 1.250 372 A HN 0.800 nan 8.150 nan 0.000 0.468 373 T N 0.486 115.020 114.554 -0.033 0.000 2.876 373 T HA 0.766 5.148 4.350 0.055 0.000 0.289 373 T C -0.311 174.354 174.700 -0.058 0.000 1.014 373 T CA 0.136 62.216 62.100 -0.033 0.000 0.986 373 T CB 1.736 70.592 68.868 -0.019 0.000 1.021 373 T HN 1.465 nan 8.240 nan 0.000 0.458 374 A N 0.852 123.630 122.820 -0.070 0.000 2.566 374 A HA 0.763 5.115 4.320 0.055 0.000 0.292 374 A C 0.793 178.324 177.584 -0.089 0.000 1.112 374 A CA -0.670 51.314 52.037 -0.088 0.000 0.707 374 A CB 1.289 20.218 19.000 -0.118 0.000 1.302 374 A HN 0.644 nan 8.150 nan 0.000 0.409 375 S N -0.401 115.244 115.700 -0.092 0.000 2.501 375 S HA 0.141 4.643 4.470 0.055 0.000 0.220 375 S C 0.861 175.390 174.600 -0.118 0.000 0.997 375 S CA 1.230 59.373 58.200 -0.094 0.000 0.919 375 S CB -0.146 63.008 63.200 -0.078 0.000 0.778 375 S HN 1.258 nan 8.310 nan 0.000 0.523 376 T N -2.676 111.804 114.554 -0.124 0.000 2.883 376 T HA 0.374 4.756 4.350 0.055 0.000 0.296 376 T C 0.787 175.376 174.700 -0.185 0.000 1.117 376 T CA -0.536 61.479 62.100 -0.141 0.000 1.006 376 T CB 1.339 70.148 68.868 -0.098 0.000 1.191 376 T HN -0.201 nan 8.240 nan 0.000 0.508 377 T N 0.987 115.387 114.554 -0.256 0.000 2.777 377 T HA -0.072 4.311 4.350 0.055 0.000 0.266 377 T C 1.379 175.876 174.700 -0.338 0.000 1.040 377 T CA 1.586 63.442 62.100 -0.407 0.000 1.141 377 T CB -0.556 67.769 68.868 -0.905 0.000 0.868 377 T HN 0.687 nan 8.240 nan 0.000 0.444 378 D N 1.295 121.559 120.400 -0.226 0.000 2.123 378 D HA -0.102 4.571 4.640 0.055 0.000 0.196 378 D C 1.913 178.052 176.300 -0.268 0.000 0.992 378 D CA 1.068 55.019 54.000 -0.083 0.000 0.833 378 D CB -0.409 40.477 40.800 0.142 0.000 0.954 378 D HN 0.296 nan 8.370 nan 0.000 0.455 379 D N -0.306 119.964 120.400 -0.218 0.000 2.144 379 D HA -0.099 4.574 4.640 0.055 0.000 0.199 379 D C 2.170 178.316 176.300 -0.257 0.000 0.984 379 D CA 0.453 54.308 54.000 -0.242 0.000 0.834 379 D CB -0.500 40.203 40.800 -0.162 0.000 0.955 379 D HN 0.196 nan 8.370 nan 0.000 0.465 380 c N 0.245 118.706 118.600 -0.233 0.000 2.413 380 c HA -0.083 4.520 4.570 0.055 0.000 0.276 380 c C 2.786 176.725 174.090 -0.252 0.000 1.248 380 c CA 0.119 56.312 56.329 -0.227 0.000 1.742 380 c CB -0.949 41.430 42.510 -0.218 0.000 2.017 380 c HN 0.348 nan 8.230 nan 0.000 0.481 381 I N 0.070 120.474 120.570 -0.276 0.000 2.286 381 I HA -0.174 4.029 4.170 0.055 0.000 0.248 381 I C 2.351 178.270 176.117 -0.330 0.000 1.115 381 I CA 1.310 62.457 61.300 -0.255 0.000 1.392 381 I CB -0.372 37.534 38.000 -0.157 0.000 1.065 381 I HN 0.145 nan 8.210 nan 0.000 0.418 382 V N 0.921 120.534 119.914 -0.501 0.000 2.427 382 V HA -0.255 3.898 4.120 0.055 0.000 0.248 382 V C 2.351 178.284 176.094 -0.269 0.000 1.051 382 V CA 1.557 63.574 62.300 -0.472 0.000 1.048 382 V CB -0.443 31.025 31.823 -0.591 0.000 0.666 382 V HN 0.374 nan 8.190 nan 0.000 0.456 383 L N -0.482 120.602 121.223 -0.232 0.000 2.083 383 L HA -0.156 4.217 4.340 0.055 0.000 0.209 383 L C 2.461 179.240 176.870 -0.152 0.000 1.083 383 L CA 1.160 55.898 54.840 -0.170 0.000 0.752 383 L CB -0.678 41.287 42.059 -0.157 0.000 0.899 383 L HN 0.221 nan 8.230 nan 0.000 0.433 384 V N 0.050 119.863 119.914 -0.168 0.000 2.358 384 V HA -0.269 3.884 4.120 0.055 0.000 0.246 384 V C 2.403 178.430 176.094 -0.111 0.000 1.047 384 V CA 1.505 63.720 62.300 -0.141 0.000 1.035 384 V CB -0.362 31.369 31.823 -0.153 0.000 0.658 384 V HN 0.337 nan 8.190 nan 0.000 0.452 385 L N -0.409 120.742 121.223 -0.119 0.000 2.083 385 L HA -0.184 4.189 4.340 0.055 0.000 0.209 385 L C 2.515 179.340 176.870 -0.074 0.000 1.083 385 L CA 1.629 56.418 54.840 -0.085 0.000 0.752 385 L CB -0.555 41.455 42.059 -0.082 0.000 0.899 385 L HN 0.278 nan 8.230 nan 0.000 0.433 386 K N -0.228 120.117 120.400 -0.090 0.000 2.365 386 K HA 0.012 4.365 4.320 0.055 0.000 0.199 386 K C 1.288 177.849 176.600 -0.066 0.000 1.045 386 K CA 0.722 56.964 56.287 -0.075 0.000 0.962 386 K CB -0.001 32.448 32.500 -0.085 0.000 0.759 386 K HN 0.462 nan 8.250 nan 0.000 0.469 387 G N 1.708 110.465 108.800 -0.071 0.000 2.141 387 G HA2 -0.275 3.718 3.960 0.055 0.000 0.242 387 G HA3 -0.275 3.718 3.960 0.055 0.000 0.242 387 G C 0.439 175.298 174.900 -0.069 0.000 0.982 387 G CA 0.428 45.490 45.100 -0.063 0.000 0.662 387 G HN 0.440 nan 8.290 nan 0.000 0.527 388 E N -0.280 119.872 120.200 -0.079 0.000 2.385 388 E HA 0.474 4.857 4.350 0.055 0.000 0.194 388 E C 1.305 177.855 176.600 -0.082 0.000 1.013 388 E CA 0.751 57.105 56.400 -0.078 0.000 0.866 388 E CB 0.379 30.030 29.700 -0.081 0.000 0.832 388 E HN 0.835 nan 8.360 nan 0.000 0.500 389 A N 0.235 122.998 122.820 -0.096 0.000 2.527 389 A HA 0.357 4.710 4.320 0.055 0.000 0.293 389 A C -0.501 177.020 177.584 -0.104 0.000 1.117 389 A CA -0.704 51.271 52.037 -0.104 0.000 0.723 389 A CB 1.400 20.315 19.000 -0.142 0.000 1.313 389 A HN -0.121 nan 8.150 nan 0.000 0.411 390 D N -0.343 119.995 120.400 -0.103 0.000 2.379 390 D HA 0.425 5.097 4.640 0.055 0.000 0.218 390 D C 0.490 176.699 176.300 -0.152 0.000 1.006 390 D CA 1.625 55.579 54.000 -0.078 0.000 0.893 390 D CB 0.910 41.716 40.800 0.009 0.000 1.019 390 D HN 0.841 nan 8.370 nan 0.000 0.503 391 A N 0.464 123.091 122.820 -0.321 0.000 2.605 391 A HA 0.651 5.004 4.320 0.055 0.000 0.294 391 A C -1.584 175.339 177.584 -1.102 0.000 1.062 391 A CA -0.749 50.967 52.037 -0.535 0.000 0.682 391 A CB 1.154 19.920 19.000 -0.389 0.000 1.278 391 A HN 0.134 nan 8.150 nan 0.000 0.410 392 L N -0.967 119.715 121.223 -0.901 0.000 2.720 392 L HA 0.802 5.175 4.340 0.055 0.000 0.261 392 L C -1.110 175.610 176.870 -0.250 0.000 1.046 392 L CA -0.976 53.326 54.840 -0.897 0.000 0.886 392 L CB 1.922 43.658 42.059 -0.537 0.000 1.493 392 L HN 0.610 nan 8.230 nan 0.000 0.407 393 N N 1.004 119.738 118.700 0.057 0.000 2.426 393 N HA 0.693 5.466 4.740 0.055 0.000 0.275 393 N C -1.537 174.058 175.510 0.142 0.000 1.019 393 N CA -0.224 52.953 53.050 0.213 0.000 0.941 393 N CB 1.043 39.684 38.487 0.258 0.000 1.123 393 N HN 0.698 nan 8.380 nan 0.000 0.486 394 L N 1.538 122.849 121.223 0.146 0.000 2.354 394 L HA 0.404 4.777 4.340 0.055 0.000 0.269 394 L C -0.012 176.850 176.870 -0.014 0.000 1.005 394 L CA -1.237 53.675 54.840 0.120 0.000 0.819 394 L CB 1.838 43.985 42.059 0.146 0.000 1.311 394 L HN 0.571 nan 8.230 nan 0.000 0.423 395 D N 0.911 121.179 120.400 -0.220 0.000 2.400 395 D HA 0.100 4.773 4.640 0.055 0.000 0.238 395 D C 1.331 177.639 176.300 0.014 0.000 1.157 395 D CA 0.693 54.365 54.000 -0.546 0.000 0.889 395 D CB 1.666 42.225 40.800 -0.402 0.000 1.199 395 D HN 0.614 nan 8.370 nan 0.000 0.436 396 G N 2.231 111.141 108.800 0.184 0.000 2.556 396 G HA2 -0.310 3.683 3.960 0.055 0.000 0.220 396 G HA3 -0.310 3.683 3.960 0.055 0.000 0.220 396 G C 1.427 176.547 174.900 0.367 0.000 1.156 396 G CA 0.932 46.251 45.100 0.365 0.000 0.766 396 G HN 0.653 nan 8.290 nan 0.000 0.583 397 G N -0.383 108.545 108.800 0.213 0.000 2.442 397 G HA2 -0.174 3.819 3.960 0.055 0.000 0.219 397 G HA3 -0.174 3.819 3.960 0.055 0.000 0.219 397 G C 1.603 176.558 174.900 0.091 0.000 1.141 397 G CA 1.091 46.240 45.100 0.082 0.000 0.763 397 G HN 0.474 nan 8.290 nan 0.000 0.554 398 Y N 0.263 120.654 120.300 0.152 0.000 2.395 398 Y HA 0.232 4.816 4.550 0.057 0.000 0.293 398 Y C 2.626 178.595 175.900 0.116 0.000 1.123 398 Y CA -0.386 57.783 58.100 0.115 0.000 1.227 398 Y CB -0.300 38.198 38.460 0.063 0.000 1.012 398 Y HN 0.133 nan 8.280 nan 0.000 0.552 399 I N -1.189 119.557 120.570 0.294 0.000 2.361 399 I HA -0.355 3.848 4.170 0.055 0.000 0.251 399 I C 2.236 178.469 176.117 0.193 0.000 1.133 399 I CA 1.515 62.955 61.300 0.234 0.000 1.413 399 I CB -0.409 37.775 38.000 0.308 0.000 1.073 399 I HN 0.193 nan 8.210 nan 0.000 0.424 400 Y N 1.717 122.099 120.300 0.136 0.000 2.145 400 Y HA -0.297 4.287 4.550 0.057 0.000 0.286 400 Y C 2.720 178.575 175.900 -0.076 0.000 1.145 400 Y CA 2.292 60.434 58.100 0.070 0.000 1.148 400 Y CB -0.501 37.994 38.460 0.057 0.000 0.981 400 Y HN 0.049 nan 8.280 nan 0.000 0.507 401 T N 0.678 115.313 114.554 0.135 0.000 2.665 401 T HA -0.288 4.095 4.350 0.055 0.000 0.268 401 T C 2.046 176.698 174.700 -0.081 0.000 1.035 401 T CA 1.775 63.891 62.100 0.027 0.000 1.151 401 T CB -0.856 68.121 68.868 0.182 0.000 0.862 401 T HN 0.513 nan 8.240 nan 0.000 0.438 402 A N 1.124 123.921 122.820 -0.037 0.000 1.969 402 A HA 0.210 4.563 4.320 0.055 0.000 0.218 402 A C 2.612 180.053 177.584 -0.238 0.000 1.169 402 A CA 1.672 53.672 52.037 -0.061 0.000 0.635 402 A CB -1.178 17.812 19.000 -0.016 0.000 0.810 402 A HN 0.521 nan 8.150 nan 0.000 0.445 403 G N -0.311 108.177 108.800 -0.520 0.000 2.394 403 G HA2 -0.168 3.824 3.960 0.055 0.000 0.215 403 G HA3 -0.168 3.824 3.960 0.055 0.000 0.215 403 G C 1.574 175.893 174.900 -0.968 0.000 1.165 403 G CA 0.812 45.297 45.100 -1.024 0.000 0.784 403 G HN 0.518 nan 8.290 nan 0.000 0.535 404 K N -0.375 119.511 120.400 -0.857 0.000 2.280 404 K HA -0.054 4.299 4.320 0.055 0.000 0.202 404 K C 1.730 178.194 176.600 -0.227 0.000 1.047 404 K CA 0.784 56.805 56.287 -0.443 0.000 0.942 404 K CB -0.192 32.063 32.500 -0.408 0.000 0.739 404 K HN 0.344 nan 8.250 nan 0.000 0.457 405 c N -0.139 118.345 118.600 -0.193 0.000 2.906 405 c HA 0.249 4.851 4.570 0.055 0.000 0.274 405 c C 1.403 175.456 174.090 -0.063 0.000 1.257 405 c CA 0.084 56.370 56.329 -0.072 0.000 1.695 405 c CB -0.407 42.117 42.510 0.023 0.000 1.958 405 c HN 0.732 nan 8.230 nan 0.000 0.619 406 G N 0.798 109.539 108.800 -0.099 0.000 2.176 406 G HA2 -0.185 3.808 3.960 0.055 0.000 0.232 406 G HA3 -0.185 3.808 3.960 0.055 0.000 0.232 406 G C 0.022 174.900 174.900 -0.037 0.000 0.986 406 G CA -0.282 44.790 45.100 -0.046 0.000 0.643 406 G HN 0.483 nan 8.290 nan 0.000 0.522 407 L N 0.798 121.980 121.223 -0.067 0.000 2.436 407 L HA 0.646 5.019 4.340 0.055 0.000 0.265 407 L C 1.034 177.896 176.870 -0.014 0.000 1.168 407 L CA -0.665 54.150 54.840 -0.043 0.000 0.815 407 L CB 1.237 43.263 42.059 -0.055 0.000 1.109 407 L HN 0.324 nan 8.230 nan 0.000 0.462 408 V N -0.474 119.448 119.914 0.013 0.000 2.823 408 V HA 0.607 4.759 4.120 0.055 0.000 0.312 408 V C -2.585 173.523 176.094 0.023 0.000 1.072 408 V CA -2.411 59.917 62.300 0.047 0.000 0.937 408 V CB 1.609 33.465 31.823 0.056 0.000 1.013 408 V HN 0.537 nan 8.190 nan 0.000 0.430 409 P HA 0.265 nan 4.420 nan 0.000 0.271 409 P C 0.191 177.468 177.300 -0.039 0.000 1.216 409 P CA 0.115 63.163 63.100 -0.087 0.000 0.771 409 P CB 1.843 33.385 31.700 -0.263 0.000 0.864 410 V N 3.106 123.012 119.914 -0.013 0.000 2.950 410 V HA 0.223 4.375 4.120 0.055 0.000 0.231 410 V C 0.854 176.982 176.094 0.057 0.000 1.205 410 V CA 0.753 63.079 62.300 0.043 0.000 1.239 410 V CB -0.133 31.741 31.823 0.085 0.000 1.050 410 V HN 0.364 nan 8.190 nan 0.000 0.498 411 L N -0.321 120.950 121.223 0.080 0.000 2.393 411 L HA 0.854 5.227 4.340 0.055 0.000 0.260 411 L C -0.793 176.134 176.870 0.094 0.000 1.002 411 L CA -0.600 54.298 54.840 0.097 0.000 0.818 411 L CB 2.143 44.291 42.059 0.148 0.000 1.369 411 L HN 0.186 nan 8.230 nan 0.000 0.412 412 A N 1.007 123.886 122.820 0.097 0.000 2.340 412 A HA 0.595 4.947 4.320 0.055 0.000 0.331 412 A C -0.598 177.056 177.584 0.117 0.000 1.140 412 A CA -0.567 51.553 52.037 0.139 0.000 0.801 412 A CB 0.819 19.946 19.000 0.212 0.000 1.234 412 A HN 0.738 nan 8.150 nan 0.000 0.469 413 E N 1.005 121.289 120.200 0.141 0.000 2.414 413 E HA 0.042 4.425 4.350 0.055 0.000 0.263 413 E C -0.538 176.057 176.600 -0.008 0.000 1.000 413 E CA 0.397 56.806 56.400 0.014 0.000 0.914 413 E CB 0.483 30.201 29.700 0.030 0.000 0.948 413 E HN 0.604 nan 8.360 nan 0.000 0.444 414 N N 1.877 120.518 118.700 -0.098 0.000 2.346 414 N HA 0.173 4.946 4.740 0.055 0.000 0.289 414 N C -0.726 174.705 175.510 -0.131 0.000 1.027 414 N CA -0.638 52.367 53.050 -0.076 0.000 0.864 414 N CB 1.250 39.703 38.487 -0.058 0.000 1.370 414 N HN 0.402 nan 8.380 nan 0.000 0.481 415 R N 1.417 121.852 120.500 -0.109 0.000 2.705 415 R HA 0.382 4.755 4.340 0.055 0.000 0.246 415 R C -0.405 175.838 176.300 -0.095 0.000 1.142 415 R CA -0.876 55.150 56.100 -0.125 0.000 1.114 415 R CB 0.675 30.895 30.300 -0.134 0.000 1.256 415 R HN 0.337 nan 8.270 nan 0.000 0.536 416 K N 0.899 121.242 120.400 -0.095 0.000 2.448 416 K HA 0.120 4.473 4.320 0.055 0.000 0.278 416 K C -0.574 175.982 176.600 -0.072 0.000 1.009 416 K CA -0.274 55.968 56.287 -0.076 0.000 0.995 416 K CB 0.705 33.160 32.500 -0.075 0.000 0.917 416 K HN 0.746 nan 8.250 nan 0.000 0.481 417 S N 0.231 115.901 115.700 -0.050 0.000 2.600 417 S HA 0.236 4.739 4.470 0.055 0.000 0.300 417 S C 0.684 175.261 174.600 -0.038 0.000 1.087 417 S CA -0.462 57.713 58.200 -0.041 0.000 0.965 417 S CB 1.725 64.922 63.200 -0.005 0.000 1.089 417 S HN 0.698 nan 8.310 nan 0.000 0.496 418 S N 0.004 115.677 115.700 -0.045 0.000 2.486 418 S HA 0.218 4.721 4.470 0.055 0.000 0.220 418 S C 0.667 175.244 174.600 -0.038 0.000 1.011 418 S CA -0.123 58.050 58.200 -0.046 0.000 0.921 418 S CB -0.248 62.915 63.200 -0.061 0.000 0.785 418 S HN 0.674 nan 8.310 nan 0.000 0.517 419 K N 0.539 120.920 120.400 -0.031 0.000 2.132 419 K HA 0.226 4.579 4.320 0.055 0.000 0.241 419 K C -0.355 176.257 176.600 0.020 0.000 1.000 419 K CA -0.265 55.989 56.287 -0.055 0.000 0.911 419 K CB 0.231 32.676 32.500 -0.091 0.000 1.093 419 K HN 0.359 nan 8.250 nan 0.000 0.460 420 H N -1.176 117.878 119.070 -0.027 0.000 3.010 420 H HA -0.189 4.399 4.556 0.054 0.000 0.272 420 H C 1.210 176.525 175.328 -0.021 0.000 1.151 420 H CA 1.117 57.152 56.048 -0.022 0.000 1.159 420 H CB -1.341 28.408 29.762 -0.021 0.000 1.295 420 H HN 0.684 nan 8.280 nan 0.000 0.344 421 S N -1.161 114.573 115.700 0.058 0.000 2.440 421 S HA -0.239 4.264 4.470 0.055 0.000 0.238 421 S C 2.284 176.900 174.600 0.027 0.000 1.010 421 S CA 1.139 59.356 58.200 0.029 0.000 0.972 421 S CB -0.199 63.001 63.200 0.000 0.000 0.774 421 S HN 0.600 nan 8.310 nan 0.000 0.501 422 S N 2.295 118.015 115.700 0.033 0.000 2.353 422 S HA 0.024 4.527 4.470 0.055 0.000 0.222 422 S C 0.910 175.528 174.600 0.030 0.000 1.035 422 S CA 0.471 58.687 58.200 0.027 0.000 1.025 422 S CB -0.980 62.237 63.200 0.029 0.000 0.902 422 S HN 0.514 nan 8.310 nan 0.000 0.440 423 L N 2.281 123.531 121.223 0.046 0.000 2.439 423 L HA 0.297 4.670 4.340 0.055 0.000 0.269 423 L C 0.493 177.371 176.870 0.014 0.000 1.179 423 L CA -0.439 54.419 54.840 0.029 0.000 0.828 423 L CB 0.256 42.332 42.059 0.028 0.000 1.106 423 L HN 0.230 nan 8.230 nan 0.000 0.467 424 D N 0.471 120.875 120.400 0.007 0.000 2.400 424 D HA -0.077 4.596 4.640 0.055 0.000 0.238 424 D C 0.964 177.262 176.300 -0.004 0.000 1.157 424 D CA 0.011 54.012 54.000 0.002 0.000 0.889 424 D CB 1.050 41.852 40.800 0.004 0.000 1.199 424 D HN 0.610 nan 8.370 nan 0.000 0.436 425 c N 2.435 121.030 118.600 -0.008 0.000 2.413 425 c HA -0.159 4.444 4.570 0.055 0.000 0.276 425 c C 2.573 176.655 174.090 -0.014 0.000 1.236 425 c CA 0.991 57.310 56.329 -0.017 0.000 1.735 425 c CB -1.011 41.486 42.510 -0.021 0.000 2.031 425 c HN 0.612 nan 8.230 nan 0.000 0.474 426 V N 1.090 121.003 119.914 -0.001 0.000 2.469 426 V HA -0.194 3.959 4.120 0.055 0.000 0.251 426 V C 2.153 178.251 176.094 0.007 0.000 1.064 426 V CA 2.096 64.402 62.300 0.009 0.000 1.066 426 V CB -0.628 31.207 31.823 0.020 0.000 0.667 426 V HN 0.628 nan 8.190 nan 0.000 0.461 427 L N -1.115 120.107 121.223 -0.001 0.000 2.616 427 L HA 0.196 4.569 4.340 0.055 0.000 0.229 427 L C 1.342 178.193 176.870 -0.032 0.000 1.110 427 L CA 0.007 54.843 54.840 -0.006 0.000 0.884 427 L CB -0.001 42.058 42.059 0.000 0.000 1.115 427 L HN 0.171 nan 8.230 nan 0.000 0.481 428 R N 2.085 122.557 120.500 -0.047 0.000 2.390 428 R HA 0.260 4.633 4.340 0.055 0.000 0.291 428 R C -2.330 173.891 176.300 -0.131 0.000 1.070 428 R CA -1.604 54.433 56.100 -0.105 0.000 1.014 428 R CB 0.882 31.137 30.300 -0.073 0.000 1.007 428 R HN -0.166 nan 8.270 nan 0.000 0.466 429 P HA -0.008 nan 4.420 nan 0.000 0.267 429 P C -0.630 176.598 177.300 -0.120 0.000 1.200 429 P CA 0.054 63.043 63.100 -0.185 0.000 0.772 429 P CB 0.651 32.167 31.700 -0.307 0.000 0.855 430 T N -1.409 113.120 114.554 -0.041 0.000 2.904 430 T HA 0.234 4.617 4.350 0.055 0.000 0.290 430 T C 0.726 175.409 174.700 -0.028 0.000 1.018 430 T CA -0.358 61.737 62.100 -0.009 0.000 1.075 430 T CB 1.081 69.984 68.868 0.059 0.000 0.986 430 T HN 0.373 nan 8.240 nan 0.000 0.523 431 E N 0.702 120.889 120.200 -0.022 0.000 2.372 431 E HA 0.397 4.779 4.350 0.055 0.000 0.201 431 E C 0.970 177.531 176.600 -0.064 0.000 0.938 431 E CA 0.038 56.417 56.400 -0.035 0.000 0.944 431 E CB 0.324 30.008 29.700 -0.026 0.000 0.937 431 E HN 1.114 nan 8.360 nan 0.000 0.495 432 G N 1.079 109.853 108.800 -0.042 0.000 2.663 432 G HA2 -0.189 3.804 3.960 0.055 0.000 0.686 432 G HA3 -0.189 3.804 3.960 0.055 0.000 0.686 432 G C -0.846 174.017 174.900 -0.063 0.000 1.246 432 G CA -0.431 44.606 45.100 -0.105 0.000 0.795 432 G HN 0.196 nan 8.290 nan 0.000 0.627 433 Y N -1.396 118.833 120.300 -0.119 0.000 2.567 433 Y HA 0.840 5.420 4.550 0.050 0.000 0.333 433 Y C 0.360 176.166 175.900 -0.156 0.000 1.106 433 Y CA -1.926 56.089 58.100 -0.142 0.000 1.157 433 Y CB 1.298 39.671 38.460 -0.146 0.000 1.277 433 Y HN 0.532 nan 8.280 nan 0.000 0.490 434 L N 2.985 124.207 121.223 -0.001 0.000 2.260 434 L HA 0.594 4.967 4.340 0.055 0.000 0.289 434 L C 0.143 177.055 176.870 0.068 0.000 1.057 434 L CA -1.011 53.772 54.840 -0.095 0.000 0.811 434 L CB 1.022 43.007 42.059 -0.122 0.000 1.184 434 L HN 0.909 nan 8.230 nan 0.000 0.429 435 A N 4.634 127.482 122.820 0.048 0.000 2.454 435 A HA 0.547 4.900 4.320 0.055 0.000 0.260 435 A C -0.034 177.655 177.584 0.175 0.000 1.106 435 A CA -0.310 51.817 52.037 0.150 0.000 0.780 435 A CB 0.379 19.437 19.000 0.097 0.000 1.044 435 A HN 0.585 nan 8.150 nan 0.000 0.498 436 V N -0.782 119.257 119.914 0.209 0.000 3.102 436 V HA 0.951 5.104 4.120 0.055 0.000 0.312 436 V C -0.016 176.229 176.094 0.252 0.000 1.135 436 V CA -0.557 61.864 62.300 0.202 0.000 1.022 436 V CB 1.498 33.412 31.823 0.152 0.000 1.056 436 V HN 1.603 nan 8.190 nan 0.000 0.436 437 A N 1.914 124.877 122.820 0.238 0.000 2.318 437 A HA 0.882 5.235 4.320 0.055 0.000 0.324 437 A C -0.643 176.979 177.584 0.063 0.000 1.170 437 A CA -0.644 51.472 52.037 0.132 0.000 0.810 437 A CB 1.329 20.520 19.000 0.318 0.000 1.198 437 A HN 1.388 nan 8.150 nan 0.000 0.484 438 V N 3.061 122.965 119.914 -0.017 0.000 2.604 438 V HA 0.702 4.854 4.120 0.055 0.000 0.305 438 V C 0.104 176.246 176.094 0.080 0.000 1.043 438 V CA -0.465 61.884 62.300 0.082 0.000 0.888 438 V CB 1.283 33.183 31.823 0.130 0.000 0.995 438 V HN 1.152 nan 8.190 nan 0.000 0.429 439 V N 1.408 121.417 119.914 0.158 0.000 3.141 439 V HA 0.777 4.930 4.120 0.055 0.000 0.312 439 V C -0.628 175.571 176.094 0.175 0.000 1.157 439 V CA -1.378 60.993 62.300 0.119 0.000 1.041 439 V CB 2.142 33.997 31.823 0.053 0.000 1.071 439 V HN 0.639 nan 8.190 nan 0.000 0.441 440 K N 1.512 121.926 120.400 0.024 0.000 2.322 440 K HA 0.315 4.668 4.320 0.055 0.000 0.283 440 K C 1.069 177.607 176.600 -0.102 0.000 1.042 440 K CA 0.204 56.396 56.287 -0.159 0.000 0.958 440 K CB 0.959 33.341 32.500 -0.197 0.000 0.984 440 K HN 0.829 nan 8.250 nan 0.000 0.473 441 K N 2.568 122.887 120.400 -0.135 0.000 2.059 441 K HA -0.275 4.077 4.320 0.055 0.000 0.212 441 K C 1.419 177.976 176.600 -0.071 0.000 1.050 441 K CA 1.958 58.199 56.287 -0.077 0.000 0.927 441 K CB -0.089 32.359 32.500 -0.086 0.000 0.714 441 K HN 0.696 nan 8.250 nan 0.000 0.447 442 A N 1.297 124.056 122.820 -0.101 0.000 2.076 442 A HA -0.144 4.209 4.320 0.055 0.000 0.220 442 A C 1.207 178.758 177.584 -0.056 0.000 1.160 442 A CA 1.062 53.053 52.037 -0.078 0.000 0.653 442 A CB -0.379 18.565 19.000 -0.093 0.000 0.801 442 A HN 0.336 nan 8.150 nan 0.000 0.455 443 N N 1.594 120.262 118.700 -0.053 0.000 2.968 443 N HA 0.107 4.880 4.740 0.055 0.000 0.271 443 N C -0.784 174.716 175.510 -0.016 0.000 1.174 443 N CA 0.094 53.124 53.050 -0.034 0.000 1.096 443 N CB -0.228 38.239 38.487 -0.033 0.000 1.403 443 N HN 0.527 nan 8.380 nan 0.000 0.522 444 E N -0.433 119.758 120.200 -0.015 0.000 2.366 444 E HA 0.308 4.691 4.350 0.055 0.000 0.266 444 E C 0.995 177.597 176.600 0.003 0.000 1.051 444 E CA -0.002 56.395 56.400 -0.005 0.000 0.884 444 E CB 0.584 30.279 29.700 -0.008 0.000 1.006 444 E HN 0.526 nan 8.360 nan 0.000 0.417 445 G N 1.820 110.627 108.800 0.012 0.000 2.196 445 G HA2 -0.296 3.697 3.960 0.055 0.000 0.268 445 G HA3 -0.296 3.697 3.960 0.055 0.000 0.268 445 G C -0.022 174.892 174.900 0.024 0.000 0.975 445 G CA 0.337 45.447 45.100 0.018 0.000 0.648 445 G HN 0.345 nan 8.290 nan 0.000 0.538 446 L N 2.564 123.802 121.223 0.025 0.000 2.315 446 L HA 0.683 5.055 4.340 0.055 0.000 0.283 446 L C 0.850 177.759 176.870 0.065 0.000 1.089 446 L CA 0.573 55.434 54.840 0.036 0.000 0.833 446 L CB 0.630 42.705 42.059 0.027 0.000 1.170 446 L HN 0.526 nan 8.230 nan 0.000 0.442 447 T N 0.810 115.414 114.554 0.084 0.000 2.864 447 T HA 0.176 4.559 4.350 0.055 0.000 0.289 447 T C 0.802 175.617 174.700 0.191 0.000 1.082 447 T CA -0.598 61.587 62.100 0.141 0.000 1.009 447 T CB 0.416 69.364 68.868 0.132 0.000 1.234 447 T HN 0.688 nan 8.240 nan 0.000 0.526 448 W N 1.429 122.787 121.300 0.096 0.000 2.308 448 W HA -0.198 4.486 4.660 0.040 0.000 0.301 448 W C 0.856 177.453 176.519 0.130 0.000 1.220 448 W CA 1.858 59.280 57.345 0.129 0.000 1.240 448 W CB -0.371 29.151 29.460 0.104 0.000 1.142 448 W HN 0.664 nan 8.180 nan 0.000 0.521 449 N N 0.151 118.954 118.700 0.172 0.000 2.461 449 N HA -0.084 4.689 4.740 0.055 0.000 0.188 449 N C 0.841 176.353 175.510 0.003 0.000 1.134 449 N CA 1.323 54.420 53.050 0.077 0.000 0.878 449 N CB -0.001 38.565 38.487 0.131 0.000 0.972 449 N HN 0.113 nan 8.380 nan 0.000 0.456 450 S N -0.974 114.718 115.700 -0.014 0.000 2.843 450 S HA 0.299 4.802 4.470 0.055 0.000 0.249 450 S C 1.175 175.735 174.600 -0.067 0.000 1.047 450 S CA -0.501 57.675 58.200 -0.039 0.000 1.042 450 S CB -0.332 62.862 63.200 -0.010 0.000 0.936 450 S HN 0.066 nan 8.310 nan 0.000 0.531 451 L N 0.730 121.893 121.223 -0.100 0.000 2.217 451 L HA 0.172 4.544 4.340 0.055 0.000 0.211 451 L C 1.533 178.230 176.870 -0.287 0.000 1.107 451 L CA 0.647 55.458 54.840 -0.049 0.000 0.783 451 L CB -0.159 41.907 42.059 0.010 0.000 0.919 451 L HN 0.348 nan 8.230 nan 0.000 0.442 452 K N 1.184 121.230 120.400 -0.589 0.000 2.484 452 K HA -0.122 4.231 4.320 0.055 0.000 0.280 452 K C -0.029 176.262 176.600 -0.514 0.000 1.013 452 K CA 0.508 56.173 56.287 -1.037 0.000 1.029 452 K CB 0.386 32.411 32.500 -0.791 0.000 0.902 452 K HN 0.136 nan 8.250 nan 0.000 0.481 453 D N 1.058 121.176 120.400 -0.470 0.000 3.079 453 D HA -0.170 4.503 4.640 0.055 0.000 0.214 453 D C -0.207 176.076 176.300 -0.028 0.000 1.145 453 D CA 1.232 55.128 54.000 -0.172 0.000 0.958 453 D CB -0.332 40.383 40.800 -0.141 0.000 1.117 453 D HN 0.483 nan 8.370 nan 0.000 0.416 454 K N 0.460 120.893 120.400 0.055 0.000 2.179 454 K HA 0.422 4.775 4.320 0.055 0.000 0.238 454 K C 0.828 177.568 176.600 0.235 0.000 1.033 454 K CA -0.333 56.035 56.287 0.136 0.000 0.926 454 K CB 0.845 33.427 32.500 0.136 0.000 1.151 454 K HN -0.011 nan 8.250 nan 0.000 0.492 455 K N 1.127 121.580 120.400 0.088 0.000 2.213 455 K HA 0.220 4.572 4.320 0.055 0.000 0.270 455 K C -0.200 176.303 176.600 -0.162 0.000 1.002 455 K CA -0.337 55.952 56.287 0.003 0.000 0.868 455 K CB 1.277 33.764 32.500 -0.021 0.000 1.093 455 K HN 0.656 nan 8.250 nan 0.000 0.454 456 S N 0.779 116.303 115.700 -0.293 0.000 2.607 456 S HA 0.569 5.072 4.470 0.055 0.000 0.303 456 S C -0.495 173.961 174.600 -0.240 0.000 1.086 456 S CA -0.844 57.057 58.200 -0.499 0.000 0.995 456 S CB 1.198 63.700 63.200 -1.163 0.000 1.084 456 S HN 0.593 nan 8.310 nan 0.000 0.507 457 c N 3.002 121.399 118.600 -0.338 0.000 2.346 457 c HA 0.637 5.240 4.570 0.055 0.000 0.326 457 c C -0.388 173.592 174.090 -0.184 0.000 1.224 457 c CA -0.587 55.641 56.329 -0.168 0.000 1.408 457 c CB -0.460 41.928 42.510 -0.204 0.000 2.089 457 c HN 0.901 nan 8.230 nan 0.000 0.456 458 H N 1.138 120.300 119.070 0.153 0.000 2.569 458 H HA 0.280 4.871 4.556 0.059 0.000 0.357 458 H C 0.984 176.387 175.328 0.124 0.000 1.153 458 H CA -0.048 56.141 56.048 0.234 0.000 1.193 458 H CB 2.058 32.025 29.762 0.340 0.000 1.602 458 H HN 0.687 nan 8.280 nan 0.000 0.523 459 T N 0.159 114.818 114.554 0.175 0.000 2.708 459 T HA 0.125 4.507 4.350 0.055 0.000 0.266 459 T C 0.834 175.473 174.700 -0.102 0.000 1.037 459 T CA 0.837 62.895 62.100 -0.071 0.000 1.146 459 T CB 0.152 68.882 68.868 -0.229 0.000 0.865 459 T HN 0.737 nan 8.240 nan 0.000 0.435 460 A N -0.467 122.375 122.820 0.036 0.000 2.571 460 A HA 0.546 4.899 4.320 0.055 0.000 0.296 460 A C -0.710 176.840 177.584 -0.056 0.000 1.005 460 A CA -0.796 51.277 52.037 0.060 0.000 0.682 460 A CB 0.634 19.748 19.000 0.190 0.000 1.292 460 A HN 0.332 nan 8.150 nan 0.000 0.420 461 V N 2.184 121.918 119.914 -0.300 0.000 2.788 461 V HA 0.257 4.410 4.120 0.055 0.000 0.307 461 V C 0.880 176.700 176.094 -0.456 0.000 1.069 461 V CA 1.972 63.775 62.300 -0.827 0.000 1.173 461 V CB 0.511 31.790 31.823 -0.907 0.000 0.925 461 V HN 1.099 nan 8.190 nan 0.000 0.492 462 D N 1.090 121.187 120.400 -0.505 0.000 2.911 462 D HA -0.142 4.531 4.640 0.055 0.000 0.199 462 D C 0.518 176.671 176.300 -0.245 0.000 1.041 462 D CA 1.125 55.003 54.000 -0.203 0.000 1.013 462 D CB -0.543 40.175 40.800 -0.136 0.000 1.093 462 D HN 0.696 nan 8.370 nan 0.000 0.431 463 R N -0.060 120.346 120.500 -0.156 0.000 2.500 463 R HA 0.484 4.857 4.340 0.055 0.000 0.277 463 R C 1.566 177.918 176.300 0.086 0.000 1.026 463 R CA -0.100 55.904 56.100 -0.159 0.000 1.058 463 R CB 0.737 30.933 30.300 -0.172 0.000 1.078 463 R HN -0.091 nan 8.270 nan 0.000 0.509 464 T N 1.159 115.792 114.554 0.133 0.000 2.595 464 T HA -0.217 4.166 4.350 0.055 0.000 0.264 464 T C 1.727 176.527 174.700 0.168 0.000 1.058 464 T CA 1.969 64.177 62.100 0.180 0.000 1.166 464 T CB -0.180 68.737 68.868 0.082 0.000 0.863 464 T HN 0.740 nan 8.240 nan 0.000 0.415 465 A N 0.817 123.793 122.820 0.260 0.000 2.016 465 A HA 0.330 4.683 4.320 0.055 0.000 0.217 465 A C 2.485 180.237 177.584 0.280 0.000 1.162 465 A CA 1.401 53.610 52.037 0.286 0.000 0.662 465 A CB -0.876 18.396 19.000 0.454 0.000 0.812 465 A HN 0.524 nan 8.150 nan 0.000 0.450 466 G N -2.837 106.121 108.800 0.263 0.000 2.551 466 G HA2 0.032 4.025 3.960 0.055 0.000 0.216 466 G HA3 0.032 4.025 3.960 0.055 0.000 0.216 466 G C 1.169 176.326 174.900 0.429 0.000 1.137 466 G CA 0.859 46.152 45.100 0.323 0.000 0.798 466 G HN 0.589 nan 8.290 nan 0.000 0.536 467 W N -0.480 120.855 121.300 0.057 0.000 5.276 467 W HA 0.078 4.772 4.660 0.058 0.000 0.176 467 W C 1.322 177.787 176.519 -0.091 0.000 1.298 467 W CA 0.118 57.442 57.345 -0.035 0.000 2.054 467 W CB -0.226 29.178 29.460 -0.093 0.000 0.717 467 W HN 0.036 nan 8.180 nan 0.000 1.057 468 N N 1.573 120.343 118.700 0.116 0.000 2.120 468 N HA -0.149 4.623 4.740 0.055 0.000 0.188 468 N C 1.506 176.987 175.510 -0.049 0.000 1.024 468 N CA 1.948 55.011 53.050 0.021 0.000 0.852 468 N CB -0.539 38.037 38.487 0.148 0.000 1.003 468 N HN 0.089 nan 8.380 nan 0.000 0.424 469 I N 1.494 122.068 120.570 0.006 0.000 2.162 469 I HA -0.093 4.110 4.170 0.055 0.000 0.238 469 I C -0.701 175.358 176.117 -0.097 0.000 1.076 469 I CA 1.049 62.340 61.300 -0.015 0.000 1.353 469 I CB -2.279 35.726 38.000 0.008 0.000 1.063 469 I HN 0.049 nan 8.210 nan 0.000 0.408 470 P HA -0.115 nan 4.420 nan 0.000 0.217 470 P C 1.903 179.011 177.300 -0.320 0.000 1.151 470 P CA 1.444 64.389 63.100 -0.259 0.000 0.828 470 P CB -0.114 31.084 31.700 -0.836 0.000 0.788 471 M N -0.812 118.474 119.600 -0.524 0.000 2.254 471 M HA 0.052 4.564 4.480 0.055 0.000 0.265 471 M C 2.332 178.397 176.300 -0.391 0.000 1.066 471 M CA 1.546 56.469 55.300 -0.629 0.000 1.123 471 M CB -2.153 29.689 32.600 -1.263 0.000 1.388 471 M HN -0.021 nan 8.290 nan 0.000 0.425 472 G N 0.555 109.182 108.800 -0.289 0.000 2.421 472 G HA2 -0.149 3.844 3.960 0.055 0.000 0.216 472 G HA3 -0.149 3.844 3.960 0.055 0.000 0.216 472 G C 1.708 176.547 174.900 -0.102 0.000 1.171 472 G CA 0.447 45.451 45.100 -0.159 0.000 0.775 472 G HN 0.380 nan 8.290 nan 0.000 0.543 473 L N -0.106 121.075 121.223 -0.069 0.000 2.017 473 L HA -0.047 4.326 4.340 0.055 0.000 0.208 473 L C 2.851 179.732 176.870 0.019 0.000 1.073 473 L CA 0.834 55.682 54.840 0.013 0.000 0.745 473 L CB -0.345 41.769 42.059 0.092 0.000 0.894 473 L HN 0.179 nan 8.230 nan 0.000 0.432 474 I N -1.156 119.360 120.570 -0.090 0.000 2.252 474 I HA -0.253 3.950 4.170 0.055 0.000 0.245 474 I C 2.407 178.354 176.117 -0.284 0.000 1.102 474 I CA 0.879 61.981 61.300 -0.330 0.000 1.385 474 I CB -0.174 37.373 38.000 -0.754 0.000 1.064 474 I HN -0.022 nan 8.210 nan 0.000 0.414 475 V N 1.119 120.921 119.914 -0.186 0.000 2.287 475 V HA -0.318 3.835 4.120 0.055 0.000 0.248 475 V C 2.192 178.251 176.094 -0.058 0.000 1.053 475 V CA 2.119 64.367 62.300 -0.087 0.000 1.027 475 V CB -0.835 30.980 31.823 -0.013 0.000 0.646 475 V HN 0.451 nan 8.190 nan 0.000 0.447 476 N N 0.039 118.711 118.700 -0.046 0.000 2.069 476 N HA -0.203 4.570 4.740 0.055 0.000 0.191 476 N C 1.930 177.433 175.510 -0.012 0.000 1.031 476 N CA 1.600 54.637 53.050 -0.022 0.000 0.852 476 N CB -0.406 38.071 38.487 -0.016 0.000 1.018 476 N HN 0.588 nan 8.380 nan 0.000 0.423 477 Q N -0.686 119.111 119.800 -0.005 0.000 2.119 477 Q HA 0.002 4.375 4.340 0.055 0.000 0.201 477 Q C 1.325 177.327 176.000 0.005 0.000 0.972 477 Q CA 1.304 57.121 55.803 0.023 0.000 0.847 477 Q CB -0.031 28.759 28.738 0.086 0.000 0.903 477 Q HN 0.301 nan 8.270 nan 0.000 0.433 478 T N -0.931 113.601 114.554 -0.035 0.000 3.081 478 T HA 0.088 4.470 4.350 0.055 0.000 0.255 478 T C 1.006 175.702 174.700 -0.008 0.000 1.113 478 T CA 0.643 62.733 62.100 -0.017 0.000 1.082 478 T CB 0.039 68.879 68.868 -0.048 0.000 0.939 478 T HN 0.598 nan 8.240 nan 0.000 0.506 479 G N 1.791 110.583 108.800 -0.013 0.000 2.296 479 G HA2 -0.239 3.754 3.960 0.055 0.000 0.282 479 G HA3 -0.239 3.754 3.960 0.055 0.000 0.282 479 G C 0.211 175.105 174.900 -0.010 0.000 1.014 479 G CA 0.705 45.800 45.100 -0.008 0.000 0.812 479 G HN 0.713 nan 8.290 nan 0.000 0.508 480 S N -2.315 113.374 115.700 -0.017 0.000 2.549 480 S HA 0.514 5.017 4.470 0.055 0.000 0.280 480 S C 0.766 175.350 174.600 -0.028 0.000 1.109 480 S CA 0.027 58.214 58.200 -0.022 0.000 0.905 480 S CB 1.453 64.643 63.200 -0.018 0.000 1.081 480 S HN 0.577 nan 8.310 nan 0.000 0.477 481 c N 3.380 121.951 118.600 -0.049 0.000 2.754 481 c HA 0.504 5.107 4.570 0.055 0.000 0.276 481 c C 1.608 175.529 174.090 -0.282 0.000 1.264 481 c CA 0.174 56.457 56.329 -0.077 0.000 1.700 481 c CB -1.577 40.901 42.510 -0.053 0.000 1.885 481 c HN 0.828 nan 8.230 nan 0.000 0.607 482 A N 0.743 123.438 122.820 -0.208 0.000 3.117 482 A HA 0.365 4.718 4.320 0.055 0.000 0.255 482 A C 1.012 178.472 177.584 -0.207 0.000 1.583 482 A CA -0.409 51.471 52.037 -0.260 0.000 1.234 482 A CB -1.050 17.881 19.000 -0.115 0.000 1.076 482 A HN 0.708 nan 8.150 nan 0.000 0.653 483 F N -0.012 119.940 119.950 0.003 0.000 2.546 483 F HA -0.107 4.453 4.527 0.055 0.000 0.298 483 F C 1.523 177.377 175.800 0.091 0.000 1.120 483 F CA 0.690 58.672 58.000 -0.029 0.000 1.456 483 F CB -0.244 38.667 39.000 -0.149 0.000 1.088 483 F HN 0.454 nan 8.300 nan 0.000 0.572 484 D N 0.740 121.200 120.400 0.099 0.000 2.349 484 D HA -0.117 4.555 4.640 0.055 0.000 0.224 484 D C 1.016 177.414 176.300 0.164 0.000 1.029 484 D CA 0.589 54.730 54.000 0.236 0.000 0.879 484 D CB -0.341 40.522 40.800 0.105 0.000 0.906 484 D HN 0.567 nan 8.370 nan 0.000 0.528 485 E N -1.389 118.878 120.200 0.112 0.000 2.562 485 E HA 0.120 4.502 4.350 0.055 0.000 0.214 485 E C 0.743 177.399 176.600 0.094 0.000 0.979 485 E CA -0.426 56.026 56.400 0.085 0.000 1.002 485 E CB 0.150 29.865 29.700 0.026 0.000 1.048 485 E HN 0.062 nan 8.360 nan 0.000 0.488 486 F N 0.566 120.486 119.950 -0.050 0.000 2.084 486 F HA 0.032 4.588 4.527 0.049 0.000 0.296 486 F C 0.414 176.071 175.800 -0.239 0.000 1.111 486 F CA 1.026 58.895 58.000 -0.218 0.000 1.224 486 F CB 0.255 39.020 39.000 -0.391 0.000 0.991 486 F HN -0.176 nan 8.300 nan 0.000 0.471 487 F N 0.158 120.203 119.950 0.158 0.000 2.379 487 F HA 0.209 4.765 4.527 0.047 0.000 0.332 487 F C 1.733 177.556 175.800 0.039 0.000 1.096 487 F CA -0.115 57.928 58.000 0.070 0.000 1.105 487 F CB 1.008 40.144 39.000 0.227 0.000 1.189 487 F HN -0.105 nan 8.300 nan 0.000 0.515 488 S N 0.666 116.482 115.700 0.193 0.000 2.368 488 S HA -0.017 4.486 4.470 0.055 0.000 0.224 488 S C 0.262 174.944 174.600 0.137 0.000 1.029 488 S CA 0.644 58.911 58.200 0.111 0.000 0.988 488 S CB -0.191 63.044 63.200 0.058 0.000 0.838 488 S HN 0.723 nan 8.310 nan 0.000 0.462 489 Q N -0.343 119.553 119.800 0.160 0.000 2.377 489 Q HA 0.690 5.063 4.340 0.055 0.000 0.279 489 Q C -1.620 174.464 176.000 0.141 0.000 1.049 489 Q CA -0.504 55.379 55.803 0.134 0.000 0.825 489 Q CB 2.594 31.381 28.738 0.081 0.000 1.401 489 Q HN 0.308 nan 8.270 nan 0.000 0.404 490 S N 0.032 115.823 115.700 0.151 0.000 2.651 490 S HA 0.563 5.066 4.470 0.055 0.000 0.279 490 S C -1.539 173.154 174.600 0.154 0.000 1.148 490 S CA -0.636 57.662 58.200 0.162 0.000 0.837 490 S CB 1.816 65.180 63.200 0.273 0.000 1.138 490 S HN 0.707 nan 8.310 nan 0.000 0.478 491 c N 2.233 120.941 118.600 0.181 0.000 2.293 491 c HA 0.831 5.434 4.570 0.055 0.000 0.323 491 c C -0.097 174.155 174.090 0.271 0.000 1.240 491 c CA -0.227 56.217 56.329 0.191 0.000 1.497 491 c CB -1.083 41.529 42.510 0.171 0.000 2.171 491 c HN 0.886 nan 8.230 nan 0.000 0.465 492 A N 8.056 130.992 122.820 0.193 0.000 2.893 492 A HA 0.630 4.983 4.320 0.055 0.000 0.333 492 A C -2.798 174.806 177.584 0.033 0.000 1.152 492 A CA -1.076 51.033 52.037 0.119 0.000 0.782 492 A CB 0.226 19.220 19.000 -0.010 0.000 1.108 492 A HN 0.696 nan 8.150 nan 0.000 0.469 493 P HA 0.247 nan 4.420 nan 0.000 0.264 493 P C 1.227 178.546 177.300 0.032 0.000 1.183 493 P CA 2.235 65.405 63.100 0.117 0.000 0.763 493 P CB 0.776 32.649 31.700 0.287 0.000 0.807 494 G N 1.113 109.916 108.800 0.006 0.000 2.195 494 G HA2 -0.108 3.885 3.960 0.055 0.000 0.224 494 G HA3 -0.108 3.885 3.960 0.055 0.000 0.224 494 G C 0.404 175.252 174.900 -0.086 0.000 0.990 494 G CA 0.035 45.113 45.100 -0.037 0.000 0.639 494 G HN 0.842 nan 8.290 nan 0.000 0.514 495 A N -0.072 122.691 122.820 -0.094 0.000 2.246 495 A HA 0.613 4.966 4.320 0.055 0.000 0.291 495 A C 0.265 177.845 177.584 -0.006 0.000 1.103 495 A CA 0.476 52.471 52.037 -0.070 0.000 0.844 495 A CB 0.380 19.341 19.000 -0.065 0.000 1.136 495 A HN 0.504 nan 8.150 nan 0.000 0.500 496 D N 0.040 120.451 120.400 0.018 0.000 2.434 496 D HA 0.175 4.848 4.640 0.055 0.000 0.252 496 D C -1.639 174.680 176.300 0.033 0.000 1.185 496 D CA -1.498 52.518 54.000 0.026 0.000 0.886 496 D CB 0.843 41.663 40.800 0.034 0.000 1.148 496 D HN 0.056 nan 8.370 nan 0.000 0.483 497 P HA -0.137 nan 4.420 nan 0.000 0.218 497 P C 0.451 177.773 177.300 0.036 0.000 1.146 497 P CA 1.406 64.525 63.100 0.031 0.000 0.813 497 P CB 0.165 31.878 31.700 0.021 0.000 0.778 498 K N -0.638 119.782 120.400 0.033 0.000 2.426 498 K HA 0.087 4.440 4.320 0.055 0.000 0.193 498 K C 1.127 177.753 176.600 0.043 0.000 1.028 498 K CA 0.116 56.423 56.287 0.034 0.000 1.047 498 K CB -0.057 32.460 32.500 0.027 0.000 0.821 498 K HN 0.217 nan 8.250 nan 0.000 0.513 499 S N 0.940 116.671 115.700 0.052 0.000 2.645 499 S HA 0.115 4.618 4.470 0.055 0.000 0.266 499 S C 1.239 175.887 174.600 0.080 0.000 1.258 499 S CA -0.873 57.367 58.200 0.066 0.000 0.990 499 S CB 1.280 64.528 63.200 0.079 0.000 0.967 499 S HN 0.301 nan 8.310 nan 0.000 0.556 500 R N 0.277 120.833 120.500 0.094 0.000 2.189 500 R HA 0.048 4.420 4.340 0.055 0.000 0.223 500 R C 1.622 178.006 176.300 0.141 0.000 1.092 500 R CA 1.005 57.170 56.100 0.109 0.000 0.989 500 R CB -1.009 29.359 30.300 0.113 0.000 0.876 500 R HN 0.667 nan 8.270 nan 0.000 0.457 501 L N 0.339 121.657 121.223 0.159 0.000 2.456 501 L HA -0.081 4.292 4.340 0.055 0.000 0.224 501 L C 1.322 178.273 176.870 0.134 0.000 1.148 501 L CA 0.501 55.449 54.840 0.179 0.000 0.825 501 L CB -0.012 42.166 42.059 0.198 0.000 0.937 501 L HN 0.339 nan 8.230 nan 0.000 0.450 502 c N -1.529 117.136 118.600 0.108 0.000 3.336 502 c HA 0.331 4.934 4.570 0.055 0.000 0.291 502 c C 2.599 176.745 174.090 0.094 0.000 1.363 502 c CA -0.161 56.225 56.329 0.095 0.000 1.737 502 c CB -0.285 42.268 42.510 0.070 0.000 2.274 502 c HN 0.527 nan 8.230 nan 0.000 0.663 503 A N 0.749 123.625 122.820 0.093 0.000 1.972 503 A HA -0.091 4.262 4.320 0.055 0.000 0.219 503 A C 1.679 179.312 177.584 0.082 0.000 1.169 503 A CA 1.690 53.774 52.037 0.079 0.000 0.635 503 A CB -0.261 18.783 19.000 0.074 0.000 0.810 503 A HN 0.445 nan 8.150 nan 0.000 0.446 504 L N -0.637 120.642 121.223 0.093 0.000 2.567 504 L HA 0.142 4.514 4.340 0.055 0.000 0.225 504 L C 0.769 177.747 176.870 0.179 0.000 1.119 504 L CA -0.090 54.806 54.840 0.093 0.000 0.871 504 L CB -0.799 41.281 42.059 0.036 0.000 1.036 504 L HN 0.328 nan 8.230 nan 0.000 0.459 505 c N -0.529 118.181 118.600 0.183 0.000 2.689 505 c HA 0.394 4.997 4.570 0.055 0.000 0.409 505 c C 1.823 176.004 174.090 0.151 0.000 1.293 505 c CA 0.132 56.599 56.329 0.230 0.000 2.136 505 c CB 0.627 43.229 42.510 0.153 0.000 2.719 505 c HN 0.561 nan 8.230 nan 0.000 0.644 506 A N 1.491 124.343 122.820 0.053 0.000 2.259 506 A HA 0.577 4.930 4.320 0.055 0.000 0.213 506 A C 1.148 178.691 177.584 -0.067 0.000 1.209 506 A CA 1.033 53.044 52.037 -0.043 0.000 0.910 506 A CB -0.727 18.142 19.000 -0.218 0.000 0.946 506 A HN 2.087 nan 8.150 nan 0.000 0.497 507 G N 0.801 109.562 108.800 -0.066 0.000 2.642 507 G HA2 -0.122 3.871 3.960 0.055 0.000 0.231 507 G HA3 -0.122 3.871 3.960 0.055 0.000 0.231 507 G C -0.198 174.651 174.900 -0.085 0.000 1.338 507 G CA 0.250 45.316 45.100 -0.057 0.000 0.883 507 G HN 0.987 nan 8.290 nan 0.000 0.570 508 D N -0.543 119.821 120.400 -0.060 0.000 2.430 508 D HA 0.316 4.989 4.640 0.055 0.000 0.285 508 D C 1.646 177.914 176.300 -0.054 0.000 1.210 508 D CA 0.558 54.523 54.000 -0.058 0.000 1.080 508 D CB -0.186 40.590 40.800 -0.040 0.000 1.134 508 D HN 0.630 nan 8.370 nan 0.000 0.562 509 D N -1.428 118.950 120.400 -0.037 0.000 2.310 509 D HA -0.196 4.477 4.640 0.055 0.000 0.212 509 D C 1.004 177.291 176.300 -0.021 0.000 0.965 509 D CA 0.850 54.834 54.000 -0.027 0.000 0.879 509 D CB -0.113 40.679 40.800 -0.013 0.000 0.921 509 D HN 0.477 nan 8.370 nan 0.000 0.510 510 Q N -0.481 119.307 119.800 -0.020 0.000 2.247 510 Q HA 0.257 4.629 4.340 0.055 0.000 0.211 510 Q C 0.924 176.915 176.000 -0.015 0.000 0.861 510 Q CA 0.343 56.138 55.803 -0.014 0.000 0.949 510 Q CB 1.238 29.969 28.738 -0.012 0.000 1.115 510 Q HN 0.472 nan 8.270 nan 0.000 0.507 511 G N 1.319 110.105 108.800 -0.023 0.000 2.143 511 G HA2 -0.260 3.733 3.960 0.055 0.000 0.249 511 G HA3 -0.260 3.733 3.960 0.055 0.000 0.249 511 G C 0.101 174.991 174.900 -0.017 0.000 0.981 511 G CA -0.003 45.085 45.100 -0.020 0.000 0.665 511 G HN 0.239 nan 8.290 nan 0.000 0.528 512 L N -0.245 120.966 121.223 -0.020 0.000 2.421 512 L HA 0.518 4.891 4.340 0.055 0.000 0.263 512 L C 0.929 177.785 176.870 -0.023 0.000 1.122 512 L CA -0.111 54.719 54.840 -0.018 0.000 0.804 512 L CB 0.760 42.809 42.059 -0.018 0.000 1.150 512 L HN 0.100 nan 8.230 nan 0.000 0.457 513 D N 0.450 120.838 120.400 -0.021 0.000 3.017 513 D HA -0.167 4.506 4.640 0.055 0.000 0.220 513 D C 0.298 176.586 176.300 -0.020 0.000 1.141 513 D CA 0.858 54.843 54.000 -0.026 0.000 0.848 513 D CB -0.534 40.243 40.800 -0.038 0.000 1.102 513 D HN 0.480 nan 8.370 nan 0.000 0.427 514 K N 0.058 120.453 120.400 -0.009 0.000 2.437 514 K HA 0.097 4.450 4.320 0.055 0.000 0.277 514 K C 0.840 177.449 176.600 0.016 0.000 1.073 514 K CA 0.863 57.153 56.287 0.005 0.000 1.105 514 K CB 0.012 32.520 32.500 0.014 0.000 0.881 514 K HN 0.512 nan 8.250 nan 0.000 0.475 515 c N 2.515 121.134 118.600 0.031 0.000 4.552 515 c HA -0.173 4.430 4.570 0.055 0.000 0.268 515 c C 0.402 174.509 174.090 0.028 0.000 1.288 515 c CA 0.269 56.628 56.329 0.049 0.000 1.776 515 c CB -2.521 40.018 42.510 0.049 0.000 1.415 515 c HN 0.681 nan 8.230 nan 0.000 0.729 516 V N -0.424 119.487 119.914 -0.005 0.000 2.637 516 V HA 0.505 4.658 4.120 0.055 0.000 0.296 516 V C -1.255 174.797 176.094 -0.070 0.000 1.046 516 V CA -0.696 61.579 62.300 -0.043 0.000 1.066 516 V CB 0.761 32.538 31.823 -0.075 0.000 0.968 516 V HN 0.404 nan 8.190 nan 0.000 0.483 517 P HA 0.279 nan 4.420 nan 0.000 0.219 517 P C -1.036 175.921 177.300 -0.571 0.000 1.832 517 P CA 0.127 63.163 63.100 -0.105 0.000 1.014 517 P CB -0.465 31.295 31.700 0.101 0.000 1.939 518 N N -1.298 116.876 118.700 -0.878 0.000 2.825 518 N HA 0.121 4.894 4.740 0.055 0.000 0.253 518 N C 0.437 175.478 175.510 -0.782 0.000 1.426 518 N CA -0.808 51.676 53.050 -0.943 0.000 0.851 518 N CB 0.127 38.377 38.487 -0.395 0.000 1.470 518 N HN -0.181 nan 8.380 nan 0.000 0.517 519 S N -0.975 114.490 115.700 -0.392 0.000 2.603 519 S HA -0.021 4.482 4.470 0.055 0.000 0.229 519 S C 0.871 175.456 174.600 -0.026 0.000 0.972 519 S CA 0.271 58.454 58.200 -0.029 0.000 0.935 519 S CB -0.504 62.759 63.200 0.106 0.000 0.769 519 S HN 0.569 nan 8.310 nan 0.000 0.536 520 K N 0.876 121.223 120.400 -0.089 0.000 2.148 520 K HA -0.007 4.345 4.320 0.055 0.000 0.204 520 K C 0.795 177.363 176.600 -0.052 0.000 1.050 520 K CA 0.959 57.211 56.287 -0.058 0.000 0.942 520 K CB -0.119 32.341 32.500 -0.067 0.000 0.724 520 K HN 0.464 nan 8.250 nan 0.000 0.446 521 E N 2.324 122.494 120.200 -0.049 0.000 2.328 521 E HA -0.075 4.308 4.350 0.055 0.000 0.265 521 E C 0.707 177.289 176.600 -0.030 0.000 1.057 521 E CA 0.290 56.677 56.400 -0.022 0.000 0.916 521 E CB 0.994 30.720 29.700 0.042 0.000 0.993 521 E HN 0.023 nan 8.360 nan 0.000 0.446 522 K N 3.797 124.091 120.400 -0.176 0.000 2.127 522 K HA -0.223 4.130 4.320 0.055 0.000 0.208 522 K C 0.139 176.556 176.600 -0.304 0.000 1.047 522 K CA 1.486 57.573 56.287 -0.334 0.000 0.927 522 K CB -0.117 32.007 32.500 -0.627 0.000 0.716 522 K HN 0.614 nan 8.250 nan 0.000 0.450 523 Y N -0.572 119.736 120.300 0.012 0.000 2.683 523 Y HA 0.145 4.730 4.550 0.058 0.000 0.297 523 Y C -0.299 175.646 175.900 0.074 0.000 1.147 523 Y CA -1.140 56.957 58.100 -0.004 0.000 1.274 523 Y CB -0.706 37.739 38.460 -0.024 0.000 1.143 523 Y HN 0.052 nan 8.280 nan 0.000 0.527 524 Y N 1.031 121.391 120.300 0.099 0.000 2.309 524 Y HA 0.527 5.112 4.550 0.058 0.000 0.327 524 Y C 0.864 176.819 175.900 0.093 0.000 1.172 524 Y CA 0.493 58.647 58.100 0.088 0.000 1.280 524 Y CB 0.430 38.924 38.460 0.056 0.000 1.234 524 Y HN 0.398 nan 8.280 nan 0.000 0.512 525 G N 3.654 111.955 108.800 -0.832 0.000 2.757 525 G HA2 -0.320 3.673 3.960 0.055 0.000 0.638 525 G HA3 -0.320 3.673 3.960 0.055 0.000 0.638 525 G C -0.288 174.474 174.900 -0.230 0.000 1.344 525 G CA -0.075 44.599 45.100 -0.710 0.000 0.855 525 G HN 0.746 nan 8.290 nan 0.000 0.537 526 Y N 0.268 120.531 120.300 -0.061 0.000 2.081 526 Y HA -0.141 4.441 4.550 0.053 0.000 0.280 526 Y C 3.473 179.430 175.900 0.094 0.000 1.163 526 Y CA 2.752 60.863 58.100 0.018 0.000 1.135 526 Y CB -1.046 37.408 38.460 -0.009 0.000 0.970 526 Y HN 0.621 nan 8.280 nan 0.000 0.498 527 T N -0.652 114.084 114.554 0.303 0.000 2.777 527 T HA -0.130 4.253 4.350 0.055 0.000 0.266 527 T C 2.242 177.081 174.700 0.231 0.000 1.040 527 T CA 1.365 63.670 62.100 0.341 0.000 1.141 527 T CB -0.955 68.124 68.868 0.351 0.000 0.868 527 T HN 0.587 nan 8.240 nan 0.000 0.444 528 G N 1.118 110.006 108.800 0.146 0.000 2.421 528 G HA2 -0.040 3.953 3.960 0.055 0.000 0.216 528 G HA3 -0.040 3.953 3.960 0.055 0.000 0.216 528 G C 1.840 176.802 174.900 0.104 0.000 1.171 528 G CA 0.857 46.022 45.100 0.108 0.000 0.775 528 G HN 0.567 nan 8.290 nan 0.000 0.543 529 A N 0.221 123.096 122.820 0.091 0.000 1.933 529 A HA 0.061 4.414 4.320 0.055 0.000 0.218 529 A C 2.164 179.767 177.584 0.032 0.000 1.175 529 A CA 1.571 53.637 52.037 0.048 0.000 0.628 529 A CB -0.512 18.537 19.000 0.082 0.000 0.814 529 A HN 0.393 nan 8.150 nan 0.000 0.444 530 F N 0.367 120.301 119.950 -0.026 0.000 2.259 530 F HA -0.027 4.529 4.527 0.047 0.000 0.298 530 F C 2.256 178.007 175.800 -0.083 0.000 1.088 530 F CA 1.453 59.436 58.000 -0.029 0.000 1.358 530 F CB -0.263 38.766 39.000 0.048 0.000 1.040 530 F HN 0.189 nan 8.300 nan 0.000 0.505 531 R N -0.480 119.793 120.500 -0.378 0.000 2.081 531 R HA -0.212 4.161 4.340 0.055 0.000 0.235 531 R C 2.621 178.620 176.300 -0.502 0.000 1.131 531 R CA 1.611 57.231 56.100 -0.800 0.000 0.960 531 R CB -1.196 28.396 30.300 -1.180 0.000 0.856 531 R HN 0.523 nan 8.270 nan 0.000 0.436 532 c N 0.697 118.978 118.600 -0.531 0.000 2.413 532 c HA -0.113 4.490 4.570 0.055 0.000 0.276 532 c C 2.569 176.376 174.090 -0.472 0.000 1.248 532 c CA 0.892 56.721 56.329 -0.834 0.000 1.742 532 c CB -1.109 40.905 42.510 -0.828 0.000 2.017 532 c HN 0.625 nan 8.230 nan 0.000 0.481 533 L N 2.134 123.146 121.223 -0.350 0.000 2.005 533 L HA 0.144 4.517 4.340 0.055 0.000 0.207 533 L C 2.699 179.455 176.870 -0.189 0.000 1.072 533 L CA 2.620 57.318 54.840 -0.236 0.000 0.744 533 L CB -1.066 40.890 42.059 -0.171 0.000 0.895 533 L HN 0.328 nan 8.230 nan 0.000 0.433 534 A N -1.003 121.655 122.820 -0.271 0.000 1.972 534 A HA -0.200 4.153 4.320 0.055 0.000 0.219 534 A C 2.086 179.647 177.584 -0.037 0.000 1.169 534 A CA 1.790 53.773 52.037 -0.090 0.000 0.635 534 A CB -0.616 18.340 19.000 -0.074 0.000 0.810 534 A HN 0.646 nan 8.150 nan 0.000 0.446 535 E N -0.309 119.833 120.200 -0.096 0.000 2.476 535 E HA 0.013 4.396 4.350 0.055 0.000 0.191 535 E C -0.577 175.979 176.600 -0.074 0.000 1.064 535 E CA 0.156 56.526 56.400 -0.050 0.000 0.866 535 E CB 0.055 29.729 29.700 -0.042 0.000 0.952 535 E HN 0.459 nan 8.360 nan 0.000 0.492 536 D N -0.318 120.018 120.400 -0.106 0.000 2.837 536 D HA -0.175 4.497 4.640 0.055 0.000 0.230 536 D C 0.976 177.209 176.300 -0.113 0.000 1.152 536 D CA 0.409 54.348 54.000 -0.101 0.000 0.736 536 D CB -1.380 39.379 40.800 -0.068 0.000 1.084 536 D HN 0.150 nan 8.370 nan 0.000 0.429 537 V N -0.615 119.194 119.914 -0.176 0.000 2.379 537 V HA 0.024 4.177 4.120 0.055 0.000 0.245 537 V C 1.784 177.781 176.094 -0.163 0.000 1.044 537 V CA 2.003 64.196 62.300 -0.178 0.000 1.036 537 V CB 0.112 31.743 31.823 -0.320 0.000 0.664 537 V HN 0.397 nan 8.190 nan 0.000 0.453 538 G N -1.451 107.228 108.800 -0.202 0.000 2.568 538 G HA2 0.394 4.387 3.960 0.055 0.000 0.313 538 G HA3 0.394 4.387 3.960 0.055 0.000 0.313 538 G C -0.280 174.536 174.900 -0.139 0.000 1.227 538 G CA -0.185 44.816 45.100 -0.165 0.000 0.979 538 G HN 0.096 nan 8.290 nan 0.000 0.486 539 D N -1.302 119.027 120.400 -0.118 0.000 2.271 539 D HA 0.034 4.707 4.640 0.055 0.000 0.206 539 D C 0.529 176.760 176.300 -0.114 0.000 0.967 539 D CA 0.829 54.776 54.000 -0.088 0.000 0.867 539 D CB 1.212 41.986 40.800 -0.043 0.000 0.960 539 D HN 0.122 nan 8.370 nan 0.000 0.509 540 V N 0.001 119.790 119.914 -0.208 0.000 2.841 540 V HA 0.678 4.831 4.120 0.055 0.000 0.310 540 V C -1.713 174.096 176.094 -0.474 0.000 1.090 540 V CA -0.765 61.339 62.300 -0.327 0.000 0.930 540 V CB 1.979 33.568 31.823 -0.390 0.000 1.014 540 V HN 0.050 nan 8.190 nan 0.000 0.425 541 A N 5.659 128.229 122.820 -0.416 0.000 2.331 541 A HA 0.883 5.235 4.320 0.055 0.000 0.320 541 A C -1.342 176.011 177.584 -0.385 0.000 1.138 541 A CA -0.389 51.449 52.037 -0.333 0.000 0.790 541 A CB 0.992 19.957 19.000 -0.059 0.000 1.206 541 A HN 0.735 nan 8.150 nan 0.000 0.470 542 F N 2.630 122.553 119.950 -0.043 0.000 2.334 542 F HA 0.520 5.078 4.527 0.052 0.000 0.367 542 F C 0.621 176.492 175.800 0.117 0.000 1.115 542 F CA -0.176 57.849 58.000 0.042 0.000 1.116 542 F CB 1.517 40.513 39.000 -0.007 0.000 1.230 542 F HN 0.560 nan 8.300 nan 0.000 0.484 543 V N 0.100 120.193 119.914 0.298 0.000 3.089 543 V HA 0.663 4.815 4.120 0.055 0.000 0.312 543 V C -0.994 175.266 176.094 0.276 0.000 1.433 543 V CA -1.411 61.079 62.300 0.317 0.000 1.025 543 V CB 1.918 33.879 31.823 0.229 0.000 1.077 543 V HN 0.508 nan 8.190 nan 0.000 0.478 544 K N -0.300 120.189 120.400 0.148 0.000 2.238 544 K HA 0.518 4.871 4.320 0.055 0.000 0.239 544 K C 0.623 177.208 176.600 -0.023 0.000 0.987 544 K CA -0.024 56.302 56.287 0.066 0.000 0.857 544 K CB 1.721 34.162 32.500 -0.098 0.000 1.154 544 K HN 0.666 nan 8.250 nan 0.000 0.439 545 N N 1.008 119.716 118.700 0.014 0.000 2.061 545 N HA -0.242 4.530 4.740 0.055 0.000 0.193 545 N C 0.604 176.136 175.510 0.035 0.000 1.030 545 N CA 2.477 55.553 53.050 0.043 0.000 0.856 545 N CB -0.249 38.257 38.487 0.032 0.000 1.023 545 N HN 0.715 nan 8.380 nan 0.000 0.424 546 D N -1.399 118.944 120.400 -0.095 0.000 2.182 546 D HA -0.113 4.559 4.640 0.055 0.000 0.201 546 D C 1.661 177.885 176.300 -0.125 0.000 0.986 546 D CA 1.587 55.512 54.000 -0.125 0.000 0.847 546 D CB -0.355 40.300 40.800 -0.243 0.000 0.942 546 D HN 0.328 nan 8.370 nan 0.000 0.467 547 T N 0.075 114.488 114.554 -0.235 0.000 2.684 547 T HA -0.146 4.237 4.350 0.055 0.000 0.267 547 T C 2.208 176.606 174.700 -0.504 0.000 1.036 547 T CA 0.906 62.830 62.100 -0.293 0.000 1.148 547 T CB -0.442 68.278 68.868 -0.246 0.000 0.863 547 T HN 0.010 nan 8.240 nan 0.000 0.436 548 V N -0.070 119.484 119.914 -0.599 0.000 2.287 548 V HA -0.209 3.943 4.120 0.055 0.000 0.248 548 V C 2.171 177.936 176.094 -0.549 0.000 1.053 548 V CA 1.630 63.402 62.300 -0.879 0.000 1.027 548 V CB -0.892 30.572 31.823 -0.599 0.000 0.646 548 V HN 0.570 nan 8.190 nan 0.000 0.447 549 W N 0.388 121.501 121.300 -0.312 0.000 2.388 549 W HA -0.075 4.609 4.660 0.039 0.000 0.294 549 W C 2.533 178.951 176.519 -0.168 0.000 1.212 549 W CA 1.299 58.530 57.345 -0.189 0.000 1.271 549 W CB -0.417 28.956 29.460 -0.145 0.000 1.126 549 W HN 0.251 nan 8.180 nan 0.000 0.535 550 E N -0.480 119.733 120.200 0.022 0.000 2.347 550 E HA -0.091 4.292 4.350 0.055 0.000 0.196 550 E C 0.906 177.472 176.600 -0.055 0.000 1.008 550 E CA 0.649 57.037 56.400 -0.019 0.000 0.852 550 E CB -0.221 29.453 29.700 -0.043 0.000 0.783 550 E HN 0.305 nan 8.360 nan 0.000 0.505 551 N N 0.866 119.500 118.700 -0.110 0.000 2.282 551 N HA 0.037 4.809 4.740 0.055 0.000 0.240 551 N C -0.464 175.034 175.510 -0.019 0.000 1.182 551 N CA 0.266 53.282 53.050 -0.056 0.000 0.874 551 N CB 1.274 39.840 38.487 0.132 0.000 1.126 551 N HN 0.073 nan 8.380 nan 0.000 0.516 552 T N -2.972 111.545 114.554 -0.061 0.000 2.841 552 T HA 0.347 4.730 4.350 0.055 0.000 0.296 552 T C -0.016 174.660 174.700 -0.040 0.000 1.166 552 T CA -0.597 61.488 62.100 -0.025 0.000 1.007 552 T CB 1.640 70.472 68.868 -0.060 0.000 1.253 552 T HN -0.054 nan 8.240 nan 0.000 0.511 553 N N 0.174 118.862 118.700 -0.021 0.000 2.727 553 N HA -0.133 4.640 4.740 0.055 0.000 0.249 553 N C 1.090 176.590 175.510 -0.017 0.000 1.048 553 N CA 2.041 55.079 53.050 -0.020 0.000 0.714 553 N CB -1.543 36.926 38.487 -0.030 0.000 0.959 553 N HN 1.788 nan 8.380 nan 0.000 0.544 554 G N -1.345 107.439 108.800 -0.028 0.000 2.184 554 G HA2 -0.370 3.623 3.960 0.055 0.000 0.264 554 G HA3 -0.370 3.623 3.960 0.055 0.000 0.264 554 G C 0.757 175.636 174.900 -0.035 0.000 0.975 554 G CA 0.523 45.604 45.100 -0.032 0.000 0.642 554 G HN 0.465 nan 8.290 nan 0.000 0.536 555 E N 0.096 120.275 120.200 -0.035 0.000 2.274 555 E HA 0.003 4.386 4.350 0.055 0.000 0.194 555 E C 2.349 178.919 176.600 -0.050 0.000 0.996 555 E CA 1.201 57.584 56.400 -0.028 0.000 0.840 555 E CB 0.097 29.793 29.700 -0.007 0.000 0.772 555 E HN 0.566 nan 8.360 nan 0.000 0.491 556 S N -0.542 115.104 115.700 -0.089 0.000 2.517 556 S HA -0.072 4.430 4.470 0.055 0.000 0.228 556 S C 1.461 175.991 174.600 -0.117 0.000 1.060 556 S CA 2.225 60.353 58.200 -0.120 0.000 0.937 556 S CB 0.047 63.115 63.200 -0.219 0.000 0.840 556 S HN 0.328 nan 8.310 nan 0.000 0.546 557 T N -0.813 113.662 114.554 -0.133 0.000 8.650 557 T HA -0.215 4.168 4.350 0.055 0.000 0.321 557 T C 0.351 174.973 174.700 -0.129 0.000 2.013 557 T CA 1.413 63.450 62.100 -0.104 0.000 3.192 557 T CB -2.764 66.069 68.868 -0.058 0.000 2.061 557 T HN 1.424 nan 8.240 nan 0.000 1.035 558 A N 2.548 125.250 122.820 -0.197 0.000 2.531 558 A HA 0.425 4.778 4.320 0.055 0.000 0.236 558 A C 1.538 178.959 177.584 -0.273 0.000 1.062 558 A CA 0.521 52.428 52.037 -0.217 0.000 0.760 558 A CB 0.143 18.964 19.000 -0.298 0.000 0.995 558 A HN 0.678 nan 8.150 nan 0.000 0.501 559 D N 2.220 122.567 120.400 -0.088 0.000 2.149 559 D HA -0.223 4.450 4.640 0.055 0.000 0.198 559 D C 1.515 177.824 176.300 0.015 0.000 0.990 559 D CA 1.825 55.820 54.000 -0.008 0.000 0.839 559 D CB -0.421 40.429 40.800 0.083 0.000 0.948 559 D HN 0.943 nan 8.370 nan 0.000 0.460 560 W N 1.341 122.672 121.300 0.051 0.000 2.678 560 W HA 0.434 5.124 4.660 0.050 0.000 0.256 560 W C 1.389 177.944 176.519 0.060 0.000 1.280 560 W CA 0.571 57.948 57.345 0.053 0.000 1.345 560 W CB -0.356 29.141 29.460 0.062 0.000 1.118 560 W HN 0.024 nan 8.180 nan 0.000 0.629 561 A N 0.728 123.138 122.820 -0.684 0.000 2.229 561 A HA 0.091 4.444 4.320 0.055 0.000 0.211 561 A C 2.011 179.436 177.584 -0.265 0.000 1.193 561 A CA -0.000 51.660 52.037 -0.628 0.000 0.879 561 A CB -0.284 18.012 19.000 -1.174 0.000 0.911 561 A HN 0.073 nan 8.150 nan 0.000 0.492 562 K N 0.373 120.647 120.400 -0.210 0.000 2.090 562 K HA -0.224 4.129 4.320 0.055 0.000 0.218 562 K C 0.459 177.028 176.600 -0.052 0.000 1.055 562 K CA 1.860 58.085 56.287 -0.104 0.000 0.941 562 K CB -0.107 32.356 32.500 -0.063 0.000 0.722 562 K HN 0.384 nan 8.250 nan 0.000 0.458 563 N N 0.219 118.906 118.700 -0.022 0.000 2.234 563 N HA 0.129 4.902 4.740 0.055 0.000 0.227 563 N C -0.552 174.979 175.510 0.036 0.000 1.151 563 N CA 0.061 53.115 53.050 0.006 0.000 0.865 563 N CB 0.490 38.985 38.487 0.012 0.000 1.066 563 N HN 0.073 nan 8.380 nan 0.000 0.515 564 L N 0.815 122.076 121.223 0.063 0.000 2.326 564 L HA 0.314 4.687 4.340 0.055 0.000 0.278 564 L C 0.660 177.614 176.870 0.140 0.000 1.092 564 L CA -0.211 54.729 54.840 0.166 0.000 0.810 564 L CB 0.795 43.036 42.059 0.302 0.000 1.153 564 L HN -0.269 nan 8.230 nan 0.000 0.439 565 K N 2.868 123.362 120.400 0.157 0.000 2.292 565 K HA 0.315 4.668 4.320 0.055 0.000 0.257 565 K C 0.619 177.314 176.600 0.160 0.000 0.940 565 K CA -0.576 55.762 56.287 0.085 0.000 0.811 565 K CB 1.840 34.354 32.500 0.024 0.000 1.120 565 K HN 0.459 nan 8.250 nan 0.000 0.428 566 R N 1.220 121.747 120.500 0.045 0.000 2.133 566 R HA -0.147 4.226 4.340 0.055 0.000 0.247 566 R C 1.218 177.557 176.300 0.066 0.000 1.151 566 R CA 1.612 57.705 56.100 -0.011 0.000 0.971 566 R CB 0.183 30.298 30.300 -0.308 0.000 0.866 566 R HN 0.589 nan 8.270 nan 0.000 0.447 567 E N 0.411 120.616 120.200 0.007 0.000 2.338 567 E HA -0.144 4.239 4.350 0.055 0.000 0.197 567 E C 0.634 177.218 176.600 -0.027 0.000 1.007 567 E CA 0.870 57.266 56.400 -0.007 0.000 0.849 567 E CB -0.026 29.662 29.700 -0.021 0.000 0.774 567 E HN 0.289 nan 8.360 nan 0.000 0.506 568 D N -0.786 119.577 120.400 -0.061 0.000 2.363 568 D HA 0.008 4.681 4.640 0.055 0.000 0.226 568 D C -0.263 175.742 176.300 -0.493 0.000 1.020 568 D CA 0.357 54.187 54.000 -0.284 0.000 0.892 568 D CB -0.080 40.487 40.800 -0.389 0.000 0.900 568 D HN 0.037 nan 8.370 nan 0.000 0.531 569 F N 0.033 119.982 119.950 -0.002 0.000 2.561 569 F HA 0.501 5.051 4.527 0.038 0.000 0.321 569 F C 0.661 176.465 175.800 0.008 0.000 1.065 569 F CA -1.007 57.006 58.000 0.021 0.000 0.934 569 F CB 1.614 40.656 39.000 0.070 0.000 1.215 569 F HN -0.523 nan 8.300 nan 0.000 0.471 570 R N 1.916 122.546 120.500 0.217 0.000 2.686 570 R HA 0.559 4.932 4.340 0.055 0.000 0.283 570 R C -1.298 175.088 176.300 0.145 0.000 0.978 570 R CA -0.924 55.258 56.100 0.137 0.000 0.897 570 R CB 2.227 32.580 30.300 0.088 0.000 1.192 570 R HN 0.629 nan 8.270 nan 0.000 0.457 571 L N 3.418 124.713 121.223 0.120 0.000 2.350 571 L HA 0.448 4.821 4.340 0.055 0.000 0.275 571 L C 0.184 177.126 176.870 0.119 0.000 1.099 571 L CA -0.611 54.300 54.840 0.118 0.000 0.808 571 L CB 0.555 42.680 42.059 0.110 0.000 1.149 571 L HN 0.271 nan 8.230 nan 0.000 0.442 572 L N 2.644 123.957 121.223 0.150 0.000 2.264 572 L HA 0.369 4.742 4.340 0.055 0.000 0.289 572 L C -0.364 176.589 176.870 0.138 0.000 1.044 572 L CA -0.502 54.452 54.840 0.189 0.000 0.807 572 L CB 1.210 43.458 42.059 0.314 0.000 1.192 572 L HN 0.678 nan 8.230 nan 0.000 0.425 573 c N 2.964 121.610 118.600 0.078 0.000 2.351 573 c HA 0.297 4.899 4.570 0.055 0.000 0.359 573 c C 1.918 175.945 174.090 -0.105 0.000 1.193 573 c CA -0.798 55.510 56.329 -0.036 0.000 2.270 573 c CB 1.169 43.657 42.510 -0.037 0.000 2.369 573 c HN 0.821 nan 8.230 nan 0.000 0.553 574 L N 1.414 122.472 121.223 -0.275 0.000 2.376 574 L HA -0.079 4.294 4.340 0.055 0.000 0.219 574 L C 1.822 178.581 176.870 -0.185 0.000 1.133 574 L CA 1.180 55.761 54.840 -0.431 0.000 0.816 574 L CB -0.403 41.368 42.059 -0.479 0.000 0.933 574 L HN 0.817 nan 8.230 nan 0.000 0.449 575 D N -0.595 119.750 120.400 -0.093 0.000 2.324 575 D HA 0.020 4.692 4.640 0.055 0.000 0.235 575 D C 1.442 177.764 176.300 0.037 0.000 1.095 575 D CA 0.709 54.695 54.000 -0.024 0.000 0.871 575 D CB 0.064 40.847 40.800 -0.029 0.000 0.906 575 D HN 0.224 nan 8.370 nan 0.000 0.522 576 G N 0.005 108.858 108.800 0.089 0.000 2.176 576 G HA2 -0.291 3.702 3.960 0.055 0.000 0.253 576 G HA3 -0.291 3.702 3.960 0.055 0.000 0.253 576 G C 0.560 175.519 174.900 0.099 0.000 0.979 576 G CA 0.658 45.836 45.100 0.130 0.000 0.641 576 G HN 0.792 nan 8.290 nan 0.000 0.530 577 T N -1.905 112.690 114.554 0.069 0.000 2.862 577 T HA 0.762 5.145 4.350 0.055 0.000 0.276 577 T C 0.164 174.907 174.700 0.072 0.000 0.974 577 T CA -0.424 61.710 62.100 0.058 0.000 0.966 577 T CB 1.933 70.822 68.868 0.034 0.000 1.072 577 T HN 0.464 nan 8.240 nan 0.000 0.538 578 R N 0.169 120.706 120.500 0.062 0.000 2.686 578 R HA 0.658 5.031 4.340 0.055 0.000 0.286 578 R C -0.645 175.689 176.300 0.056 0.000 0.969 578 R CA -0.850 55.291 56.100 0.068 0.000 0.898 578 R CB 2.071 32.409 30.300 0.064 0.000 1.183 578 R HN 0.600 nan 8.270 nan 0.000 0.456 579 K N 2.047 122.484 120.400 0.062 0.000 2.477 579 K HA 0.450 4.803 4.320 0.055 0.000 0.255 579 K C -2.718 173.922 176.600 0.068 0.000 0.952 579 K CA -2.218 54.103 56.287 0.058 0.000 0.826 579 K CB 2.391 34.922 32.500 0.053 0.000 1.331 579 K HN 0.255 nan 8.250 nan 0.000 0.437 580 P HA -0.099 nan 4.420 nan 0.000 0.269 580 P C 0.892 178.245 177.300 0.087 0.000 1.217 580 P CA -0.291 62.847 63.100 0.064 0.000 0.783 580 P CB 0.461 32.194 31.700 0.054 0.000 0.898 581 V N -0.400 119.553 119.914 0.065 0.000 3.078 581 V HA -0.169 3.984 4.120 0.055 0.000 0.265 581 V C 1.510 177.766 176.094 0.271 0.000 1.122 581 V CA 2.219 64.575 62.300 0.092 0.000 1.141 581 V CB -2.155 29.606 31.823 -0.103 0.000 0.735 581 V HN 0.644 nan 8.190 nan 0.000 0.498 582 T N -2.264 112.442 114.554 0.253 0.000 3.072 582 T HA -0.001 4.382 4.350 0.055 0.000 0.266 582 T C 1.221 176.050 174.700 0.215 0.000 1.127 582 T CA 1.295 63.608 62.100 0.357 0.000 1.107 582 T CB -0.292 68.725 68.868 0.248 0.000 0.910 582 T HN 0.515 nan 8.240 nan 0.000 0.513 583 E N 0.304 120.602 120.200 0.162 0.000 2.496 583 E HA 0.603 4.986 4.350 0.055 0.000 0.202 583 E C 1.647 178.317 176.600 0.118 0.000 1.021 583 E CA -0.003 56.464 56.400 0.111 0.000 1.015 583 E CB -0.235 29.514 29.700 0.081 0.000 1.102 583 E HN 0.532 nan 8.360 nan 0.000 0.452 584 A N 0.064 122.974 122.820 0.149 0.000 2.070 584 A HA -0.233 4.120 4.320 0.055 0.000 0.220 584 A C 1.996 179.720 177.584 0.232 0.000 1.159 584 A CA 1.199 53.337 52.037 0.168 0.000 0.656 584 A CB -0.219 18.875 19.000 0.157 0.000 0.800 584 A HN 0.325 nan 8.150 nan 0.000 0.453 585 Q N 0.119 120.011 119.800 0.154 0.000 2.291 585 Q HA -0.119 4.254 4.340 0.055 0.000 0.205 585 Q C 1.627 177.750 176.000 0.205 0.000 0.970 585 Q CA 1.613 57.516 55.803 0.167 0.000 0.876 585 Q CB -0.039 28.736 28.738 0.061 0.000 0.935 585 Q HN 0.774 nan 8.270 nan 0.000 0.455 586 S N -2.584 113.176 115.700 0.099 0.000 2.603 586 S HA 0.170 4.673 4.470 0.055 0.000 0.232 586 S C 0.196 174.734 174.600 -0.103 0.000 1.016 586 S CA -0.513 57.678 58.200 -0.015 0.000 0.976 586 S CB 0.707 63.906 63.200 -0.003 0.000 0.921 586 S HN 0.288 nan 8.310 nan 0.000 0.516 587 c N 4.437 123.002 118.600 -0.060 0.000 3.517 587 c HA 0.536 5.139 4.570 0.055 0.000 0.202 587 c C -0.468 173.611 174.090 -0.019 0.000 1.370 587 c CA -0.469 55.815 56.329 -0.075 0.000 1.308 587 c CB -1.181 41.335 42.510 0.011 0.000 1.840 587 c HN 0.734 nan 8.230 nan 0.000 0.525 588 H N 0.532 119.587 119.070 -0.025 0.000 2.907 588 H HA 0.481 5.074 4.556 0.061 0.000 0.361 588 H C -0.073 175.212 175.328 -0.072 0.000 1.194 588 H CA -0.870 55.165 56.048 -0.022 0.000 1.152 588 H CB 0.973 30.724 29.762 -0.018 0.000 1.867 588 H HN 0.277 nan 8.280 nan 0.000 0.561 589 L N -0.145 121.135 121.223 0.095 0.000 2.354 589 L HA 0.444 4.817 4.340 0.055 0.000 0.212 589 L C 0.808 177.690 176.870 0.020 0.000 1.091 589 L CA 0.803 55.620 54.840 -0.038 0.000 0.828 589 L CB 0.207 42.252 42.059 -0.023 0.000 0.973 589 L HN 0.787 nan 8.230 nan 0.000 0.461 590 A N -0.481 122.410 122.820 0.120 0.000 2.549 590 A HA 0.471 4.824 4.320 0.055 0.000 0.291 590 A C -1.551 175.986 177.584 -0.078 0.000 1.034 590 A CA -0.403 51.655 52.037 0.036 0.000 0.655 590 A CB 1.125 20.084 19.000 -0.068 0.000 1.299 590 A HN -0.202 nan 8.150 nan 0.000 0.427 591 V N 0.655 120.462 119.914 -0.179 0.000 2.439 591 V HA 0.814 4.967 4.120 0.055 0.000 0.282 591 V C 0.343 176.196 176.094 -0.403 0.000 1.039 591 V CA 0.313 62.429 62.300 -0.307 0.000 0.913 591 V CB 0.823 32.471 31.823 -0.291 0.000 0.983 591 V HN 2.204 nan 8.190 nan 0.000 0.460 592 A N 8.186 130.636 122.820 -0.617 0.000 2.312 592 A HA 0.921 5.273 4.320 0.055 0.000 0.328 592 A C -2.605 174.562 177.584 -0.695 0.000 1.158 592 A CA -1.958 49.583 52.037 -0.826 0.000 0.821 592 A CB 0.925 19.191 19.000 -1.224 0.000 1.170 592 A HN 0.816 nan 8.150 nan 0.000 0.490 593 P HA 0.088 nan 4.420 nan 0.000 0.271 593 P C -0.565 176.763 177.300 0.048 0.000 1.218 593 P CA -0.407 62.542 63.100 -0.251 0.000 0.780 593 P CB 0.435 31.986 31.700 -0.248 0.000 0.901 594 N N 1.102 119.926 118.700 0.206 0.000 2.416 594 N HA 0.001 4.774 4.740 0.055 0.000 0.246 594 N C 0.455 176.347 175.510 0.636 0.000 1.260 594 N CA 0.182 53.514 53.050 0.470 0.000 0.897 594 N CB -0.264 38.421 38.487 0.331 0.000 1.110 594 N HN 0.461 nan 8.380 nan 0.000 0.439 595 H N -0.102 119.224 119.070 0.427 0.000 2.972 595 H HA 0.272 4.861 4.556 0.054 0.000 0.343 595 H C -0.136 175.369 175.328 0.295 0.000 1.054 595 H CA -0.176 56.082 56.048 0.349 0.000 1.412 595 H CB 0.552 30.489 29.762 0.292 0.000 1.385 595 H HN 0.513 nan 8.280 nan 0.000 0.600 596 A N 2.827 125.848 122.820 0.335 0.000 2.549 596 A HA 0.383 4.736 4.320 0.055 0.000 0.297 596 A C -0.688 177.004 177.584 0.181 0.000 1.061 596 A CA -0.750 51.396 52.037 0.181 0.000 0.690 596 A CB 1.212 20.145 19.000 -0.111 0.000 1.287 596 A HN 0.452 nan 8.150 nan 0.000 0.402 597 V N 1.901 121.946 119.914 0.219 0.000 2.585 597 V HA 0.388 4.541 4.120 0.055 0.000 0.296 597 V C 0.576 176.717 176.094 0.079 0.000 1.035 597 V CA 0.277 62.709 62.300 0.220 0.000 1.084 597 V CB 0.653 32.704 31.823 0.379 0.000 0.953 597 V HN 1.188 nan 8.190 nan 0.000 0.483 598 V N 2.409 122.330 119.914 0.011 0.000 2.960 598 V HA 1.071 5.224 4.120 0.055 0.000 0.315 598 V C -0.290 175.771 176.094 -0.055 0.000 1.087 598 V CA -0.155 62.135 62.300 -0.017 0.000 0.982 598 V CB 2.117 33.929 31.823 -0.019 0.000 1.039 598 V HN 1.057 nan 8.190 nan 0.000 0.437 599 S N 2.291 117.972 115.700 -0.032 0.000 2.656 599 S HA 0.633 5.136 4.470 0.055 0.000 0.273 599 S C -0.634 173.952 174.600 -0.023 0.000 1.168 599 S CA -1.139 57.037 58.200 -0.040 0.000 0.817 599 S CB 1.691 64.888 63.200 -0.006 0.000 1.146 599 S HN 1.043 nan 8.310 nan 0.000 0.475 600 R N 0.761 121.246 120.500 -0.025 0.000 2.623 600 R HA 0.212 4.585 4.340 0.055 0.000 0.271 600 R C 1.600 177.905 176.300 0.008 0.000 1.043 600 R CA 0.586 56.678 56.100 -0.014 0.000 1.083 600 R CB 0.528 30.816 30.300 -0.020 0.000 0.974 600 R HN 0.817 nan 8.270 nan 0.000 0.436 601 S N 1.876 117.583 115.700 0.013 0.000 2.374 601 S HA -0.180 4.323 4.470 0.055 0.000 0.227 601 S C 1.234 175.853 174.600 0.031 0.000 1.037 601 S CA 2.024 60.239 58.200 0.026 0.000 1.024 601 S CB -0.150 63.066 63.200 0.027 0.000 0.861 601 S HN 0.795 nan 8.310 nan 0.000 0.456 602 D N -0.278 120.135 120.400 0.023 0.000 2.371 602 D HA -0.065 4.608 4.640 0.055 0.000 0.221 602 D C 1.450 177.771 176.300 0.036 0.000 0.986 602 D CA 0.429 54.443 54.000 0.025 0.000 0.899 602 D CB -0.255 40.552 40.800 0.012 0.000 0.902 602 D HN 0.409 nan 8.370 nan 0.000 0.530 603 R N -0.389 120.139 120.500 0.046 0.000 2.509 603 R HA 0.355 4.728 4.340 0.055 0.000 0.297 603 R C 1.800 178.165 176.300 0.110 0.000 0.951 603 R CA 0.448 56.596 56.100 0.079 0.000 1.103 603 R CB 0.483 30.823 30.300 0.066 0.000 1.283 603 R HN 0.131 nan 8.270 nan 0.000 0.534 604 A N 1.654 124.523 122.820 0.081 0.000 1.903 604 A HA -0.208 4.144 4.320 0.055 0.000 0.219 604 A C 2.293 179.939 177.584 0.103 0.000 1.191 604 A CA 2.214 54.300 52.037 0.083 0.000 0.638 604 A CB -0.430 18.608 19.000 0.064 0.000 0.823 604 A HN 0.311 nan 8.150 nan 0.000 0.451 605 A N -1.893 120.993 122.820 0.109 0.000 1.930 605 A HA -0.188 4.165 4.320 0.055 0.000 0.217 605 A C 2.136 179.809 177.584 0.148 0.000 1.175 605 A CA 1.689 53.793 52.037 0.113 0.000 0.627 605 A CB -0.848 18.211 19.000 0.099 0.000 0.815 605 A HN 0.797 nan 8.150 nan 0.000 0.443 606 H N -0.511 118.601 119.070 0.070 0.000 2.403 606 H HA -0.028 4.561 4.556 0.055 0.000 0.298 606 H C 1.948 177.339 175.328 0.106 0.000 1.059 606 H CA 1.632 57.728 56.048 0.081 0.000 1.363 606 H CB 0.238 30.043 29.762 0.072 0.000 1.410 606 H HN 0.240 nan 8.280 nan 0.000 0.528 607 V N 1.316 121.277 119.914 0.079 0.000 2.407 607 V HA -0.217 3.936 4.120 0.055 0.000 0.248 607 V C 2.469 178.623 176.094 0.100 0.000 1.055 607 V CA 2.139 64.485 62.300 0.077 0.000 1.049 607 V CB -0.524 31.383 31.823 0.139 0.000 0.662 607 V HN 0.469 nan 8.190 nan 0.000 0.455 608 E N 0.190 120.450 120.200 0.101 0.000 2.047 608 E HA -0.312 4.070 4.350 0.055 0.000 0.191 608 E C 2.328 178.983 176.600 0.093 0.000 0.987 608 E CA 1.659 58.126 56.400 0.111 0.000 0.799 608 E CB -0.163 29.595 29.700 0.097 0.000 0.752 608 E HN 0.735 nan 8.360 nan 0.000 0.449 609 Q N 0.421 120.256 119.800 0.058 0.000 2.061 609 Q HA -0.180 4.193 4.340 0.055 0.000 0.204 609 Q C 2.180 178.214 176.000 0.058 0.000 0.984 609 Q CA 2.233 58.065 55.803 0.049 0.000 0.846 609 Q CB -0.122 28.637 28.738 0.035 0.000 0.902 609 Q HN 0.245 nan 8.270 nan 0.000 0.421 610 V N 1.163 121.076 119.914 -0.001 0.000 2.343 610 V HA -0.262 3.890 4.120 0.055 0.000 0.247 610 V C 2.435 178.633 176.094 0.173 0.000 1.051 610 V CA 1.618 63.951 62.300 0.056 0.000 1.036 610 V CB -0.497 31.292 31.823 -0.056 0.000 0.654 610 V HN 0.411 nan 8.190 nan 0.000 0.451 611 L N -0.909 120.431 121.223 0.195 0.000 2.093 611 L HA -0.134 4.239 4.340 0.055 0.000 0.208 611 L C 2.395 179.370 176.870 0.175 0.000 1.085 611 L CA 1.270 56.259 54.840 0.248 0.000 0.755 611 L CB -0.401 41.840 42.059 0.303 0.000 0.904 611 L HN 0.312 nan 8.230 nan 0.000 0.435 612 L N -0.823 120.489 121.223 0.148 0.000 2.043 612 L HA -0.304 4.069 4.340 0.055 0.000 0.212 612 L C 2.671 179.616 176.870 0.125 0.000 1.075 612 L CA 1.508 56.418 54.840 0.117 0.000 0.752 612 L CB -0.738 41.382 42.059 0.102 0.000 0.891 612 L HN 0.363 nan 8.230 nan 0.000 0.432 613 H N -0.385 118.715 119.070 0.049 0.000 2.363 613 H HA -0.120 4.469 4.556 0.055 0.000 0.301 613 H C 2.321 177.666 175.328 0.028 0.000 1.074 613 H CA 1.299 57.363 56.048 0.027 0.000 1.354 613 H CB 0.119 29.898 29.762 0.028 0.000 1.397 613 H HN 0.170 nan 8.280 nan 0.000 0.516 614 Q N 0.377 120.177 119.800 -0.001 0.000 2.135 614 Q HA -0.217 4.156 4.340 0.055 0.000 0.204 614 Q C 2.296 178.265 176.000 -0.051 0.000 0.981 614 Q CA 1.965 57.810 55.803 0.070 0.000 0.856 614 Q CB -0.346 28.650 28.738 0.430 0.000 0.902 614 Q HN 0.871 nan 8.270 nan 0.000 0.425 615 Q N -0.720 119.034 119.800 -0.076 0.000 2.245 615 Q HA 0.085 4.458 4.340 0.055 0.000 0.201 615 Q C 1.879 177.782 176.000 -0.160 0.000 0.955 615 Q CA 1.043 56.756 55.803 -0.151 0.000 0.870 615 Q CB -0.173 28.537 28.738 -0.046 0.000 0.945 615 Q HN 0.211 nan 8.270 nan 0.000 0.461 616 A N 1.636 124.366 122.820 -0.150 0.000 1.933 616 A HA -0.072 4.281 4.320 0.055 0.000 0.218 616 A C 2.109 179.528 177.584 -0.275 0.000 1.175 616 A CA 1.175 53.119 52.037 -0.155 0.000 0.628 616 A CB -0.526 18.428 19.000 -0.078 0.000 0.814 616 A HN 0.415 nan 8.150 nan 0.000 0.444 617 L N -2.862 118.073 121.223 -0.481 0.000 2.095 617 L HA 0.024 4.396 4.340 0.055 0.000 0.204 617 L C 1.599 177.944 176.870 -0.875 0.000 1.080 617 L CA 1.033 55.390 54.840 -0.806 0.000 0.759 617 L CB -0.257 41.020 42.059 -1.302 0.000 0.914 617 L HN 0.411 nan 8.230 nan 0.000 0.439 618 F N -0.888 118.939 119.950 -0.205 0.000 2.746 618 F HA 0.352 4.912 4.527 0.054 0.000 0.320 618 F C 1.539 177.040 175.800 -0.498 0.000 1.097 618 F CA -0.646 57.174 58.000 -0.300 0.000 1.195 618 F CB -0.659 38.184 39.000 -0.262 0.000 1.056 618 F HN -0.140 nan 8.300 nan 0.000 0.562 619 G N 0.320 108.922 108.800 -0.331 0.000 2.525 619 G HA2 0.049 4.042 3.960 0.055 0.000 0.276 619 G HA3 0.049 4.042 3.960 0.055 0.000 0.276 619 G C 1.205 176.017 174.900 -0.147 0.000 1.388 619 G CA -0.250 44.641 45.100 -0.349 0.000 1.050 619 G HN 0.094 nan 8.290 nan 0.000 0.520 620 K N -0.549 119.859 120.400 0.014 0.000 2.044 620 K HA -0.137 4.216 4.320 0.055 0.000 0.210 620 K C 1.400 177.982 176.600 -0.031 0.000 1.049 620 K CA 1.875 58.169 56.287 0.012 0.000 0.927 620 K CB -0.213 32.314 32.500 0.044 0.000 0.713 620 K HN 0.504 nan 8.250 nan 0.000 0.443 621 N N -0.166 118.513 118.700 -0.036 0.000 2.328 621 N HA 0.127 4.899 4.740 0.055 0.000 0.247 621 N C -0.286 175.186 175.510 -0.064 0.000 1.165 621 N CA -0.389 52.635 53.050 -0.043 0.000 0.873 621 N CB 1.259 39.728 38.487 -0.031 0.000 1.125 621 N HN 0.146 nan 8.380 nan 0.000 0.513 622 G N 0.590 109.334 108.800 -0.093 0.000 2.554 622 G HA2 -0.060 3.933 3.960 0.055 0.000 0.238 622 G HA3 -0.060 3.933 3.960 0.055 0.000 0.238 622 G C 0.793 175.619 174.900 -0.124 0.000 1.259 622 G CA -0.321 44.696 45.100 -0.138 0.000 0.843 622 G HN 0.204 nan 8.290 nan 0.000 0.582 623 K N 0.554 120.863 120.400 -0.152 0.000 2.127 623 K HA -0.123 4.229 4.320 0.055 0.000 0.208 623 K C 1.179 177.722 176.600 -0.094 0.000 1.047 623 K CA 1.604 57.820 56.287 -0.118 0.000 0.927 623 K CB 0.079 32.498 32.500 -0.135 0.000 0.716 623 K HN 0.394 nan 8.250 nan 0.000 0.450 624 N N -0.590 118.037 118.700 -0.122 0.000 2.177 624 N HA 0.009 4.782 4.740 0.055 0.000 0.218 624 N C 1.074 176.638 175.510 0.090 0.000 1.182 624 N CA 0.056 53.106 53.050 0.001 0.000 0.882 624 N CB 0.308 38.822 38.487 0.045 0.000 1.052 624 N HN 0.189 nan 8.380 nan 0.000 0.519 625 c N 2.185 120.795 118.600 0.016 0.000 2.762 625 c HA 0.103 4.705 4.570 0.055 0.000 0.288 625 c C -0.484 173.597 174.090 -0.015 0.000 1.272 625 c CA 0.999 57.328 56.329 0.001 0.000 1.729 625 c CB -1.043 41.415 42.510 -0.087 0.000 2.135 625 c HN 0.155 nan 8.230 nan 0.000 0.482 626 P HA -0.090 nan 4.420 nan 0.000 0.217 626 P C 0.904 178.205 177.300 0.003 0.000 1.148 626 P CA 1.917 65.003 63.100 -0.023 0.000 0.828 626 P CB -0.281 31.407 31.700 -0.020 0.000 0.783 627 D N -0.403 120.011 120.400 0.023 0.000 2.113 627 D HA -0.066 4.607 4.640 0.055 0.000 0.206 627 D C 1.782 178.125 176.300 0.071 0.000 0.979 627 D CA 1.217 55.241 54.000 0.040 0.000 0.862 627 D CB -0.253 40.569 40.800 0.038 0.000 1.013 627 D HN 0.247 nan 8.370 nan 0.000 0.455 628 K N -0.871 119.602 120.400 0.122 0.000 2.121 628 K HA 0.127 4.480 4.320 0.055 0.000 0.203 628 K C 0.348 177.088 176.600 0.233 0.000 1.041 628 K CA 0.265 56.656 56.287 0.172 0.000 0.969 628 K CB 0.709 33.341 32.500 0.220 0.000 0.799 628 K HN 0.048 nan 8.250 nan 0.000 0.456 629 F N -0.057 119.930 119.950 0.062 0.000 2.650 629 F HA 0.280 4.841 4.527 0.055 0.000 0.310 629 F C -1.925 173.857 175.800 -0.029 0.000 1.112 629 F CA -1.227 56.732 58.000 -0.069 0.000 0.986 629 F CB 1.410 40.237 39.000 -0.288 0.000 1.285 629 F HN -0.116 nan 8.300 nan 0.000 0.440 630 c N 7.202 125.225 118.600 -0.961 0.000 2.316 630 c HA 0.365 4.968 4.570 0.055 0.000 0.324 630 c C 1.674 174.982 174.090 -1.303 0.000 1.226 630 c CA -0.720 55.116 56.329 -0.821 0.000 1.450 630 c CB 0.279 42.526 42.510 -0.439 0.000 2.123 630 c HN 1.055 nan 8.230 nan 0.000 0.454 631 L N 1.409 121.894 121.223 -1.229 0.000 2.051 631 L HA -0.160 4.212 4.340 0.055 0.000 0.214 631 L C 1.205 177.642 176.870 -0.721 0.000 1.076 631 L CA 2.046 56.191 54.840 -1.159 0.000 0.758 631 L CB -0.117 41.008 42.059 -1.555 0.000 0.890 631 L HN 0.676 nan 8.230 nan 0.000 0.433 632 F N -0.723 119.003 119.950 -0.374 0.000 2.668 632 F HA 0.253 4.814 4.527 0.056 0.000 0.297 632 F C 0.429 176.136 175.800 -0.155 0.000 1.124 632 F CA -0.427 57.443 58.000 -0.217 0.000 1.353 632 F CB -0.277 38.589 39.000 -0.223 0.000 0.992 632 F HN -0.191 nan 8.300 nan 0.000 0.524 633 K N 0.109 120.451 120.400 -0.096 0.000 2.318 633 K HA 0.667 5.020 4.320 0.055 0.000 0.249 633 K C 0.198 176.770 176.600 -0.046 0.000 0.942 633 K CA -0.480 55.769 56.287 -0.063 0.000 0.808 633 K CB 1.852 34.291 32.500 -0.102 0.000 1.189 633 K HN -0.077 nan 8.250 nan 0.000 0.428 634 S N 0.505 116.212 115.700 0.011 0.000 2.530 634 S HA 0.045 4.548 4.470 0.055 0.000 0.203 634 S C -0.928 173.706 174.600 0.056 0.000 0.787 634 S CA -0.524 57.700 58.200 0.040 0.000 1.015 634 S CB -0.899 62.347 63.200 0.077 0.000 1.687 634 S HN 0.720 nan 8.310 nan 0.000 0.484 635 E N -0.073 120.149 120.200 0.037 0.000 2.149 635 E HA -0.317 4.066 4.350 0.055 0.000 0.191 635 E C 0.309 176.950 176.600 0.068 0.000 1.384 635 E CA 0.877 57.302 56.400 0.043 0.000 0.698 635 E CB -2.690 27.036 29.700 0.042 0.000 1.086 635 E HN 0.903 nan 8.360 nan 0.000 0.338 636 T N -1.336 113.260 114.554 0.069 0.000 5.658 636 T HA -0.228 4.155 4.350 0.055 0.000 0.271 636 T C 0.661 175.448 174.700 0.146 0.000 2.170 636 T CA 1.841 63.996 62.100 0.092 0.000 3.657 636 T CB -0.766 68.151 68.868 0.081 0.000 0.929 636 T HN 0.558 nan 8.240 nan 0.000 1.134 637 K N 0.531 121.017 120.400 0.142 0.000 2.353 637 K HA 0.343 4.696 4.320 0.055 0.000 0.195 637 K C 0.673 177.382 176.600 0.181 0.000 1.031 637 K CA 0.443 56.833 56.287 0.171 0.000 1.079 637 K CB 0.202 32.792 32.500 0.150 0.000 0.857 637 K HN 0.643 nan 8.250 nan 0.000 0.535 638 N N 1.428 120.227 118.700 0.165 0.000 2.688 638 N HA -0.201 4.572 4.740 0.055 0.000 0.258 638 N C -1.318 174.311 175.510 0.198 0.000 1.016 638 N CA 0.042 53.202 53.050 0.184 0.000 0.747 638 N CB -1.005 37.610 38.487 0.214 0.000 0.895 638 N HN 0.147 nan 8.380 nan 0.000 0.543 639 L N 1.168 122.495 121.223 0.173 0.000 2.275 639 L HA 0.357 4.730 4.340 0.055 0.000 0.288 639 L C 1.544 178.495 176.870 0.135 0.000 1.046 639 L CA -0.573 54.361 54.840 0.156 0.000 0.805 639 L CB 0.917 43.058 42.059 0.137 0.000 1.193 639 L HN 0.373 nan 8.230 nan 0.000 0.426 640 L N 1.555 122.827 121.223 0.082 0.000 3.159 640 L HA -0.343 4.030 4.340 0.055 0.000 0.370 640 L C -0.357 176.261 176.870 -0.421 0.000 1.458 640 L CA 1.517 56.276 54.840 -0.136 0.000 3.093 640 L CB -1.163 40.749 42.059 -0.246 0.000 1.152 640 L HN 0.399 nan 8.230 nan 0.000 0.779 641 F N -0.529 119.559 119.950 0.229 0.000 2.603 641 F HA 0.487 5.046 4.527 0.054 0.000 0.317 641 F C 0.588 176.472 175.800 0.140 0.000 1.066 641 F CA -1.007 57.117 58.000 0.208 0.000 0.941 641 F CB 0.695 39.841 39.000 0.243 0.000 1.291 641 F HN -0.145 nan 8.300 nan 0.000 0.472 642 N N 1.391 120.244 118.700 0.256 0.000 2.492 642 N HA 0.013 4.786 4.740 0.055 0.000 0.260 642 N C 0.384 175.932 175.510 0.062 0.000 1.215 642 N CA 0.201 53.308 53.050 0.095 0.000 0.923 642 N CB 0.822 39.265 38.487 -0.074 0.000 1.092 642 N HN 0.587 nan 8.380 nan 0.000 0.448 643 D N 0.554 120.985 120.400 0.051 0.000 2.264 643 D HA -0.129 4.544 4.640 0.055 0.000 0.208 643 D C 1.099 177.387 176.300 -0.020 0.000 0.966 643 D CA 0.948 54.973 54.000 0.042 0.000 0.864 643 D CB -0.045 40.778 40.800 0.038 0.000 0.933 643 D HN 0.610 nan 8.370 nan 0.000 0.499 644 N N 0.309 118.963 118.700 -0.078 0.000 2.449 644 N HA -0.076 4.696 4.740 0.055 0.000 0.191 644 N C -0.240 175.173 175.510 -0.162 0.000 1.161 644 N CA 0.145 53.127 53.050 -0.114 0.000 0.863 644 N CB -0.704 37.699 38.487 -0.140 0.000 0.980 644 N HN -0.207 nan 8.380 nan 0.000 0.458 645 T N 0.765 115.183 114.554 -0.228 0.000 2.817 645 T HA -0.011 4.372 4.350 0.055 0.000 0.295 645 T C 0.930 175.384 174.700 -0.409 0.000 0.958 645 T CA -0.207 61.634 62.100 -0.433 0.000 1.157 645 T CB 1.609 69.974 68.868 -0.839 0.000 0.898 645 T HN 0.294 nan 8.240 nan 0.000 0.536 646 E N 1.071 121.094 120.200 -0.294 0.000 2.122 646 E HA 0.013 4.395 4.350 0.055 0.000 0.190 646 E C 0.753 177.265 176.600 -0.147 0.000 0.977 646 E CA 0.529 56.832 56.400 -0.162 0.000 0.820 646 E CB 0.312 29.949 29.700 -0.104 0.000 0.770 646 E HN 0.880 nan 8.360 nan 0.000 0.462 647 c N -2.016 116.427 118.600 -0.263 0.000 3.306 647 c HA 0.565 5.168 4.570 0.055 0.000 0.335 647 c C -0.986 172.960 174.090 -0.239 0.000 1.382 647 c CA -1.432 54.807 56.329 -0.150 0.000 1.254 647 c CB 0.172 42.669 42.510 -0.022 0.000 1.555 647 c HN 0.100 nan 8.230 nan 0.000 0.463 648 L N 2.255 123.427 121.223 -0.084 0.000 2.292 648 L HA 0.665 5.038 4.340 0.055 0.000 0.284 648 L C 0.705 177.588 176.870 0.021 0.000 1.065 648 L CA -0.039 54.788 54.840 -0.022 0.000 0.806 648 L CB 1.212 43.312 42.059 0.069 0.000 1.175 648 L HN 1.021 nan 8.230 nan 0.000 0.431 649 A N 3.958 126.796 122.820 0.030 0.000 2.324 649 A HA 0.566 4.919 4.320 0.055 0.000 0.330 649 A C -0.400 177.217 177.584 0.056 0.000 1.165 649 A CA -0.768 51.290 52.037 0.034 0.000 0.813 649 A CB 0.814 19.828 19.000 0.023 0.000 1.197 649 A HN 0.700 nan 8.150 nan 0.000 0.484 650 K N 1.183 121.613 120.400 0.049 0.000 2.258 650 K HA 0.286 4.639 4.320 0.055 0.000 0.264 650 K C 0.423 177.059 176.600 0.060 0.000 1.007 650 K CA -0.232 56.088 56.287 0.055 0.000 0.941 650 K CB 0.673 33.200 32.500 0.046 0.000 0.966 650 K HN 0.643 nan 8.250 nan 0.000 0.480 651 L N 0.980 122.244 121.223 0.068 0.000 2.116 651 L HA 0.115 4.488 4.340 0.055 0.000 0.200 651 L C 0.751 177.668 176.870 0.078 0.000 1.084 651 L CA 0.692 55.587 54.840 0.091 0.000 0.766 651 L CB -0.328 41.791 42.059 0.101 0.000 0.930 651 L HN 1.004 nan 8.230 nan 0.000 0.453 652 G N -0.823 108.016 108.800 0.064 0.000 3.153 652 G HA2 0.122 4.115 3.960 0.055 0.000 0.686 652 G HA3 0.122 4.115 3.960 0.055 0.000 0.686 652 G C 0.597 175.529 174.900 0.054 0.000 0.995 652 G CA -0.179 44.951 45.100 0.050 0.000 0.783 652 G HN 0.857 nan 8.290 nan 0.000 0.551 653 G N 2.053 110.880 108.800 0.045 0.000 2.159 653 G HA2 -0.148 3.845 3.960 0.055 0.000 0.256 653 G HA3 -0.148 3.845 3.960 0.055 0.000 0.256 653 G C 0.745 175.676 174.900 0.053 0.000 0.977 653 G CA 0.674 45.801 45.100 0.045 0.000 0.652 653 G HN 2.071 nan 8.290 nan 0.000 0.531 654 R N -0.667 119.867 120.500 0.056 0.000 2.747 654 R HA -0.165 4.208 4.340 0.055 0.000 0.236 654 R C -1.886 174.455 176.300 0.069 0.000 0.819 654 R CA 1.168 57.304 56.100 0.059 0.000 0.575 654 R CB -1.378 28.952 30.300 0.049 0.000 1.219 654 R HN 0.569 nan 8.270 nan 0.000 0.518 655 P HA 0.038 nan 4.420 nan 0.000 0.275 655 P C 0.444 177.808 177.300 0.106 0.000 1.228 655 P CA -0.157 63.007 63.100 0.107 0.000 0.786 655 P CB 0.723 32.529 31.700 0.176 0.000 0.927 656 T N -0.551 114.054 114.554 0.084 0.000 2.732 656 T HA 0.068 4.451 4.350 0.055 0.000 0.287 656 T C 1.338 176.118 174.700 0.134 0.000 0.993 656 T CA -0.139 62.017 62.100 0.092 0.000 0.966 656 T CB -0.103 68.781 68.868 0.026 0.000 1.047 656 T HN 0.529 nan 8.240 nan 0.000 0.527 657 Y N -0.387 119.971 120.300 0.097 0.000 2.274 657 Y HA 0.060 4.642 4.550 0.054 0.000 0.290 657 Y C 2.216 178.224 175.900 0.180 0.000 1.145 657 Y CA 1.339 59.524 58.100 0.143 0.000 1.203 657 Y CB -0.667 37.844 38.460 0.084 0.000 0.984 657 Y HN 0.734 nan 8.280 nan 0.000 0.533 658 E N 0.627 120.403 120.200 -0.707 0.000 2.072 658 E HA -0.154 4.229 4.350 0.055 0.000 0.190 658 E C 2.015 178.532 176.600 -0.139 0.000 0.982 658 E CA 1.272 57.371 56.400 -0.503 0.000 0.803 658 E CB -0.065 29.302 29.700 -0.555 0.000 0.755 658 E HN 0.692 nan 8.360 nan 0.000 0.453 659 E N 0.032 120.188 120.200 -0.073 0.000 2.077 659 E HA -0.219 4.164 4.350 0.055 0.000 0.193 659 E C 1.857 178.491 176.600 0.058 0.000 0.989 659 E CA 0.976 57.378 56.400 0.003 0.000 0.800 659 E CB -0.173 29.542 29.700 0.025 0.000 0.746 659 E HN 0.276 nan 8.360 nan 0.000 0.452 660 Y N 1.333 121.652 120.300 0.031 0.000 2.181 660 Y HA -0.185 4.399 4.550 0.056 0.000 0.288 660 Y C 1.887 177.849 175.900 0.105 0.000 1.146 660 Y CA 1.415 59.562 58.100 0.078 0.000 1.164 660 Y CB -0.084 38.448 38.460 0.119 0.000 0.982 660 Y HN -0.057 nan 8.280 nan 0.000 0.515 661 L N -0.418 120.868 121.223 0.105 0.000 2.179 661 L HA 0.137 4.510 4.340 0.055 0.000 0.208 661 L C 1.132 178.040 176.870 0.064 0.000 1.096 661 L CA 0.602 55.523 54.840 0.133 0.000 0.779 661 L CB -1.029 41.238 42.059 0.346 0.000 0.922 661 L HN 0.445 nan 8.230 nan 0.000 0.443 662 G N -0.786 108.025 108.800 0.019 0.000 2.721 662 G HA2 -0.214 3.779 3.960 0.055 0.000 0.686 662 G HA3 -0.214 3.779 3.960 0.055 0.000 0.686 662 G C 0.335 175.252 174.900 0.029 0.000 1.236 662 G CA -0.263 44.839 45.100 0.004 0.000 0.786 662 G HN 0.018 nan 8.290 nan 0.000 0.616 663 T N 1.159 115.717 114.554 0.006 0.000 2.746 663 T HA -0.071 4.312 4.350 0.055 0.000 0.267 663 T C 2.141 176.851 174.700 0.016 0.000 1.039 663 T CA 1.886 63.989 62.100 0.004 0.000 1.142 663 T CB -0.197 68.667 68.868 -0.006 0.000 0.866 663 T HN 0.616 nan 8.240 nan 0.000 0.444 664 E N 0.698 120.912 120.200 0.024 0.000 2.045 664 E HA -0.201 4.182 4.350 0.055 0.000 0.212 664 E C 1.943 178.592 176.600 0.082 0.000 1.039 664 E CA 1.672 58.094 56.400 0.037 0.000 0.860 664 E CB -0.627 29.091 29.700 0.030 0.000 0.776 664 E HN 0.549 nan 8.360 nan 0.000 0.467 665 Y N 1.475 121.747 120.300 -0.046 0.000 2.181 665 Y HA -0.180 4.404 4.550 0.057 0.000 0.288 665 Y C 2.380 178.255 175.900 -0.043 0.000 1.146 665 Y CA 0.865 58.935 58.100 -0.049 0.000 1.164 665 Y CB -0.498 37.933 38.460 -0.049 0.000 0.982 665 Y HN -0.174 nan 8.280 nan 0.000 0.515 666 V N -0.048 119.813 119.914 -0.088 0.000 2.343 666 V HA -0.312 3.841 4.120 0.055 0.000 0.247 666 V C 2.580 178.606 176.094 -0.113 0.000 1.051 666 V CA 2.540 64.771 62.300 -0.114 0.000 1.036 666 V CB -1.398 30.447 31.823 0.036 0.000 0.654 666 V HN 0.658 nan 8.190 nan 0.000 0.451 667 T N -1.491 113.029 114.554 -0.056 0.000 2.951 667 T HA -0.007 4.376 4.350 0.055 0.000 0.268 667 T C 1.893 176.545 174.700 -0.079 0.000 1.073 667 T CA 1.228 63.300 62.100 -0.046 0.000 1.134 667 T CB -0.236 68.623 68.868 -0.015 0.000 0.884 667 T HN 0.425 nan 8.240 nan 0.000 0.479 668 A N 1.867 124.633 122.820 -0.090 0.000 1.883 668 A HA 0.072 4.425 4.320 0.055 0.000 0.217 668 A C 2.354 179.830 177.584 -0.180 0.000 1.186 668 A CA 1.623 53.603 52.037 -0.094 0.000 0.624 668 A CB -0.851 18.141 19.000 -0.012 0.000 0.822 668 A HN 0.617 nan 8.150 nan 0.000 0.444 669 I N -0.386 119.969 120.570 -0.358 0.000 2.252 669 I HA -0.231 3.971 4.170 0.055 0.000 0.245 669 I C 2.963 178.874 176.117 -0.344 0.000 1.102 669 I CA 0.920 61.932 61.300 -0.480 0.000 1.385 669 I CB -0.390 37.016 38.000 -0.989 0.000 1.064 669 I HN 0.348 nan 8.210 nan 0.000 0.414 670 A N 1.101 123.768 122.820 -0.256 0.000 1.883 670 A HA -0.230 4.123 4.320 0.055 0.000 0.217 670 A C 2.145 179.706 177.584 -0.039 0.000 1.186 670 A CA 1.954 53.949 52.037 -0.069 0.000 0.624 670 A CB -0.731 18.278 19.000 0.015 0.000 0.822 670 A HN 0.420 nan 8.150 nan 0.000 0.444 671 N N -0.352 118.318 118.700 -0.051 0.000 2.084 671 N HA -0.144 4.629 4.740 0.055 0.000 0.190 671 N C 1.694 177.195 175.510 -0.016 0.000 1.030 671 N CA 1.627 54.661 53.050 -0.026 0.000 0.849 671 N CB -0.475 37.995 38.487 -0.029 0.000 1.012 671 N HN 0.409 nan 8.380 nan 0.000 0.423 672 L N 2.296 123.494 121.223 -0.041 0.000 2.046 672 L HA -0.099 4.273 4.340 0.055 0.000 0.208 672 L C 1.890 178.786 176.870 0.043 0.000 1.077 672 L CA 1.740 56.571 54.840 -0.015 0.000 0.747 672 L CB -0.458 41.553 42.059 -0.080 0.000 0.896 672 L HN -0.057 nan 8.230 nan 0.000 0.432 673 K N 0.531 120.936 120.400 0.009 0.000 2.209 673 K HA -0.195 4.158 4.320 0.055 0.000 0.204 673 K C 1.856 178.498 176.600 0.071 0.000 1.048 673 K CA 1.438 57.755 56.287 0.050 0.000 0.940 673 K CB -0.341 32.177 32.500 0.030 0.000 0.729 673 K HN 0.604 nan 8.250 nan 0.000 0.451 674 K N 0.208 120.641 120.400 0.054 0.000 2.504 674 K HA -0.029 4.324 4.320 0.055 0.000 0.195 674 K C 1.644 178.282 176.600 0.062 0.000 1.036 674 K CA 0.874 57.191 56.287 0.051 0.000 0.984 674 K CB -0.173 32.346 32.500 0.033 0.000 0.788 674 K HN -0.041 nan 8.250 nan 0.000 0.488 675 c N 0.577 119.238 118.600 0.101 0.000 2.485 675 c HA 0.157 4.760 4.570 0.055 0.000 0.278 675 c C 1.326 175.488 174.090 0.120 0.000 1.356 675 c CA -0.143 56.256 56.329 0.117 0.000 1.747 675 c CB -0.314 42.327 42.510 0.219 0.000 2.001 675 c HN 0.453 nan 8.230 nan 0.000 0.501 682 E N 1.309 121.516 120.200 0.012 0.000 2.130 682 E HA 0.696 5.079 4.350 0.055 0.000 0.284 682 E C -0.448 176.145 176.600 -0.011 0.000 1.018 682 E CA 0.514 56.918 56.400 0.007 0.000 0.817 682 E CB 1.109 30.818 29.700 0.015 0.000 1.078 682 E HN 0.283 nan 8.360 nan 0.000 0.396 683 A N 3.337 126.138 122.820 -0.033 0.000 2.441 683 A HA 0.161 4.514 4.320 0.055 0.000 0.295 683 A C -1.130 176.403 177.584 -0.085 0.000 0.992 683 A CA -0.658 51.351 52.037 -0.046 0.000 0.603 683 A CB 0.161 19.140 19.000 -0.035 0.000 1.385 683 A HN 0.697 nan 8.150 nan 0.000 0.470 684 c N 0.877 119.428 118.600 -0.081 0.000 2.662 684 c HA 0.520 5.123 4.570 0.055 0.000 0.420 684 c C 1.880 175.865 174.090 -0.175 0.000 1.314 684 c CA 0.588 56.852 56.329 -0.110 0.000 1.963 684 c CB 0.047 42.540 42.510 -0.029 0.000 2.686 684 c HN 1.809 nan 8.230 nan 0.000 0.609 685 A N 4.166 126.761 122.820 -0.375 0.000 2.167 685 A HA 0.273 4.626 4.320 0.055 0.000 0.214 685 A C 0.445 177.673 177.584 -0.592 0.000 1.151 685 A CA 0.686 52.403 52.037 -0.533 0.000 0.735 685 A CB -0.201 18.363 19.000 -0.727 0.000 0.802 685 A HN 0.768 nan 8.150 nan 0.000 0.467 686 F N 0.000 119.934 119.950 -0.026 0.000 2.286 686 F HA 0.000 4.560 4.527 0.054 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574