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 2hca_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 176.052 175.900 0.253 0.000 1.272 342 Y CA 0.000 58.248 58.100 0.247 0.000 1.940 342 Y CB 0.000 38.612 38.460 0.253 0.000 1.050 343 T N 2.471 117.170 114.554 0.242 0.000 3.260 343 T HA 0.227 4.605 4.350 0.048 0.000 0.254 343 T C -0.449 174.252 174.700 0.002 0.000 0.951 343 T CA 0.044 62.123 62.100 -0.035 0.000 0.918 343 T CB -0.445 68.384 68.868 -0.066 0.000 1.098 343 T HN 0.028 nan 8.240 nan 0.000 0.563 344 R N 1.168 121.697 120.500 0.048 0.000 2.561 344 R HA 0.545 4.914 4.340 0.048 0.000 0.297 344 R C -1.766 174.554 176.300 0.033 0.000 0.969 344 R CA -0.420 55.695 56.100 0.025 0.000 0.879 344 R CB 1.810 32.123 30.300 0.021 0.000 1.178 344 R HN 0.102 nan 8.270 nan 0.000 0.445 345 V N 4.966 124.888 119.914 0.014 0.000 2.384 345 V HA 0.289 4.437 4.120 0.048 0.000 0.287 345 V C -0.123 175.982 176.094 0.019 0.000 1.020 345 V CA -0.731 61.599 62.300 0.050 0.000 0.850 345 V CB 1.976 33.874 31.823 0.126 0.000 0.987 345 V HN 0.468 nan 8.190 nan 0.000 0.436 346 V N 5.423 125.354 119.914 0.028 0.000 2.339 346 V HA 0.227 4.375 4.120 0.048 0.000 0.261 346 V C -0.014 176.118 176.094 0.062 0.000 1.058 346 V CA -0.502 61.808 62.300 0.017 0.000 0.897 346 V CB 0.666 32.484 31.823 -0.010 0.000 1.052 346 V HN 0.823 nan 8.190 nan 0.000 0.480 347 W N 5.044 126.280 121.300 -0.106 0.000 2.313 347 W HA 0.365 5.053 4.660 0.047 0.000 0.328 347 W C -0.255 176.242 176.519 -0.036 0.000 1.197 347 W CA -0.646 56.672 57.345 -0.044 0.000 1.235 347 W CB 1.703 31.142 29.460 -0.035 0.000 1.158 347 W HN 0.531 nan 8.180 nan 0.000 0.578 348 c N 5.912 124.422 118.600 -0.150 0.000 2.251 348 c HA 0.684 5.282 4.570 0.048 0.000 0.323 348 c C 0.392 174.520 174.090 0.062 0.000 1.241 348 c CA -0.365 55.925 56.329 -0.066 0.000 1.601 348 c CB -1.076 41.325 42.510 -0.181 0.000 2.251 348 c HN 0.562 nan 8.230 nan 0.000 0.488 349 A N 5.342 128.243 122.820 0.134 0.000 2.331 349 A HA 0.640 4.988 4.320 0.048 0.000 0.283 349 A C -0.386 177.216 177.584 0.029 0.000 1.142 349 A CA -0.251 51.863 52.037 0.128 0.000 0.812 349 A CB 0.574 19.655 19.000 0.134 0.000 1.074 349 A HN 0.809 nan 8.150 nan 0.000 0.497 350 V N 2.670 122.592 119.914 0.013 0.000 2.333 350 V HA 0.660 4.808 4.120 0.048 0.000 0.274 350 V C 0.818 176.884 176.094 -0.045 0.000 1.028 350 V CA 0.768 63.042 62.300 -0.043 0.000 0.851 350 V CB -0.162 31.619 31.823 -0.070 0.000 1.000 350 V HN 1.952 nan 8.190 nan 0.000 0.456 351 G N 7.101 115.867 108.800 -0.057 0.000 2.699 351 G HA2 -0.083 3.906 3.960 0.048 0.000 0.686 351 G HA3 -0.083 3.906 3.960 0.048 0.000 0.686 351 G C -1.779 173.107 174.900 -0.022 0.000 1.301 351 G CA -0.196 44.868 45.100 -0.059 0.000 0.816 351 G HN 0.511 nan 8.290 nan 0.000 0.595 352 P HA 0.009 nan 4.420 nan 0.000 0.225 352 P C 1.178 178.488 177.300 0.016 0.000 1.156 352 P CA 1.436 64.534 63.100 -0.002 0.000 0.787 352 P CB 0.216 31.912 31.700 -0.008 0.000 0.802 353 E N 0.367 120.580 120.200 0.021 0.000 2.107 353 E HA -0.123 4.256 4.350 0.048 0.000 0.191 353 E C 1.996 178.632 176.600 0.060 0.000 0.982 353 E CA 0.779 57.205 56.400 0.043 0.000 0.809 353 E CB -0.113 29.618 29.700 0.052 0.000 0.756 353 E HN 0.417 nan 8.360 nan 0.000 0.459 354 E N 0.695 120.932 120.200 0.060 0.000 2.208 354 E HA -0.161 4.218 4.350 0.048 0.000 0.193 354 E C 2.082 178.735 176.600 0.088 0.000 0.988 354 E CA 0.362 56.812 56.400 0.085 0.000 0.828 354 E CB 0.081 29.834 29.700 0.089 0.000 0.763 354 E HN 0.205 nan 8.360 nan 0.000 0.478 355 Q N 1.298 121.134 119.800 0.061 0.000 2.167 355 Q HA -0.216 4.152 4.340 0.048 0.000 0.202 355 Q C 1.994 178.023 176.000 0.049 0.000 0.970 355 Q CA 1.677 57.511 55.803 0.052 0.000 0.855 355 Q CB 0.083 28.836 28.738 0.026 0.000 0.911 355 Q HN 0.046 nan 8.270 nan 0.000 0.438 356 K N 0.253 120.684 120.400 0.051 0.000 2.167 356 K HA -0.106 4.243 4.320 0.048 0.000 0.203 356 K C 1.889 178.534 176.600 0.074 0.000 1.052 356 K CA 1.380 57.697 56.287 0.049 0.000 0.956 356 K CB -0.137 32.388 32.500 0.042 0.000 0.735 356 K HN -0.016 nan 8.250 nan 0.000 0.451 357 K N 0.338 120.800 120.400 0.104 0.000 2.097 357 K HA -0.130 4.219 4.320 0.048 0.000 0.205 357 K C 2.045 178.756 176.600 0.184 0.000 1.050 357 K CA 1.442 57.826 56.287 0.162 0.000 0.938 357 K CB -0.407 32.186 32.500 0.155 0.000 0.718 357 K HN 0.351 nan 8.250 nan 0.000 0.442 358 c N 1.350 120.038 118.600 0.148 0.000 2.446 358 c HA -0.038 4.561 4.570 0.048 0.000 0.277 358 c C 2.595 176.690 174.090 0.009 0.000 1.275 358 c CA 0.972 57.386 56.329 0.142 0.000 1.727 358 c CB -0.714 41.874 42.510 0.131 0.000 2.010 358 c HN 0.563 nan 8.230 nan 0.000 0.486 359 Q N -0.256 119.540 119.800 -0.007 0.000 2.096 359 Q HA -0.259 4.109 4.340 0.048 0.000 0.204 359 Q C 2.378 178.316 176.000 -0.104 0.000 0.982 359 Q CA 1.973 57.741 55.803 -0.057 0.000 0.850 359 Q CB -0.208 28.512 28.738 -0.028 0.000 0.901 359 Q HN 0.741 nan 8.270 nan 0.000 0.422 360 Q N -0.677 119.076 119.800 -0.079 0.000 2.050 360 Q HA -0.201 4.167 4.340 0.048 0.000 0.202 360 Q C 1.777 177.466 176.000 -0.518 0.000 0.980 360 Q CA 1.270 56.973 55.803 -0.166 0.000 0.840 360 Q CB -0.276 28.468 28.738 0.009 0.000 0.898 360 Q HN 0.468 nan 8.270 nan 0.000 0.424 361 W N 1.032 121.797 121.300 -0.892 0.000 2.318 361 W HA -0.240 4.449 4.660 0.049 0.000 0.313 361 W C 2.485 178.561 176.519 -0.737 0.000 1.221 361 W CA 1.845 58.439 57.345 -1.252 0.000 1.266 361 W CB -0.961 28.110 29.460 -0.649 0.000 1.150 361 W HN 0.042 nan 8.180 nan 0.000 0.496 362 S N -0.337 115.112 115.700 -0.419 0.000 2.382 362 S HA -0.267 4.231 4.470 0.048 0.000 0.228 362 S C 1.905 176.340 174.600 -0.275 0.000 1.027 362 S CA 1.823 59.777 58.200 -0.409 0.000 0.991 362 S CB -0.476 62.546 63.200 -0.296 0.000 0.823 362 S HN 0.437 nan 8.310 nan 0.000 0.469 363 Q N 0.664 120.321 119.800 -0.239 0.000 2.030 363 Q HA -0.085 4.283 4.340 0.048 0.000 0.204 363 Q C 2.160 178.068 176.000 -0.153 0.000 0.986 363 Q CA 1.866 57.569 55.803 -0.166 0.000 0.843 363 Q CB -0.219 28.433 28.738 -0.142 0.000 0.904 363 Q HN 0.494 nan 8.270 nan 0.000 0.420 364 Q N -0.631 119.025 119.800 -0.240 0.000 2.472 364 Q HA -0.004 4.365 4.340 0.048 0.000 0.208 364 Q C 1.532 177.565 176.000 0.055 0.000 0.958 364 Q CA 1.083 56.812 55.803 -0.123 0.000 0.932 364 Q CB 0.442 29.022 28.738 -0.264 0.000 1.007 364 Q HN 0.484 nan 8.270 nan 0.000 0.508 365 S N -1.504 114.167 115.700 -0.049 0.000 2.540 365 S HA 0.236 4.735 4.470 0.048 0.000 0.218 365 S C 1.238 175.843 174.600 0.009 0.000 0.977 365 S CA 0.309 58.543 58.200 0.056 0.000 0.918 365 S CB 0.338 63.478 63.200 -0.100 0.000 0.806 365 S HN 0.356 nan 8.310 nan 0.000 0.496 366 G N 1.436 110.222 108.800 -0.023 0.000 2.338 366 G HA2 -0.274 3.715 3.960 0.048 0.000 0.296 366 G HA3 -0.274 3.715 3.960 0.048 0.000 0.296 366 G C 0.318 175.194 174.900 -0.040 0.000 1.040 366 G CA 0.358 45.446 45.100 -0.021 0.000 1.004 366 G HN 0.605 nan 8.290 nan 0.000 0.509 367 Q N -2.246 117.503 119.800 -0.085 0.000 2.362 367 Q HA -0.198 4.171 4.340 0.048 0.000 0.220 367 Q C 1.628 177.574 176.000 -0.090 0.000 0.713 367 Q CA 1.774 57.520 55.803 -0.094 0.000 1.345 367 Q CB -1.591 27.112 28.738 -0.059 0.000 1.570 367 Q HN 0.678 nan 8.270 nan 0.000 0.701 368 N N -0.911 117.741 118.700 -0.079 0.000 2.223 368 N HA -0.032 4.737 4.740 0.048 0.000 0.185 368 N C 0.111 175.543 175.510 -0.129 0.000 1.016 368 N CA 1.244 54.263 53.050 -0.052 0.000 0.863 368 N CB 0.340 38.840 38.487 0.021 0.000 0.983 368 N HN 0.179 nan 8.380 nan 0.000 0.429 369 V N 0.141 119.880 119.914 -0.291 0.000 2.588 369 V HA 0.370 4.519 4.120 0.048 0.000 0.304 369 V C 0.006 175.869 176.094 -0.384 0.000 1.042 369 V CA -0.621 61.410 62.300 -0.449 0.000 0.877 369 V CB 2.112 33.279 31.823 -1.093 0.000 0.996 369 V HN -0.075 nan 8.190 nan 0.000 0.425 370 T N 2.858 117.271 114.554 -0.235 0.000 2.932 370 T HA 0.498 4.877 4.350 0.048 0.000 0.289 370 T C -0.784 173.860 174.700 -0.094 0.000 1.039 370 T CA -0.316 61.692 62.100 -0.153 0.000 1.024 370 T CB 1.472 70.286 68.868 -0.090 0.000 1.090 370 T HN 0.722 nan 8.240 nan 0.000 0.496 371 c N 2.677 121.241 118.600 -0.060 0.000 2.322 371 c HA 0.862 5.461 4.570 0.048 0.000 0.324 371 c C 0.803 174.893 174.090 0.001 0.000 1.249 371 c CA -1.102 55.227 56.329 -0.000 0.000 1.453 371 c CB -0.402 42.109 42.510 0.002 0.000 2.145 371 c HN 1.028 nan 8.230 nan 0.000 0.466 372 A N 3.175 126.001 122.820 0.010 0.000 2.264 372 A HA 0.888 5.237 4.320 0.048 0.000 0.304 372 A C 0.054 177.635 177.584 -0.005 0.000 1.100 372 A CA -0.129 51.900 52.037 -0.013 0.000 0.839 372 A CB 0.506 19.486 19.000 -0.035 0.000 1.121 372 A HN 0.787 nan 8.150 nan 0.000 0.496 373 T N 0.171 114.711 114.554 -0.022 0.000 2.916 373 T HA 0.698 5.077 4.350 0.048 0.000 0.298 373 T C -0.447 174.226 174.700 -0.045 0.000 1.031 373 T CA 0.267 62.353 62.100 -0.023 0.000 0.993 373 T CB 1.654 70.514 68.868 -0.014 0.000 1.045 373 T HN 1.384 nan 8.240 nan 0.000 0.454 374 A N 1.109 123.895 122.820 -0.056 0.000 2.527 374 A HA 0.790 5.138 4.320 0.048 0.000 0.293 374 A C 0.984 178.523 177.584 -0.076 0.000 1.117 374 A CA -0.601 51.391 52.037 -0.074 0.000 0.723 374 A CB 1.425 20.363 19.000 -0.103 0.000 1.313 374 A HN 0.646 nan 8.150 nan 0.000 0.411 375 S N -0.600 115.053 115.700 -0.078 0.000 2.436 375 S HA 0.119 4.617 4.470 0.048 0.000 0.228 375 S C 0.840 175.377 174.600 -0.105 0.000 1.014 375 S CA 1.524 59.675 58.200 -0.082 0.000 0.950 375 S CB -0.155 63.005 63.200 -0.066 0.000 0.784 375 S HN 1.287 nan 8.310 nan 0.000 0.504 376 T N -3.231 111.256 114.554 -0.111 0.000 2.868 376 T HA 0.347 4.726 4.350 0.048 0.000 0.306 376 T C 0.694 175.291 174.700 -0.172 0.000 1.224 376 T CA -0.564 61.461 62.100 -0.124 0.000 1.012 376 T CB 1.250 70.072 68.868 -0.077 0.000 1.221 376 T HN -0.194 nan 8.240 nan 0.000 0.499 377 T N 1.108 115.509 114.554 -0.254 0.000 2.759 377 T HA -0.107 4.272 4.350 0.048 0.000 0.269 377 T C 1.376 175.862 174.700 -0.357 0.000 1.042 377 T CA 1.771 63.615 62.100 -0.426 0.000 1.140 377 T CB -0.546 67.711 68.868 -1.018 0.000 0.864 377 T HN 0.702 nan 8.240 nan 0.000 0.455 378 D N 1.339 121.596 120.400 -0.238 0.000 2.123 378 D HA -0.106 4.562 4.640 0.048 0.000 0.196 378 D C 1.946 178.081 176.300 -0.274 0.000 0.992 378 D CA 1.005 54.946 54.000 -0.099 0.000 0.833 378 D CB -0.389 40.513 40.800 0.171 0.000 0.954 378 D HN 0.310 nan 8.370 nan 0.000 0.455 379 D N 0.030 120.303 120.400 -0.211 0.000 2.117 379 D HA -0.102 4.567 4.640 0.048 0.000 0.197 379 D C 2.233 178.381 176.300 -0.253 0.000 0.987 379 D CA 0.497 54.359 54.000 -0.230 0.000 0.829 379 D CB -0.516 40.197 40.800 -0.144 0.000 0.961 379 D HN 0.178 nan 8.370 nan 0.000 0.460 380 c N 0.548 119.012 118.600 -0.226 0.000 2.413 380 c HA -0.127 4.471 4.570 0.048 0.000 0.276 380 c C 2.861 176.802 174.090 -0.250 0.000 1.248 380 c CA 0.177 56.376 56.329 -0.216 0.000 1.742 380 c CB -1.019 41.369 42.510 -0.204 0.000 2.017 380 c HN 0.347 nan 8.230 nan 0.000 0.481 381 I N -0.033 120.364 120.570 -0.289 0.000 2.208 381 I HA -0.198 4.001 4.170 0.048 0.000 0.245 381 I C 2.413 178.323 176.117 -0.345 0.000 1.097 381 I CA 1.383 62.511 61.300 -0.286 0.000 1.363 381 I CB -0.571 37.280 38.000 -0.249 0.000 1.051 381 I HN 0.148 nan 8.210 nan 0.000 0.413 382 V N 1.115 120.731 119.914 -0.497 0.000 2.287 382 V HA -0.294 3.855 4.120 0.048 0.000 0.248 382 V C 2.422 178.364 176.094 -0.252 0.000 1.053 382 V CA 1.839 63.873 62.300 -0.443 0.000 1.027 382 V CB -0.507 31.010 31.823 -0.510 0.000 0.646 382 V HN 0.377 nan 8.190 nan 0.000 0.447 383 L N -0.433 120.659 121.223 -0.218 0.000 2.042 383 L HA -0.171 4.198 4.340 0.048 0.000 0.210 383 L C 2.425 179.213 176.870 -0.137 0.000 1.076 383 L CA 1.261 56.008 54.840 -0.154 0.000 0.749 383 L CB -0.649 41.328 42.059 -0.137 0.000 0.893 383 L HN 0.241 nan 8.230 nan 0.000 0.432 384 V N -0.134 119.686 119.914 -0.157 0.000 2.427 384 V HA -0.247 3.901 4.120 0.048 0.000 0.248 384 V C 2.403 178.430 176.094 -0.112 0.000 1.051 384 V CA 1.271 63.490 62.300 -0.135 0.000 1.048 384 V CB -0.344 31.385 31.823 -0.156 0.000 0.666 384 V HN 0.344 nan 8.190 nan 0.000 0.456 385 L N -0.326 120.820 121.223 -0.127 0.000 2.042 385 L HA -0.204 4.165 4.340 0.048 0.000 0.210 385 L C 2.618 179.442 176.870 -0.077 0.000 1.076 385 L CA 1.716 56.498 54.840 -0.098 0.000 0.749 385 L CB -0.612 41.380 42.059 -0.111 0.000 0.893 385 L HN 0.290 nan 8.230 nan 0.000 0.432 386 K N -0.425 119.923 120.400 -0.087 0.000 2.288 386 K HA -0.032 4.317 4.320 0.048 0.000 0.201 386 K C 1.394 177.962 176.600 -0.054 0.000 1.048 386 K CA 0.877 57.124 56.287 -0.067 0.000 0.956 386 K CB 0.021 32.477 32.500 -0.074 0.000 0.746 386 K HN 0.505 nan 8.250 nan 0.000 0.461 387 G N 1.344 110.108 108.800 -0.059 0.000 2.176 387 G HA2 -0.263 3.725 3.960 0.048 0.000 0.232 387 G HA3 -0.263 3.725 3.960 0.048 0.000 0.232 387 G C 0.563 175.438 174.900 -0.042 0.000 0.986 387 G CA 0.384 45.458 45.100 -0.044 0.000 0.643 387 G HN 0.386 nan 8.290 nan 0.000 0.522 388 E N 0.086 120.254 120.200 -0.053 0.000 2.358 388 E HA 0.444 4.823 4.350 0.048 0.000 0.195 388 E C 1.315 177.883 176.600 -0.054 0.000 1.010 388 E CA 0.840 57.211 56.400 -0.050 0.000 0.856 388 E CB 0.205 29.872 29.700 -0.055 0.000 0.795 388 E HN 0.862 nan 8.360 nan 0.000 0.504 389 A N 0.068 122.846 122.820 -0.070 0.000 2.454 389 A HA 0.317 4.665 4.320 0.048 0.000 0.302 389 A C -0.363 177.169 177.584 -0.086 0.000 1.079 389 A CA -0.763 51.227 52.037 -0.078 0.000 0.731 389 A CB 1.428 20.364 19.000 -0.107 0.000 1.299 389 A HN -0.130 nan 8.150 nan 0.000 0.413 390 D N 0.148 120.499 120.400 -0.082 0.000 2.290 390 D HA 0.388 5.057 4.640 0.048 0.000 0.224 390 D C 0.791 177.003 176.300 -0.147 0.000 0.967 390 D CA 1.895 55.852 54.000 -0.071 0.000 0.893 390 D CB 0.468 41.266 40.800 -0.004 0.000 1.037 390 D HN 0.809 nan 8.370 nan 0.000 0.477 391 A N -0.073 122.576 122.820 -0.286 0.000 2.602 391 A HA 0.730 5.079 4.320 0.048 0.000 0.290 391 A C -1.666 175.333 177.584 -0.975 0.000 1.114 391 A CA -0.690 51.058 52.037 -0.483 0.000 0.683 391 A CB 1.428 20.198 19.000 -0.383 0.000 1.281 391 A HN 0.191 nan 8.150 nan 0.000 0.416 392 L N -1.486 119.169 121.223 -0.947 0.000 2.794 392 L HA 0.688 5.057 4.340 0.048 0.000 0.261 392 L C -1.214 175.452 176.870 -0.340 0.000 0.989 392 L CA -0.923 53.343 54.840 -0.956 0.000 0.900 392 L CB 1.786 43.527 42.059 -0.530 0.000 1.473 392 L HN 0.677 nan 8.230 nan 0.000 0.414 393 N N 1.486 120.175 118.700 -0.019 0.000 2.499 393 N HA 0.712 5.481 4.740 0.048 0.000 0.281 393 N C -1.550 174.031 175.510 0.118 0.000 1.098 393 N CA -0.119 53.035 53.050 0.172 0.000 0.979 393 N CB 1.073 39.703 38.487 0.239 0.000 1.121 393 N HN 0.722 nan 8.380 nan 0.000 0.466 394 L N 1.896 123.204 121.223 0.142 0.000 2.436 394 L HA 0.315 4.683 4.340 0.048 0.000 0.268 394 L C -0.428 176.435 176.870 -0.012 0.000 0.974 394 L CA -1.171 53.734 54.840 0.109 0.000 0.826 394 L CB 1.923 44.047 42.059 0.107 0.000 1.291 394 L HN 0.655 nan 8.230 nan 0.000 0.406 395 D N 1.592 121.847 120.400 -0.242 0.000 2.400 395 D HA 0.067 4.736 4.640 0.048 0.000 0.238 395 D C 1.384 177.665 176.300 -0.032 0.000 1.157 395 D CA 0.635 54.229 54.000 -0.678 0.000 0.889 395 D CB 1.624 42.140 40.800 -0.474 0.000 1.199 395 D HN 0.626 nan 8.370 nan 0.000 0.436 396 G N 2.077 110.975 108.800 0.163 0.000 2.475 396 G HA2 -0.248 3.741 3.960 0.048 0.000 0.220 396 G HA3 -0.248 3.741 3.960 0.048 0.000 0.220 396 G C 1.364 176.487 174.900 0.372 0.000 1.125 396 G CA 0.745 46.075 45.100 0.382 0.000 0.755 396 G HN 0.638 nan 8.290 nan 0.000 0.565 397 G N -0.298 108.631 108.800 0.216 0.000 2.408 397 G HA2 -0.135 3.853 3.960 0.048 0.000 0.217 397 G HA3 -0.135 3.853 3.960 0.048 0.000 0.217 397 G C 1.559 176.504 174.900 0.075 0.000 1.150 397 G CA 0.824 45.975 45.100 0.085 0.000 0.776 397 G HN 0.438 nan 8.290 nan 0.000 0.542 398 Y N 0.508 120.889 120.300 0.134 0.000 2.395 398 Y HA 0.223 4.803 4.550 0.050 0.000 0.293 398 Y C 2.630 178.594 175.900 0.108 0.000 1.123 398 Y CA -0.316 57.847 58.100 0.106 0.000 1.227 398 Y CB -0.186 38.309 38.460 0.058 0.000 1.012 398 Y HN 0.130 nan 8.280 nan 0.000 0.552 399 I N -1.207 119.532 120.570 0.282 0.000 2.361 399 I HA -0.363 3.835 4.170 0.048 0.000 0.251 399 I C 2.190 178.425 176.117 0.196 0.000 1.133 399 I CA 1.626 63.057 61.300 0.219 0.000 1.413 399 I CB -0.432 37.732 38.000 0.272 0.000 1.073 399 I HN 0.216 nan 8.210 nan 0.000 0.424 400 Y N 1.717 122.088 120.300 0.119 0.000 2.200 400 Y HA -0.246 4.334 4.550 0.050 0.000 0.290 400 Y C 2.680 178.548 175.900 -0.052 0.000 1.137 400 Y CA 2.090 60.236 58.100 0.077 0.000 1.163 400 Y CB -0.389 38.096 38.460 0.041 0.000 0.988 400 Y HN 0.032 nan 8.280 nan 0.000 0.518 401 T N 0.796 115.430 114.554 0.132 0.000 2.622 401 T HA -0.271 4.108 4.350 0.048 0.000 0.266 401 T C 2.127 176.784 174.700 -0.071 0.000 1.047 401 T CA 1.882 64.009 62.100 0.044 0.000 1.159 401 T CB -0.995 68.000 68.868 0.212 0.000 0.863 401 T HN 0.495 nan 8.240 nan 0.000 0.422 402 A N 1.348 124.155 122.820 -0.022 0.000 1.948 402 A HA -0.010 4.339 4.320 0.048 0.000 0.220 402 A C 2.596 180.029 177.584 -0.251 0.000 1.177 402 A CA 2.125 54.114 52.037 -0.080 0.000 0.636 402 A CB -1.426 17.548 19.000 -0.043 0.000 0.815 402 A HN 0.550 nan 8.150 nan 0.000 0.449 403 G N -0.539 107.948 108.800 -0.522 0.000 2.402 403 G HA2 -0.192 3.797 3.960 0.048 0.000 0.216 403 G HA3 -0.192 3.797 3.960 0.048 0.000 0.216 403 G C 1.584 175.900 174.900 -0.973 0.000 1.162 403 G CA 0.878 45.303 45.100 -1.126 0.000 0.777 403 G HN 0.549 nan 8.290 nan 0.000 0.539 404 K N -0.394 119.539 120.400 -0.780 0.000 2.281 404 K HA -0.051 4.298 4.320 0.048 0.000 0.203 404 K C 1.750 178.222 176.600 -0.213 0.000 1.046 404 K CA 0.743 56.788 56.287 -0.404 0.000 0.938 404 K CB -0.210 32.080 32.500 -0.349 0.000 0.737 404 K HN 0.320 nan 8.250 nan 0.000 0.458 405 c N 0.065 118.554 118.600 -0.186 0.000 2.855 405 c HA 0.238 4.836 4.570 0.048 0.000 0.279 405 c C 1.536 175.578 174.090 -0.080 0.000 1.270 405 c CA 0.220 56.504 56.329 -0.075 0.000 1.702 405 c CB -0.562 41.956 42.510 0.014 0.000 1.949 405 c HN 0.766 nan 8.230 nan 0.000 0.618 406 G N 0.681 109.409 108.800 -0.120 0.000 2.234 406 G HA2 -0.195 3.794 3.960 0.048 0.000 0.235 406 G HA3 -0.195 3.794 3.960 0.048 0.000 0.235 406 G C 0.190 175.054 174.900 -0.060 0.000 0.997 406 G CA -0.279 44.780 45.100 -0.068 0.000 0.623 406 G HN 0.448 nan 8.290 nan 0.000 0.514 407 L N 1.267 122.438 121.223 -0.086 0.000 2.506 407 L HA 0.433 4.802 4.340 0.048 0.000 0.281 407 L C 1.078 177.924 176.870 -0.039 0.000 1.228 407 L CA 0.304 55.105 54.840 -0.066 0.000 0.850 407 L CB 0.964 42.974 42.059 -0.082 0.000 1.110 407 L HN 0.496 nan 8.230 nan 0.000 0.496 408 V N 0.615 120.523 119.914 -0.010 0.000 2.656 408 V HA 0.569 4.718 4.120 0.048 0.000 0.307 408 V C -2.516 173.581 176.094 0.006 0.000 1.051 408 V CA -2.267 60.050 62.300 0.027 0.000 0.893 408 V CB 1.652 33.500 31.823 0.041 0.000 0.999 408 V HN 0.542 nan 8.190 nan 0.000 0.426 409 P HA 0.230 nan 4.420 nan 0.000 0.271 409 P C 0.326 177.604 177.300 -0.036 0.000 1.216 409 P CA 0.112 63.160 63.100 -0.088 0.000 0.771 409 P CB 1.908 33.445 31.700 -0.272 0.000 0.864 410 V N 3.458 123.367 119.914 -0.008 0.000 2.721 410 V HA 0.192 4.341 4.120 0.048 0.000 0.236 410 V C 1.037 177.170 176.094 0.065 0.000 1.116 410 V CA 0.895 63.223 62.300 0.046 0.000 1.148 410 V CB -0.341 31.531 31.823 0.082 0.000 0.886 410 V HN 0.378 nan 8.190 nan 0.000 0.490 411 L N -0.784 120.491 121.223 0.087 0.000 2.359 411 L HA 0.880 5.249 4.340 0.048 0.000 0.256 411 L C -0.836 176.105 176.870 0.119 0.000 1.026 411 L CA -0.586 54.323 54.840 0.115 0.000 0.828 411 L CB 2.153 44.310 42.059 0.164 0.000 1.406 411 L HN 0.197 nan 8.230 nan 0.000 0.413 412 A N 0.309 123.211 122.820 0.136 0.000 2.454 412 A HA 0.648 4.997 4.320 0.048 0.000 0.302 412 A C -1.031 176.642 177.584 0.147 0.000 1.079 412 A CA -0.593 51.548 52.037 0.174 0.000 0.731 412 A CB 1.342 20.487 19.000 0.242 0.000 1.299 412 A HN 0.708 nan 8.150 nan 0.000 0.413 413 E N 0.647 120.949 120.200 0.169 0.000 2.373 413 E HA 0.195 4.573 4.350 0.048 0.000 0.267 413 E C -0.705 175.900 176.600 0.009 0.000 1.032 413 E CA 0.144 56.575 56.400 0.052 0.000 0.889 413 E CB 0.673 30.424 29.700 0.085 0.000 0.984 413 E HN 0.588 nan 8.360 nan 0.000 0.425 414 N N 1.212 119.855 118.700 -0.095 0.000 2.295 414 N HA 0.190 4.959 4.740 0.048 0.000 0.293 414 N C -0.911 174.512 175.510 -0.145 0.000 1.040 414 N CA -0.661 52.338 53.050 -0.085 0.000 0.840 414 N CB 1.577 40.025 38.487 -0.065 0.000 1.468 414 N HN 0.387 nan 8.380 nan 0.000 0.478 415 R N 1.106 121.536 120.500 -0.116 0.000 2.606 415 R HA 0.412 4.780 4.340 0.048 0.000 0.249 415 R C -0.523 175.711 176.300 -0.110 0.000 1.127 415 R CA -0.811 55.207 56.100 -0.136 0.000 1.133 415 R CB 0.770 30.988 30.300 -0.136 0.000 1.243 415 R HN 0.224 nan 8.270 nan 0.000 0.558 416 K N 0.964 121.296 120.400 -0.113 0.000 2.473 416 K HA -0.046 4.303 4.320 0.048 0.000 0.277 416 K C -0.397 176.151 176.600 -0.087 0.000 1.052 416 K CA 0.659 56.888 56.287 -0.096 0.000 1.114 416 K CB 0.447 32.885 32.500 -0.104 0.000 0.869 416 K HN 0.492 nan 8.250 nan 0.000 0.481 417 S N 1.012 116.674 115.700 -0.063 0.000 2.568 417 S HA 0.347 4.845 4.470 0.048 0.000 0.293 417 S C 0.541 175.114 174.600 -0.045 0.000 1.089 417 S CA -0.681 57.489 58.200 -0.049 0.000 0.945 417 S CB 1.554 64.745 63.200 -0.015 0.000 1.077 417 S HN 0.563 nan 8.310 nan 0.000 0.485 418 S N 2.115 117.784 115.700 -0.051 0.000 2.524 418 S HA 0.324 4.823 4.470 0.048 0.000 0.222 418 S C 0.453 175.022 174.600 -0.053 0.000 1.040 418 S CA -0.274 57.894 58.200 -0.053 0.000 0.915 418 S CB -0.140 63.019 63.200 -0.067 0.000 0.831 418 S HN 0.659 nan 8.310 nan 0.000 0.492 419 K N 1.190 121.553 120.400 -0.062 0.000 2.118 419 K HA 0.258 4.607 4.320 0.048 0.000 0.267 419 K C -1.076 175.495 176.600 -0.048 0.000 0.991 419 K CA -0.329 55.890 56.287 -0.113 0.000 0.916 419 K CB 0.207 32.600 32.500 -0.179 0.000 1.041 419 K HN 0.397 nan 8.250 nan 0.000 0.455 420 H N 0.476 119.529 119.070 -0.028 0.000 2.929 420 H HA -0.136 4.448 4.556 0.048 0.000 0.341 420 H C 0.627 175.940 175.328 -0.025 0.000 1.258 420 H CA 0.531 56.565 56.048 -0.023 0.000 1.185 420 H CB -1.272 28.477 29.762 -0.022 0.000 1.553 420 H HN 0.778 nan 8.280 nan 0.000 0.438 421 S N -1.779 113.957 115.700 0.061 0.000 2.406 421 S HA -0.112 4.387 4.470 0.048 0.000 0.224 421 S C 2.116 176.732 174.600 0.027 0.000 1.030 421 S CA 0.712 58.928 58.200 0.027 0.000 0.958 421 S CB 0.230 63.430 63.200 0.000 0.000 0.811 421 S HN 0.429 nan 8.310 nan 0.000 0.489 422 S N 2.058 117.780 115.700 0.035 0.000 2.387 422 S HA 0.193 4.692 4.470 0.048 0.000 0.226 422 S C 0.777 175.392 174.600 0.024 0.000 1.026 422 S CA 0.208 58.423 58.200 0.026 0.000 0.972 422 S CB -0.656 62.560 63.200 0.027 0.000 0.814 422 S HN 0.382 nan 8.310 nan 0.000 0.477 423 L N 2.637 123.882 121.223 0.037 0.000 2.490 423 L HA 0.123 4.492 4.340 0.048 0.000 0.274 423 L C 0.169 177.038 176.870 -0.002 0.000 1.201 423 L CA -0.256 54.590 54.840 0.010 0.000 0.869 423 L CB 0.224 42.273 42.059 -0.016 0.000 1.123 423 L HN 0.093 nan 8.230 nan 0.000 0.484 424 D N 1.092 121.487 120.400 -0.009 0.000 2.399 424 D HA -0.026 4.642 4.640 0.048 0.000 0.241 424 D C 0.866 177.155 176.300 -0.018 0.000 1.133 424 D CA -0.069 53.925 54.000 -0.010 0.000 0.890 424 D CB 1.177 41.974 40.800 -0.006 0.000 1.201 424 D HN 0.623 nan 8.370 nan 0.000 0.432 425 c N 2.696 121.285 118.600 -0.018 0.000 2.385 425 c HA -0.190 4.409 4.570 0.048 0.000 0.275 425 c C 2.494 176.571 174.090 -0.022 0.000 1.207 425 c CA 1.130 57.443 56.329 -0.027 0.000 1.760 425 c CB -0.846 41.644 42.510 -0.033 0.000 2.051 425 c HN 0.586 nan 8.230 nan 0.000 0.467 426 V N 1.070 120.979 119.914 -0.008 0.000 2.407 426 V HA -0.178 3.971 4.120 0.048 0.000 0.248 426 V C 2.248 178.342 176.094 -0.001 0.000 1.055 426 V CA 2.161 64.464 62.300 0.005 0.000 1.049 426 V CB -0.688 31.146 31.823 0.019 0.000 0.662 426 V HN 0.620 nan 8.190 nan 0.000 0.455 427 L N -0.998 120.216 121.223 -0.015 0.000 2.529 427 L HA 0.159 4.528 4.340 0.048 0.000 0.223 427 L C 1.452 178.280 176.870 -0.069 0.000 1.113 427 L CA 0.069 54.892 54.840 -0.028 0.000 0.861 427 L CB -0.177 41.868 42.059 -0.023 0.000 1.012 427 L HN 0.166 nan 8.230 nan 0.000 0.461 428 R N 2.164 122.615 120.500 -0.082 0.000 2.489 428 R HA 0.169 4.538 4.340 0.048 0.000 0.287 428 R C -2.255 173.954 176.300 -0.152 0.000 1.053 428 R CA -1.529 54.480 56.100 -0.153 0.000 1.036 428 R CB 0.625 30.869 30.300 -0.093 0.000 0.966 428 R HN -0.133 nan 8.270 nan 0.000 0.432 429 P HA 0.011 nan 4.420 nan 0.000 0.268 429 P C -0.724 176.545 177.300 -0.052 0.000 1.205 429 P CA -0.038 62.975 63.100 -0.144 0.000 0.771 429 P CB 0.729 32.313 31.700 -0.194 0.000 0.858 430 T N -1.280 113.275 114.554 0.001 0.000 2.869 430 T HA 0.193 4.572 4.350 0.048 0.000 0.295 430 T C 0.777 175.485 174.700 0.013 0.000 0.987 430 T CA -0.485 61.632 62.100 0.028 0.000 1.109 430 T CB 0.707 69.624 68.868 0.083 0.000 0.932 430 T HN 0.357 nan 8.240 nan 0.000 0.518 431 E N 1.742 121.949 120.200 0.013 0.000 2.447 431 E HA 0.276 4.655 4.350 0.048 0.000 0.195 431 E C 1.338 177.912 176.600 -0.043 0.000 1.028 431 E CA 0.150 56.545 56.400 -0.009 0.000 0.876 431 E CB -0.084 29.610 29.700 -0.009 0.000 0.885 431 E HN 1.083 nan 8.360 nan 0.000 0.500 432 G N 1.492 110.279 108.800 -0.022 0.000 2.741 432 G HA2 -0.265 3.724 3.960 0.048 0.000 0.222 432 G HA3 -0.265 3.724 3.960 0.048 0.000 0.222 432 G C -0.719 174.180 174.900 -0.002 0.000 1.364 432 G CA -0.121 44.935 45.100 -0.073 0.000 0.866 432 G HN 0.270 nan 8.290 nan 0.000 0.555 433 Y N -3.085 117.151 120.300 -0.107 0.000 2.625 433 Y HA 0.774 5.349 4.550 0.043 0.000 0.338 433 Y C -0.385 175.424 175.900 -0.151 0.000 1.123 433 Y CA -1.860 56.161 58.100 -0.130 0.000 1.046 433 Y CB 1.164 39.548 38.460 -0.128 0.000 1.299 433 Y HN 0.609 nan 8.280 nan 0.000 0.464 434 L N 3.194 124.453 121.223 0.060 0.000 2.259 434 L HA 0.686 5.054 4.340 0.048 0.000 0.288 434 L C 0.224 177.151 176.870 0.095 0.000 1.051 434 L CA -1.059 53.748 54.840 -0.056 0.000 0.824 434 L CB 1.051 43.050 42.059 -0.100 0.000 1.206 434 L HN 0.911 nan 8.230 nan 0.000 0.429 435 A N 4.424 127.287 122.820 0.073 0.000 2.492 435 A HA 0.496 4.845 4.320 0.048 0.000 0.254 435 A C 0.053 177.737 177.584 0.167 0.000 1.091 435 A CA -0.214 51.918 52.037 0.158 0.000 0.768 435 A CB 0.250 19.306 19.000 0.094 0.000 1.028 435 A HN 0.577 nan 8.150 nan 0.000 0.498 436 V N -0.702 119.333 119.914 0.201 0.000 3.040 436 V HA 0.922 5.071 4.120 0.048 0.000 0.312 436 V C 0.033 176.281 176.094 0.256 0.000 1.115 436 V CA -0.577 61.841 62.300 0.197 0.000 0.998 436 V CB 1.475 33.391 31.823 0.155 0.000 1.042 436 V HN 1.579 nan 8.190 nan 0.000 0.433 437 A N 2.306 125.280 122.820 0.257 0.000 2.288 437 A HA 0.861 5.210 4.320 0.048 0.000 0.320 437 A C -0.496 177.158 177.584 0.115 0.000 1.217 437 A CA -0.594 51.575 52.037 0.220 0.000 0.840 437 A CB 1.039 20.294 19.000 0.424 0.000 1.179 437 A HN 1.313 nan 8.150 nan 0.000 0.504 438 V N 2.981 122.912 119.914 0.028 0.000 2.715 438 V HA 0.739 4.888 4.120 0.048 0.000 0.310 438 V C 0.197 176.319 176.094 0.046 0.000 1.054 438 V CA -0.416 61.931 62.300 0.079 0.000 0.928 438 V CB 1.328 33.224 31.823 0.121 0.000 1.007 438 V HN 1.201 nan 8.190 nan 0.000 0.437 439 V N 1.154 121.141 119.914 0.122 0.000 3.160 439 V HA 0.778 4.927 4.120 0.048 0.000 0.310 439 V C -0.814 175.380 176.094 0.168 0.000 1.181 439 V CA -1.289 61.067 62.300 0.093 0.000 1.047 439 V CB 2.224 34.075 31.823 0.046 0.000 1.068 439 V HN 0.690 nan 8.190 nan 0.000 0.441 440 K N 1.326 121.759 120.400 0.055 0.000 2.205 440 K HA 0.386 4.734 4.320 0.048 0.000 0.279 440 K C 1.011 177.568 176.600 -0.073 0.000 1.027 440 K CA -0.003 56.242 56.287 -0.069 0.000 0.932 440 K CB 1.340 33.765 32.500 -0.126 0.000 1.032 440 K HN 0.837 nan 8.250 nan 0.000 0.466 441 K N 2.734 123.059 120.400 -0.125 0.000 2.057 441 K HA -0.173 4.175 4.320 0.048 0.000 0.207 441 K C 1.391 177.950 176.600 -0.067 0.000 1.049 441 K CA 1.648 57.890 56.287 -0.076 0.000 0.931 441 K CB -0.067 32.374 32.500 -0.097 0.000 0.714 441 K HN 0.681 nan 8.250 nan 0.000 0.440 442 A N 1.526 124.289 122.820 -0.094 0.000 2.076 442 A HA -0.146 4.203 4.320 0.048 0.000 0.220 442 A C 1.334 178.888 177.584 -0.050 0.000 1.160 442 A CA 1.110 53.104 52.037 -0.072 0.000 0.653 442 A CB -0.450 18.499 19.000 -0.085 0.000 0.801 442 A HN 0.365 nan 8.150 nan 0.000 0.455 443 N N 1.626 120.298 118.700 -0.047 0.000 3.254 443 N HA 0.058 4.827 4.740 0.048 0.000 0.308 443 N C -0.786 174.716 175.510 -0.014 0.000 1.281 443 N CA 0.067 53.100 53.050 -0.030 0.000 1.212 443 N CB -0.115 38.354 38.487 -0.029 0.000 1.478 443 N HN 0.596 nan 8.380 nan 0.000 0.548 444 E N -0.977 119.214 120.200 -0.014 0.000 2.398 444 E HA 0.257 4.636 4.350 0.048 0.000 0.263 444 E C 1.177 177.778 176.600 0.003 0.000 1.046 444 E CA 0.251 56.648 56.400 -0.004 0.000 0.908 444 E CB 0.576 30.272 29.700 -0.007 0.000 0.963 444 E HN 0.425 nan 8.360 nan 0.000 0.431 445 G N 1.606 110.413 108.800 0.012 0.000 2.358 445 G HA2 -0.298 3.691 3.960 0.048 0.000 0.224 445 G HA3 -0.298 3.691 3.960 0.048 0.000 0.224 445 G C 0.060 174.975 174.900 0.026 0.000 1.073 445 G CA 0.017 45.126 45.100 0.016 0.000 0.635 445 G HN 0.443 nan 8.290 nan 0.000 0.509 446 L N 3.450 124.688 121.223 0.026 0.000 2.597 446 L HA 0.578 4.947 4.340 0.048 0.000 0.271 446 L C 0.952 177.864 176.870 0.070 0.000 1.157 446 L CA 1.150 56.013 54.840 0.038 0.000 0.928 446 L CB 0.055 42.130 42.059 0.027 0.000 1.216 446 L HN 0.719 nan 8.230 nan 0.000 0.481 447 T N 1.079 115.686 114.554 0.088 0.000 2.930 447 T HA 0.155 4.533 4.350 0.048 0.000 0.290 447 T C 0.798 175.617 174.700 0.197 0.000 1.052 447 T CA -0.686 61.501 62.100 0.145 0.000 1.017 447 T CB 0.658 69.606 68.868 0.134 0.000 1.137 447 T HN 0.694 nan 8.240 nan 0.000 0.511 448 W N 1.756 123.113 121.300 0.095 0.000 2.316 448 W HA -0.204 4.479 4.660 0.038 0.000 0.279 448 W C 0.671 177.268 176.519 0.130 0.000 1.208 448 W CA 1.579 59.001 57.345 0.127 0.000 1.182 448 W CB -0.243 29.277 29.460 0.100 0.000 1.134 448 W HN 0.689 nan 8.180 nan 0.000 0.560 449 N N -0.257 118.533 118.700 0.151 0.000 2.353 449 N HA -0.067 4.701 4.740 0.048 0.000 0.185 449 N C 0.917 176.430 175.510 0.004 0.000 1.098 449 N CA 1.183 54.274 53.050 0.068 0.000 0.872 449 N CB 0.146 38.709 38.487 0.127 0.000 0.970 449 N HN 0.047 nan 8.380 nan 0.000 0.467 450 S N -0.266 115.434 115.700 0.001 0.000 2.581 450 S HA 0.319 4.818 4.470 0.048 0.000 0.245 450 S C 1.250 175.822 174.600 -0.046 0.000 1.115 450 S CA -0.469 57.714 58.200 -0.027 0.000 1.093 450 S CB -0.288 62.909 63.200 -0.004 0.000 0.853 450 S HN 0.089 nan 8.310 nan 0.000 0.479 451 L N 0.530 121.711 121.223 -0.071 0.000 2.240 451 L HA 0.205 4.574 4.340 0.048 0.000 0.211 451 L C 1.525 178.228 176.870 -0.279 0.000 1.106 451 L CA 0.506 55.342 54.840 -0.007 0.000 0.793 451 L CB -0.139 41.987 42.059 0.112 0.000 0.927 451 L HN 0.369 nan 8.230 nan 0.000 0.446 452 K N 1.124 121.138 120.400 -0.642 0.000 2.511 452 K HA -0.135 4.214 4.320 0.048 0.000 0.280 452 K C -0.020 176.254 176.600 -0.544 0.000 1.008 452 K CA 0.548 56.150 56.287 -1.142 0.000 1.050 452 K CB 0.359 32.361 32.500 -0.831 0.000 0.889 452 K HN 0.132 nan 8.250 nan 0.000 0.484 453 D N 0.918 121.023 120.400 -0.492 0.000 3.046 453 D HA -0.170 4.498 4.640 0.048 0.000 0.210 453 D C -0.216 176.069 176.300 -0.024 0.000 1.124 453 D CA 1.196 55.091 54.000 -0.175 0.000 0.986 453 D CB -0.371 40.344 40.800 -0.141 0.000 1.118 453 D HN 0.492 nan 8.370 nan 0.000 0.416 454 K N 0.530 120.967 120.400 0.062 0.000 2.140 454 K HA 0.362 4.711 4.320 0.048 0.000 0.237 454 K C 0.879 177.594 176.600 0.193 0.000 1.045 454 K CA -0.127 56.244 56.287 0.141 0.000 0.896 454 K CB 0.692 33.283 32.500 0.151 0.000 1.122 454 K HN 0.038 nan 8.250 nan 0.000 0.503 455 K N 0.916 121.336 120.400 0.034 0.000 2.159 455 K HA 0.270 4.619 4.320 0.048 0.000 0.266 455 K C -0.385 176.064 176.600 -0.253 0.000 0.975 455 K CA -0.437 55.819 56.287 -0.053 0.000 0.865 455 K CB 1.486 33.958 32.500 -0.048 0.000 1.087 455 K HN 0.660 nan 8.250 nan 0.000 0.446 456 S N 0.345 115.842 115.700 -0.339 0.000 2.568 456 S HA 0.564 5.063 4.470 0.048 0.000 0.293 456 S C -0.657 173.827 174.600 -0.194 0.000 1.089 456 S CA -0.883 57.005 58.200 -0.521 0.000 0.945 456 S CB 1.169 63.737 63.200 -1.054 0.000 1.077 456 S HN 0.602 nan 8.310 nan 0.000 0.485 457 c N 3.097 121.513 118.600 -0.307 0.000 2.346 457 c HA 0.629 5.227 4.570 0.048 0.000 0.326 457 c C -0.191 173.841 174.090 -0.096 0.000 1.224 457 c CA -0.566 55.691 56.329 -0.121 0.000 1.408 457 c CB -0.679 41.701 42.510 -0.216 0.000 2.089 457 c HN 0.905 nan 8.230 nan 0.000 0.456 458 H N 1.010 120.178 119.070 0.163 0.000 2.621 458 H HA 0.294 4.882 4.556 0.053 0.000 0.360 458 H C 0.936 176.350 175.328 0.143 0.000 1.163 458 H CA -0.162 56.044 56.048 0.262 0.000 1.194 458 H CB 1.975 31.970 29.762 0.388 0.000 1.649 458 H HN 0.655 nan 8.280 nan 0.000 0.532 459 T N -0.240 114.428 114.554 0.189 0.000 2.737 459 T HA 0.199 4.578 4.350 0.048 0.000 0.265 459 T C 0.837 175.474 174.700 -0.104 0.000 1.038 459 T CA 0.697 62.759 62.100 -0.063 0.000 1.144 459 T CB 0.182 68.900 68.868 -0.249 0.000 0.866 459 T HN 0.737 nan 8.240 nan 0.000 0.434 460 A N -0.318 122.523 122.820 0.036 0.000 2.550 460 A HA 0.540 4.889 4.320 0.048 0.000 0.295 460 A C -0.675 176.893 177.584 -0.027 0.000 1.001 460 A CA -0.835 51.238 52.037 0.061 0.000 0.660 460 A CB 0.500 19.580 19.000 0.135 0.000 1.308 460 A HN 0.324 nan 8.150 nan 0.000 0.426 461 V N 2.104 121.861 119.914 -0.263 0.000 2.928 461 V HA 0.193 4.342 4.120 0.048 0.000 0.307 461 V C 0.936 176.763 176.094 -0.445 0.000 1.105 461 V CA 1.926 63.766 62.300 -0.767 0.000 1.223 461 V CB 0.244 31.564 31.823 -0.838 0.000 0.930 461 V HN 1.129 nan 8.190 nan 0.000 0.499 462 D N 0.613 120.717 120.400 -0.493 0.000 2.978 462 D HA -0.175 4.494 4.640 0.048 0.000 0.205 462 D C 0.594 176.732 176.300 -0.270 0.000 1.093 462 D CA 1.400 55.263 54.000 -0.229 0.000 1.006 462 D CB -0.643 40.055 40.800 -0.171 0.000 1.116 462 D HN 0.734 nan 8.370 nan 0.000 0.419 463 R N -0.123 120.244 120.500 -0.221 0.000 2.546 463 R HA 0.503 4.872 4.340 0.048 0.000 0.266 463 R C 1.643 177.984 176.300 0.069 0.000 1.086 463 R CA 0.004 55.990 56.100 -0.190 0.000 1.160 463 R CB 0.449 30.626 30.300 -0.205 0.000 1.138 463 R HN -0.070 nan 8.270 nan 0.000 0.567 464 T N 0.723 115.358 114.554 0.134 0.000 2.612 464 T HA -0.165 4.214 4.350 0.048 0.000 0.259 464 T C 1.732 176.524 174.700 0.154 0.000 1.065 464 T CA 1.715 63.920 62.100 0.175 0.000 1.167 464 T CB -0.246 68.689 68.868 0.111 0.000 0.863 464 T HN 0.717 nan 8.240 nan 0.000 0.407 465 A N 0.864 123.834 122.820 0.251 0.000 2.021 465 A HA 0.360 4.709 4.320 0.048 0.000 0.216 465 A C 2.488 180.218 177.584 0.243 0.000 1.163 465 A CA 1.348 53.548 52.037 0.271 0.000 0.676 465 A CB -0.952 18.322 19.000 0.457 0.000 0.818 465 A HN 0.514 nan 8.150 nan 0.000 0.453 466 G N -2.171 106.762 108.800 0.221 0.000 2.408 466 G HA2 -0.071 3.917 3.960 0.048 0.000 0.215 466 G HA3 -0.071 3.917 3.960 0.048 0.000 0.215 466 G C 1.327 176.444 174.900 0.361 0.000 1.156 466 G CA 1.021 46.283 45.100 0.270 0.000 0.793 466 G HN 0.595 nan 8.290 nan 0.000 0.535 467 W N -0.237 121.085 121.300 0.036 0.000 4.654 467 W HA 0.123 4.815 4.660 0.052 0.000 0.196 467 W C 1.568 178.022 176.519 -0.108 0.000 0.957 467 W CA 0.141 57.468 57.345 -0.030 0.000 2.022 467 W CB -0.176 29.235 29.460 -0.081 0.000 0.791 467 W HN 0.048 nan 8.180 nan 0.000 0.953 468 N N 1.569 120.346 118.700 0.129 0.000 2.120 468 N HA -0.152 4.617 4.740 0.048 0.000 0.188 468 N C 1.578 177.063 175.510 -0.043 0.000 1.024 468 N CA 1.861 54.940 53.050 0.048 0.000 0.852 468 N CB -0.531 38.059 38.487 0.171 0.000 1.003 468 N HN 0.098 nan 8.380 nan 0.000 0.424 469 I N 1.823 122.380 120.570 -0.022 0.000 2.133 469 I HA -0.119 4.080 4.170 0.048 0.000 0.238 469 I C -0.620 175.412 176.117 -0.141 0.000 1.074 469 I CA 1.237 62.504 61.300 -0.055 0.000 1.342 469 I CB -2.267 35.707 38.000 -0.043 0.000 1.053 469 I HN 0.066 nan 8.210 nan 0.000 0.404 470 P HA -0.140 nan 4.420 nan 0.000 0.215 470 P C 1.899 178.964 177.300 -0.393 0.000 1.157 470 P CA 1.522 64.396 63.100 -0.377 0.000 0.863 470 P CB -0.117 30.940 31.700 -1.073 0.000 0.787 471 M N -0.531 118.714 119.600 -0.591 0.000 2.229 471 M HA -0.000 4.508 4.480 0.048 0.000 0.264 471 M C 2.425 178.483 176.300 -0.403 0.000 1.063 471 M CA 1.660 56.557 55.300 -0.671 0.000 1.114 471 M CB -2.334 29.509 32.600 -1.263 0.000 1.387 471 M HN -0.003 nan 8.290 nan 0.000 0.420 472 G N 0.555 109.181 108.800 -0.289 0.000 2.421 472 G HA2 -0.165 3.823 3.960 0.048 0.000 0.216 472 G HA3 -0.165 3.823 3.960 0.048 0.000 0.216 472 G C 1.674 176.512 174.900 -0.103 0.000 1.171 472 G CA 0.564 45.573 45.100 -0.152 0.000 0.775 472 G HN 0.429 nan 8.290 nan 0.000 0.543 473 L N 0.115 121.292 121.223 -0.076 0.000 2.083 473 L HA -0.017 4.352 4.340 0.048 0.000 0.209 473 L C 2.807 179.669 176.870 -0.013 0.000 1.083 473 L CA 0.724 55.570 54.840 0.010 0.000 0.752 473 L CB -0.340 41.789 42.059 0.117 0.000 0.899 473 L HN 0.201 nan 8.230 nan 0.000 0.433 474 I N -1.193 119.283 120.570 -0.157 0.000 2.353 474 I HA -0.188 4.011 4.170 0.048 0.000 0.248 474 I C 2.383 178.332 176.117 -0.279 0.000 1.119 474 I CA 0.620 61.698 61.300 -0.370 0.000 1.417 474 I CB -0.168 37.358 38.000 -0.790 0.000 1.078 474 I HN 0.010 nan 8.210 nan 0.000 0.421 475 V N 1.114 120.921 119.914 -0.178 0.000 2.307 475 V HA -0.252 3.896 4.120 0.048 0.000 0.245 475 V C 2.202 178.267 176.094 -0.049 0.000 1.045 475 V CA 1.845 64.099 62.300 -0.076 0.000 1.024 475 V CB -0.838 30.976 31.823 -0.015 0.000 0.651 475 V HN 0.415 nan 8.190 nan 0.000 0.449 476 N N 0.385 119.059 118.700 -0.042 0.000 2.013 476 N HA -0.212 4.557 4.740 0.048 0.000 0.195 476 N C 1.947 177.452 175.510 -0.007 0.000 1.051 476 N CA 1.762 54.802 53.050 -0.017 0.000 0.851 476 N CB -0.515 37.965 38.487 -0.012 0.000 1.044 476 N HN 0.562 nan 8.380 nan 0.000 0.422 477 Q N -0.682 119.118 119.800 0.000 0.000 2.197 477 Q HA -0.082 4.287 4.340 0.048 0.000 0.207 477 Q C 1.375 177.380 176.000 0.008 0.000 0.984 477 Q CA 1.473 57.291 55.803 0.025 0.000 0.869 477 Q CB -0.125 28.658 28.738 0.074 0.000 0.906 477 Q HN 0.369 nan 8.270 nan 0.000 0.426 478 T N -1.566 112.973 114.554 -0.024 0.000 3.051 478 T HA 0.135 4.514 4.350 0.048 0.000 0.255 478 T C 0.968 175.669 174.700 0.002 0.000 1.085 478 T CA 0.697 62.792 62.100 -0.008 0.000 1.109 478 T CB 0.326 69.178 68.868 -0.027 0.000 0.921 478 T HN 0.562 nan 8.240 nan 0.000 0.488 479 G N 1.780 110.578 108.800 -0.003 0.000 2.176 479 G HA2 -0.196 3.792 3.960 0.048 0.000 0.252 479 G HA3 -0.196 3.792 3.960 0.048 0.000 0.252 479 G C 0.138 175.040 174.900 0.003 0.000 1.024 479 G CA 0.496 45.597 45.100 0.002 0.000 0.755 479 G HN 0.801 nan 8.290 nan 0.000 0.507 480 S N -2.043 113.658 115.700 0.001 0.000 2.546 480 S HA 0.452 4.950 4.470 0.048 0.000 0.272 480 S C 0.881 175.487 174.600 0.010 0.000 1.140 480 S CA 0.148 58.350 58.200 0.002 0.000 0.920 480 S CB 0.933 64.135 63.200 0.003 0.000 1.083 480 S HN 0.707 nan 8.310 nan 0.000 0.476 481 c N 3.862 122.464 118.600 0.004 0.000 2.546 481 c HA 0.342 4.941 4.570 0.048 0.000 0.275 481 c C 2.103 176.120 174.090 -0.121 0.000 1.393 481 c CA 0.499 56.834 56.329 0.011 0.000 1.703 481 c CB -2.003 40.510 42.510 0.004 0.000 1.710 481 c HN 0.858 nan 8.230 nan 0.000 0.581 482 A N 0.790 123.554 122.820 -0.093 0.000 2.281 482 A HA 0.178 4.526 4.320 0.048 0.000 0.231 482 A C 1.375 178.888 177.584 -0.119 0.000 1.317 482 A CA -0.173 51.778 52.037 -0.143 0.000 0.959 482 A CB -1.089 17.877 19.000 -0.056 0.000 0.900 482 A HN 0.755 nan 8.150 nan 0.000 0.497 483 F N 0.826 120.784 119.950 0.014 0.000 2.257 483 F HA -0.304 4.252 4.527 0.049 0.000 0.302 483 F C 1.607 177.459 175.800 0.087 0.000 1.056 483 F CA 1.202 59.195 58.000 -0.012 0.000 1.353 483 F CB -0.558 38.385 39.000 -0.095 0.000 1.064 483 F HN 0.445 nan 8.300 nan 0.000 0.520 484 D N 0.635 121.040 120.400 0.010 0.000 2.371 484 D HA -0.157 4.512 4.640 0.048 0.000 0.221 484 D C 1.040 177.423 176.300 0.138 0.000 0.986 484 D CA 0.920 55.012 54.000 0.155 0.000 0.899 484 D CB -0.530 40.268 40.800 -0.004 0.000 0.902 484 D HN 0.651 nan 8.370 nan 0.000 0.530 485 E N -1.371 118.892 120.200 0.105 0.000 2.562 485 E HA 0.101 4.479 4.350 0.048 0.000 0.214 485 E C 0.765 177.418 176.600 0.088 0.000 0.979 485 E CA -0.430 56.018 56.400 0.080 0.000 1.002 485 E CB 0.122 29.838 29.700 0.027 0.000 1.048 485 E HN 0.152 nan 8.360 nan 0.000 0.488 486 F N 0.696 120.617 119.950 -0.048 0.000 2.118 486 F HA 0.091 4.642 4.527 0.042 0.000 0.293 486 F C 0.428 176.077 175.800 -0.252 0.000 1.102 486 F CA 0.754 58.628 58.000 -0.209 0.000 1.247 486 F CB 0.328 39.107 39.000 -0.369 0.000 1.017 486 F HN -0.212 nan 8.300 nan 0.000 0.475 487 F N 0.597 120.660 119.950 0.189 0.000 2.379 487 F HA 0.219 4.771 4.527 0.041 0.000 0.332 487 F C 1.756 177.583 175.800 0.045 0.000 1.096 487 F CA -0.249 57.798 58.000 0.079 0.000 1.105 487 F CB 1.048 40.196 39.000 0.247 0.000 1.189 487 F HN -0.044 nan 8.300 nan 0.000 0.515 488 S N 1.092 116.916 115.700 0.207 0.000 2.357 488 S HA -0.009 4.490 4.470 0.048 0.000 0.221 488 S C 0.120 174.803 174.600 0.139 0.000 1.031 488 S CA 0.539 58.808 58.200 0.115 0.000 0.982 488 S CB -0.302 62.933 63.200 0.058 0.000 0.853 488 S HN 0.700 nan 8.310 nan 0.000 0.458 489 Q N -0.110 119.782 119.800 0.154 0.000 2.345 489 Q HA 0.745 5.114 4.340 0.048 0.000 0.275 489 Q C -1.577 174.504 176.000 0.135 0.000 1.063 489 Q CA -0.623 55.258 55.803 0.131 0.000 0.819 489 Q CB 2.438 31.225 28.738 0.081 0.000 1.356 489 Q HN 0.257 nan 8.270 nan 0.000 0.418 490 S N 0.179 115.970 115.700 0.151 0.000 2.685 490 S HA 0.569 5.068 4.470 0.048 0.000 0.282 490 S C -1.460 173.236 174.600 0.160 0.000 1.159 490 S CA -0.675 57.621 58.200 0.160 0.000 0.833 490 S CB 1.887 65.235 63.200 0.247 0.000 1.151 490 S HN 0.736 nan 8.310 nan 0.000 0.485 491 c N 2.469 121.186 118.600 0.196 0.000 2.521 491 c HA 0.791 5.390 4.570 0.048 0.000 0.291 491 c C -0.015 174.230 174.090 0.259 0.000 1.074 491 c CA -0.339 56.115 56.329 0.209 0.000 1.495 491 c CB -1.477 41.166 42.510 0.221 0.000 1.862 491 c HN 0.852 nan 8.230 nan 0.000 0.418 492 A N 7.430 130.368 122.820 0.197 0.000 2.654 492 A HA 0.634 4.983 4.320 0.048 0.000 0.345 492 A C -2.711 174.916 177.584 0.073 0.000 1.368 492 A CA -1.196 50.929 52.037 0.147 0.000 0.895 492 A CB 0.010 19.063 19.000 0.089 0.000 1.143 492 A HN 0.690 nan 8.150 nan 0.000 0.490 493 P HA 0.279 nan 4.420 nan 0.000 0.263 493 P C 1.130 178.469 177.300 0.065 0.000 1.195 493 P CA 1.825 65.013 63.100 0.146 0.000 0.762 493 P CB 0.840 32.729 31.700 0.315 0.000 0.799 494 G N 1.729 110.544 108.800 0.024 0.000 2.231 494 G HA2 -0.053 3.936 3.960 0.048 0.000 0.206 494 G HA3 -0.053 3.936 3.960 0.048 0.000 0.206 494 G C 0.378 175.237 174.900 -0.067 0.000 0.996 494 G CA -0.009 45.076 45.100 -0.024 0.000 0.645 494 G HN 0.810 nan 8.290 nan 0.000 0.498 495 A N 0.076 122.856 122.820 -0.066 0.000 2.259 495 A HA 0.587 4.936 4.320 0.048 0.000 0.278 495 A C 0.295 177.885 177.584 0.011 0.000 1.107 495 A CA 0.444 52.458 52.037 -0.039 0.000 0.828 495 A CB 0.289 19.285 19.000 -0.006 0.000 1.111 495 A HN 0.398 nan 8.150 nan 0.000 0.498 496 D N 0.045 120.463 120.400 0.030 0.000 2.434 496 D HA 0.150 4.818 4.640 0.048 0.000 0.252 496 D C -1.601 174.722 176.300 0.037 0.000 1.185 496 D CA -1.466 52.553 54.000 0.031 0.000 0.886 496 D CB 0.879 41.700 40.800 0.035 0.000 1.148 496 D HN 0.049 nan 8.370 nan 0.000 0.483 497 P HA -0.167 nan 4.420 nan 0.000 0.217 497 P C 0.565 177.888 177.300 0.037 0.000 1.151 497 P CA 1.641 64.761 63.100 0.033 0.000 0.849 497 P CB 0.202 31.916 31.700 0.023 0.000 0.787 498 K N -0.548 119.872 120.400 0.033 0.000 2.486 498 K HA 0.047 4.396 4.320 0.048 0.000 0.194 498 K C 1.021 177.646 176.600 0.042 0.000 1.033 498 K CA 0.237 56.544 56.287 0.033 0.000 1.004 498 K CB -0.247 32.268 32.500 0.026 0.000 0.798 498 K HN 0.257 nan 8.250 nan 0.000 0.495 499 S N 0.470 116.201 115.700 0.052 0.000 2.672 499 S HA 0.166 4.664 4.470 0.048 0.000 0.276 499 S C 1.232 175.880 174.600 0.080 0.000 1.207 499 S CA -0.974 57.264 58.200 0.065 0.000 1.002 499 S CB 1.499 64.744 63.200 0.076 0.000 0.998 499 S HN 0.293 nan 8.310 nan 0.000 0.542 500 R N 0.500 121.055 120.500 0.091 0.000 2.159 500 R HA -0.032 4.337 4.340 0.048 0.000 0.237 500 R C 1.590 177.973 176.300 0.139 0.000 1.131 500 R CA 1.328 57.492 56.100 0.106 0.000 0.982 500 R CB -1.088 29.276 30.300 0.107 0.000 0.868 500 R HN 0.680 nan 8.270 nan 0.000 0.453 501 L N 0.395 121.716 121.223 0.163 0.000 2.549 501 L HA -0.094 4.274 4.340 0.048 0.000 0.230 501 L C 1.454 178.412 176.870 0.147 0.000 1.162 501 L CA 0.490 55.445 54.840 0.190 0.000 0.834 501 L CB -0.005 42.193 42.059 0.231 0.000 0.947 501 L HN 0.368 nan 8.230 nan 0.000 0.452 502 c N -1.694 116.976 118.600 0.118 0.000 3.183 502 c HA 0.297 4.896 4.570 0.048 0.000 0.285 502 c C 2.693 176.846 174.090 0.104 0.000 1.313 502 c CA -0.118 56.274 56.329 0.105 0.000 1.711 502 c CB -0.272 42.285 42.510 0.079 0.000 2.135 502 c HN 0.563 nan 8.230 nan 0.000 0.651 503 A N 0.804 123.684 122.820 0.101 0.000 1.958 503 A HA -0.169 4.180 4.320 0.048 0.000 0.221 503 A C 1.636 179.277 177.584 0.095 0.000 1.178 503 A CA 1.862 53.951 52.037 0.087 0.000 0.642 503 A CB -0.315 18.734 19.000 0.081 0.000 0.816 503 A HN 0.456 nan 8.150 nan 0.000 0.453 504 L N -0.714 120.577 121.223 0.114 0.000 2.607 504 L HA 0.156 4.525 4.340 0.048 0.000 0.228 504 L C 0.647 177.665 176.870 0.246 0.000 1.123 504 L CA -0.181 54.737 54.840 0.129 0.000 0.890 504 L CB -0.742 41.356 42.059 0.064 0.000 1.103 504 L HN 0.363 nan 8.230 nan 0.000 0.468 505 c N -0.652 118.082 118.600 0.224 0.000 2.657 505 c HA 0.449 5.047 4.570 0.048 0.000 0.404 505 c C 1.882 176.034 174.090 0.103 0.000 1.291 505 c CA 0.015 56.488 56.329 0.239 0.000 2.218 505 c CB 0.733 43.335 42.510 0.152 0.000 2.687 505 c HN 0.556 nan 8.230 nan 0.000 0.634 506 A N 1.333 124.107 122.820 -0.077 0.000 2.167 506 A HA 0.572 4.921 4.320 0.048 0.000 0.208 506 A C 1.192 178.712 177.584 -0.107 0.000 1.198 506 A CA 1.042 52.998 52.037 -0.135 0.000 0.863 506 A CB -0.817 17.986 19.000 -0.327 0.000 0.904 506 A HN 2.126 nan 8.150 nan 0.000 0.484 507 G N 0.741 109.478 108.800 -0.105 0.000 2.693 507 G HA2 -0.103 3.886 3.960 0.048 0.000 0.226 507 G HA3 -0.103 3.886 3.960 0.048 0.000 0.226 507 G C -0.270 174.572 174.900 -0.096 0.000 1.354 507 G CA 0.098 45.153 45.100 -0.075 0.000 0.873 507 G HN 0.970 nan 8.290 nan 0.000 0.562 508 D N -0.747 119.615 120.400 -0.064 0.000 2.425 508 D HA 0.308 4.977 4.640 0.048 0.000 0.274 508 D C 1.157 177.427 176.300 -0.051 0.000 1.242 508 D CA 0.275 54.241 54.000 -0.057 0.000 1.060 508 D CB -0.019 40.759 40.800 -0.037 0.000 1.112 508 D HN 0.283 nan 8.370 nan 0.000 0.561 509 D N -1.013 119.368 120.400 -0.033 0.000 2.149 509 D HA -0.168 4.500 4.640 0.048 0.000 0.198 509 D C 1.668 177.957 176.300 -0.018 0.000 0.990 509 D CA 1.207 55.194 54.000 -0.022 0.000 0.839 509 D CB 0.028 40.824 40.800 -0.007 0.000 0.948 509 D HN 0.477 nan 8.370 nan 0.000 0.460 510 Q N -1.011 118.779 119.800 -0.017 0.000 2.425 510 Q HA 0.131 4.500 4.340 0.048 0.000 0.204 510 Q C 1.044 177.035 176.000 -0.015 0.000 0.933 510 Q CA 0.508 56.303 55.803 -0.013 0.000 0.939 510 Q CB 0.624 29.356 28.738 -0.011 0.000 1.044 510 Q HN 0.343 nan 8.270 nan 0.000 0.513 511 G N 0.358 109.144 108.800 -0.024 0.000 2.157 511 G HA2 -0.260 3.728 3.960 0.048 0.000 0.248 511 G HA3 -0.260 3.728 3.960 0.048 0.000 0.248 511 G C 0.048 174.936 174.900 -0.020 0.000 0.979 511 G CA 0.024 45.110 45.100 -0.024 0.000 0.650 511 G HN 0.234 nan 8.290 nan 0.000 0.529 512 L N -0.297 120.914 121.223 -0.021 0.000 2.468 512 L HA 0.553 4.922 4.340 0.048 0.000 0.254 512 L C 1.077 177.933 176.870 -0.024 0.000 1.171 512 L CA -0.035 54.794 54.840 -0.018 0.000 0.809 512 L CB 0.408 42.457 42.059 -0.016 0.000 1.155 512 L HN 0.078 nan 8.230 nan 0.000 0.473 513 D N -0.021 120.366 120.400 -0.021 0.000 2.870 513 D HA -0.183 4.486 4.640 0.048 0.000 0.228 513 D C 0.122 176.409 176.300 -0.022 0.000 1.147 513 D CA 0.902 54.886 54.000 -0.026 0.000 0.757 513 D CB -0.859 39.918 40.800 -0.038 0.000 1.091 513 D HN 0.432 nan 8.370 nan 0.000 0.429 514 K N -0.305 120.088 120.400 -0.012 0.000 2.466 514 K HA 0.135 4.483 4.320 0.048 0.000 0.278 514 K C 0.941 177.551 176.600 0.015 0.000 1.048 514 K CA 0.774 57.062 56.287 0.001 0.000 1.088 514 K CB 0.041 32.546 32.500 0.009 0.000 0.884 514 K HN 0.443 nan 8.250 nan 0.000 0.478 515 c N 2.365 120.984 118.600 0.031 0.000 4.933 515 c HA -0.196 4.403 4.570 0.048 0.000 0.249 515 c C 0.594 174.709 174.090 0.042 0.000 1.406 515 c CA 0.354 56.717 56.329 0.056 0.000 1.505 515 c CB -2.579 39.964 42.510 0.055 0.000 1.870 515 c HN 0.758 nan 8.230 nan 0.000 0.651 516 V N -0.129 119.787 119.914 0.002 0.000 2.763 516 V HA 0.400 4.548 4.120 0.048 0.000 0.306 516 V C -1.177 174.877 176.094 -0.066 0.000 1.059 516 V CA -0.083 62.195 62.300 -0.037 0.000 1.138 516 V CB 0.553 32.335 31.823 -0.069 0.000 0.940 516 V HN 0.418 nan 8.190 nan 0.000 0.489 517 P HA 0.284 nan 4.420 nan 0.000 0.214 517 P C -0.974 175.949 177.300 -0.628 0.000 1.826 517 P CA 0.086 63.132 63.100 -0.090 0.000 0.977 517 P CB -0.584 31.182 31.700 0.109 0.000 1.930 518 N N -1.818 116.273 118.700 -1.014 0.000 2.823 518 N HA 0.086 4.855 4.740 0.048 0.000 0.251 518 N C 0.618 175.646 175.510 -0.804 0.000 1.392 518 N CA -0.677 51.750 53.050 -1.039 0.000 0.864 518 N CB 0.148 38.388 38.487 -0.412 0.000 1.481 518 N HN -0.211 nan 8.380 nan 0.000 0.508 519 S N -0.286 115.185 115.700 -0.382 0.000 2.488 519 S HA -0.180 4.318 4.470 0.048 0.000 0.246 519 S C 1.010 175.601 174.600 -0.014 0.000 0.992 519 S CA 0.845 59.037 58.200 -0.014 0.000 0.963 519 S CB -0.499 62.756 63.200 0.092 0.000 0.754 519 S HN 0.592 nan 8.310 nan 0.000 0.519 520 K N 0.622 120.971 120.400 -0.084 0.000 2.283 520 K HA 0.010 4.358 4.320 0.048 0.000 0.202 520 K C 0.732 177.303 176.600 -0.049 0.000 1.048 520 K CA 0.869 57.123 56.287 -0.054 0.000 0.948 520 K CB -0.079 32.382 32.500 -0.066 0.000 0.742 520 K HN 0.523 nan 8.250 nan 0.000 0.458 521 E N 1.892 122.066 120.200 -0.044 0.000 2.257 521 E HA -0.032 4.347 4.350 0.048 0.000 0.278 521 E C 0.560 177.149 176.600 -0.019 0.000 1.049 521 E CA 0.231 56.620 56.400 -0.019 0.000 0.876 521 E CB 1.105 30.837 29.700 0.053 0.000 1.035 521 E HN -0.087 nan 8.360 nan 0.000 0.419 522 K N 3.361 123.654 120.400 -0.178 0.000 2.173 522 K HA -0.197 4.151 4.320 0.048 0.000 0.207 522 K C 0.022 176.472 176.600 -0.251 0.000 1.046 522 K CA 1.381 57.471 56.287 -0.330 0.000 0.929 522 K CB -0.037 32.066 32.500 -0.662 0.000 0.720 522 K HN 0.603 nan 8.250 nan 0.000 0.453 523 Y N -1.321 118.994 120.300 0.025 0.000 2.720 523 Y HA 0.152 4.733 4.550 0.052 0.000 0.277 523 Y C -0.423 175.532 175.900 0.090 0.000 1.144 523 Y CA -1.342 56.767 58.100 0.015 0.000 1.221 523 Y CB -0.612 37.845 38.460 -0.005 0.000 1.163 523 Y HN -0.003 nan 8.280 nan 0.000 0.537 524 Y N 1.202 121.574 120.300 0.119 0.000 2.304 524 Y HA 0.531 5.112 4.550 0.051 0.000 0.327 524 Y C 1.010 176.970 175.900 0.100 0.000 1.209 524 Y CA 0.425 58.585 58.100 0.100 0.000 1.299 524 Y CB 0.498 38.998 38.460 0.066 0.000 1.249 524 Y HN 0.442 nan 8.280 nan 0.000 0.519 525 G N 3.790 112.057 108.800 -0.889 0.000 2.894 525 G HA2 -0.364 3.625 3.960 0.048 0.000 0.247 525 G HA3 -0.364 3.625 3.960 0.048 0.000 0.247 525 G C -0.056 174.721 174.900 -0.204 0.000 1.442 525 G CA 0.199 44.879 45.100 -0.701 0.000 0.897 525 G HN 0.827 nan 8.290 nan 0.000 0.550 526 Y N 0.365 120.635 120.300 -0.051 0.000 2.069 526 Y HA -0.194 4.383 4.550 0.046 0.000 0.278 526 Y C 3.455 179.404 175.900 0.082 0.000 1.175 526 Y CA 2.770 60.879 58.100 0.014 0.000 1.134 526 Y CB -1.164 37.284 38.460 -0.021 0.000 0.965 526 Y HN 0.625 nan 8.280 nan 0.000 0.498 527 T N -0.791 113.934 114.554 0.284 0.000 2.708 527 T HA -0.146 4.232 4.350 0.048 0.000 0.266 527 T C 2.268 177.083 174.700 0.192 0.000 1.037 527 T CA 1.466 63.749 62.100 0.304 0.000 1.146 527 T CB -1.037 68.025 68.868 0.325 0.000 0.865 527 T HN 0.577 nan 8.240 nan 0.000 0.435 528 G N 1.014 109.895 108.800 0.135 0.000 2.422 528 G HA2 -0.007 3.982 3.960 0.048 0.000 0.218 528 G HA3 -0.007 3.982 3.960 0.048 0.000 0.218 528 G C 1.808 176.776 174.900 0.112 0.000 1.146 528 G CA 0.829 46.000 45.100 0.119 0.000 0.769 528 G HN 0.581 nan 8.290 nan 0.000 0.547 529 A N 0.081 122.959 122.820 0.097 0.000 1.969 529 A HA 0.151 4.500 4.320 0.048 0.000 0.218 529 A C 2.115 179.708 177.584 0.015 0.000 1.169 529 A CA 1.384 53.450 52.037 0.048 0.000 0.635 529 A CB -0.422 18.630 19.000 0.086 0.000 0.810 529 A HN 0.377 nan 8.150 nan 0.000 0.445 530 F N 0.469 120.386 119.950 -0.056 0.000 2.149 530 F HA -0.018 4.532 4.527 0.038 0.000 0.294 530 F C 2.298 178.020 175.800 -0.131 0.000 1.095 530 F CA 1.567 59.529 58.000 -0.064 0.000 1.276 530 F CB -0.326 38.688 39.000 0.024 0.000 1.023 530 F HN 0.207 nan 8.300 nan 0.000 0.480 531 R N -0.088 120.225 120.500 -0.312 0.000 2.103 531 R HA -0.283 4.086 4.340 0.048 0.000 0.242 531 R C 2.552 178.553 176.300 -0.498 0.000 1.142 531 R CA 1.988 57.657 56.100 -0.718 0.000 0.960 531 R CB -1.393 28.218 30.300 -1.149 0.000 0.858 531 R HN 0.559 nan 8.270 nan 0.000 0.439 532 c N 0.545 118.827 118.600 -0.531 0.000 2.396 532 c HA -0.145 4.454 4.570 0.048 0.000 0.277 532 c C 2.556 176.333 174.090 -0.522 0.000 1.231 532 c CA 1.214 57.032 56.329 -0.853 0.000 1.775 532 c CB -1.098 40.962 42.510 -0.750 0.000 2.036 532 c HN 0.696 nan 8.230 nan 0.000 0.484 533 L N 1.396 122.376 121.223 -0.405 0.000 2.162 533 L HA 0.265 4.634 4.340 0.048 0.000 0.205 533 L C 2.615 179.341 176.870 -0.241 0.000 1.086 533 L CA 2.133 56.791 54.840 -0.304 0.000 0.778 533 L CB -0.848 41.043 42.059 -0.280 0.000 0.928 533 L HN 0.284 nan 8.230 nan 0.000 0.446 534 A N -0.455 122.177 122.820 -0.314 0.000 1.940 534 A HA -0.210 4.138 4.320 0.048 0.000 0.219 534 A C 2.027 179.593 177.584 -0.031 0.000 1.176 534 A CA 1.844 53.814 52.037 -0.112 0.000 0.631 534 A CB -0.634 18.354 19.000 -0.019 0.000 0.814 534 A HN 0.624 nan 8.150 nan 0.000 0.446 535 E N -0.378 119.773 120.200 -0.082 0.000 2.494 535 E HA 0.003 4.382 4.350 0.048 0.000 0.193 535 E C -0.429 176.131 176.600 -0.066 0.000 1.074 535 E CA 0.199 56.577 56.400 -0.036 0.000 0.867 535 E CB -0.036 29.654 29.700 -0.017 0.000 0.924 535 E HN 0.435 nan 8.360 nan 0.000 0.502 536 D N -0.512 119.828 120.400 -0.100 0.000 2.983 536 D HA -0.186 4.483 4.640 0.048 0.000 0.225 536 D C 1.027 177.266 176.300 -0.101 0.000 1.174 536 D CA 0.434 54.378 54.000 -0.093 0.000 0.831 536 D CB -1.166 39.598 40.800 -0.061 0.000 1.104 536 D HN 0.157 nan 8.370 nan 0.000 0.421 537 V N -0.577 119.248 119.914 -0.148 0.000 2.427 537 V HA -0.033 4.116 4.120 0.048 0.000 0.248 537 V C 1.704 177.700 176.094 -0.163 0.000 1.051 537 V CA 2.047 64.254 62.300 -0.155 0.000 1.048 537 V CB 0.119 31.791 31.823 -0.252 0.000 0.666 537 V HN 0.371 nan 8.190 nan 0.000 0.456 538 G N -1.591 107.084 108.800 -0.207 0.000 2.537 538 G HA2 0.412 4.401 3.960 0.048 0.000 0.308 538 G HA3 0.412 4.401 3.960 0.048 0.000 0.308 538 G C -0.327 174.475 174.900 -0.163 0.000 1.237 538 G CA -0.219 44.768 45.100 -0.189 0.000 0.968 538 G HN 0.096 nan 8.290 nan 0.000 0.481 539 D N -1.097 119.212 120.400 -0.153 0.000 2.271 539 D HA 0.053 4.722 4.640 0.048 0.000 0.206 539 D C 0.559 176.765 176.300 -0.156 0.000 0.967 539 D CA 0.787 54.715 54.000 -0.120 0.000 0.867 539 D CB 1.227 41.983 40.800 -0.073 0.000 0.960 539 D HN 0.144 nan 8.370 nan 0.000 0.509 540 V N -0.285 119.465 119.914 -0.273 0.000 3.012 540 V HA 0.682 4.831 4.120 0.048 0.000 0.307 540 V C -1.838 173.911 176.094 -0.575 0.000 1.166 540 V CA -0.803 61.258 62.300 -0.400 0.000 0.974 540 V CB 2.167 33.706 31.823 -0.474 0.000 1.040 540 V HN 0.045 nan 8.190 nan 0.000 0.428 541 A N 5.169 127.668 122.820 -0.534 0.000 2.359 541 A HA 0.843 5.192 4.320 0.048 0.000 0.303 541 A C -1.390 175.947 177.584 -0.412 0.000 1.066 541 A CA -0.353 51.435 52.037 -0.416 0.000 0.730 541 A CB 1.031 19.945 19.000 -0.144 0.000 1.211 541 A HN 0.731 nan 8.150 nan 0.000 0.439 542 F N 3.185 123.088 119.950 -0.080 0.000 2.351 542 F HA 0.443 4.995 4.527 0.042 0.000 0.362 542 F C 0.860 176.721 175.800 0.103 0.000 1.131 542 F CA -0.252 57.754 58.000 0.010 0.000 1.187 542 F CB 0.798 39.766 39.000 -0.053 0.000 1.434 542 F HN 0.529 nan 8.300 nan 0.000 0.553 543 V N -0.001 120.084 119.914 0.285 0.000 4.114 543 V HA 0.681 4.829 4.120 0.048 0.000 0.293 543 V C -0.408 175.856 176.094 0.283 0.000 1.371 543 V CA -1.096 61.398 62.300 0.323 0.000 0.929 543 V CB 1.662 33.636 31.823 0.252 0.000 1.281 543 V HN 0.423 nan 8.190 nan 0.000 0.468 544 K N -0.495 119.991 120.400 0.142 0.000 2.313 544 K HA 0.482 4.831 4.320 0.048 0.000 0.235 544 K C 0.691 177.275 176.600 -0.026 0.000 1.035 544 K CA -0.062 56.256 56.287 0.052 0.000 0.868 544 K CB 1.395 33.832 32.500 -0.104 0.000 1.232 544 K HN 0.596 nan 8.250 nan 0.000 0.459 545 N N 0.688 119.394 118.700 0.010 0.000 2.069 545 N HA -0.227 4.542 4.740 0.048 0.000 0.191 545 N C 0.650 176.179 175.510 0.032 0.000 1.031 545 N CA 2.472 55.550 53.050 0.047 0.000 0.852 545 N CB -0.316 38.200 38.487 0.048 0.000 1.018 545 N HN 0.680 nan 8.380 nan 0.000 0.423 546 D N -1.201 119.136 120.400 -0.105 0.000 2.149 546 D HA -0.125 4.543 4.640 0.048 0.000 0.198 546 D C 1.695 177.912 176.300 -0.138 0.000 0.990 546 D CA 1.686 55.604 54.000 -0.137 0.000 0.839 546 D CB -0.566 40.085 40.800 -0.248 0.000 0.948 546 D HN 0.314 nan 8.370 nan 0.000 0.460 547 T N 0.104 114.506 114.554 -0.253 0.000 2.720 547 T HA -0.151 4.227 4.350 0.048 0.000 0.268 547 T C 2.162 176.509 174.700 -0.589 0.000 1.037 547 T CA 0.930 62.813 62.100 -0.360 0.000 1.144 547 T CB -0.430 68.234 68.868 -0.340 0.000 0.864 547 T HN 0.016 nan 8.240 nan 0.000 0.444 548 V N -0.233 119.345 119.914 -0.559 0.000 2.261 548 V HA -0.165 3.984 4.120 0.048 0.000 0.246 548 V C 2.165 177.998 176.094 -0.435 0.000 1.047 548 V CA 1.497 63.349 62.300 -0.746 0.000 1.015 548 V CB -0.835 30.701 31.823 -0.480 0.000 0.642 548 V HN 0.558 nan 8.190 nan 0.000 0.446 549 W N 0.498 121.637 121.300 -0.267 0.000 2.333 549 W HA -0.165 4.516 4.660 0.035 0.000 0.316 549 W C 2.566 178.993 176.519 -0.154 0.000 1.215 549 W CA 1.716 58.965 57.345 -0.160 0.000 1.278 549 W CB -0.628 28.755 29.460 -0.129 0.000 1.154 549 W HN 0.214 nan 8.180 nan 0.000 0.486 550 E N -0.502 119.733 120.200 0.058 0.000 2.209 550 E HA -0.192 4.186 4.350 0.048 0.000 0.196 550 E C 1.370 177.937 176.600 -0.056 0.000 0.993 550 E CA 1.113 57.501 56.400 -0.020 0.000 0.819 550 E CB -0.252 29.410 29.700 -0.064 0.000 0.745 550 E HN 0.320 nan 8.360 nan 0.000 0.477 551 N N -0.007 118.627 118.700 -0.109 0.000 2.184 551 N HA 0.009 4.778 4.740 0.048 0.000 0.206 551 N C -0.181 175.316 175.510 -0.023 0.000 1.151 551 N CA 0.373 53.382 53.050 -0.068 0.000 0.878 551 N CB 1.201 39.721 38.487 0.055 0.000 1.014 551 N HN 0.096 nan 8.380 nan 0.000 0.512 552 T N -2.012 112.523 114.554 -0.031 0.000 2.942 552 T HA 0.383 4.762 4.350 0.048 0.000 0.289 552 T C 0.147 174.840 174.700 -0.010 0.000 1.044 552 T CA -0.523 61.588 62.100 0.019 0.000 1.023 552 T CB 1.801 70.674 68.868 0.009 0.000 1.123 552 T HN -0.069 nan 8.240 nan 0.000 0.512 553 N N 0.147 118.850 118.700 0.005 0.000 2.740 553 N HA -0.125 4.644 4.740 0.048 0.000 0.248 553 N C 0.954 176.460 175.510 -0.006 0.000 1.062 553 N CA 1.705 54.753 53.050 -0.004 0.000 0.704 553 N CB -1.601 36.879 38.487 -0.012 0.000 0.968 553 N HN 1.724 nan 8.380 nan 0.000 0.547 554 G N -1.201 107.587 108.800 -0.020 0.000 2.160 554 G HA2 -0.356 3.633 3.960 0.048 0.000 0.251 554 G HA3 -0.356 3.633 3.960 0.048 0.000 0.251 554 G C 0.752 175.631 174.900 -0.035 0.000 1.008 554 G CA 0.552 45.633 45.100 -0.031 0.000 0.724 554 G HN 0.480 nan 8.290 nan 0.000 0.514 555 E N -0.226 119.953 120.200 -0.036 0.000 2.230 555 E HA 0.040 4.419 4.350 0.048 0.000 0.192 555 E C 2.347 178.913 176.600 -0.056 0.000 0.987 555 E CA 1.037 57.419 56.400 -0.031 0.000 0.841 555 E CB 0.071 29.766 29.700 -0.008 0.000 0.783 555 E HN 0.478 nan 8.360 nan 0.000 0.481 556 S N -0.346 115.293 115.700 -0.102 0.000 2.456 556 S HA -0.074 4.425 4.470 0.048 0.000 0.224 556 S C 1.407 175.925 174.600 -0.136 0.000 1.035 556 S CA 1.721 59.838 58.200 -0.138 0.000 0.940 556 S CB -0.044 63.000 63.200 -0.261 0.000 0.799 556 S HN 0.394 nan 8.310 nan 0.000 0.508 557 T N -0.992 113.480 114.554 -0.138 0.000 9.270 557 T HA -0.279 4.100 4.350 0.048 0.000 0.360 557 T C 0.274 174.892 174.700 -0.137 0.000 1.823 557 T CA 1.271 63.306 62.100 -0.109 0.000 2.748 557 T CB -2.668 66.163 68.868 -0.061 0.000 2.671 557 T HN 1.170 nan 8.240 nan 0.000 1.169 558 A N 2.754 125.442 122.820 -0.221 0.000 2.520 558 A HA 0.448 4.797 4.320 0.048 0.000 0.245 558 A C 1.656 179.071 177.584 -0.283 0.000 1.072 558 A CA 0.512 52.402 52.037 -0.245 0.000 0.761 558 A CB 0.088 18.869 19.000 -0.365 0.000 1.004 558 A HN 0.717 nan 8.150 nan 0.000 0.499 559 D N 3.145 123.492 120.400 -0.088 0.000 2.370 559 D HA -0.317 4.352 4.640 0.048 0.000 0.190 559 D C 1.399 177.710 176.300 0.019 0.000 1.019 559 D CA 2.335 56.338 54.000 0.004 0.000 0.869 559 D CB -0.739 40.126 40.800 0.108 0.000 0.944 559 D HN 0.927 nan 8.370 nan 0.000 0.456 560 W N 0.780 122.118 121.300 0.063 0.000 2.937 560 W HA 0.525 5.210 4.660 0.043 0.000 0.245 560 W C 1.299 177.865 176.519 0.078 0.000 1.306 560 W CA 0.492 57.878 57.345 0.068 0.000 1.470 560 W CB -0.325 29.185 29.460 0.083 0.000 1.132 560 W HN 0.169 nan 8.180 nan 0.000 0.675 561 A N 1.038 123.527 122.820 -0.552 0.000 2.390 561 A HA 0.088 4.437 4.320 0.048 0.000 0.225 561 A C 1.996 179.433 177.584 -0.245 0.000 1.232 561 A CA 0.090 51.794 52.037 -0.556 0.000 0.964 561 A CB -0.047 18.200 19.000 -1.254 0.000 1.064 561 A HN 0.168 nan 8.150 nan 0.000 0.525 562 K N 0.658 120.942 120.400 -0.194 0.000 2.032 562 K HA -0.101 4.248 4.320 0.048 0.000 0.209 562 K C 0.783 177.354 176.600 -0.048 0.000 1.048 562 K CA 1.605 57.830 56.287 -0.105 0.000 0.927 562 K CB -0.273 32.182 32.500 -0.075 0.000 0.712 562 K HN 0.226 nan 8.250 nan 0.000 0.441 563 N N 0.737 119.424 118.700 -0.021 0.000 2.383 563 N HA 0.100 4.868 4.740 0.048 0.000 0.192 563 N C -0.221 175.303 175.510 0.023 0.000 1.141 563 N CA 0.232 53.283 53.050 0.001 0.000 0.851 563 N CB 0.114 38.604 38.487 0.006 0.000 0.976 563 N HN 0.159 nan 8.380 nan 0.000 0.465 564 L N 1.093 122.348 121.223 0.053 0.000 2.367 564 L HA 0.179 4.548 4.340 0.048 0.000 0.275 564 L C 0.749 177.692 176.870 0.121 0.000 1.129 564 L CA 0.285 55.206 54.840 0.136 0.000 0.839 564 L CB 0.719 42.937 42.059 0.264 0.000 1.133 564 L HN -0.223 nan 8.230 nan 0.000 0.453 565 K N 2.995 123.459 120.400 0.107 0.000 2.270 565 K HA 0.349 4.698 4.320 0.048 0.000 0.255 565 K C 0.678 177.369 176.600 0.152 0.000 0.936 565 K CA -0.760 55.569 56.287 0.070 0.000 0.809 565 K CB 1.950 34.448 32.500 -0.005 0.000 1.131 565 K HN 0.523 nan 8.250 nan 0.000 0.427 566 R N 1.263 121.821 120.500 0.096 0.000 2.096 566 R HA -0.170 4.199 4.340 0.048 0.000 0.240 566 R C 1.211 177.576 176.300 0.108 0.000 1.139 566 R CA 1.623 57.780 56.100 0.095 0.000 0.952 566 R CB -0.059 30.092 30.300 -0.249 0.000 0.854 566 R HN 0.627 nan 8.270 nan 0.000 0.436 567 E N 0.942 121.137 120.200 -0.009 0.000 2.463 567 E HA -0.155 4.224 4.350 0.048 0.000 0.201 567 E C 0.400 176.954 176.600 -0.077 0.000 1.045 567 E CA 0.803 57.183 56.400 -0.034 0.000 0.872 567 E CB -0.135 29.541 29.700 -0.041 0.000 0.797 567 E HN 0.397 nan 8.360 nan 0.000 0.538 568 D N -0.301 119.996 120.400 -0.171 0.000 2.339 568 D HA 0.128 4.796 4.640 0.048 0.000 0.217 568 D C -0.169 175.793 176.300 -0.563 0.000 1.050 568 D CA 0.172 53.944 54.000 -0.380 0.000 0.856 568 D CB 0.050 40.544 40.800 -0.509 0.000 0.922 568 D HN 0.071 nan 8.370 nan 0.000 0.518 569 F N 0.239 120.176 119.950 -0.022 0.000 2.557 569 F HA 0.555 5.100 4.527 0.031 0.000 0.336 569 F C 0.752 176.549 175.800 -0.004 0.000 1.058 569 F CA -0.839 57.160 58.000 -0.002 0.000 0.988 569 F CB 1.398 40.420 39.000 0.036 0.000 1.275 569 F HN -0.504 nan 8.300 nan 0.000 0.488 570 R N 1.029 121.674 120.500 0.242 0.000 2.594 570 R HA 0.477 4.846 4.340 0.048 0.000 0.265 570 R C -1.706 174.679 176.300 0.141 0.000 1.070 570 R CA -0.774 55.409 56.100 0.139 0.000 0.909 570 R CB 1.959 32.312 30.300 0.089 0.000 1.243 570 R HN 0.580 nan 8.270 nan 0.000 0.455 571 L N 2.820 124.113 121.223 0.116 0.000 2.357 571 L HA 0.557 4.926 4.340 0.048 0.000 0.273 571 L C 0.193 177.131 176.870 0.114 0.000 1.080 571 L CA -0.834 54.075 54.840 0.115 0.000 0.803 571 L CB 0.717 42.839 42.059 0.105 0.000 1.174 571 L HN 0.287 nan 8.230 nan 0.000 0.443 572 L N 2.132 123.441 121.223 0.144 0.000 2.264 572 L HA 0.358 4.727 4.340 0.048 0.000 0.287 572 L C -0.393 176.540 176.870 0.104 0.000 1.039 572 L CA -0.536 54.413 54.840 0.183 0.000 0.829 572 L CB 1.086 43.345 42.059 0.333 0.000 1.211 572 L HN 0.711 nan 8.230 nan 0.000 0.427 573 c N 2.792 121.413 118.600 0.036 0.000 2.580 573 c HA 0.179 4.778 4.570 0.048 0.000 0.371 573 c C 2.047 176.031 174.090 -0.176 0.000 1.308 573 c CA -0.681 55.598 56.329 -0.084 0.000 2.428 573 c CB 0.685 43.157 42.510 -0.064 0.000 2.529 573 c HN 0.780 nan 8.230 nan 0.000 0.657 574 L N 1.331 122.350 121.223 -0.340 0.000 2.478 574 L HA -0.034 4.335 4.340 0.048 0.000 0.223 574 L C 1.892 178.645 176.870 -0.195 0.000 1.140 574 L CA 0.919 55.471 54.840 -0.481 0.000 0.842 574 L CB -0.507 41.241 42.059 -0.518 0.000 0.953 574 L HN 0.800 nan 8.230 nan 0.000 0.452 575 D N -0.080 120.253 120.400 -0.111 0.000 2.324 575 D HA -0.004 4.665 4.640 0.048 0.000 0.235 575 D C 1.446 177.758 176.300 0.020 0.000 1.095 575 D CA 0.710 54.686 54.000 -0.040 0.000 0.871 575 D CB 0.108 40.882 40.800 -0.044 0.000 0.906 575 D HN 0.234 nan 8.370 nan 0.000 0.522 576 G N -0.745 108.094 108.800 0.065 0.000 2.179 576 G HA2 -0.282 3.706 3.960 0.048 0.000 0.260 576 G HA3 -0.282 3.706 3.960 0.048 0.000 0.260 576 G C 0.557 175.519 174.900 0.103 0.000 0.977 576 G CA 0.563 45.741 45.100 0.130 0.000 0.641 576 G HN 0.518 nan 8.290 nan 0.000 0.533 577 T N -0.006 114.587 114.554 0.065 0.000 2.810 577 T HA 0.674 5.052 4.350 0.048 0.000 0.277 577 T C 0.501 175.242 174.700 0.068 0.000 0.973 577 T CA -0.042 62.089 62.100 0.053 0.000 0.949 577 T CB 0.785 69.668 68.868 0.025 0.000 1.075 577 T HN 0.383 nan 8.240 nan 0.000 0.537 578 R N 0.742 121.276 120.500 0.057 0.000 2.532 578 R HA 0.509 4.878 4.340 0.048 0.000 0.297 578 R C -0.856 175.474 176.300 0.051 0.000 0.984 578 R CA -0.664 55.474 56.100 0.064 0.000 0.884 578 R CB 1.772 32.109 30.300 0.063 0.000 1.182 578 R HN 0.441 nan 8.270 nan 0.000 0.442 579 K N 2.499 122.933 120.400 0.056 0.000 2.395 579 K HA 0.505 4.854 4.320 0.048 0.000 0.247 579 K C -2.623 174.015 176.600 0.063 0.000 0.973 579 K CA -2.250 54.069 56.287 0.052 0.000 0.828 579 K CB 2.097 34.625 32.500 0.047 0.000 1.272 579 K HN 0.224 nan 8.250 nan 0.000 0.439 580 P HA -0.086 nan 4.420 nan 0.000 0.270 580 P C 0.773 178.120 177.300 0.078 0.000 1.223 580 P CA -0.344 62.791 63.100 0.058 0.000 0.785 580 P CB 0.458 32.186 31.700 0.047 0.000 0.923 581 V N -0.484 119.460 119.914 0.050 0.000 3.383 581 V HA -0.152 3.997 4.120 0.048 0.000 0.272 581 V C 1.331 177.579 176.094 0.257 0.000 1.181 581 V CA 2.195 64.536 62.300 0.069 0.000 1.171 581 V CB -2.086 29.644 31.823 -0.156 0.000 0.800 581 V HN 0.653 nan 8.190 nan 0.000 0.515 582 T N -2.316 112.380 114.554 0.235 0.000 3.009 582 T HA 0.084 4.463 4.350 0.048 0.000 0.258 582 T C 1.167 175.999 174.700 0.219 0.000 1.063 582 T CA 0.745 63.057 62.100 0.353 0.000 1.139 582 T CB -0.273 68.752 68.868 0.261 0.000 0.890 582 T HN 0.438 nan 8.240 nan 0.000 0.471 583 E N 1.366 121.657 120.200 0.151 0.000 2.351 583 E HA 0.574 4.953 4.350 0.048 0.000 0.236 583 E C 1.459 178.128 176.600 0.115 0.000 1.341 583 E CA -0.093 56.370 56.400 0.106 0.000 1.579 583 E CB -0.486 29.257 29.700 0.072 0.000 1.393 583 E HN 0.591 nan 8.360 nan 0.000 0.438 584 A N 0.182 123.091 122.820 0.148 0.000 1.902 584 A HA -0.249 4.099 4.320 0.048 0.000 0.217 584 A C 2.060 179.760 177.584 0.193 0.000 1.181 584 A CA 1.328 53.461 52.037 0.159 0.000 0.623 584 A CB -0.194 18.900 19.000 0.157 0.000 0.818 584 A HN 0.304 nan 8.150 nan 0.000 0.443 585 Q N 0.635 120.521 119.800 0.144 0.000 2.226 585 Q HA -0.101 4.267 4.340 0.048 0.000 0.204 585 Q C 1.746 177.864 176.000 0.196 0.000 0.975 585 Q CA 1.842 57.753 55.803 0.179 0.000 0.866 585 Q CB -0.288 28.493 28.738 0.071 0.000 0.915 585 Q HN 0.725 nan 8.270 nan 0.000 0.440 586 S N -2.856 112.890 115.700 0.078 0.000 2.568 586 S HA 0.230 4.729 4.470 0.048 0.000 0.232 586 S C 0.255 174.793 174.600 -0.102 0.000 0.975 586 S CA -0.210 57.974 58.200 -0.026 0.000 0.949 586 S CB 0.173 63.368 63.200 -0.008 0.000 0.829 586 S HN 0.292 nan 8.310 nan 0.000 0.479 587 c N 3.795 122.337 118.600 -0.096 0.000 3.173 587 c HA 0.435 5.034 4.570 0.048 0.000 0.209 587 c C -0.540 173.517 174.090 -0.056 0.000 1.229 587 c CA -0.460 55.807 56.329 -0.103 0.000 1.109 587 c CB -1.089 41.416 42.510 -0.010 0.000 1.833 587 c HN 0.777 nan 8.230 nan 0.000 0.626 588 H N 0.354 119.399 119.070 -0.041 0.000 2.894 588 H HA 0.499 5.088 4.556 0.056 0.000 0.368 588 H C 0.061 175.331 175.328 -0.097 0.000 1.181 588 H CA -0.870 55.154 56.048 -0.040 0.000 1.146 588 H CB 0.966 30.712 29.762 -0.027 0.000 1.839 588 H HN 0.273 nan 8.280 nan 0.000 0.557 589 L N 0.080 121.348 121.223 0.073 0.000 2.249 589 L HA 0.381 4.750 4.340 0.048 0.000 0.207 589 L C 0.859 177.744 176.870 0.024 0.000 1.090 589 L CA 0.931 55.737 54.840 -0.058 0.000 0.802 589 L CB 0.029 42.049 42.059 -0.066 0.000 0.947 589 L HN 0.778 nan 8.230 nan 0.000 0.453 590 A N -0.649 122.246 122.820 0.124 0.000 2.569 590 A HA 0.467 4.816 4.320 0.048 0.000 0.292 590 A C -1.527 175.973 177.584 -0.139 0.000 1.032 590 A CA -0.438 51.611 52.037 0.019 0.000 0.669 590 A CB 1.132 20.082 19.000 -0.083 0.000 1.290 590 A HN -0.217 nan 8.150 nan 0.000 0.422 591 V N 0.865 120.640 119.914 -0.233 0.000 2.439 591 V HA 0.795 4.943 4.120 0.048 0.000 0.282 591 V C 0.326 176.160 176.094 -0.433 0.000 1.039 591 V CA 0.349 62.441 62.300 -0.347 0.000 0.913 591 V CB 1.002 32.636 31.823 -0.314 0.000 0.983 591 V HN 2.163 nan 8.190 nan 0.000 0.460 592 A N 8.547 130.974 122.820 -0.655 0.000 2.330 592 A HA 0.896 5.245 4.320 0.048 0.000 0.327 592 A C -2.723 174.396 177.584 -0.773 0.000 1.155 592 A CA -2.022 49.472 52.037 -0.906 0.000 0.803 592 A CB 1.337 19.509 19.000 -1.381 0.000 1.208 592 A HN 0.770 nan 8.150 nan 0.000 0.477 593 P HA 0.030 nan 4.420 nan 0.000 0.267 593 P C -0.544 176.835 177.300 0.131 0.000 1.205 593 P CA -0.225 62.764 63.100 -0.184 0.000 0.765 593 P CB 0.386 32.003 31.700 -0.137 0.000 0.828 594 N N 1.914 120.775 118.700 0.269 0.000 2.292 594 N HA -0.063 4.705 4.740 0.048 0.000 0.242 594 N C 0.555 176.458 175.510 0.654 0.000 1.243 594 N CA 0.473 53.830 53.050 0.510 0.000 0.851 594 N CB -0.284 38.412 38.487 0.349 0.000 1.093 594 N HN 0.481 nan 8.380 nan 0.000 0.450 595 H N -0.043 119.282 119.070 0.425 0.000 2.897 595 H HA 0.291 4.876 4.556 0.047 0.000 0.347 595 H C -0.040 175.466 175.328 0.296 0.000 1.068 595 H CA -0.201 56.060 56.048 0.355 0.000 1.426 595 H CB 0.590 30.537 29.762 0.308 0.000 1.410 595 H HN 0.545 nan 8.280 nan 0.000 0.597 596 A N 3.039 126.048 122.820 0.315 0.000 2.498 596 A HA 0.396 4.744 4.320 0.048 0.000 0.298 596 A C -0.610 177.075 177.584 0.167 0.000 1.075 596 A CA -0.751 51.395 52.037 0.182 0.000 0.714 596 A CB 1.230 20.166 19.000 -0.106 0.000 1.299 596 A HN 0.464 nan 8.150 nan 0.000 0.407 597 V N 1.706 121.749 119.914 0.214 0.000 2.585 597 V HA 0.362 4.511 4.120 0.048 0.000 0.296 597 V C 0.553 176.667 176.094 0.034 0.000 1.035 597 V CA 0.277 62.679 62.300 0.171 0.000 1.084 597 V CB 0.593 32.613 31.823 0.328 0.000 0.953 597 V HN 1.058 nan 8.190 nan 0.000 0.483 598 V N 2.414 122.303 119.914 -0.041 0.000 2.960 598 V HA 1.063 5.212 4.120 0.048 0.000 0.315 598 V C -0.220 175.820 176.094 -0.090 0.000 1.087 598 V CA -0.283 61.984 62.300 -0.055 0.000 0.982 598 V CB 2.030 33.822 31.823 -0.052 0.000 1.039 598 V HN 1.020 nan 8.190 nan 0.000 0.437 599 S N 1.687 117.352 115.700 -0.058 0.000 2.625 599 S HA 0.648 5.147 4.470 0.048 0.000 0.271 599 S C -0.629 173.946 174.600 -0.042 0.000 1.161 599 S CA -1.149 57.014 58.200 -0.061 0.000 0.820 599 S CB 1.669 64.854 63.200 -0.025 0.000 1.137 599 S HN 0.990 nan 8.310 nan 0.000 0.470 600 R N 0.740 121.216 120.500 -0.041 0.000 2.679 600 R HA 0.231 4.599 4.340 0.048 0.000 0.268 600 R C 1.644 177.941 176.300 -0.005 0.000 1.044 600 R CA 0.644 56.728 56.100 -0.026 0.000 1.105 600 R CB 0.461 30.745 30.300 -0.027 0.000 0.989 600 R HN 0.904 nan 8.270 nan 0.000 0.447 601 S N 1.205 116.905 115.700 0.000 0.000 2.406 601 S HA -0.148 4.351 4.470 0.048 0.000 0.228 601 S C 1.195 175.802 174.600 0.012 0.000 1.020 601 S CA 1.149 59.357 58.200 0.012 0.000 0.965 601 S CB -0.109 63.100 63.200 0.016 0.000 0.798 601 S HN 0.820 nan 8.310 nan 0.000 0.488 602 D N 1.088 121.492 120.400 0.007 0.000 2.350 602 D HA -0.105 4.564 4.640 0.048 0.000 0.216 602 D C 1.576 177.881 176.300 0.009 0.000 0.968 602 D CA 0.487 54.490 54.000 0.005 0.000 0.894 602 D CB -0.175 40.627 40.800 0.002 0.000 0.909 602 D HN 0.291 nan 8.370 nan 0.000 0.520 603 R N -0.103 120.409 120.500 0.021 0.000 2.344 603 R HA 0.361 4.730 4.340 0.048 0.000 0.209 603 R C 2.132 178.474 176.300 0.069 0.000 0.886 603 R CA 0.662 56.790 56.100 0.047 0.000 1.040 603 R CB -0.531 29.797 30.300 0.047 0.000 1.114 603 R HN 0.201 nan 8.270 nan 0.000 0.547 604 A N 1.780 124.630 122.820 0.050 0.000 1.927 604 A HA -0.203 4.145 4.320 0.048 0.000 0.220 604 A C 2.308 179.943 177.584 0.085 0.000 1.185 604 A CA 2.247 54.321 52.037 0.061 0.000 0.639 604 A CB -0.615 18.413 19.000 0.046 0.000 0.820 604 A HN 0.289 nan 8.150 nan 0.000 0.451 605 A N -1.747 121.117 122.820 0.074 0.000 1.908 605 A HA -0.244 4.104 4.320 0.048 0.000 0.218 605 A C 2.094 179.779 177.584 0.169 0.000 1.181 605 A CA 1.835 53.924 52.037 0.087 0.000 0.627 605 A CB -0.884 18.137 19.000 0.036 0.000 0.818 605 A HN 0.786 nan 8.150 nan 0.000 0.445 606 H N -1.784 117.294 119.070 0.012 0.000 2.497 606 H HA 0.053 4.638 4.556 0.048 0.000 0.282 606 H C 2.062 177.428 175.328 0.064 0.000 1.003 606 H CA 0.788 56.845 56.048 0.015 0.000 1.307 606 H CB 0.381 30.142 29.762 -0.002 0.000 1.437 606 H HN 0.315 nan 8.280 nan 0.000 0.544 607 V N 0.974 120.992 119.914 0.173 0.000 2.358 607 V HA -0.227 3.922 4.120 0.048 0.000 0.246 607 V C 2.273 178.474 176.094 0.178 0.000 1.047 607 V CA 1.896 64.294 62.300 0.163 0.000 1.035 607 V CB -0.319 31.585 31.823 0.134 0.000 0.658 607 V HN 0.461 nan 8.190 nan 0.000 0.452 608 E N -0.272 120.017 120.200 0.148 0.000 2.051 608 E HA -0.298 4.080 4.350 0.048 0.000 0.192 608 E C 2.330 179.008 176.600 0.130 0.000 0.991 608 E CA 1.664 58.148 56.400 0.141 0.000 0.799 608 E CB -0.120 29.646 29.700 0.110 0.000 0.748 608 E HN 0.643 nan 8.360 nan 0.000 0.449 609 Q N 0.041 119.900 119.800 0.099 0.000 2.061 609 Q HA -0.165 4.204 4.340 0.048 0.000 0.204 609 Q C 2.248 178.300 176.000 0.087 0.000 0.984 609 Q CA 1.822 57.663 55.803 0.064 0.000 0.846 609 Q CB 0.112 28.857 28.738 0.011 0.000 0.902 609 Q HN 0.236 nan 8.270 nan 0.000 0.421 610 V N 0.628 120.591 119.914 0.082 0.000 2.427 610 V HA -0.243 3.905 4.120 0.048 0.000 0.248 610 V C 2.144 178.374 176.094 0.227 0.000 1.051 610 V CA 1.163 63.548 62.300 0.142 0.000 1.048 610 V CB -0.342 31.542 31.823 0.102 0.000 0.666 610 V HN 0.302 nan 8.190 nan 0.000 0.456 611 L N -1.050 120.319 121.223 0.243 0.000 2.131 611 L HA -0.032 4.337 4.340 0.048 0.000 0.206 611 L C 2.155 179.141 176.870 0.192 0.000 1.087 611 L CA 1.546 56.551 54.840 0.276 0.000 0.767 611 L CB -0.488 41.781 42.059 0.349 0.000 0.917 611 L HN 0.210 nan 8.230 nan 0.000 0.441 612 L N -1.501 119.824 121.223 0.169 0.000 2.017 612 L HA -0.278 4.090 4.340 0.048 0.000 0.208 612 L C 2.648 179.602 176.870 0.141 0.000 1.073 612 L CA 1.387 56.306 54.840 0.132 0.000 0.745 612 L CB -0.704 41.421 42.059 0.111 0.000 0.894 612 L HN 0.359 nan 8.230 nan 0.000 0.432 613 H N -0.093 119.008 119.070 0.052 0.000 2.267 613 H HA -0.201 4.384 4.556 0.048 0.000 0.297 613 H C 2.289 177.639 175.328 0.038 0.000 1.080 613 H CA 1.806 57.872 56.048 0.031 0.000 1.278 613 H CB -0.142 29.638 29.762 0.030 0.000 1.365 613 H HN 0.165 nan 8.280 nan 0.000 0.489 614 Q N 0.153 119.938 119.800 -0.026 0.000 2.173 614 Q HA -0.234 4.135 4.340 0.048 0.000 0.208 614 Q C 2.396 178.384 176.000 -0.020 0.000 0.989 614 Q CA 2.196 58.015 55.803 0.026 0.000 0.872 614 Q CB -0.442 28.500 28.738 0.340 0.000 0.909 614 Q HN 0.903 nan 8.270 nan 0.000 0.420 615 Q N -1.069 118.709 119.800 -0.037 0.000 2.245 615 Q HA 0.103 4.472 4.340 0.048 0.000 0.201 615 Q C 1.863 177.813 176.000 -0.084 0.000 0.955 615 Q CA 1.037 56.785 55.803 -0.092 0.000 0.870 615 Q CB -0.194 28.538 28.738 -0.009 0.000 0.945 615 Q HN 0.215 nan 8.270 nan 0.000 0.461 616 A N 1.433 124.211 122.820 -0.070 0.000 1.972 616 A HA -0.065 4.283 4.320 0.048 0.000 0.219 616 A C 2.060 179.540 177.584 -0.173 0.000 1.169 616 A CA 1.070 53.064 52.037 -0.071 0.000 0.635 616 A CB -0.428 18.569 19.000 -0.006 0.000 0.810 616 A HN 0.434 nan 8.150 nan 0.000 0.446 617 L N -2.905 118.116 121.223 -0.336 0.000 2.168 617 L HA 0.089 4.457 4.340 0.048 0.000 0.203 617 L C 1.304 177.742 176.870 -0.720 0.000 1.078 617 L CA 0.977 55.432 54.840 -0.641 0.000 0.780 617 L CB -0.180 41.233 42.059 -1.076 0.000 0.939 617 L HN 0.436 nan 8.230 nan 0.000 0.451 618 F N -0.693 119.164 119.950 -0.155 0.000 2.729 618 F HA 0.349 4.904 4.527 0.047 0.000 0.315 618 F C 1.382 176.961 175.800 -0.369 0.000 1.102 618 F CA -0.590 57.282 58.000 -0.213 0.000 1.204 618 F CB -0.376 38.520 39.000 -0.175 0.000 1.052 618 F HN -0.142 nan 8.300 nan 0.000 0.551 619 G N 0.306 109.006 108.800 -0.168 0.000 2.516 619 G HA2 0.089 4.078 3.960 0.048 0.000 0.276 619 G HA3 0.089 4.078 3.960 0.048 0.000 0.276 619 G C 1.065 175.990 174.900 0.042 0.000 1.390 619 G CA -0.288 44.764 45.100 -0.080 0.000 1.050 619 G HN 0.155 nan 8.290 nan 0.000 0.519 620 K N -0.730 119.763 120.400 0.154 0.000 2.063 620 K HA -0.077 4.272 4.320 0.048 0.000 0.208 620 K C 1.370 177.980 176.600 0.016 0.000 1.048 620 K CA 1.769 58.101 56.287 0.075 0.000 0.928 620 K CB -0.172 32.353 32.500 0.043 0.000 0.713 620 K HN 0.512 nan 8.250 nan 0.000 0.442 621 N N 0.030 118.733 118.700 0.006 0.000 2.401 621 N HA 0.132 4.901 4.740 0.048 0.000 0.264 621 N C -0.610 174.883 175.510 -0.029 0.000 1.238 621 N CA -0.469 52.573 53.050 -0.012 0.000 0.889 621 N CB 1.296 39.777 38.487 -0.011 0.000 1.196 621 N HN 0.146 nan 8.380 nan 0.000 0.511 622 G N 0.532 109.306 108.800 -0.044 0.000 2.503 622 G HA2 0.026 4.015 3.960 0.048 0.000 0.257 622 G HA3 0.026 4.015 3.960 0.048 0.000 0.257 622 G C 0.886 175.724 174.900 -0.104 0.000 1.214 622 G CA -0.221 44.825 45.100 -0.090 0.000 0.839 622 G HN 0.021 nan 8.290 nan 0.000 0.559 623 K N 0.458 120.774 120.400 -0.141 0.000 2.089 623 K HA -0.115 4.234 4.320 0.048 0.000 0.210 623 K C 1.463 178.002 176.600 -0.102 0.000 1.048 623 K CA 1.817 58.034 56.287 -0.117 0.000 0.926 623 K CB 0.133 32.550 32.500 -0.138 0.000 0.714 623 K HN 0.509 nan 8.250 nan 0.000 0.448 624 N N -1.172 117.441 118.700 -0.144 0.000 2.241 624 N HA 0.019 4.788 4.740 0.048 0.000 0.238 624 N C 0.665 176.220 175.510 0.075 0.000 1.244 624 N CA 0.068 53.094 53.050 -0.040 0.000 0.880 624 N CB 0.294 38.751 38.487 -0.049 0.000 1.179 624 N HN 0.165 nan 8.380 nan 0.000 0.513 625 c N 2.366 120.980 118.600 0.023 0.000 2.786 625 c HA 0.022 4.621 4.570 0.048 0.000 0.290 625 c C -0.371 173.727 174.090 0.013 0.000 1.244 625 c CA 1.267 57.615 56.329 0.032 0.000 1.764 625 c CB -0.985 41.507 42.510 -0.029 0.000 2.097 625 c HN 0.184 nan 8.230 nan 0.000 0.456 626 P HA -0.086 nan 4.420 nan 0.000 0.215 626 P C 1.023 178.328 177.300 0.008 0.000 1.153 626 P CA 2.104 65.198 63.100 -0.010 0.000 0.853 626 P CB -0.347 31.347 31.700 -0.010 0.000 0.788 627 D N 0.011 120.424 120.400 0.023 0.000 2.077 627 D HA -0.144 4.525 4.640 0.048 0.000 0.193 627 D C 1.722 178.061 176.300 0.065 0.000 0.989 627 D CA 1.356 55.378 54.000 0.035 0.000 0.831 627 D CB -0.361 40.458 40.800 0.031 0.000 0.979 627 D HN 0.279 nan 8.370 nan 0.000 0.449 628 K N -1.052 119.414 120.400 0.110 0.000 2.225 628 K HA 0.165 4.514 4.320 0.048 0.000 0.204 628 K C 0.169 176.923 176.600 0.257 0.000 1.047 628 K CA 0.028 56.417 56.287 0.170 0.000 0.970 628 K CB 0.997 33.614 32.500 0.196 0.000 0.939 628 K HN 0.051 nan 8.250 nan 0.000 0.472 629 F N 0.321 120.340 119.950 0.115 0.000 2.635 629 F HA 0.281 4.837 4.527 0.049 0.000 0.314 629 F C -1.858 173.967 175.800 0.042 0.000 1.119 629 F CA -1.101 56.915 58.000 0.028 0.000 1.000 629 F CB 1.300 40.233 39.000 -0.112 0.000 1.278 629 F HN -0.097 nan 8.300 nan 0.000 0.446 630 c N 6.885 124.935 118.600 -0.917 0.000 2.319 630 c HA 0.377 4.976 4.570 0.048 0.000 0.323 630 c C 1.486 174.918 174.090 -1.097 0.000 1.277 630 c CA -0.737 55.175 56.329 -0.695 0.000 1.517 630 c CB 0.846 43.144 42.510 -0.354 0.000 2.206 630 c HN 1.035 nan 8.230 nan 0.000 0.486 631 L N 1.376 122.057 121.223 -0.903 0.000 2.275 631 L HA 0.004 4.373 4.340 0.048 0.000 0.215 631 L C 0.802 177.267 176.870 -0.675 0.000 1.119 631 L CA 1.677 55.938 54.840 -0.966 0.000 0.790 631 L CB -0.073 41.178 42.059 -1.347 0.000 0.919 631 L HN 0.700 nan 8.230 nan 0.000 0.443 632 F N -0.621 119.145 119.950 -0.306 0.000 2.668 632 F HA 0.286 4.842 4.527 0.049 0.000 0.301 632 F C 0.190 175.909 175.800 -0.135 0.000 1.106 632 F CA -0.436 57.454 58.000 -0.183 0.000 1.289 632 F CB 0.030 38.913 39.000 -0.195 0.000 1.006 632 F HN -0.219 nan 8.300 nan 0.000 0.535 633 K N -0.305 120.061 120.400 -0.056 0.000 2.443 633 K HA 0.521 4.870 4.320 0.048 0.000 0.252 633 K C 0.437 176.999 176.600 -0.063 0.000 0.933 633 K CA -0.200 56.056 56.287 -0.052 0.000 0.792 633 K CB 1.775 34.222 32.500 -0.088 0.000 1.185 633 K HN -0.072 nan 8.250 nan 0.000 0.425 634 S N 1.171 116.871 115.700 0.000 0.000 2.998 634 S HA 0.149 4.648 4.470 0.048 0.000 0.256 634 S C -0.925 173.701 174.600 0.044 0.000 0.970 634 S CA -0.609 57.605 58.200 0.023 0.000 1.238 634 S CB -0.420 62.817 63.200 0.062 0.000 1.170 634 S HN 0.685 nan 8.310 nan 0.000 0.663 635 E N 1.116 121.335 120.200 0.032 0.000 2.689 635 E HA -0.151 4.227 4.350 0.048 0.000 0.165 635 E C 0.055 176.697 176.600 0.070 0.000 1.609 635 E CA 0.525 56.948 56.400 0.038 0.000 0.674 635 E CB -2.407 27.315 29.700 0.036 0.000 1.103 635 E HN 0.500 nan 8.360 nan 0.000 0.373 636 T N -0.689 113.905 114.554 0.067 0.000 4.242 636 T HA -0.315 4.064 4.350 0.048 0.000 0.327 636 T C 0.652 175.448 174.700 0.161 0.000 0.837 636 T CA 2.218 64.380 62.100 0.103 0.000 1.949 636 T CB -0.491 68.437 68.868 0.100 0.000 1.943 636 T HN 0.481 nan 8.240 nan 0.000 0.863 637 K N 0.053 120.539 120.400 0.143 0.000 2.402 637 K HA 0.288 4.636 4.320 0.048 0.000 0.204 637 K C 0.779 177.483 176.600 0.172 0.000 1.056 637 K CA 0.256 56.644 56.287 0.168 0.000 1.069 637 K CB 0.278 32.867 32.500 0.149 0.000 0.888 637 K HN 0.578 nan 8.250 nan 0.000 0.546 638 N N 1.798 120.592 118.700 0.156 0.000 2.707 638 N HA -0.207 4.561 4.740 0.048 0.000 0.253 638 N C -1.092 174.532 175.510 0.190 0.000 0.998 638 N CA 0.009 53.165 53.050 0.177 0.000 0.751 638 N CB -1.035 37.579 38.487 0.210 0.000 0.920 638 N HN 0.192 nan 8.380 nan 0.000 0.539 639 L N 0.972 122.291 121.223 0.161 0.000 2.290 639 L HA 0.231 4.600 4.340 0.048 0.000 0.284 639 L C 1.674 178.611 176.870 0.112 0.000 1.078 639 L CA -0.450 54.474 54.840 0.140 0.000 0.815 639 L CB 0.763 42.893 42.059 0.118 0.000 1.162 639 L HN 0.304 nan 8.230 nan 0.000 0.435 640 L N 1.615 122.871 121.223 0.055 0.000 5.036 640 L HA -0.343 4.025 4.340 0.048 0.000 0.395 640 L C -0.379 176.176 176.870 -0.526 0.000 0.792 640 L CA 1.609 56.348 54.840 -0.168 0.000 2.205 640 L CB -1.263 40.670 42.059 -0.210 0.000 1.065 640 L HN 0.438 nan 8.230 nan 0.000 0.632 641 F N -0.763 119.323 119.950 0.225 0.000 2.619 641 F HA 0.439 4.994 4.527 0.047 0.000 0.308 641 F C 0.443 176.338 175.800 0.158 0.000 1.097 641 F CA -1.097 57.045 58.000 0.237 0.000 0.953 641 F CB 0.807 40.001 39.000 0.324 0.000 1.287 641 F HN -0.172 nan 8.300 nan 0.000 0.446 642 N N 2.069 120.932 118.700 0.272 0.000 2.458 642 N HA -0.019 4.750 4.740 0.048 0.000 0.258 642 N C 0.522 176.076 175.510 0.074 0.000 1.219 642 N CA 0.284 53.392 53.050 0.096 0.000 0.902 642 N CB 0.778 39.215 38.487 -0.083 0.000 1.076 642 N HN 0.622 nan 8.380 nan 0.000 0.455 643 D N 0.735 121.165 120.400 0.050 0.000 2.351 643 D HA -0.138 4.530 4.640 0.048 0.000 0.216 643 D C 1.090 177.370 176.300 -0.034 0.000 0.968 643 D CA 0.903 54.924 54.000 0.034 0.000 0.899 643 D CB 0.045 40.860 40.800 0.025 0.000 0.907 643 D HN 0.603 nan 8.370 nan 0.000 0.514 644 N N 0.036 118.680 118.700 -0.093 0.000 2.336 644 N HA -0.074 4.695 4.740 0.048 0.000 0.189 644 N C -0.002 175.389 175.510 -0.199 0.000 1.113 644 N CA 0.077 53.043 53.050 -0.140 0.000 0.858 644 N CB -0.525 37.863 38.487 -0.165 0.000 0.970 644 N HN -0.239 nan 8.380 nan 0.000 0.471 645 T N 1.249 115.642 114.554 -0.269 0.000 2.829 645 T HA -0.030 4.348 4.350 0.048 0.000 0.293 645 T C 1.048 175.400 174.700 -0.580 0.000 0.970 645 T CA -0.026 61.774 62.100 -0.500 0.000 1.168 645 T CB 1.358 69.743 68.868 -0.806 0.000 0.911 645 T HN 0.345 nan 8.240 nan 0.000 0.535 646 E N 1.650 121.602 120.200 -0.415 0.000 2.051 646 E HA -0.023 4.355 4.350 0.048 0.000 0.189 646 E C 0.786 177.184 176.600 -0.338 0.000 0.979 646 E CA 0.629 56.859 56.400 -0.284 0.000 0.803 646 E CB 0.286 29.887 29.700 -0.165 0.000 0.761 646 E HN 0.854 nan 8.360 nan 0.000 0.451 647 c N -1.593 116.757 118.600 -0.417 0.000 3.312 647 c HA 0.559 5.158 4.570 0.048 0.000 0.332 647 c C -0.893 173.028 174.090 -0.283 0.000 1.340 647 c CA -1.495 54.664 56.329 -0.284 0.000 1.265 647 c CB 0.070 42.550 42.510 -0.050 0.000 1.563 647 c HN 0.193 nan 8.230 nan 0.000 0.471 648 L N 2.372 123.544 121.223 -0.086 0.000 2.371 648 L HA 0.661 5.030 4.340 0.048 0.000 0.272 648 L C 0.731 177.623 176.870 0.036 0.000 1.124 648 L CA 0.133 54.977 54.840 0.007 0.000 0.816 648 L CB 0.883 43.008 42.059 0.110 0.000 1.129 648 L HN 1.032 nan 8.230 nan 0.000 0.448 649 A N 3.197 126.047 122.820 0.049 0.000 2.365 649 A HA 0.564 4.913 4.320 0.048 0.000 0.318 649 A C -0.487 177.137 177.584 0.068 0.000 1.091 649 A CA -0.855 51.209 52.037 0.046 0.000 0.763 649 A CB 0.973 19.988 19.000 0.026 0.000 1.248 649 A HN 0.693 nan 8.150 nan 0.000 0.442 650 K N 0.869 121.303 120.400 0.057 0.000 2.397 650 K HA 0.151 4.500 4.320 0.048 0.000 0.265 650 K C 0.374 177.015 176.600 0.069 0.000 0.982 650 K CA -0.061 56.263 56.287 0.062 0.000 0.931 650 K CB 0.399 32.927 32.500 0.046 0.000 0.943 650 K HN 0.628 nan 8.250 nan 0.000 0.501 651 L N 0.631 121.901 121.223 0.078 0.000 2.269 651 L HA 0.102 4.471 4.340 0.048 0.000 0.200 651 L C 0.778 177.696 176.870 0.080 0.000 1.069 651 L CA 0.541 55.441 54.840 0.102 0.000 0.804 651 L CB -0.336 41.797 42.059 0.124 0.000 0.987 651 L HN 1.027 nan 8.230 nan 0.000 0.468 652 G N -0.043 108.794 108.800 0.062 0.000 3.276 652 G HA2 0.036 4.025 3.960 0.048 0.000 0.679 652 G HA3 0.036 4.025 3.960 0.048 0.000 0.679 652 G C 0.704 175.634 174.900 0.050 0.000 0.911 652 G CA 0.064 45.191 45.100 0.045 0.000 0.797 652 G HN 0.804 nan 8.290 nan 0.000 0.503 653 G N 2.157 110.983 108.800 0.043 0.000 2.141 653 G HA2 -0.145 3.844 3.960 0.048 0.000 0.231 653 G HA3 -0.145 3.844 3.960 0.048 0.000 0.231 653 G C 0.705 175.637 174.900 0.054 0.000 0.984 653 G CA 0.619 45.745 45.100 0.044 0.000 0.660 653 G HN 1.966 nan 8.290 nan 0.000 0.525 654 R N -0.221 120.313 120.500 0.056 0.000 1.946 654 R HA -0.164 4.204 4.340 0.048 0.000 0.197 654 R C -1.752 174.591 176.300 0.072 0.000 0.624 654 R CA 1.075 57.212 56.100 0.061 0.000 0.407 654 R CB -1.117 29.212 30.300 0.048 0.000 1.447 654 R HN 0.548 nan 8.270 nan 0.000 0.555 655 P HA 0.039 nan 4.420 nan 0.000 0.278 655 P C 0.359 177.731 177.300 0.119 0.000 1.238 655 P CA -0.221 62.946 63.100 0.111 0.000 0.794 655 P CB 0.964 32.763 31.700 0.164 0.000 0.955 656 T N -0.145 114.467 114.554 0.097 0.000 2.754 656 T HA 0.057 4.436 4.350 0.048 0.000 0.286 656 T C 1.342 176.134 174.700 0.153 0.000 0.997 656 T CA -0.119 62.048 62.100 0.111 0.000 0.982 656 T CB -0.009 68.895 68.868 0.060 0.000 1.027 656 T HN 0.524 nan 8.240 nan 0.000 0.529 657 Y N 0.070 120.432 120.300 0.103 0.000 2.224 657 Y HA 0.054 4.632 4.550 0.047 0.000 0.289 657 Y C 2.224 178.230 175.900 0.177 0.000 1.146 657 Y CA 1.432 59.618 58.100 0.144 0.000 1.182 657 Y CB -0.731 37.777 38.460 0.081 0.000 0.983 657 Y HN 0.761 nan 8.280 nan 0.000 0.524 658 E N 0.675 120.410 120.200 -0.774 0.000 2.072 658 E HA -0.173 4.206 4.350 0.048 0.000 0.191 658 E C 2.029 178.534 176.600 -0.158 0.000 0.985 658 E CA 1.522 57.587 56.400 -0.559 0.000 0.801 658 E CB -0.129 29.226 29.700 -0.575 0.000 0.750 658 E HN 0.689 nan 8.360 nan 0.000 0.452 659 E N 0.020 120.171 120.200 -0.083 0.000 2.106 659 E HA -0.205 4.174 4.350 0.048 0.000 0.192 659 E C 1.837 178.464 176.600 0.045 0.000 0.984 659 E CA 0.869 57.266 56.400 -0.004 0.000 0.806 659 E CB -0.156 29.557 29.700 0.022 0.000 0.750 659 E HN 0.283 nan 8.360 nan 0.000 0.458 660 Y N 1.263 121.584 120.300 0.034 0.000 2.145 660 Y HA -0.192 4.387 4.550 0.048 0.000 0.286 660 Y C 1.838 177.804 175.900 0.110 0.000 1.145 660 Y CA 1.490 59.641 58.100 0.085 0.000 1.148 660 Y CB -0.037 38.500 38.460 0.128 0.000 0.981 660 Y HN -0.059 nan 8.280 nan 0.000 0.507 661 L N -0.213 121.091 121.223 0.135 0.000 2.341 661 L HA 0.186 4.555 4.340 0.048 0.000 0.214 661 L C 1.046 177.967 176.870 0.085 0.000 1.115 661 L CA 0.411 55.352 54.840 0.169 0.000 0.820 661 L CB -0.962 41.301 42.059 0.342 0.000 0.944 661 L HN 0.413 nan 8.230 nan 0.000 0.452 662 G N 0.133 108.942 108.800 0.015 0.000 2.862 662 G HA2 -0.258 3.730 3.960 0.048 0.000 0.686 662 G HA3 -0.258 3.730 3.960 0.048 0.000 0.686 662 G C 0.719 175.632 174.900 0.022 0.000 1.134 662 G CA -0.059 45.039 45.100 -0.002 0.000 0.791 662 G HN 0.259 nan 8.290 nan 0.000 0.592 663 T N -1.110 113.443 114.554 -0.001 0.000 2.760 663 T HA -0.202 4.177 4.350 0.048 0.000 0.269 663 T C 1.718 176.428 174.700 0.016 0.000 1.047 663 T CA 2.190 64.290 62.100 -0.000 0.000 1.139 663 T CB -0.137 68.726 68.868 -0.008 0.000 0.855 663 T HN 0.854 nan 8.240 nan 0.000 0.471 664 E N -0.085 120.130 120.200 0.025 0.000 2.005 664 E HA -0.223 4.156 4.350 0.048 0.000 0.198 664 E C 2.048 178.701 176.600 0.088 0.000 1.010 664 E CA 1.502 57.925 56.400 0.037 0.000 0.825 664 E CB -0.359 29.353 29.700 0.021 0.000 0.769 664 E HN 0.603 nan 8.360 nan 0.000 0.456 665 Y N 1.102 121.371 120.300 -0.050 0.000 2.224 665 Y HA -0.149 4.432 4.550 0.051 0.000 0.289 665 Y C 2.129 177.998 175.900 -0.052 0.000 1.146 665 Y CA 0.963 59.030 58.100 -0.055 0.000 1.182 665 Y CB -0.431 37.997 38.460 -0.052 0.000 0.983 665 Y HN -0.073 nan 8.280 nan 0.000 0.524 666 V N 0.122 120.003 119.914 -0.056 0.000 2.490 666 V HA -0.305 3.843 4.120 0.048 0.000 0.250 666 V C 2.413 178.450 176.094 -0.096 0.000 1.061 666 V CA 2.336 64.574 62.300 -0.103 0.000 1.064 666 V CB -1.436 30.405 31.823 0.029 0.000 0.670 666 V HN 0.634 nan 8.190 nan 0.000 0.461 667 T N -1.174 113.352 114.554 -0.046 0.000 2.812 667 T HA -0.052 4.327 4.350 0.048 0.000 0.264 667 T C 2.045 176.705 174.700 -0.067 0.000 1.042 667 T CA 1.180 63.260 62.100 -0.034 0.000 1.140 667 T CB -0.493 68.370 68.868 -0.008 0.000 0.870 667 T HN 0.447 nan 8.240 nan 0.000 0.445 668 A N 2.167 124.953 122.820 -0.057 0.000 1.884 668 A HA -0.067 4.282 4.320 0.048 0.000 0.219 668 A C 2.356 179.860 177.584 -0.133 0.000 1.197 668 A CA 2.022 54.031 52.037 -0.047 0.000 0.637 668 A CB -1.043 17.994 19.000 0.062 0.000 0.827 668 A HN 0.604 nan 8.150 nan 0.000 0.450 669 I N -0.211 120.173 120.570 -0.309 0.000 2.142 669 I HA -0.234 3.965 4.170 0.048 0.000 0.240 669 I C 2.955 178.890 176.117 -0.303 0.000 1.078 669 I CA 1.196 62.232 61.300 -0.441 0.000 1.343 669 I CB -0.531 36.871 38.000 -0.996 0.000 1.046 669 I HN 0.319 nan 8.210 nan 0.000 0.405 670 A N 1.052 123.730 122.820 -0.237 0.000 1.917 670 A HA -0.251 4.098 4.320 0.048 0.000 0.219 670 A C 2.163 179.742 177.584 -0.008 0.000 1.182 670 A CA 2.149 54.169 52.037 -0.027 0.000 0.633 670 A CB -0.844 18.191 19.000 0.057 0.000 0.819 670 A HN 0.477 nan 8.150 nan 0.000 0.448 671 N N -0.455 118.229 118.700 -0.027 0.000 2.120 671 N HA -0.141 4.628 4.740 0.048 0.000 0.188 671 N C 1.628 177.139 175.510 0.002 0.000 1.024 671 N CA 1.627 54.673 53.050 -0.007 0.000 0.852 671 N CB -0.410 38.069 38.487 -0.014 0.000 1.003 671 N HN 0.443 nan 8.380 nan 0.000 0.424 672 L N 1.875 123.087 121.223 -0.018 0.000 2.217 672 L HA -0.012 4.357 4.340 0.048 0.000 0.211 672 L C 1.683 178.590 176.870 0.063 0.000 1.107 672 L CA 1.574 56.420 54.840 0.010 0.000 0.783 672 L CB -0.213 41.826 42.059 -0.033 0.000 0.919 672 L HN -0.090 nan 8.230 nan 0.000 0.442 673 K N -0.175 120.250 120.400 0.040 0.000 2.432 673 K HA -0.018 4.331 4.320 0.048 0.000 0.196 673 K C 1.739 178.386 176.600 0.078 0.000 1.038 673 K CA 0.300 56.632 56.287 0.075 0.000 0.986 673 K CB -0.023 32.525 32.500 0.080 0.000 0.782 673 K HN 0.420 nan 8.250 nan 0.000 0.485 674 K N 0.419 120.857 120.400 0.063 0.000 2.152 674 K HA -0.115 4.234 4.320 0.048 0.000 0.206 674 K C 2.178 178.818 176.600 0.068 0.000 1.048 674 K CA 1.026 57.346 56.287 0.056 0.000 0.933 674 K CB -0.442 32.082 32.500 0.041 0.000 0.721 674 K HN 0.116 nan 8.250 nan 0.000 0.447 675 c N 0.984 119.645 118.600 0.100 0.000 2.476 675 c HA 0.027 4.626 4.570 0.048 0.000 0.278 675 c C 2.079 176.249 174.090 0.133 0.000 1.274 675 c CA 0.018 56.423 56.329 0.127 0.000 1.713 675 c CB -0.379 42.262 42.510 0.218 0.000 2.039 675 c HN 0.373 nan 8.230 nan 0.000 0.484 682 E N -0.448 119.767 120.200 0.024 0.000 2.191 682 E HA 0.833 5.212 4.350 0.048 0.000 0.263 682 E C 0.031 176.622 176.600 -0.014 0.000 0.881 682 E CA -0.007 56.398 56.400 0.009 0.000 0.757 682 E CB 2.500 32.208 29.700 0.013 0.000 1.147 682 E HN 0.049 nan 8.360 nan 0.000 0.414 683 A N 3.018 125.812 122.820 -0.043 0.000 2.085 683 A HA 0.596 4.945 4.320 0.048 0.000 0.202 683 A C -0.039 177.500 177.584 -0.076 0.000 2.124 683 A CA 0.170 52.172 52.037 -0.058 0.000 1.584 683 A CB 0.352 19.314 19.000 -0.064 0.000 1.136 683 A HN 1.317 nan 8.150 nan 0.000 0.493 684 c N -0.427 118.107 118.600 -0.109 0.000 3.628 684 c HA 0.112 4.711 4.570 0.048 0.000 0.323 684 c C 0.959 174.964 174.090 -0.141 0.000 0.913 684 c CA -0.420 55.857 56.329 -0.087 0.000 2.696 684 c CB -2.350 40.140 42.510 -0.033 0.000 1.403 684 c HN 1.894 nan 8.230 nan 0.000 0.532 685 A N 3.689 126.317 122.820 -0.320 0.000 2.223 685 A HA 0.497 4.846 4.320 0.048 0.000 0.222 685 A C 0.339 177.333 177.584 -0.984 0.000 1.317 685 A CA 0.962 52.647 52.037 -0.587 0.000 0.985 685 A CB -0.391 18.230 19.000 -0.632 0.000 0.858 685 A HN 0.972 nan 8.150 nan 0.000 0.496 686 F N 0.000 119.932 119.950 -0.029 0.000 2.286 686 F HA 0.000 4.555 4.527 0.047 0.000 0.279 686 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574