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 1sdx_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 LKKcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.869 175.900 -0.052 0.000 1.272 342 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 342 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 343 T N 1.421 116.118 114.554 0.239 0.000 3.040 343 T HA 0.211 4.592 4.350 0.052 0.000 0.266 343 T C 0.547 175.489 174.700 0.403 0.000 1.005 343 T CA -0.303 61.997 62.100 0.334 0.000 0.906 343 T CB 0.087 69.108 68.868 0.255 0.000 1.082 343 T HN 0.284 nan 8.240 nan 0.000 0.531 344 R N 0.789 121.442 120.500 0.256 0.000 2.490 344 R HA 0.613 4.985 4.340 0.052 0.000 0.278 344 R C -1.102 175.317 176.300 0.198 0.000 1.069 344 R CA -0.437 55.766 56.100 0.171 0.000 1.080 344 R CB 0.797 31.150 30.300 0.089 0.000 1.030 344 R HN 0.053 nan 8.270 nan 0.000 0.491 345 V N 3.097 123.083 119.914 0.120 0.000 2.435 345 V HA 0.227 4.378 4.120 0.052 0.000 0.290 345 V C -0.227 175.916 176.094 0.083 0.000 1.030 345 V CA -0.846 61.533 62.300 0.133 0.000 0.881 345 V CB 1.891 33.805 31.823 0.151 0.000 0.983 345 V HN 0.584 nan 8.190 nan 0.000 0.445 346 V N 4.662 124.627 119.914 0.086 0.000 2.348 346 V HA 0.284 4.436 4.120 0.052 0.000 0.270 346 V C -0.137 176.017 176.094 0.100 0.000 1.037 346 V CA -0.564 61.771 62.300 0.059 0.000 0.872 346 V CB 1.117 32.950 31.823 0.017 0.000 1.002 346 V HN 0.839 nan 8.190 nan 0.000 0.464 347 W N 4.831 126.087 121.300 -0.074 0.000 2.313 347 W HA 0.425 5.116 4.660 0.051 0.000 0.328 347 W C -0.324 176.190 176.519 -0.008 0.000 1.197 347 W CA -0.555 56.781 57.345 -0.015 0.000 1.235 347 W CB 1.751 31.212 29.460 0.002 0.000 1.158 347 W HN 0.567 nan 8.180 nan 0.000 0.578 348 c N 5.191 123.643 118.600 -0.246 0.000 2.281 348 c HA 0.740 5.341 4.570 0.052 0.000 0.325 348 c C 0.229 174.324 174.090 0.008 0.000 1.282 348 c CA -0.303 55.958 56.329 -0.113 0.000 1.640 348 c CB -0.676 41.711 42.510 -0.204 0.000 2.288 348 c HN 0.578 nan 8.230 nan 0.000 0.507 349 A N 5.077 127.953 122.820 0.094 0.000 2.312 349 A HA 0.703 5.054 4.320 0.052 0.000 0.326 349 A C -0.609 176.992 177.584 0.029 0.000 1.172 349 A CA -0.338 51.773 52.037 0.124 0.000 0.821 349 A CB 0.834 19.923 19.000 0.149 0.000 1.166 349 A HN 0.817 nan 8.150 nan 0.000 0.493 350 V N 2.665 122.589 119.914 0.017 0.000 2.318 350 V HA 0.619 4.771 4.120 0.052 0.000 0.271 350 V C 0.850 176.919 176.094 -0.042 0.000 1.030 350 V CA 0.859 63.134 62.300 -0.041 0.000 0.844 350 V CB -0.310 31.471 31.823 -0.069 0.000 1.015 350 V HN 1.946 nan 8.190 nan 0.000 0.460 351 G N 6.998 115.768 108.800 -0.050 0.000 2.746 351 G HA2 -0.103 3.889 3.960 0.052 0.000 0.685 351 G HA3 -0.103 3.889 3.960 0.052 0.000 0.685 351 G C -1.973 172.920 174.900 -0.012 0.000 1.350 351 G CA -0.365 44.706 45.100 -0.049 0.000 0.837 351 G HN 0.520 nan 8.290 nan 0.000 0.564 352 P HA -0.056 nan 4.420 nan 0.000 0.216 352 P C 1.607 178.922 177.300 0.025 0.000 1.153 352 P CA 2.058 65.161 63.100 0.005 0.000 0.858 352 P CB 0.045 31.744 31.700 -0.002 0.000 0.789 353 E N -0.408 119.811 120.200 0.031 0.000 2.072 353 E HA -0.150 4.232 4.350 0.052 0.000 0.190 353 E C 2.001 178.646 176.600 0.075 0.000 0.982 353 E CA 0.799 57.232 56.400 0.054 0.000 0.803 353 E CB -0.386 29.351 29.700 0.062 0.000 0.755 353 E HN 0.427 nan 8.360 nan 0.000 0.453 354 E N 0.978 121.225 120.200 0.078 0.000 2.150 354 E HA -0.209 4.173 4.350 0.052 0.000 0.193 354 E C 2.171 178.841 176.600 0.115 0.000 0.985 354 E CA 0.622 57.088 56.400 0.110 0.000 0.814 354 E CB -0.026 29.742 29.700 0.113 0.000 0.752 354 E HN 0.263 nan 8.360 nan 0.000 0.466 355 Q N 1.582 121.430 119.800 0.081 0.000 2.050 355 Q HA -0.229 4.143 4.340 0.052 0.000 0.202 355 Q C 2.231 178.270 176.000 0.066 0.000 0.980 355 Q CA 1.633 57.478 55.803 0.071 0.000 0.840 355 Q CB -0.007 28.754 28.738 0.039 0.000 0.898 355 Q HN 0.039 nan 8.270 nan 0.000 0.424 356 K N 0.597 121.033 120.400 0.059 0.000 2.032 356 K HA -0.236 4.116 4.320 0.052 0.000 0.209 356 K C 2.160 178.803 176.600 0.072 0.000 1.048 356 K CA 1.798 58.116 56.287 0.053 0.000 0.927 356 K CB -0.147 32.383 32.500 0.050 0.000 0.712 356 K HN 0.065 nan 8.250 nan 0.000 0.441 357 K N 0.294 120.760 120.400 0.110 0.000 2.148 357 K HA -0.155 4.197 4.320 0.052 0.000 0.204 357 K C 2.207 178.912 176.600 0.175 0.000 1.050 357 K CA 1.402 57.788 56.287 0.164 0.000 0.942 357 K CB -0.261 32.352 32.500 0.190 0.000 0.724 357 K HN 0.312 nan 8.250 nan 0.000 0.446 358 c N 1.238 119.938 118.600 0.167 0.000 2.446 358 c HA -0.045 4.556 4.570 0.052 0.000 0.277 358 c C 2.582 176.698 174.090 0.043 0.000 1.275 358 c CA 0.986 57.426 56.329 0.186 0.000 1.727 358 c CB -0.682 41.941 42.510 0.188 0.000 2.010 358 c HN 0.569 nan 8.230 nan 0.000 0.486 359 Q N -0.268 119.537 119.800 0.009 0.000 2.135 359 Q HA -0.250 4.121 4.340 0.052 0.000 0.204 359 Q C 2.377 178.306 176.000 -0.118 0.000 0.981 359 Q CA 1.965 57.738 55.803 -0.049 0.000 0.856 359 Q CB -0.137 28.586 28.738 -0.025 0.000 0.902 359 Q HN 0.740 nan 8.270 nan 0.000 0.425 360 Q N -0.992 118.727 119.800 -0.135 0.000 2.079 360 Q HA -0.195 4.176 4.340 0.052 0.000 0.200 360 Q C 1.721 177.342 176.000 -0.632 0.000 0.974 360 Q CA 1.226 56.853 55.803 -0.294 0.000 0.840 360 Q CB -0.254 28.362 28.738 -0.204 0.000 0.898 360 Q HN 0.491 nan 8.270 nan 0.000 0.430 361 W N 0.921 121.653 121.300 -0.947 0.000 2.363 361 W HA -0.122 4.570 4.660 0.053 0.000 0.296 361 W C 2.397 178.555 176.519 -0.601 0.000 1.212 361 W CA 1.377 58.047 57.345 -1.126 0.000 1.260 361 W CB -0.693 28.406 29.460 -0.601 0.000 1.131 361 W HN 0.001 nan 8.180 nan 0.000 0.530 362 S N -0.132 115.348 115.700 -0.368 0.000 2.348 362 S HA -0.285 4.216 4.470 0.052 0.000 0.221 362 S C 1.969 176.422 174.600 -0.244 0.000 1.033 362 S CA 1.878 59.869 58.200 -0.348 0.000 1.010 362 S CB -0.642 62.421 63.200 -0.229 0.000 0.891 362 S HN 0.486 nan 8.310 nan 0.000 0.442 363 Q N -0.061 119.609 119.800 -0.215 0.000 2.014 363 Q HA -0.173 4.199 4.340 0.052 0.000 0.207 363 Q C 2.329 178.249 176.000 -0.134 0.000 0.993 363 Q CA 1.895 57.606 55.803 -0.153 0.000 0.850 363 Q CB -0.192 28.457 28.738 -0.148 0.000 0.916 363 Q HN 0.494 nan 8.270 nan 0.000 0.417 364 Q N -0.402 119.268 119.800 -0.217 0.000 2.291 364 Q HA -0.089 4.283 4.340 0.052 0.000 0.205 364 Q C 1.951 178.005 176.000 0.090 0.000 0.970 364 Q CA 1.412 57.153 55.803 -0.103 0.000 0.876 364 Q CB 0.037 28.591 28.738 -0.308 0.000 0.935 364 Q HN 0.436 nan 8.270 nan 0.000 0.455 365 S N -1.307 114.392 115.700 -0.003 0.000 2.593 365 S HA 0.199 4.701 4.470 0.052 0.000 0.217 365 S C 1.276 175.912 174.600 0.060 0.000 0.966 365 S CA 0.489 58.761 58.200 0.120 0.000 0.914 365 S CB 0.143 63.323 63.200 -0.033 0.000 0.776 365 S HN 0.406 nan 8.310 nan 0.000 0.523 366 G N 1.920 110.729 108.800 0.016 0.000 2.221 366 G HA2 -0.276 3.716 3.960 0.052 0.000 0.265 366 G HA3 -0.276 3.716 3.960 0.052 0.000 0.265 366 G C 0.326 175.220 174.900 -0.009 0.000 1.041 366 G CA 0.093 45.201 45.100 0.015 0.000 0.807 366 G HN 0.607 nan 8.290 nan 0.000 0.502 367 Q N -2.432 117.336 119.800 -0.055 0.000 2.460 367 Q HA -0.229 4.143 4.340 0.052 0.000 0.248 367 Q C 1.266 177.234 176.000 -0.054 0.000 0.847 367 Q CA 1.444 57.205 55.803 -0.069 0.000 1.214 367 Q CB -1.834 26.882 28.738 -0.037 0.000 1.523 367 Q HN 0.673 nan 8.270 nan 0.000 0.602 368 N N -0.003 118.670 118.700 -0.044 0.000 2.396 368 N HA 0.011 4.783 4.740 0.052 0.000 0.180 368 N C 0.506 175.972 175.510 -0.074 0.000 1.028 368 N CA 0.653 53.698 53.050 -0.008 0.000 0.893 368 N CB 0.458 38.976 38.487 0.052 0.000 0.967 368 N HN 0.106 nan 8.380 nan 0.000 0.440 369 V N -0.119 119.663 119.914 -0.221 0.000 2.555 369 V HA 0.403 4.555 4.120 0.052 0.000 0.302 369 V C 0.197 176.098 176.094 -0.322 0.000 1.038 369 V CA -0.490 61.585 62.300 -0.376 0.000 0.887 369 V CB 2.141 33.393 31.823 -0.952 0.000 0.991 369 V HN -0.059 nan 8.190 nan 0.000 0.434 370 T N 3.166 117.601 114.554 -0.198 0.000 2.888 370 T HA 0.611 4.992 4.350 0.052 0.000 0.288 370 T C -1.124 173.535 174.700 -0.067 0.000 1.063 370 T CA -0.233 61.791 62.100 -0.126 0.000 1.010 370 T CB 1.430 70.258 68.868 -0.066 0.000 1.214 370 T HN 0.761 nan 8.240 nan 0.000 0.533 371 c N 1.970 120.551 118.600 -0.032 0.000 2.563 371 c HA 0.959 5.560 4.570 0.052 0.000 0.314 371 c C 0.076 174.177 174.090 0.018 0.000 1.199 371 c CA -0.958 55.386 56.329 0.025 0.000 1.564 371 c CB 0.518 43.049 42.510 0.035 0.000 2.173 371 c HN 0.989 nan 8.230 nan 0.000 0.485 372 A N 1.921 124.759 122.820 0.029 0.000 2.374 372 A HA 0.945 5.297 4.320 0.052 0.000 0.317 372 A C -0.410 177.180 177.584 0.009 0.000 1.094 372 A CA -0.242 51.796 52.037 0.002 0.000 0.765 372 A CB 1.142 20.131 19.000 -0.019 0.000 1.268 372 A HN 0.822 nan 8.150 nan 0.000 0.438 373 T N 0.530 115.081 114.554 -0.006 0.000 2.893 373 T HA 0.800 5.182 4.350 0.052 0.000 0.291 373 T C -0.349 174.333 174.700 -0.030 0.000 1.028 373 T CA 0.123 62.218 62.100 -0.007 0.000 0.995 373 T CB 1.792 70.661 68.868 0.001 0.000 1.051 373 T HN 1.567 nan 8.240 nan 0.000 0.470 374 A N 0.703 123.498 122.820 -0.042 0.000 2.556 374 A HA 0.729 5.080 4.320 0.052 0.000 0.294 374 A C 0.848 178.393 177.584 -0.066 0.000 1.091 374 A CA -0.653 51.350 52.037 -0.057 0.000 0.704 374 A CB 1.265 20.221 19.000 -0.074 0.000 1.300 374 A HN 0.646 nan 8.150 nan 0.000 0.406 375 S N -0.300 115.358 115.700 -0.069 0.000 2.461 375 S HA 0.093 4.594 4.470 0.052 0.000 0.228 375 S C 0.964 175.500 174.600 -0.106 0.000 1.005 375 S CA 1.476 59.628 58.200 -0.080 0.000 0.942 375 S CB -0.219 62.941 63.200 -0.067 0.000 0.776 375 S HN 1.291 nan 8.310 nan 0.000 0.514 376 T N -2.895 111.593 114.554 -0.110 0.000 2.865 376 T HA 0.365 4.747 4.350 0.052 0.000 0.294 376 T C 0.798 175.393 174.700 -0.176 0.000 1.119 376 T CA -0.556 61.463 62.100 -0.134 0.000 1.007 376 T CB 1.299 70.105 68.868 -0.103 0.000 1.225 376 T HN -0.180 nan 8.240 nan 0.000 0.515 377 T N 0.891 115.289 114.554 -0.260 0.000 2.777 377 T HA -0.070 4.311 4.350 0.052 0.000 0.266 377 T C 1.340 175.832 174.700 -0.346 0.000 1.040 377 T CA 1.557 63.406 62.100 -0.419 0.000 1.141 377 T CB -0.545 67.748 68.868 -0.958 0.000 0.868 377 T HN 0.677 nan 8.240 nan 0.000 0.444 378 D N 1.252 121.499 120.400 -0.255 0.000 2.144 378 D HA -0.088 4.583 4.640 0.052 0.000 0.199 378 D C 1.885 178.111 176.300 -0.123 0.000 0.984 378 D CA 0.935 54.846 54.000 -0.148 0.000 0.834 378 D CB -0.341 40.418 40.800 -0.069 0.000 0.955 378 D HN 0.296 nan 8.370 nan 0.000 0.465 379 D N -0.451 119.879 120.400 -0.117 0.000 2.144 379 D HA -0.077 4.594 4.640 0.052 0.000 0.200 379 D C 2.098 178.333 176.300 -0.108 0.000 0.978 379 D CA 0.377 54.319 54.000 -0.096 0.000 0.833 379 D CB -0.401 40.349 40.800 -0.083 0.000 0.961 379 D HN 0.189 nan 8.370 nan 0.000 0.470 380 c N 0.669 119.187 118.600 -0.137 0.000 2.440 380 c HA -0.078 4.523 4.570 0.052 0.000 0.278 380 c C 2.627 176.628 174.090 -0.147 0.000 1.295 380 c CA -0.071 56.171 56.329 -0.145 0.000 1.738 380 c CB -0.698 41.708 42.510 -0.174 0.000 1.987 380 c HN 0.323 nan 8.230 nan 0.000 0.492 381 I N 0.513 120.992 120.570 -0.152 0.000 2.208 381 I HA -0.140 4.061 4.170 0.052 0.000 0.245 381 I C 2.508 178.561 176.117 -0.105 0.000 1.097 381 I CA 1.606 62.826 61.300 -0.133 0.000 1.363 381 I CB -1.551 36.376 38.000 -0.122 0.000 1.051 381 I HN 0.146 nan 8.210 nan 0.000 0.413 382 V N 0.981 120.839 119.914 -0.093 0.000 2.343 382 V HA -0.256 3.895 4.120 0.052 0.000 0.247 382 V C 2.629 178.680 176.094 -0.072 0.000 1.051 382 V CA 1.422 63.677 62.300 -0.074 0.000 1.036 382 V CB -0.513 31.272 31.823 -0.064 0.000 0.654 382 V HN 0.330 nan 8.190 nan 0.000 0.451 383 L N -0.571 120.605 121.223 -0.079 0.000 2.079 383 L HA -0.168 4.203 4.340 0.052 0.000 0.210 383 L C 2.470 179.294 176.870 -0.075 0.000 1.081 383 L CA 1.171 55.967 54.840 -0.073 0.000 0.752 383 L CB -0.638 41.375 42.059 -0.077 0.000 0.896 383 L HN 0.213 nan 8.230 nan 0.000 0.433 384 V N 0.092 119.951 119.914 -0.093 0.000 2.295 384 V HA -0.291 3.860 4.120 0.052 0.000 0.246 384 V C 2.412 178.464 176.094 -0.070 0.000 1.049 384 V CA 1.631 63.876 62.300 -0.092 0.000 1.024 384 V CB -0.359 31.394 31.823 -0.116 0.000 0.648 384 V HN 0.338 nan 8.190 nan 0.000 0.447 385 L N -0.452 120.729 121.223 -0.070 0.000 2.042 385 L HA -0.218 4.154 4.340 0.052 0.000 0.210 385 L C 2.538 179.379 176.870 -0.047 0.000 1.076 385 L CA 1.730 56.535 54.840 -0.058 0.000 0.749 385 L CB -0.588 41.436 42.059 -0.059 0.000 0.893 385 L HN 0.287 nan 8.230 nan 0.000 0.432 386 K N -0.374 119.998 120.400 -0.048 0.000 2.365 386 K HA -0.006 4.346 4.320 0.052 0.000 0.199 386 K C 1.306 177.883 176.600 -0.038 0.000 1.045 386 K CA 0.742 57.005 56.287 -0.041 0.000 0.962 386 K CB 0.011 32.486 32.500 -0.041 0.000 0.759 386 K HN 0.487 nan 8.250 nan 0.000 0.469 387 G N 1.487 110.262 108.800 -0.041 0.000 2.157 387 G HA2 -0.263 3.728 3.960 0.052 0.000 0.239 387 G HA3 -0.263 3.728 3.960 0.052 0.000 0.239 387 G C 0.438 175.316 174.900 -0.036 0.000 0.982 387 G CA 0.331 45.410 45.100 -0.036 0.000 0.650 387 G HN 0.413 nan 8.290 nan 0.000 0.527 388 E N -0.118 120.057 120.200 -0.041 0.000 2.442 388 E HA 0.493 4.874 4.350 0.052 0.000 0.195 388 E C 1.168 177.743 176.600 -0.041 0.000 1.030 388 E CA 0.725 57.102 56.400 -0.040 0.000 0.869 388 E CB 0.390 30.066 29.700 -0.041 0.000 0.857 388 E HN 0.856 nan 8.360 nan 0.000 0.505 389 A N 0.210 122.999 122.820 -0.052 0.000 2.498 389 A HA 0.330 4.681 4.320 0.052 0.000 0.298 389 A C -0.498 177.045 177.584 -0.069 0.000 1.075 389 A CA -0.733 51.266 52.037 -0.064 0.000 0.714 389 A CB 1.430 20.372 19.000 -0.097 0.000 1.299 389 A HN -0.113 nan 8.150 nan 0.000 0.407 390 D N 0.079 120.440 120.400 -0.065 0.000 2.323 390 D HA 0.418 5.090 4.640 0.052 0.000 0.218 390 D C 0.708 176.932 176.300 -0.126 0.000 0.973 390 D CA 1.762 55.734 54.000 -0.046 0.000 0.890 390 D CB 0.823 41.647 40.800 0.040 0.000 1.011 390 D HN 0.874 nan 8.370 nan 0.000 0.499 391 A N 0.094 122.742 122.820 -0.287 0.000 2.566 391 A HA 0.673 5.025 4.320 0.052 0.000 0.290 391 A C -1.812 175.132 177.584 -1.067 0.000 1.071 391 A CA -0.751 50.980 52.037 -0.511 0.000 0.658 391 A CB 1.050 19.814 19.000 -0.394 0.000 1.285 391 A HN 0.139 nan 8.150 nan 0.000 0.427 392 L N -1.686 118.958 121.223 -0.966 0.000 2.794 392 L HA 0.738 5.109 4.340 0.052 0.000 0.261 392 L C -1.216 175.465 176.870 -0.314 0.000 0.989 392 L CA -0.923 53.353 54.840 -0.940 0.000 0.900 392 L CB 1.825 43.559 42.059 -0.542 0.000 1.473 392 L HN 0.687 nan 8.230 nan 0.000 0.414 393 N N 1.144 119.834 118.700 -0.016 0.000 2.434 393 N HA 0.732 5.503 4.740 0.052 0.000 0.272 393 N C -1.495 174.065 175.510 0.082 0.000 1.040 393 N CA -0.193 52.941 53.050 0.139 0.000 0.956 393 N CB 0.990 39.568 38.487 0.151 0.000 1.108 393 N HN 0.694 nan 8.380 nan 0.000 0.481 394 L N 1.358 122.637 121.223 0.094 0.000 2.354 394 L HA 0.449 4.820 4.340 0.052 0.000 0.264 394 L C -0.048 176.790 176.870 -0.054 0.000 1.008 394 L CA -1.273 53.604 54.840 0.062 0.000 0.819 394 L CB 1.842 43.952 42.059 0.085 0.000 1.339 394 L HN 0.549 nan 8.230 nan 0.000 0.420 395 D N 0.657 120.924 120.400 -0.221 0.000 2.357 395 D HA 0.170 4.842 4.640 0.052 0.000 0.242 395 D C 1.280 177.605 176.300 0.042 0.000 1.153 395 D CA 0.428 54.100 54.000 -0.546 0.000 0.918 395 D CB 1.739 42.311 40.800 -0.380 0.000 1.181 395 D HN 0.599 nan 8.370 nan 0.000 0.435 396 G N 1.434 110.359 108.800 0.209 0.000 2.469 396 G HA2 -0.237 3.754 3.960 0.052 0.000 0.220 396 G HA3 -0.237 3.754 3.960 0.052 0.000 0.220 396 G C 1.383 176.511 174.900 0.380 0.000 1.136 396 G CA 0.780 46.103 45.100 0.371 0.000 0.759 396 G HN 0.623 nan 8.290 nan 0.000 0.562 397 G N -0.237 108.709 108.800 0.242 0.000 2.422 397 G HA2 -0.168 3.824 3.960 0.052 0.000 0.218 397 G HA3 -0.168 3.824 3.960 0.052 0.000 0.218 397 G C 1.575 176.556 174.900 0.135 0.000 1.146 397 G CA 0.917 46.089 45.100 0.119 0.000 0.769 397 G HN 0.453 nan 8.290 nan 0.000 0.547 398 Y N 0.306 120.681 120.300 0.126 0.000 2.457 398 Y HA 0.238 4.821 4.550 0.055 0.000 0.292 398 Y C 2.581 178.524 175.900 0.071 0.000 1.125 398 Y CA -0.296 57.848 58.100 0.073 0.000 1.254 398 Y CB -0.167 38.304 38.460 0.018 0.000 1.012 398 Y HN 0.141 nan 8.280 nan 0.000 0.555 399 I N -1.314 119.420 120.570 0.274 0.000 2.394 399 I HA -0.328 3.873 4.170 0.052 0.000 0.251 399 I C 2.195 178.404 176.117 0.153 0.000 1.136 399 I CA 1.325 62.746 61.300 0.202 0.000 1.425 399 I CB -0.347 37.825 38.000 0.287 0.000 1.079 399 I HN 0.201 nan 8.210 nan 0.000 0.425 400 Y N 1.674 122.034 120.300 0.100 0.000 2.163 400 Y HA -0.272 4.311 4.550 0.054 0.000 0.288 400 Y C 2.675 178.511 175.900 -0.107 0.000 1.136 400 Y CA 2.147 60.268 58.100 0.036 0.000 1.147 400 Y CB -0.483 38.001 38.460 0.039 0.000 0.987 400 Y HN 0.015 nan 8.280 nan 0.000 0.509 401 T N 0.691 115.289 114.554 0.073 0.000 2.708 401 T HA -0.220 4.161 4.350 0.052 0.000 0.266 401 T C 2.097 176.692 174.700 -0.176 0.000 1.037 401 T CA 1.647 63.728 62.100 -0.033 0.000 1.146 401 T CB -0.821 68.111 68.868 0.106 0.000 0.865 401 T HN 0.502 nan 8.240 nan 0.000 0.435 402 A N 1.287 124.025 122.820 -0.137 0.000 1.933 402 A HA 0.107 4.459 4.320 0.052 0.000 0.218 402 A C 2.615 180.010 177.584 -0.316 0.000 1.175 402 A CA 1.903 53.836 52.037 -0.173 0.000 0.628 402 A CB -1.365 17.572 19.000 -0.106 0.000 0.814 402 A HN 0.518 nan 8.150 nan 0.000 0.444 403 G N -0.270 108.192 108.800 -0.563 0.000 2.446 403 G HA2 -0.244 3.748 3.960 0.052 0.000 0.217 403 G HA3 -0.244 3.748 3.960 0.052 0.000 0.217 403 G C 1.628 175.935 174.900 -0.987 0.000 1.168 403 G CA 1.021 45.452 45.100 -1.117 0.000 0.771 403 G HN 0.526 nan 8.290 nan 0.000 0.551 404 K N -0.418 119.478 120.400 -0.841 0.000 2.280 404 K HA -0.048 4.303 4.320 0.052 0.000 0.202 404 K C 1.926 178.382 176.600 -0.241 0.000 1.047 404 K CA 0.802 56.832 56.287 -0.429 0.000 0.942 404 K CB -0.222 32.051 32.500 -0.379 0.000 0.739 404 K HN 0.334 nan 8.250 nan 0.000 0.457 405 C N 0.389 119.547 119.300 -0.238 0.000 2.673 405 C HA 0.208 4.700 4.460 0.052 0.000 0.274 405 C C 1.371 176.291 174.990 -0.117 0.000 1.276 405 C CA 0.178 59.111 59.018 -0.142 0.000 1.701 405 C CB -0.825 26.842 27.740 -0.122 0.000 1.836 405 C HN 0.737 nan 8.230 nan 0.000 0.596 406 G N 0.676 109.394 108.800 -0.136 0.000 2.141 406 G HA2 -0.196 3.796 3.960 0.052 0.000 0.242 406 G HA3 -0.196 3.796 3.960 0.052 0.000 0.242 406 G C 0.000 174.863 174.900 -0.062 0.000 0.982 406 G CA -0.228 44.829 45.100 -0.072 0.000 0.662 406 G HN 0.501 nan 8.290 nan 0.000 0.527 407 L N 0.331 121.493 121.223 -0.101 0.000 2.421 407 L HA 0.742 5.114 4.340 0.052 0.000 0.263 407 L C 1.009 177.859 176.870 -0.034 0.000 1.122 407 L CA -0.849 53.950 54.840 -0.068 0.000 0.804 407 L CB 1.445 43.451 42.059 -0.089 0.000 1.150 407 L HN 0.317 nan 8.230 nan 0.000 0.457 408 V N -0.695 119.216 119.914 -0.004 0.000 2.914 408 V HA 0.609 4.761 4.120 0.052 0.000 0.314 408 V C -2.722 173.376 176.094 0.006 0.000 1.084 408 V CA -2.618 59.701 62.300 0.032 0.000 0.963 408 V CB 1.703 33.555 31.823 0.048 0.000 1.025 408 V HN 0.498 nan 8.190 nan 0.000 0.432 409 P HA 0.373 nan 4.420 nan 0.000 0.271 409 P C 0.192 177.461 177.300 -0.052 0.000 1.216 409 P CA 0.105 63.137 63.100 -0.112 0.000 0.776 409 P CB 1.481 33.015 31.700 -0.277 0.000 0.881 410 V N 2.870 122.767 119.914 -0.028 0.000 3.029 410 V HA 0.252 4.404 4.120 0.052 0.000 0.230 410 V C 0.501 176.628 176.094 0.054 0.000 1.254 410 V CA 0.669 62.990 62.300 0.036 0.000 1.276 410 V CB -0.053 31.817 31.823 0.079 0.000 1.080 410 V HN 0.342 nan 8.190 nan 0.000 0.495 411 L N -0.523 120.744 121.223 0.074 0.000 2.465 411 L HA 0.833 5.205 4.340 0.052 0.000 0.257 411 L C -0.905 176.029 176.870 0.106 0.000 0.988 411 L CA -0.513 54.388 54.840 0.101 0.000 0.827 411 L CB 2.199 44.350 42.059 0.154 0.000 1.397 411 L HN 0.169 nan 8.230 nan 0.000 0.410 412 A N 1.050 123.941 122.820 0.118 0.000 2.356 412 A HA 0.658 5.010 4.320 0.052 0.000 0.323 412 A C -0.716 176.956 177.584 0.147 0.000 1.119 412 A CA -0.561 51.576 52.037 0.167 0.000 0.790 412 A CB 1.100 20.250 19.000 0.249 0.000 1.273 412 A HN 0.725 nan 8.150 nan 0.000 0.452 413 E N 0.645 120.949 120.200 0.173 0.000 2.373 413 E HA 0.136 4.518 4.350 0.052 0.000 0.267 413 E C -0.680 175.933 176.600 0.021 0.000 1.032 413 E CA 0.138 56.572 56.400 0.057 0.000 0.889 413 E CB 0.655 30.402 29.700 0.079 0.000 0.984 413 E HN 0.597 nan 8.360 nan 0.000 0.425 414 N N 1.793 120.449 118.700 -0.074 0.000 2.410 414 N HA 0.182 4.954 4.740 0.052 0.000 0.287 414 N C -0.936 174.507 175.510 -0.112 0.000 1.044 414 N CA -0.602 52.414 53.050 -0.055 0.000 0.881 414 N CB 1.236 39.699 38.487 -0.040 0.000 1.405 414 N HN 0.385 nan 8.380 nan 0.000 0.490 415 R N 1.264 121.710 120.500 -0.091 0.000 2.700 415 R HA 0.379 4.750 4.340 0.052 0.000 0.253 415 R C -0.470 175.775 176.300 -0.091 0.000 1.091 415 R CA -0.933 55.098 56.100 -0.116 0.000 1.104 415 R CB 0.751 30.976 30.300 -0.126 0.000 1.202 415 R HN 0.303 nan 8.270 nan 0.000 0.532 416 K N 0.970 121.312 120.400 -0.097 0.000 2.416 416 K HA 0.124 4.475 4.320 0.052 0.000 0.283 416 K C -0.663 175.889 176.600 -0.080 0.000 1.037 416 K CA -0.253 55.986 56.287 -0.081 0.000 0.995 416 K CB 0.681 33.131 32.500 -0.083 0.000 0.938 416 K HN 0.743 nan 8.250 nan 0.000 0.475 417 S N 0.933 116.598 115.700 -0.059 0.000 2.599 417 S HA 0.300 4.801 4.470 0.052 0.000 0.287 417 S C 0.517 175.087 174.600 -0.050 0.000 1.105 417 S CA -0.522 57.644 58.200 -0.056 0.000 0.899 417 S CB 1.849 65.030 63.200 -0.031 0.000 1.100 417 S HN 0.631 nan 8.310 nan 0.000 0.482 418 S N 1.159 116.820 115.700 -0.064 0.000 2.468 418 S HA 0.180 4.682 4.470 0.052 0.000 0.226 418 S C 1.595 176.153 174.600 -0.069 0.000 1.051 418 S CA -0.173 57.989 58.200 -0.064 0.000 0.943 418 S CB -0.506 62.649 63.200 -0.076 0.000 0.810 418 S HN 0.677 nan 8.310 nan 0.000 0.509 419 K N 1.328 121.666 120.400 -0.103 0.000 2.211 419 K HA -0.040 4.311 4.320 0.052 0.000 0.203 419 K C -0.055 176.410 176.600 -0.225 0.000 1.050 419 K CA 1.020 57.198 56.287 -0.182 0.000 0.945 419 K CB -0.121 32.221 32.500 -0.264 0.000 0.732 419 K HN 0.544 nan 8.250 nan 0.000 0.451 420 H N -0.246 118.806 119.070 -0.031 0.000 2.412 420 H HA 0.085 4.673 4.556 0.053 0.000 0.239 420 H C 0.862 176.176 175.328 -0.024 0.000 1.388 420 H CA -0.275 55.758 56.048 -0.024 0.000 1.148 420 H CB 0.764 30.513 29.762 -0.021 0.000 1.637 420 H HN 0.162 nan 8.280 nan 0.000 0.542 421 S N -0.897 114.842 115.700 0.066 0.000 2.527 421 S HA -0.114 4.387 4.470 0.052 0.000 0.222 421 S C 1.903 176.519 174.600 0.026 0.000 0.985 421 S CA 0.664 58.882 58.200 0.029 0.000 0.921 421 S CB 0.111 63.311 63.200 0.000 0.000 0.772 421 S HN 0.417 nan 8.310 nan 0.000 0.529 422 S N 1.660 117.383 115.700 0.038 0.000 2.428 422 S HA 0.218 4.720 4.470 0.052 0.000 0.230 422 S C 0.712 175.322 174.600 0.018 0.000 1.014 422 S CA 0.071 58.286 58.200 0.025 0.000 0.957 422 S CB -0.674 62.543 63.200 0.029 0.000 0.784 422 S HN 0.485 nan 8.310 nan 0.000 0.499 423 L N 1.829 123.065 121.223 0.022 0.000 2.399 423 L HA 0.444 4.816 4.340 0.052 0.000 0.266 423 L C 0.253 177.124 176.870 0.002 0.000 1.114 423 L CA -0.746 54.096 54.840 0.005 0.000 0.804 423 L CB 0.404 42.455 42.059 -0.014 0.000 1.146 423 L HN 0.016 nan 8.230 nan 0.000 0.451 424 D N -0.260 120.138 120.400 -0.002 0.000 2.357 424 D HA 0.009 4.680 4.640 0.052 0.000 0.242 424 D C 0.765 177.062 176.300 -0.004 0.000 1.153 424 D CA -0.132 53.867 54.000 -0.002 0.000 0.918 424 D CB 1.307 42.107 40.800 -0.001 0.000 1.181 424 D HN 0.595 nan 8.370 nan 0.000 0.435 425 c N 2.084 120.681 118.600 -0.006 0.000 2.413 425 c HA -0.147 4.455 4.570 0.052 0.000 0.276 425 c C 2.565 176.652 174.090 -0.005 0.000 1.236 425 c CA 0.861 57.184 56.329 -0.010 0.000 1.735 425 c CB -0.881 41.618 42.510 -0.019 0.000 2.031 425 c HN 0.576 nan 8.230 nan 0.000 0.474 426 V N 1.108 121.024 119.914 0.003 0.000 2.568 426 V HA -0.177 3.974 4.120 0.052 0.000 0.253 426 V C 2.114 178.217 176.094 0.015 0.000 1.072 426 V CA 1.998 64.306 62.300 0.014 0.000 1.084 426 V CB -0.620 31.216 31.823 0.023 0.000 0.676 426 V HN 0.626 nan 8.190 nan 0.000 0.469 427 L N -1.129 120.097 121.223 0.004 0.000 2.616 427 L HA 0.199 4.570 4.340 0.052 0.000 0.229 427 L C 1.381 178.238 176.870 -0.021 0.000 1.110 427 L CA -0.015 54.823 54.840 -0.003 0.000 0.884 427 L CB -0.025 42.030 42.059 -0.006 0.000 1.115 427 L HN 0.162 nan 8.230 nan 0.000 0.481 428 R N 2.169 122.656 120.500 -0.022 0.000 2.442 428 R HA 0.202 4.573 4.340 0.052 0.000 0.291 428 R C -2.274 174.003 176.300 -0.039 0.000 1.069 428 R CA -1.492 54.582 56.100 -0.043 0.000 1.022 428 R CB 0.669 30.959 30.300 -0.016 0.000 0.976 428 R HN -0.148 nan 8.270 nan 0.000 0.443 429 P HA 0.001 nan 4.420 nan 0.000 0.269 429 P C -0.802 176.502 177.300 0.007 0.000 1.215 429 P CA 0.037 63.105 63.100 -0.052 0.000 0.780 429 P CB 0.655 32.274 31.700 -0.134 0.000 0.898 430 T N -2.082 112.491 114.554 0.033 0.000 2.889 430 T HA 0.269 4.650 4.350 0.052 0.000 0.291 430 T C 0.840 175.554 174.700 0.023 0.000 0.995 430 T CA -0.437 61.690 62.100 0.044 0.000 1.092 430 T CB 1.401 70.321 68.868 0.086 0.000 0.954 430 T HN 0.347 nan 8.240 nan 0.000 0.506 431 E N 1.473 121.683 120.200 0.017 0.000 2.140 431 E HA 0.380 4.762 4.350 0.052 0.000 0.191 431 E C 1.041 177.611 176.600 -0.049 0.000 0.973 431 E CA 0.702 57.096 56.400 -0.009 0.000 0.829 431 E CB -0.135 29.556 29.700 -0.016 0.000 0.781 431 E HN 1.174 nan 8.360 nan 0.000 0.466 432 G N -0.447 108.337 108.800 -0.028 0.000 2.663 432 G HA2 -0.197 3.795 3.960 0.052 0.000 0.686 432 G HA3 -0.197 3.795 3.960 0.052 0.000 0.686 432 G C -0.931 173.947 174.900 -0.035 0.000 1.288 432 G CA -0.403 44.647 45.100 -0.083 0.000 0.836 432 G HN 0.229 nan 8.290 nan 0.000 0.584 433 Y N -1.845 118.386 120.300 -0.116 0.000 2.587 433 Y HA 0.836 5.415 4.550 0.048 0.000 0.337 433 Y C 0.267 176.074 175.900 -0.156 0.000 1.065 433 Y CA -1.893 56.123 58.100 -0.140 0.000 1.126 433 Y CB 1.342 39.716 38.460 -0.144 0.000 1.279 433 Y HN 0.540 nan 8.280 nan 0.000 0.489 434 L N 3.005 124.233 121.223 0.008 0.000 2.260 434 L HA 0.634 5.005 4.340 0.052 0.000 0.289 434 L C 0.092 177.004 176.870 0.069 0.000 1.057 434 L CA -1.021 53.763 54.840 -0.093 0.000 0.811 434 L CB 1.081 43.061 42.059 -0.132 0.000 1.184 434 L HN 0.898 nan 8.230 nan 0.000 0.429 435 A N 4.638 127.486 122.820 0.046 0.000 2.362 435 A HA 0.599 4.951 4.320 0.052 0.000 0.276 435 A C -0.061 177.630 177.584 0.178 0.000 1.153 435 A CA -0.392 51.739 52.037 0.155 0.000 0.813 435 A CB 0.564 19.627 19.000 0.105 0.000 1.081 435 A HN 0.583 nan 8.150 nan 0.000 0.507 436 V N -0.732 119.309 119.914 0.212 0.000 3.074 436 V HA 0.963 5.114 4.120 0.052 0.000 0.314 436 V C -0.018 176.232 176.094 0.259 0.000 1.117 436 V CA -0.571 61.854 62.300 0.208 0.000 1.014 436 V CB 1.582 33.501 31.823 0.160 0.000 1.057 436 V HN 1.577 nan 8.190 nan 0.000 0.438 437 A N 1.920 124.885 122.820 0.242 0.000 2.304 437 A HA 0.863 5.214 4.320 0.052 0.000 0.314 437 A C -0.664 176.972 177.584 0.087 0.000 1.187 437 A CA -0.603 51.543 52.037 0.181 0.000 0.810 437 A CB 1.190 20.429 19.000 0.399 0.000 1.183 437 A HN 1.346 nan 8.150 nan 0.000 0.487 438 V N 2.987 122.899 119.914 -0.003 0.000 2.628 438 V HA 0.749 4.901 4.120 0.052 0.000 0.306 438 V C 0.155 176.283 176.094 0.057 0.000 1.045 438 V CA -0.458 61.889 62.300 0.078 0.000 0.905 438 V CB 1.322 33.229 31.823 0.140 0.000 0.997 438 V HN 1.190 nan 8.190 nan 0.000 0.436 439 V N 1.263 121.262 119.914 0.141 0.000 3.160 439 V HA 0.707 4.858 4.120 0.052 0.000 0.310 439 V C -0.738 175.450 176.094 0.156 0.000 1.181 439 V CA -1.300 61.061 62.300 0.101 0.000 1.047 439 V CB 2.140 33.988 31.823 0.042 0.000 1.068 439 V HN 0.724 nan 8.190 nan 0.000 0.441 440 K N 0.995 121.403 120.400 0.013 0.000 2.205 440 K HA 0.350 4.701 4.320 0.052 0.000 0.279 440 K C 1.039 177.566 176.600 -0.120 0.000 1.027 440 K CA -0.211 55.979 56.287 -0.162 0.000 0.932 440 K CB 1.387 33.754 32.500 -0.222 0.000 1.032 440 K HN 0.843 nan 8.250 nan 0.000 0.466 441 K N 2.736 123.040 120.400 -0.161 0.000 2.044 441 K HA -0.252 4.099 4.320 0.052 0.000 0.210 441 K C 1.578 178.130 176.600 -0.080 0.000 1.049 441 K CA 1.932 58.164 56.287 -0.092 0.000 0.927 441 K CB -0.132 32.306 32.500 -0.103 0.000 0.713 441 K HN 0.720 nan 8.250 nan 0.000 0.443 442 A N 1.418 124.173 122.820 -0.109 0.000 2.032 442 A HA -0.166 4.185 4.320 0.052 0.000 0.221 442 A C 1.403 178.950 177.584 -0.060 0.000 1.165 442 A CA 1.402 53.390 52.037 -0.083 0.000 0.645 442 A CB -0.504 18.438 19.000 -0.097 0.000 0.807 442 A HN 0.392 nan 8.150 nan 0.000 0.453 443 N N 1.672 120.336 118.700 -0.060 0.000 3.254 443 N HA 0.043 4.814 4.740 0.052 0.000 0.308 443 N C -0.388 175.109 175.510 -0.022 0.000 1.281 443 N CA 0.003 53.029 53.050 -0.040 0.000 1.212 443 N CB -0.321 38.142 38.487 -0.040 0.000 1.478 443 N HN 0.674 nan 8.380 nan 0.000 0.548 444 E N -1.197 118.991 120.200 -0.020 0.000 2.422 444 E HA 0.255 4.637 4.350 0.052 0.000 0.260 444 E C 1.023 177.624 176.600 0.001 0.000 1.108 444 E CA 0.109 56.504 56.400 -0.008 0.000 0.943 444 E CB 0.451 30.145 29.700 -0.010 0.000 0.961 444 E HN 0.239 nan 8.360 nan 0.000 0.443 445 G N 0.543 109.349 108.800 0.011 0.000 2.245 445 G HA2 -0.316 3.676 3.960 0.052 0.000 0.264 445 G HA3 -0.316 3.676 3.960 0.052 0.000 0.264 445 G C -0.021 174.893 174.900 0.023 0.000 0.985 445 G CA 0.418 45.527 45.100 0.015 0.000 0.625 445 G HN 0.461 nan 8.290 nan 0.000 0.536 446 L N 2.775 124.012 121.223 0.024 0.000 2.313 446 L HA 0.722 5.093 4.340 0.052 0.000 0.282 446 L C 0.733 177.642 176.870 0.065 0.000 1.092 446 L CA 0.741 55.601 54.840 0.034 0.000 0.831 446 L CB 0.929 43.002 42.059 0.023 0.000 1.159 446 L HN 0.644 nan 8.230 nan 0.000 0.442 447 T N 0.856 115.461 114.554 0.085 0.000 2.804 447 T HA 0.177 4.559 4.350 0.052 0.000 0.290 447 T C 0.644 175.459 174.700 0.191 0.000 1.099 447 T CA -0.567 61.619 62.100 0.143 0.000 1.011 447 T CB 0.308 69.258 68.868 0.136 0.000 1.291 447 T HN 0.714 nan 8.240 nan 0.000 0.523 448 W N 1.211 122.569 121.300 0.098 0.000 2.331 448 W HA -0.147 4.536 4.660 0.039 0.000 0.291 448 W C 0.838 177.438 176.519 0.135 0.000 1.214 448 W CA 1.586 59.010 57.345 0.131 0.000 1.228 448 W CB -0.381 29.142 29.460 0.105 0.000 1.135 448 W HN 0.635 nan 8.180 nan 0.000 0.537 449 N N 0.208 119.002 118.700 0.157 0.000 2.521 449 N HA -0.088 4.683 4.740 0.052 0.000 0.188 449 N C 0.949 176.463 175.510 0.008 0.000 1.146 449 N CA 1.387 54.480 53.050 0.071 0.000 0.893 449 N CB -0.045 38.517 38.487 0.125 0.000 0.975 449 N HN 0.115 nan 8.380 nan 0.000 0.451 450 S N -0.976 114.722 115.700 -0.004 0.000 2.843 450 S HA 0.303 4.804 4.470 0.052 0.000 0.249 450 S C 1.212 175.784 174.600 -0.046 0.000 1.047 450 S CA -0.462 57.724 58.200 -0.024 0.000 1.042 450 S CB -0.329 62.871 63.200 -0.000 0.000 0.936 450 S HN 0.062 nan 8.310 nan 0.000 0.531 451 L N 0.491 121.678 121.223 -0.060 0.000 2.291 451 L HA 0.165 4.537 4.340 0.052 0.000 0.214 451 L C 1.485 178.234 176.870 -0.202 0.000 1.120 451 L CA 0.479 55.325 54.840 0.011 0.000 0.799 451 L CB -0.152 41.984 42.059 0.128 0.000 0.925 451 L HN 0.253 nan 8.230 nan 0.000 0.446 452 K N 1.312 121.420 120.400 -0.488 0.000 2.511 452 K HA -0.126 4.225 4.320 0.052 0.000 0.280 452 K C 0.034 176.337 176.600 -0.496 0.000 1.008 452 K CA 0.742 56.454 56.287 -0.959 0.000 1.050 452 K CB 0.418 32.534 32.500 -0.640 0.000 0.889 452 K HN 0.130 nan 8.250 nan 0.000 0.484 453 D N 1.035 121.139 120.400 -0.494 0.000 3.028 453 D HA -0.169 4.502 4.640 0.052 0.000 0.207 453 D C -0.066 176.207 176.300 -0.043 0.000 1.100 453 D CA 1.221 55.103 54.000 -0.197 0.000 0.995 453 D CB -0.228 40.477 40.800 -0.159 0.000 1.108 453 D HN 0.480 nan 8.370 nan 0.000 0.421 454 K N 0.392 120.816 120.400 0.040 0.000 2.399 454 K HA 0.444 4.795 4.320 0.052 0.000 0.247 454 K C 0.820 177.527 176.600 0.177 0.000 1.036 454 K CA -0.321 56.028 56.287 0.103 0.000 0.977 454 K CB 0.765 33.327 32.500 0.104 0.000 1.272 454 K HN -0.024 nan 8.250 nan 0.000 0.501 455 K N 1.040 121.473 120.400 0.055 0.000 2.185 455 K HA 0.260 4.611 4.320 0.052 0.000 0.269 455 K C -0.288 176.206 176.600 -0.176 0.000 0.987 455 K CA -0.379 55.900 56.287 -0.012 0.000 0.865 455 K CB 1.411 33.891 32.500 -0.035 0.000 1.090 455 K HN 0.672 nan 8.250 nan 0.000 0.450 456 S N 0.589 116.123 115.700 -0.278 0.000 2.566 456 S HA 0.557 5.058 4.470 0.052 0.000 0.298 456 S C -0.537 173.898 174.600 -0.275 0.000 1.083 456 S CA -0.870 57.035 58.200 -0.491 0.000 0.978 456 S CB 1.111 63.668 63.200 -1.072 0.000 1.073 456 S HN 0.598 nan 8.310 nan 0.000 0.491 457 c N 3.333 121.696 118.600 -0.396 0.000 2.340 457 c HA 0.665 5.266 4.570 0.052 0.000 0.323 457 c C -0.283 173.658 174.090 -0.248 0.000 1.260 457 c CA -0.602 55.593 56.329 -0.222 0.000 1.464 457 c CB -0.444 41.922 42.510 -0.241 0.000 2.156 457 c HN 0.901 nan 8.230 nan 0.000 0.476 458 H N 1.109 120.276 119.070 0.162 0.000 2.622 458 H HA 0.279 4.868 4.556 0.056 0.000 0.363 458 H C 0.934 176.339 175.328 0.129 0.000 1.151 458 H CA -0.082 56.115 56.048 0.248 0.000 1.184 458 H CB 1.984 31.959 29.762 0.356 0.000 1.643 458 H HN 0.700 nan 8.280 nan 0.000 0.531 459 T N 0.040 114.703 114.554 0.183 0.000 2.708 459 T HA 0.150 4.532 4.350 0.052 0.000 0.266 459 T C 0.834 175.472 174.700 -0.103 0.000 1.037 459 T CA 0.800 62.860 62.100 -0.067 0.000 1.146 459 T CB 0.167 68.901 68.868 -0.224 0.000 0.865 459 T HN 0.742 nan 8.240 nan 0.000 0.435 460 A N -0.464 122.373 122.820 0.029 0.000 2.571 460 A HA 0.544 4.896 4.320 0.052 0.000 0.296 460 A C -0.730 176.790 177.584 -0.106 0.000 1.005 460 A CA -0.823 51.233 52.037 0.032 0.000 0.682 460 A CB 0.619 19.703 19.000 0.140 0.000 1.292 460 A HN 0.285 nan 8.150 nan 0.000 0.420 461 V N 2.176 121.884 119.914 -0.344 0.000 2.872 461 V HA 0.295 4.446 4.120 0.052 0.000 0.307 461 V C 0.943 176.708 176.094 -0.548 0.000 1.072 461 V CA 1.940 63.695 62.300 -0.908 0.000 1.148 461 V CB 0.689 31.936 31.823 -0.961 0.000 0.954 461 V HN 1.121 nan 8.190 nan 0.000 0.490 462 D N 0.940 120.987 120.400 -0.588 0.000 2.911 462 D HA -0.148 4.523 4.640 0.052 0.000 0.199 462 D C 0.576 176.718 176.300 -0.264 0.000 1.041 462 D CA 1.230 55.081 54.000 -0.248 0.000 1.013 462 D CB -0.525 40.148 40.800 -0.210 0.000 1.093 462 D HN 0.684 nan 8.370 nan 0.000 0.431 463 R N 0.083 120.459 120.500 -0.207 0.000 2.528 463 R HA 0.485 4.857 4.340 0.052 0.000 0.271 463 R C 1.584 177.937 176.300 0.088 0.000 1.056 463 R CA 0.026 56.018 56.100 -0.179 0.000 1.117 463 R CB 0.636 30.819 30.300 -0.195 0.000 1.085 463 R HN -0.070 nan 8.270 nan 0.000 0.530 464 T N 1.168 115.811 114.554 0.148 0.000 2.545 464 T HA -0.220 4.161 4.350 0.052 0.000 0.261 464 T C 1.792 176.609 174.700 0.194 0.000 1.097 464 T CA 1.882 64.109 62.100 0.210 0.000 1.189 464 T CB -0.276 68.676 68.868 0.141 0.000 0.863 464 T HN 0.740 nan 8.240 nan 0.000 0.405 465 A N 1.002 123.994 122.820 0.287 0.000 1.968 465 A HA 0.229 4.581 4.320 0.052 0.000 0.217 465 A C 2.516 180.281 177.584 0.301 0.000 1.169 465 A CA 1.640 53.864 52.037 0.311 0.000 0.638 465 A CB -1.085 18.209 19.000 0.490 0.000 0.812 465 A HN 0.544 nan 8.150 nan 0.000 0.446 466 G N -2.998 105.975 108.800 0.288 0.000 2.623 466 G HA2 0.026 4.017 3.960 0.052 0.000 0.214 466 G HA3 0.026 4.017 3.960 0.052 0.000 0.214 466 G C 1.154 176.318 174.900 0.441 0.000 1.138 466 G CA 0.865 46.173 45.100 0.346 0.000 0.794 466 G HN 0.620 nan 8.290 nan 0.000 0.535 467 W N -0.380 120.951 121.300 0.051 0.000 5.276 467 W HA 0.048 4.741 4.660 0.056 0.000 0.176 467 W C 1.326 177.780 176.519 -0.108 0.000 1.298 467 W CA 0.189 57.503 57.345 -0.051 0.000 2.054 467 W CB -0.336 29.055 29.460 -0.114 0.000 0.717 467 W HN 0.042 nan 8.180 nan 0.000 1.057 468 N N 1.794 120.557 118.700 0.105 0.000 2.061 468 N HA -0.201 4.570 4.740 0.052 0.000 0.193 468 N C 1.541 177.008 175.510 -0.070 0.000 1.030 468 N CA 2.332 55.378 53.050 -0.006 0.000 0.856 468 N CB -0.745 37.817 38.487 0.125 0.000 1.023 468 N HN 0.116 nan 8.380 nan 0.000 0.424 469 I N 1.111 121.682 120.570 0.002 0.000 2.133 469 I HA -0.113 4.088 4.170 0.052 0.000 0.238 469 I C -0.558 175.497 176.117 -0.102 0.000 1.074 469 I CA 1.115 62.406 61.300 -0.016 0.000 1.342 469 I CB -2.312 35.699 38.000 0.018 0.000 1.053 469 I HN -0.002 nan 8.210 nan 0.000 0.404 470 P HA -0.148 nan 4.420 nan 0.000 0.213 470 P C 2.132 179.238 177.300 -0.323 0.000 1.170 470 P CA 1.567 64.488 63.100 -0.299 0.000 0.902 470 P CB -0.113 31.097 31.700 -0.816 0.000 0.789 471 M N -1.677 117.594 119.600 -0.549 0.000 2.229 471 M HA -0.013 4.498 4.480 0.052 0.000 0.264 471 M C 2.218 178.273 176.300 -0.409 0.000 1.063 471 M CA 1.817 56.729 55.300 -0.647 0.000 1.114 471 M CB -1.972 29.858 32.600 -1.283 0.000 1.387 471 M HN -0.003 nan 8.290 nan 0.000 0.420 472 G N 0.440 109.055 108.800 -0.308 0.000 2.402 472 G HA2 -0.133 3.858 3.960 0.052 0.000 0.216 472 G HA3 -0.133 3.858 3.960 0.052 0.000 0.216 472 G C 1.683 176.513 174.900 -0.116 0.000 1.162 472 G CA 0.321 45.313 45.100 -0.178 0.000 0.777 472 G HN 0.368 nan 8.290 nan 0.000 0.539 473 L N 0.006 121.181 121.223 -0.080 0.000 2.046 473 L HA -0.009 4.362 4.340 0.052 0.000 0.208 473 L C 2.836 179.709 176.870 0.006 0.000 1.077 473 L CA 0.759 55.601 54.840 0.005 0.000 0.747 473 L CB -0.307 41.807 42.059 0.091 0.000 0.896 473 L HN 0.198 nan 8.230 nan 0.000 0.432 474 I N -1.284 119.222 120.570 -0.106 0.000 2.353 474 I HA -0.225 3.976 4.170 0.052 0.000 0.248 474 I C 2.421 178.366 176.117 -0.287 0.000 1.119 474 I CA 0.683 61.789 61.300 -0.322 0.000 1.417 474 I CB -0.113 37.469 38.000 -0.697 0.000 1.078 474 I HN -0.004 nan 8.210 nan 0.000 0.421 475 V N 1.172 120.970 119.914 -0.194 0.000 2.261 475 V HA -0.283 3.869 4.120 0.052 0.000 0.246 475 V C 2.184 178.236 176.094 -0.071 0.000 1.047 475 V CA 1.982 64.220 62.300 -0.104 0.000 1.015 475 V CB -0.721 31.078 31.823 -0.039 0.000 0.642 475 V HN 0.430 nan 8.190 nan 0.000 0.446 476 N N 0.344 119.010 118.700 -0.057 0.000 2.000 476 N HA -0.230 4.542 4.740 0.052 0.000 0.198 476 N C 1.850 177.346 175.510 -0.024 0.000 1.057 476 N CA 1.825 54.857 53.050 -0.031 0.000 0.858 476 N CB -0.654 37.820 38.487 -0.023 0.000 1.057 476 N HN 0.554 nan 8.380 nan 0.000 0.423 477 Q N -0.718 119.074 119.800 -0.014 0.000 2.268 477 Q HA -0.112 4.260 4.340 0.052 0.000 0.210 477 Q C 1.319 177.311 176.000 -0.014 0.000 0.988 477 Q CA 1.392 57.200 55.803 0.009 0.000 0.883 477 Q CB -0.208 28.567 28.738 0.062 0.000 0.911 477 Q HN 0.343 nan 8.270 nan 0.000 0.430 478 T N -1.610 112.911 114.554 -0.055 0.000 3.037 478 T HA 0.164 4.545 4.350 0.052 0.000 0.252 478 T C 0.914 175.603 174.700 -0.019 0.000 1.073 478 T CA 0.682 62.757 62.100 -0.042 0.000 1.091 478 T CB 0.217 69.027 68.868 -0.097 0.000 0.935 478 T HN 0.571 nan 8.240 nan 0.000 0.488 479 G N 1.735 110.523 108.800 -0.021 0.000 2.249 479 G HA2 -0.203 3.789 3.960 0.052 0.000 0.273 479 G HA3 -0.203 3.789 3.960 0.052 0.000 0.273 479 G C 0.118 175.012 174.900 -0.010 0.000 1.036 479 G CA 0.646 45.740 45.100 -0.010 0.000 0.824 479 G HN 0.795 nan 8.290 nan 0.000 0.504 480 S N -2.219 113.471 115.700 -0.015 0.000 2.536 480 S HA 0.486 4.987 4.470 0.052 0.000 0.271 480 S C 0.692 175.286 174.600 -0.011 0.000 1.134 480 S CA 0.103 58.294 58.200 -0.014 0.000 0.897 480 S CB 1.215 64.408 63.200 -0.012 0.000 1.094 480 S HN 0.667 nan 8.310 nan 0.000 0.473 481 c N 3.614 122.201 118.600 -0.022 0.000 2.625 481 c HA 0.491 5.093 4.570 0.052 0.000 0.285 481 c C 1.703 175.679 174.090 -0.190 0.000 1.279 481 c CA 0.319 56.633 56.329 -0.026 0.000 1.698 481 c CB -1.743 40.755 42.510 -0.021 0.000 1.821 481 c HN 0.831 nan 8.230 nan 0.000 0.600 482 A N 0.704 123.438 122.820 -0.142 0.000 3.117 482 A HA 0.335 4.687 4.320 0.052 0.000 0.255 482 A C 1.056 178.559 177.584 -0.136 0.000 1.583 482 A CA -0.387 51.534 52.037 -0.193 0.000 1.234 482 A CB -1.053 17.897 19.000 -0.083 0.000 1.076 482 A HN 0.722 nan 8.150 nan 0.000 0.653 483 F N -0.113 119.840 119.950 0.004 0.000 2.494 483 F HA -0.111 4.448 4.527 0.053 0.000 0.298 483 F C 1.467 177.321 175.800 0.090 0.000 1.106 483 F CA 0.722 58.708 58.000 -0.024 0.000 1.452 483 F CB -0.223 38.704 39.000 -0.122 0.000 1.085 483 F HN 0.426 nan 8.300 nan 0.000 0.569 484 D N 0.586 121.003 120.400 0.028 0.000 2.355 484 D HA -0.101 4.571 4.640 0.052 0.000 0.218 484 D C 0.990 177.375 176.300 0.141 0.000 1.004 484 D CA 0.499 54.610 54.000 0.186 0.000 0.880 484 D CB -0.469 40.347 40.800 0.028 0.000 0.911 484 D HN 0.573 nan 8.370 nan 0.000 0.528 485 E N -1.377 118.877 120.200 0.092 0.000 2.583 485 E HA 0.127 4.509 4.350 0.052 0.000 0.213 485 E C 0.532 177.171 176.600 0.065 0.000 0.989 485 E CA -0.418 56.021 56.400 0.065 0.000 0.991 485 E CB 0.167 29.876 29.700 0.015 0.000 1.040 485 E HN 0.082 nan 8.360 nan 0.000 0.481 486 F N 0.505 120.408 119.950 -0.078 0.000 2.118 486 F HA 0.104 4.659 4.527 0.046 0.000 0.293 486 F C 0.430 176.046 175.800 -0.307 0.000 1.102 486 F CA 0.782 58.624 58.000 -0.264 0.000 1.247 486 F CB 0.289 39.012 39.000 -0.462 0.000 1.017 486 F HN -0.188 nan 8.300 nan 0.000 0.475 487 F N 0.289 120.307 119.950 0.113 0.000 2.377 487 F HA 0.218 4.772 4.527 0.046 0.000 0.328 487 F C 1.787 177.600 175.800 0.021 0.000 1.094 487 F CA -0.092 57.926 58.000 0.030 0.000 1.093 487 F CB 0.845 39.965 39.000 0.200 0.000 1.214 487 F HN -0.080 nan 8.300 nan 0.000 0.518 488 S N 0.356 116.165 115.700 0.182 0.000 2.371 488 S HA 0.043 4.544 4.470 0.052 0.000 0.224 488 S C 0.195 174.875 174.600 0.133 0.000 1.029 488 S CA 0.503 58.764 58.200 0.102 0.000 0.978 488 S CB -0.196 63.035 63.200 0.051 0.000 0.833 488 S HN 0.715 nan 8.310 nan 0.000 0.466 489 Q N -0.386 119.509 119.800 0.158 0.000 2.418 489 Q HA 0.735 5.106 4.340 0.052 0.000 0.282 489 Q C -1.618 174.473 176.000 0.152 0.000 1.044 489 Q CA -0.624 55.262 55.803 0.138 0.000 0.813 489 Q CB 2.552 31.340 28.738 0.084 0.000 1.428 489 Q HN 0.307 nan 8.270 nan 0.000 0.402 490 S N -0.013 115.785 115.700 0.163 0.000 2.656 490 S HA 0.553 5.054 4.470 0.052 0.000 0.273 490 S C -1.666 173.039 174.600 0.174 0.000 1.168 490 S CA -0.672 57.634 58.200 0.178 0.000 0.817 490 S CB 1.737 65.125 63.200 0.313 0.000 1.146 490 S HN 0.723 nan 8.310 nan 0.000 0.475 491 c N 2.086 120.806 118.600 0.201 0.000 2.356 491 c HA 0.842 5.444 4.570 0.052 0.000 0.324 491 c C -0.295 173.959 174.090 0.273 0.000 1.167 491 c CA -0.136 56.312 56.329 0.199 0.000 1.420 491 c CB -1.044 41.575 42.510 0.181 0.000 2.036 491 c HN 0.937 nan 8.230 nan 0.000 0.435 492 A N 7.685 130.630 122.820 0.209 0.000 2.763 492 A HA 0.654 5.005 4.320 0.052 0.000 0.325 492 A C -2.799 174.812 177.584 0.045 0.000 1.209 492 A CA -1.080 51.042 52.037 0.142 0.000 0.764 492 A CB 0.295 19.302 19.000 0.011 0.000 1.120 492 A HN 0.687 nan 8.150 nan 0.000 0.463 493 P HA 0.197 nan 4.420 nan 0.000 0.261 493 P C 1.237 178.554 177.300 0.028 0.000 1.165 493 P CA 2.457 65.630 63.100 0.122 0.000 0.759 493 P CB 0.675 32.559 31.700 0.306 0.000 0.772 494 G N 1.412 110.212 108.800 0.000 0.000 2.218 494 G HA2 -0.092 3.900 3.960 0.052 0.000 0.216 494 G HA3 -0.092 3.900 3.960 0.052 0.000 0.216 494 G C 0.404 175.255 174.900 -0.081 0.000 0.994 494 G CA 0.007 45.080 45.100 -0.044 0.000 0.637 494 G HN 0.830 nan 8.290 nan 0.000 0.505 495 A N -0.004 122.767 122.820 -0.083 0.000 2.240 495 A HA 0.614 4.965 4.320 0.052 0.000 0.292 495 A C 0.260 177.841 177.584 -0.004 0.000 1.121 495 A CA 0.494 52.497 52.037 -0.056 0.000 0.851 495 A CB 0.330 19.305 19.000 -0.042 0.000 1.167 495 A HN 0.505 nan 8.150 nan 0.000 0.503 496 D N -0.116 120.294 120.400 0.018 0.000 2.434 496 D HA 0.168 4.839 4.640 0.052 0.000 0.252 496 D C -1.694 174.625 176.300 0.031 0.000 1.185 496 D CA -1.431 52.584 54.000 0.024 0.000 0.886 496 D CB 0.815 41.634 40.800 0.031 0.000 1.148 496 D HN 0.048 nan 8.370 nan 0.000 0.483 497 P HA -0.145 nan 4.420 nan 0.000 0.218 497 P C 0.443 177.763 177.300 0.033 0.000 1.146 497 P CA 1.465 64.582 63.100 0.028 0.000 0.813 497 P CB 0.156 31.867 31.700 0.018 0.000 0.778 498 K N -0.801 119.617 120.400 0.031 0.000 2.426 498 K HA 0.110 4.461 4.320 0.052 0.000 0.193 498 K C 1.012 177.637 176.600 0.040 0.000 1.028 498 K CA 0.157 56.463 56.287 0.032 0.000 1.047 498 K CB -0.040 32.474 32.500 0.024 0.000 0.821 498 K HN 0.219 nan 8.250 nan 0.000 0.513 499 S N 1.039 116.769 115.700 0.050 0.000 2.669 499 S HA 0.149 4.651 4.470 0.052 0.000 0.270 499 S C 1.120 175.768 174.600 0.080 0.000 1.225 499 S CA -0.942 57.297 58.200 0.064 0.000 0.991 499 S CB 1.340 64.584 63.200 0.073 0.000 0.987 499 S HN 0.286 nan 8.310 nan 0.000 0.552 500 R N 0.296 120.852 120.500 0.093 0.000 2.285 500 R HA 0.073 4.444 4.340 0.052 0.000 0.213 500 R C 1.456 177.844 176.300 0.147 0.000 1.068 500 R CA 0.834 57.001 56.100 0.111 0.000 1.004 500 R CB -0.954 29.413 30.300 0.112 0.000 0.873 500 R HN 0.629 nan 8.270 nan 0.000 0.467 501 L N 0.013 121.333 121.223 0.161 0.000 2.465 501 L HA -0.038 4.333 4.340 0.052 0.000 0.224 501 L C 1.334 178.293 176.870 0.148 0.000 1.145 501 L CA 0.418 55.373 54.840 0.192 0.000 0.834 501 L CB 0.073 42.254 42.059 0.202 0.000 0.944 501 L HN 0.324 nan 8.230 nan 0.000 0.451 502 c N -1.513 117.156 118.600 0.115 0.000 3.336 502 c HA 0.326 4.927 4.570 0.052 0.000 0.291 502 c C 2.647 176.796 174.090 0.098 0.000 1.363 502 c CA -0.165 56.225 56.329 0.100 0.000 1.737 502 c CB -0.173 42.380 42.510 0.072 0.000 2.274 502 c HN 0.530 nan 8.230 nan 0.000 0.663 503 A N 0.872 123.751 122.820 0.097 0.000 1.948 503 A HA -0.157 4.195 4.320 0.052 0.000 0.220 503 A C 1.703 179.339 177.584 0.086 0.000 1.177 503 A CA 1.819 53.905 52.037 0.082 0.000 0.636 503 A CB -0.316 18.731 19.000 0.079 0.000 0.815 503 A HN 0.449 nan 8.150 nan 0.000 0.449 504 L N -0.674 120.609 121.223 0.101 0.000 2.509 504 L HA 0.120 4.492 4.340 0.052 0.000 0.222 504 L C 0.887 177.872 176.870 0.191 0.000 1.123 504 L CA -0.120 54.783 54.840 0.106 0.000 0.856 504 L CB -0.931 41.159 42.059 0.052 0.000 0.985 504 L HN 0.357 nan 8.230 nan 0.000 0.456 505 c N -0.461 118.251 118.600 0.187 0.000 2.689 505 c HA 0.385 4.987 4.570 0.052 0.000 0.409 505 c C 1.744 175.912 174.090 0.129 0.000 1.293 505 c CA 0.077 56.538 56.329 0.221 0.000 2.136 505 c CB 0.510 43.108 42.510 0.148 0.000 2.719 505 c HN 0.548 nan 8.230 nan 0.000 0.644 506 A N 1.377 124.206 122.820 0.014 0.000 2.419 506 A HA 0.581 4.933 4.320 0.052 0.000 0.233 506 A C 1.062 178.590 177.584 -0.093 0.000 1.217 506 A CA 0.923 52.915 52.037 -0.074 0.000 0.944 506 A CB -0.686 18.187 19.000 -0.212 0.000 1.025 506 A HN 2.091 nan 8.150 nan 0.000 0.524 507 G N 0.880 109.632 108.800 -0.081 0.000 2.645 507 G HA2 -0.106 3.885 3.960 0.052 0.000 0.239 507 G HA3 -0.106 3.885 3.960 0.052 0.000 0.239 507 G C -0.248 174.597 174.900 -0.091 0.000 1.331 507 G CA 0.196 45.257 45.100 -0.065 0.000 0.890 507 G HN 1.007 nan 8.290 nan 0.000 0.572 508 D N -1.095 119.267 120.400 -0.063 0.000 2.507 508 D HA 0.443 5.114 4.640 0.052 0.000 0.280 508 D C 1.164 177.433 176.300 -0.052 0.000 1.219 508 D CA 0.290 54.255 54.000 -0.058 0.000 1.085 508 D CB -0.082 40.694 40.800 -0.039 0.000 1.134 508 D HN 0.248 nan 8.370 nan 0.000 0.583 509 D N -0.950 119.429 120.400 -0.035 0.000 2.172 509 D HA -0.186 4.485 4.640 0.052 0.000 0.196 509 D C 1.493 177.780 176.300 -0.021 0.000 0.999 509 D CA 1.495 55.480 54.000 -0.024 0.000 0.856 509 D CB -0.043 40.751 40.800 -0.010 0.000 0.934 509 D HN 0.500 nan 8.370 nan 0.000 0.453 510 Q N -1.357 118.431 119.800 -0.020 0.000 2.282 510 Q HA 0.304 4.675 4.340 0.052 0.000 0.206 510 Q C 1.040 177.029 176.000 -0.017 0.000 0.878 510 Q CA 0.425 56.219 55.803 -0.015 0.000 0.944 510 Q CB 1.286 30.018 28.738 -0.011 0.000 1.100 510 Q HN 0.294 nan 8.270 nan 0.000 0.509 511 G N 1.003 109.788 108.800 -0.025 0.000 2.157 511 G HA2 -0.243 3.748 3.960 0.052 0.000 0.248 511 G HA3 -0.243 3.748 3.960 0.052 0.000 0.248 511 G C 0.095 174.983 174.900 -0.020 0.000 0.979 511 G CA -0.144 44.942 45.100 -0.023 0.000 0.650 511 G HN 0.222 nan 8.290 nan 0.000 0.529 512 L N -0.127 121.083 121.223 -0.021 0.000 2.416 512 L HA 0.521 4.893 4.340 0.052 0.000 0.262 512 L C 0.915 177.770 176.870 -0.024 0.000 1.093 512 L CA -0.192 54.636 54.840 -0.019 0.000 0.801 512 L CB 0.547 42.595 42.059 -0.018 0.000 1.191 512 L HN 0.073 nan 8.230 nan 0.000 0.459 513 D N 0.214 120.600 120.400 -0.022 0.000 2.870 513 D HA -0.177 4.494 4.640 0.052 0.000 0.228 513 D C 0.310 176.597 176.300 -0.022 0.000 1.147 513 D CA 0.934 54.917 54.000 -0.027 0.000 0.757 513 D CB -0.622 40.155 40.800 -0.038 0.000 1.091 513 D HN 0.493 nan 8.370 nan 0.000 0.429 514 K N -0.075 120.318 120.400 -0.012 0.000 2.491 514 K HA 0.099 4.450 4.320 0.052 0.000 0.279 514 K C 0.935 177.542 176.600 0.012 0.000 1.026 514 K CA 0.659 56.947 56.287 0.000 0.000 1.070 514 K CB 0.270 32.776 32.500 0.009 0.000 0.887 514 K HN 0.462 nan 8.250 nan 0.000 0.481 515 c N 2.458 121.076 118.600 0.030 0.000 4.400 515 c HA -0.180 4.422 4.570 0.052 0.000 0.275 515 c C 0.594 174.699 174.090 0.025 0.000 1.391 515 c CA 0.425 56.782 56.329 0.047 0.000 1.816 515 c CB -2.650 39.887 42.510 0.045 0.000 1.404 515 c HN 0.686 nan 8.230 nan 0.000 0.754 516 V N -0.474 119.435 119.914 -0.008 0.000 2.715 516 V HA 0.450 4.602 4.120 0.052 0.000 0.299 516 V C -1.024 175.025 176.094 -0.075 0.000 1.054 516 V CA -0.582 61.691 62.300 -0.046 0.000 1.077 516 V CB 0.690 32.468 31.823 -0.076 0.000 0.972 516 V HN 0.386 nan 8.190 nan 0.000 0.484 517 P HA 0.234 nan 4.420 nan 0.000 0.218 517 P C -0.957 175.984 177.300 -0.599 0.000 1.793 517 P CA 0.141 63.168 63.100 -0.122 0.000 0.941 517 P CB -0.590 31.147 31.700 0.061 0.000 1.919 518 N N -1.737 116.415 118.700 -0.913 0.000 2.934 518 N HA 0.093 4.864 4.740 0.052 0.000 0.253 518 N C 0.548 175.581 175.510 -0.795 0.000 1.466 518 N CA -0.770 51.698 53.050 -0.970 0.000 0.858 518 N CB 0.036 38.288 38.487 -0.391 0.000 1.459 518 N HN -0.206 nan 8.380 nan 0.000 0.532 519 S N -0.988 114.493 115.700 -0.364 0.000 2.584 519 S HA -0.090 4.412 4.470 0.052 0.000 0.240 519 S C 0.888 175.479 174.600 -0.016 0.000 0.975 519 S CA 0.504 58.694 58.200 -0.016 0.000 0.949 519 S CB -0.526 62.736 63.200 0.103 0.000 0.761 519 S HN 0.576 nan 8.310 nan 0.000 0.536 520 K N 0.751 121.103 120.400 -0.080 0.000 2.155 520 K HA 0.028 4.379 4.320 0.052 0.000 0.203 520 K C 0.773 177.345 176.600 -0.047 0.000 1.052 520 K CA 0.831 57.087 56.287 -0.051 0.000 0.948 520 K CB -0.075 32.388 32.500 -0.062 0.000 0.728 520 K HN 0.469 nan 8.250 nan 0.000 0.448 521 E N 2.244 122.417 120.200 -0.046 0.000 2.299 521 E HA -0.053 4.328 4.350 0.052 0.000 0.272 521 E C 0.664 177.253 176.600 -0.017 0.000 1.043 521 E CA 0.253 56.641 56.400 -0.020 0.000 0.895 521 E CB 1.143 30.868 29.700 0.042 0.000 1.011 521 E HN -0.015 nan 8.360 nan 0.000 0.432 522 K N 3.665 123.967 120.400 -0.162 0.000 2.074 522 K HA -0.197 4.154 4.320 0.052 0.000 0.209 522 K C 0.157 176.609 176.600 -0.245 0.000 1.048 522 K CA 1.383 57.488 56.287 -0.303 0.000 0.926 522 K CB -0.093 32.042 32.500 -0.609 0.000 0.713 522 K HN 0.601 nan 8.250 nan 0.000 0.444 523 Y N -0.456 119.852 120.300 0.014 0.000 2.683 523 Y HA 0.139 4.723 4.550 0.056 0.000 0.297 523 Y C -0.337 175.607 175.900 0.073 0.000 1.147 523 Y CA -1.138 56.961 58.100 -0.002 0.000 1.274 523 Y CB -0.780 37.666 38.460 -0.024 0.000 1.143 523 Y HN 0.048 nan 8.280 nan 0.000 0.527 524 Y N 0.898 121.263 120.300 0.107 0.000 2.304 524 Y HA 0.535 5.119 4.550 0.056 0.000 0.327 524 Y C 0.976 176.932 175.900 0.094 0.000 1.209 524 Y CA 0.384 58.539 58.100 0.091 0.000 1.299 524 Y CB 0.489 38.983 38.460 0.058 0.000 1.249 524 Y HN 0.432 nan 8.280 nan 0.000 0.519 525 G N 3.579 111.803 108.800 -0.960 0.000 2.750 525 G HA2 -0.354 3.637 3.960 0.052 0.000 0.228 525 G HA3 -0.354 3.637 3.960 0.052 0.000 0.228 525 G C -0.121 174.645 174.900 -0.224 0.000 1.367 525 G CA 0.185 44.847 45.100 -0.729 0.000 0.871 525 G HN 0.772 nan 8.290 nan 0.000 0.560 526 Y N 0.325 120.588 120.300 -0.063 0.000 2.097 526 Y HA -0.127 4.454 4.550 0.052 0.000 0.282 526 Y C 3.473 179.422 175.900 0.082 0.000 1.152 526 Y CA 2.649 60.757 58.100 0.013 0.000 1.136 526 Y CB -1.115 37.336 38.460 -0.017 0.000 0.975 526 Y HN 0.595 nan 8.280 nan 0.000 0.498 527 T N -0.726 113.999 114.554 0.284 0.000 2.777 527 T HA -0.130 4.251 4.350 0.052 0.000 0.266 527 T C 2.272 177.104 174.700 0.219 0.000 1.040 527 T CA 1.375 63.662 62.100 0.312 0.000 1.141 527 T CB -0.975 68.088 68.868 0.326 0.000 0.868 527 T HN 0.567 nan 8.240 nan 0.000 0.444 528 G N 1.175 110.060 108.800 0.143 0.000 2.421 528 G HA2 -0.030 3.961 3.960 0.052 0.000 0.216 528 G HA3 -0.030 3.961 3.960 0.052 0.000 0.216 528 G C 1.848 176.804 174.900 0.094 0.000 1.171 528 G CA 0.843 46.013 45.100 0.116 0.000 0.775 528 G HN 0.573 nan 8.290 nan 0.000 0.543 529 A N 0.195 123.065 122.820 0.084 0.000 1.933 529 A HA 0.074 4.426 4.320 0.052 0.000 0.218 529 A C 2.169 179.754 177.584 0.002 0.000 1.175 529 A CA 1.517 53.572 52.037 0.030 0.000 0.628 529 A CB -0.523 18.521 19.000 0.073 0.000 0.814 529 A HN 0.370 nan 8.150 nan 0.000 0.444 530 F N 0.471 120.396 119.950 -0.042 0.000 2.234 530 F HA -0.065 4.488 4.527 0.043 0.000 0.299 530 F C 2.281 178.020 175.800 -0.102 0.000 1.087 530 F CA 1.581 59.553 58.000 -0.046 0.000 1.340 530 F CB -0.208 38.816 39.000 0.039 0.000 1.031 530 F HN 0.222 nan 8.300 nan 0.000 0.500 531 R N -0.594 119.715 120.500 -0.318 0.000 2.115 531 R HA -0.191 4.181 4.340 0.052 0.000 0.230 531 R C 2.574 178.562 176.300 -0.519 0.000 1.111 531 R CA 1.504 57.161 56.100 -0.739 0.000 0.976 531 R CB -1.115 28.496 30.300 -1.148 0.000 0.870 531 R HN 0.510 nan 8.270 nan 0.000 0.445 532 c N 0.511 118.768 118.600 -0.573 0.000 2.425 532 c HA -0.069 4.532 4.570 0.052 0.000 0.277 532 c C 2.475 176.253 174.090 -0.520 0.000 1.280 532 c CA 0.806 56.601 56.329 -0.891 0.000 1.744 532 c CB -1.002 41.010 42.510 -0.829 0.000 1.989 532 c HN 0.653 nan 8.230 nan 0.000 0.491 533 L N 1.863 122.840 121.223 -0.411 0.000 2.068 533 L HA 0.240 4.611 4.340 0.052 0.000 0.204 533 L C 2.687 179.409 176.870 -0.246 0.000 1.076 533 L CA 2.307 56.964 54.840 -0.306 0.000 0.753 533 L CB -0.962 40.927 42.059 -0.282 0.000 0.910 533 L HN 0.291 nan 8.230 nan 0.000 0.439 534 A N -0.508 122.114 122.820 -0.329 0.000 1.948 534 A HA -0.234 4.117 4.320 0.052 0.000 0.220 534 A C 2.019 179.579 177.584 -0.041 0.000 1.177 534 A CA 2.018 53.986 52.037 -0.115 0.000 0.636 534 A CB -0.666 18.325 19.000 -0.015 0.000 0.815 534 A HN 0.660 nan 8.150 nan 0.000 0.449 535 E N -0.345 119.796 120.200 -0.098 0.000 2.445 535 E HA 0.049 4.430 4.350 0.052 0.000 0.189 535 E C -0.598 175.955 176.600 -0.078 0.000 1.069 535 E CA 0.142 56.514 56.400 -0.047 0.000 0.871 535 E CB 0.041 29.726 29.700 -0.024 0.000 0.991 535 E HN 0.448 nan 8.360 nan 0.000 0.481 536 D N -0.122 120.209 120.400 -0.114 0.000 2.837 536 D HA -0.169 4.502 4.640 0.052 0.000 0.230 536 D C 0.905 177.136 176.300 -0.116 0.000 1.152 536 D CA 0.376 54.310 54.000 -0.109 0.000 0.736 536 D CB -1.283 39.473 40.800 -0.074 0.000 1.084 536 D HN 0.160 nan 8.370 nan 0.000 0.429 537 V N -0.687 119.123 119.914 -0.174 0.000 2.535 537 V HA 0.065 4.217 4.120 0.052 0.000 0.246 537 V C 1.731 177.727 176.094 -0.163 0.000 1.045 537 V CA 1.870 64.072 62.300 -0.165 0.000 1.058 537 V CB 0.357 32.021 31.823 -0.265 0.000 0.689 537 V HN 0.374 nan 8.190 nan 0.000 0.461 538 G N -1.452 107.220 108.800 -0.213 0.000 2.511 538 G HA2 0.394 4.385 3.960 0.052 0.000 0.318 538 G HA3 0.394 4.385 3.960 0.052 0.000 0.318 538 G C -0.271 174.530 174.900 -0.165 0.000 1.210 538 G CA -0.198 44.789 45.100 -0.189 0.000 0.969 538 G HN 0.082 nan 8.290 nan 0.000 0.484 539 D N -1.221 119.090 120.400 -0.148 0.000 2.301 539 D HA 0.047 4.718 4.640 0.052 0.000 0.206 539 D C 0.538 176.750 176.300 -0.147 0.000 0.979 539 D CA 0.816 54.746 54.000 -0.116 0.000 0.874 539 D CB 1.237 41.996 40.800 -0.069 0.000 0.968 539 D HN 0.138 nan 8.370 nan 0.000 0.510 540 V N -0.135 119.630 119.914 -0.249 0.000 2.971 540 V HA 0.690 4.842 4.120 0.052 0.000 0.309 540 V C -1.775 173.994 176.094 -0.542 0.000 1.130 540 V CA -0.757 61.324 62.300 -0.364 0.000 0.964 540 V CB 2.063 33.631 31.823 -0.425 0.000 1.029 540 V HN 0.050 nan 8.190 nan 0.000 0.427 541 A N 5.296 127.815 122.820 -0.502 0.000 2.355 541 A HA 0.887 5.238 4.320 0.052 0.000 0.317 541 A C -1.415 175.893 177.584 -0.460 0.000 1.094 541 A CA -0.387 51.401 52.037 -0.415 0.000 0.764 541 A CB 1.133 20.053 19.000 -0.133 0.000 1.230 541 A HN 0.747 nan 8.150 nan 0.000 0.448 542 F N 2.758 122.684 119.950 -0.041 0.000 2.308 542 F HA 0.490 5.046 4.527 0.049 0.000 0.370 542 F C 0.719 176.605 175.800 0.143 0.000 1.100 542 F CA -0.233 57.805 58.000 0.062 0.000 1.108 542 F CB 1.323 40.348 39.000 0.042 0.000 1.293 542 F HN 0.553 nan 8.300 nan 0.000 0.478 543 V N 0.062 120.159 119.914 0.305 0.000 3.703 543 V HA 0.686 4.838 4.120 0.052 0.000 0.306 543 V C -0.869 175.387 176.094 0.270 0.000 1.407 543 V CA -1.198 61.301 62.300 0.332 0.000 0.974 543 V CB 1.862 33.837 31.823 0.252 0.000 1.188 543 V HN 0.448 nan 8.190 nan 0.000 0.477 544 K N -0.407 120.059 120.400 0.110 0.000 2.340 544 K HA 0.503 4.855 4.320 0.052 0.000 0.244 544 K C 0.502 177.083 176.600 -0.032 0.000 0.973 544 K CA -0.090 56.225 56.287 0.047 0.000 0.828 544 K CB 1.990 34.425 32.500 -0.109 0.000 1.226 544 K HN 0.614 nan 8.250 nan 0.000 0.437 545 N N 1.176 119.888 118.700 0.020 0.000 2.060 545 N HA -0.273 4.499 4.740 0.052 0.000 0.195 545 N C 0.575 176.116 175.510 0.052 0.000 1.028 545 N CA 2.693 55.775 53.050 0.053 0.000 0.861 545 N CB -0.235 38.278 38.487 0.044 0.000 1.029 545 N HN 0.698 nan 8.380 nan 0.000 0.428 546 D N -1.323 119.027 120.400 -0.084 0.000 2.182 546 D HA -0.115 4.556 4.640 0.052 0.000 0.201 546 D C 1.734 177.963 176.300 -0.119 0.000 0.986 546 D CA 1.577 55.510 54.000 -0.112 0.000 0.847 546 D CB -0.750 39.912 40.800 -0.230 0.000 0.942 546 D HN 0.317 nan 8.370 nan 0.000 0.467 547 T N 0.263 114.675 114.554 -0.237 0.000 2.720 547 T HA -0.137 4.245 4.350 0.052 0.000 0.268 547 T C 2.201 176.601 174.700 -0.499 0.000 1.037 547 T CA 0.917 62.835 62.100 -0.302 0.000 1.144 547 T CB -0.465 68.244 68.868 -0.265 0.000 0.864 547 T HN 0.023 nan 8.240 nan 0.000 0.444 548 V N -0.082 119.504 119.914 -0.547 0.000 2.287 548 V HA -0.198 3.953 4.120 0.052 0.000 0.248 548 V C 2.171 177.922 176.094 -0.572 0.000 1.053 548 V CA 1.602 63.404 62.300 -0.831 0.000 1.027 548 V CB -0.801 30.695 31.823 -0.544 0.000 0.646 548 V HN 0.578 nan 8.190 nan 0.000 0.447 549 W N 0.362 121.472 121.300 -0.317 0.000 2.358 549 W HA -0.098 4.584 4.660 0.037 0.000 0.303 549 W C 2.504 178.912 176.519 -0.186 0.000 1.208 549 W CA 1.322 58.546 57.345 -0.201 0.000 1.274 549 W CB -0.486 28.882 29.460 -0.153 0.000 1.138 549 W HN 0.232 nan 8.180 nan 0.000 0.515 550 E N -0.423 119.782 120.200 0.008 0.000 2.409 550 E HA -0.105 4.276 4.350 0.052 0.000 0.198 550 E C 1.007 177.556 176.600 -0.085 0.000 1.024 550 E CA 0.672 57.050 56.400 -0.036 0.000 0.861 550 E CB -0.204 29.465 29.700 -0.052 0.000 0.788 550 E HN 0.272 nan 8.360 nan 0.000 0.521 551 N N 0.457 119.060 118.700 -0.161 0.000 2.235 551 N HA 0.032 4.803 4.740 0.052 0.000 0.231 551 N C -0.468 174.983 175.510 -0.098 0.000 1.177 551 N CA 0.291 53.260 53.050 -0.135 0.000 0.874 551 N CB 1.292 39.766 38.487 -0.022 0.000 1.097 551 N HN 0.077 nan 8.380 nan 0.000 0.518 552 T N -2.806 111.678 114.554 -0.117 0.000 2.901 552 T HA 0.368 4.749 4.350 0.052 0.000 0.293 552 T C 0.022 174.682 174.700 -0.067 0.000 1.084 552 T CA -0.557 61.504 62.100 -0.066 0.000 1.008 552 T CB 1.705 70.511 68.868 -0.102 0.000 1.170 552 T HN -0.062 nan 8.240 nan 0.000 0.509 553 N N 0.185 118.863 118.700 -0.038 0.000 2.727 553 N HA -0.134 4.638 4.740 0.052 0.000 0.249 553 N C 1.069 176.562 175.510 -0.027 0.000 1.048 553 N CA 1.979 55.010 53.050 -0.032 0.000 0.714 553 N CB -1.536 36.925 38.487 -0.043 0.000 0.959 553 N HN 1.755 nan 8.380 nan 0.000 0.544 554 G N -1.303 107.474 108.800 -0.038 0.000 2.162 554 G HA2 -0.363 3.629 3.960 0.052 0.000 0.260 554 G HA3 -0.363 3.629 3.960 0.052 0.000 0.260 554 G C 0.705 175.579 174.900 -0.044 0.000 0.976 554 G CA 0.483 45.558 45.100 -0.041 0.000 0.655 554 G HN 0.461 nan 8.290 nan 0.000 0.533 555 E N 0.064 120.236 120.200 -0.047 0.000 2.418 555 E HA 0.030 4.412 4.350 0.052 0.000 0.197 555 E C 2.260 178.824 176.600 -0.060 0.000 1.026 555 E CA 1.199 57.576 56.400 -0.039 0.000 0.862 555 E CB 0.220 29.907 29.700 -0.022 0.000 0.799 555 E HN 0.627 nan 8.360 nan 0.000 0.518 556 S N -0.544 115.095 115.700 -0.101 0.000 2.554 556 S HA -0.049 4.452 4.470 0.052 0.000 0.227 556 S C 1.361 175.882 174.600 -0.131 0.000 1.050 556 S CA 1.328 59.451 58.200 -0.128 0.000 0.927 556 S CB 0.045 63.113 63.200 -0.220 0.000 0.859 556 S HN 0.249 nan 8.310 nan 0.000 0.494 557 T N -0.491 113.987 114.554 -0.126 0.000 9.351 557 T HA -0.280 4.101 4.350 0.052 0.000 0.379 557 T C 0.380 175.004 174.700 -0.127 0.000 1.718 557 T CA 1.540 63.580 62.100 -0.100 0.000 2.622 557 T CB -2.670 66.164 68.868 -0.057 0.000 2.809 557 T HN 1.470 nan 8.240 nan 0.000 1.195 558 A N 2.320 125.011 122.820 -0.215 0.000 2.477 558 A HA 0.457 4.808 4.320 0.052 0.000 0.246 558 A C 1.534 178.955 177.584 -0.273 0.000 1.078 558 A CA 0.365 52.256 52.037 -0.244 0.000 0.770 558 A CB 0.206 18.969 19.000 -0.395 0.000 1.011 558 A HN 0.664 nan 8.150 nan 0.000 0.494 559 D N 2.815 123.167 120.400 -0.080 0.000 2.204 559 D HA -0.294 4.378 4.640 0.052 0.000 0.189 559 D C 1.521 177.838 176.300 0.029 0.000 1.006 559 D CA 2.153 56.160 54.000 0.011 0.000 0.855 559 D CB -0.609 40.259 40.800 0.114 0.000 0.946 559 D HN 0.938 nan 8.370 nan 0.000 0.448 560 W N 1.388 122.723 121.300 0.060 0.000 2.595 560 W HA 0.403 5.091 4.660 0.047 0.000 0.257 560 W C 1.600 178.165 176.519 0.076 0.000 1.267 560 W CA 0.625 58.009 57.345 0.065 0.000 1.300 560 W CB -0.440 29.067 29.460 0.079 0.000 1.120 560 W HN 0.065 nan 8.180 nan 0.000 0.618 561 A N 0.880 123.293 122.820 -0.677 0.000 2.288 561 A HA 0.092 4.443 4.320 0.052 0.000 0.216 561 A C 2.035 179.463 177.584 -0.260 0.000 1.199 561 A CA -0.022 51.654 52.037 -0.601 0.000 0.891 561 A CB -0.226 18.067 19.000 -1.178 0.000 0.923 561 A HN 0.116 nan 8.150 nan 0.000 0.500 562 K N 0.710 120.989 120.400 -0.200 0.000 2.077 562 K HA -0.167 4.184 4.320 0.052 0.000 0.213 562 K C 0.501 177.071 176.600 -0.050 0.000 1.051 562 K CA 1.597 57.821 56.287 -0.106 0.000 0.929 562 K CB -0.163 32.297 32.500 -0.067 0.000 0.715 562 K HN 0.385 nan 8.250 nan 0.000 0.451 563 N N 0.713 119.403 118.700 -0.018 0.000 2.268 563 N HA 0.089 4.860 4.740 0.052 0.000 0.204 563 N C -0.256 175.275 175.510 0.036 0.000 1.124 563 N CA 0.150 53.205 53.050 0.007 0.000 0.838 563 N CB 0.349 38.844 38.487 0.013 0.000 0.994 563 N HN 0.109 nan 8.380 nan 0.000 0.489 564 L N 1.021 122.283 121.223 0.064 0.000 2.331 564 L HA 0.245 4.616 4.340 0.052 0.000 0.278 564 L C 0.720 177.671 176.870 0.135 0.000 1.106 564 L CA -0.037 54.901 54.840 0.164 0.000 0.824 564 L CB 0.695 42.928 42.059 0.290 0.000 1.142 564 L HN -0.233 nan 8.230 nan 0.000 0.443 565 K N 3.482 123.970 120.400 0.147 0.000 2.270 565 K HA 0.335 4.686 4.320 0.052 0.000 0.255 565 K C 0.755 177.450 176.600 0.157 0.000 0.936 565 K CA -0.631 55.703 56.287 0.079 0.000 0.809 565 K CB 1.817 34.328 32.500 0.019 0.000 1.131 565 K HN 0.544 nan 8.250 nan 0.000 0.427 566 R N 1.422 121.945 120.500 0.039 0.000 2.193 566 R HA -0.061 4.311 4.340 0.052 0.000 0.229 566 R C 1.024 177.368 176.300 0.074 0.000 1.110 566 R CA 0.563 56.678 56.100 0.025 0.000 0.988 566 R CB 0.131 30.226 30.300 -0.342 0.000 0.871 566 R HN 0.512 nan 8.270 nan 0.000 0.458 567 E N 1.426 121.634 120.200 0.013 0.000 2.338 567 E HA -0.118 4.263 4.350 0.052 0.000 0.197 567 E C 0.506 177.088 176.600 -0.030 0.000 1.007 567 E CA 0.807 57.205 56.400 -0.005 0.000 0.849 567 E CB -0.001 29.687 29.700 -0.020 0.000 0.774 567 E HN 0.279 nan 8.360 nan 0.000 0.506 568 D N -0.784 119.570 120.400 -0.077 0.000 2.349 568 D HA 0.019 4.690 4.640 0.052 0.000 0.224 568 D C -0.225 175.762 176.300 -0.522 0.000 1.029 568 D CA 0.285 54.106 54.000 -0.299 0.000 0.879 568 D CB -0.066 40.487 40.800 -0.411 0.000 0.906 568 D HN 0.047 nan 8.370 nan 0.000 0.528 569 F N 0.091 120.037 119.950 -0.007 0.000 2.579 569 F HA 0.517 5.065 4.527 0.035 0.000 0.324 569 F C 0.720 176.525 175.800 0.008 0.000 1.058 569 F CA -0.957 57.052 58.000 0.015 0.000 0.944 569 F CB 1.663 40.701 39.000 0.062 0.000 1.245 569 F HN -0.515 nan 8.300 nan 0.000 0.477 570 R N 1.538 122.175 120.500 0.229 0.000 2.698 570 R HA 0.588 4.959 4.340 0.052 0.000 0.275 570 R C -1.560 174.828 176.300 0.147 0.000 1.001 570 R CA -0.927 55.258 56.100 0.141 0.000 0.896 570 R CB 2.354 32.707 30.300 0.088 0.000 1.218 570 R HN 0.609 nan 8.270 nan 0.000 0.462 571 L N 2.790 124.086 121.223 0.122 0.000 2.325 571 L HA 0.526 4.898 4.340 0.052 0.000 0.279 571 L C 0.077 177.019 176.870 0.120 0.000 1.054 571 L CA -0.813 54.100 54.840 0.122 0.000 0.804 571 L CB 0.973 43.099 42.059 0.113 0.000 1.200 571 L HN 0.268 nan 8.230 nan 0.000 0.436 572 L N 2.490 123.804 121.223 0.151 0.000 2.257 572 L HA 0.354 4.726 4.340 0.052 0.000 0.290 572 L C -0.478 176.471 176.870 0.132 0.000 1.044 572 L CA -0.478 54.477 54.840 0.192 0.000 0.810 572 L CB 1.119 43.374 42.059 0.326 0.000 1.193 572 L HN 0.689 nan 8.230 nan 0.000 0.425 573 c N 3.229 121.870 118.600 0.070 0.000 2.398 573 c HA 0.253 4.855 4.570 0.052 0.000 0.364 573 c C 1.994 176.011 174.090 -0.121 0.000 1.219 573 c CA -0.836 55.466 56.329 -0.045 0.000 2.312 573 c CB 1.089 43.573 42.510 -0.043 0.000 2.428 573 c HN 0.821 nan 8.230 nan 0.000 0.564 574 L N 1.554 122.598 121.223 -0.299 0.000 2.265 574 L HA -0.120 4.251 4.340 0.052 0.000 0.215 574 L C 1.811 178.553 176.870 -0.213 0.000 1.117 574 L CA 1.354 55.914 54.840 -0.467 0.000 0.782 574 L CB -0.386 41.392 42.059 -0.470 0.000 0.914 574 L HN 0.827 nan 8.230 nan 0.000 0.441 575 D N -0.613 119.725 120.400 -0.103 0.000 2.352 575 D HA 0.052 4.724 4.640 0.052 0.000 0.236 575 D C 1.341 177.661 176.300 0.034 0.000 1.148 575 D CA 0.574 54.555 54.000 -0.031 0.000 0.844 575 D CB 0.019 40.798 40.800 -0.035 0.000 0.933 575 D HN 0.216 nan 8.370 nan 0.000 0.507 576 G N -0.886 107.967 108.800 0.088 0.000 2.159 576 G HA2 -0.275 3.717 3.960 0.052 0.000 0.256 576 G HA3 -0.275 3.717 3.960 0.052 0.000 0.256 576 G C 0.403 175.369 174.900 0.110 0.000 0.977 576 G CA 0.561 45.748 45.100 0.144 0.000 0.652 576 G HN 0.670 nan 8.290 nan 0.000 0.531 577 T N -0.635 113.965 114.554 0.077 0.000 2.923 577 T HA 0.735 5.116 4.350 0.052 0.000 0.281 577 T C 0.278 175.022 174.700 0.074 0.000 0.995 577 T CA -0.473 61.664 62.100 0.062 0.000 0.985 577 T CB 0.771 69.659 68.868 0.033 0.000 1.114 577 T HN 0.377 nan 8.240 nan 0.000 0.548 578 R N 1.383 121.920 120.500 0.062 0.000 2.599 578 R HA 0.657 5.029 4.340 0.052 0.000 0.295 578 R C -0.873 175.459 176.300 0.054 0.000 0.963 578 R CA -0.783 55.357 56.100 0.066 0.000 0.883 578 R CB 1.806 32.143 30.300 0.062 0.000 1.171 578 R HN 0.503 nan 8.270 nan 0.000 0.450 579 K N 1.969 122.406 120.400 0.061 0.000 2.512 579 K HA 0.442 4.793 4.320 0.052 0.000 0.263 579 K C -2.779 173.863 176.600 0.069 0.000 0.966 579 K CA -2.125 54.196 56.287 0.056 0.000 0.851 579 K CB 2.471 35.001 32.500 0.050 0.000 1.395 579 K HN 0.252 nan 8.250 nan 0.000 0.440 580 P HA -0.063 nan 4.420 nan 0.000 0.272 580 P C 0.753 178.108 177.300 0.093 0.000 1.223 580 P CA -0.400 62.741 63.100 0.069 0.000 0.784 580 P CB 0.529 32.264 31.700 0.060 0.000 0.923 581 V N -0.333 119.631 119.914 0.083 0.000 3.383 581 V HA -0.142 4.010 4.120 0.052 0.000 0.272 581 V C 1.320 177.573 176.094 0.265 0.000 1.181 581 V CA 2.110 64.479 62.300 0.114 0.000 1.171 581 V CB -2.100 29.701 31.823 -0.037 0.000 0.800 581 V HN 0.639 nan 8.190 nan 0.000 0.515 582 T N -2.692 112.005 114.554 0.238 0.000 3.088 582 T HA 0.106 4.487 4.350 0.052 0.000 0.259 582 T C 1.126 175.940 174.700 0.190 0.000 1.122 582 T CA 0.896 63.186 62.100 0.316 0.000 1.095 582 T CB -0.158 68.849 68.868 0.231 0.000 0.930 582 T HN 0.494 nan 8.240 nan 0.000 0.508 583 E N 0.576 120.863 120.200 0.145 0.000 2.411 583 E HA 0.614 4.995 4.350 0.052 0.000 0.204 583 E C 1.634 178.298 176.600 0.108 0.000 1.059 583 E CA -0.039 56.421 56.400 0.100 0.000 1.112 583 E CB -0.240 29.503 29.700 0.071 0.000 1.168 583 E HN 0.526 nan 8.360 nan 0.000 0.445 584 A N 0.230 123.134 122.820 0.140 0.000 1.940 584 A HA -0.265 4.087 4.320 0.052 0.000 0.219 584 A C 2.050 179.769 177.584 0.225 0.000 1.176 584 A CA 1.469 53.602 52.037 0.161 0.000 0.631 584 A CB -0.204 18.884 19.000 0.145 0.000 0.814 584 A HN 0.257 nan 8.150 nan 0.000 0.446 585 Q N 0.352 120.245 119.800 0.154 0.000 2.437 585 Q HA -0.063 4.308 4.340 0.052 0.000 0.210 585 Q C 1.715 177.836 176.000 0.202 0.000 0.972 585 Q CA 1.621 57.540 55.803 0.195 0.000 0.903 585 Q CB -0.278 28.501 28.738 0.068 0.000 0.967 585 Q HN 0.724 nan 8.270 nan 0.000 0.486 586 S N -2.888 112.860 115.700 0.080 0.000 2.629 586 S HA 0.184 4.686 4.470 0.052 0.000 0.236 586 S C 0.167 174.694 174.600 -0.122 0.000 1.010 586 S CA -0.161 58.017 58.200 -0.037 0.000 0.981 586 S CB 0.210 63.403 63.200 -0.012 0.000 0.919 586 S HN 0.284 nan 8.310 nan 0.000 0.514 587 c N 4.039 122.578 118.600 -0.102 0.000 3.319 587 c HA 0.499 5.101 4.570 0.052 0.000 0.200 587 c C -0.510 173.550 174.090 -0.049 0.000 1.332 587 c CA -0.465 55.799 56.329 -0.107 0.000 1.170 587 c CB -1.140 41.365 42.510 -0.008 0.000 1.855 587 c HN 0.749 nan 8.230 nan 0.000 0.593 588 H N 0.559 119.613 119.070 -0.027 0.000 2.834 588 H HA 0.482 5.075 4.556 0.061 0.000 0.369 588 H C 0.160 175.446 175.328 -0.070 0.000 1.174 588 H CA -0.900 55.134 56.048 -0.023 0.000 1.165 588 H CB 0.971 30.723 29.762 -0.018 0.000 1.820 588 H HN 0.287 nan 8.280 nan 0.000 0.558 589 L N 0.003 121.287 121.223 0.102 0.000 2.270 589 L HA 0.337 4.709 4.340 0.052 0.000 0.210 589 L C 0.879 177.769 176.870 0.033 0.000 1.104 589 L CA 1.012 55.840 54.840 -0.021 0.000 0.804 589 L CB -0.029 42.030 42.059 0.000 0.000 0.937 589 L HN 0.812 nan 8.230 nan 0.000 0.450 590 A N -0.727 122.169 122.820 0.127 0.000 2.489 590 A HA 0.443 4.795 4.320 0.052 0.000 0.293 590 A C -1.537 175.986 177.584 -0.102 0.000 1.004 590 A CA -0.372 51.693 52.037 0.046 0.000 0.626 590 A CB 0.891 19.861 19.000 -0.049 0.000 1.345 590 A HN -0.196 nan 8.150 nan 0.000 0.447 591 V N 0.335 120.129 119.914 -0.200 0.000 2.427 591 V HA 0.857 5.008 4.120 0.052 0.000 0.286 591 V C 0.265 176.117 176.094 -0.404 0.000 1.034 591 V CA 0.329 62.435 62.300 -0.324 0.000 0.893 591 V CB 0.853 32.502 31.823 -0.290 0.000 0.982 591 V HN 2.309 nan 8.190 nan 0.000 0.452 592 A N 7.022 129.473 122.820 -0.614 0.000 2.325 592 A HA 0.954 5.306 4.320 0.052 0.000 0.333 592 A C -2.802 174.356 177.584 -0.711 0.000 1.155 592 A CA -2.109 49.437 52.037 -0.819 0.000 0.814 592 A CB 1.230 19.530 19.000 -1.167 0.000 1.206 592 A HN 0.790 nan 8.150 nan 0.000 0.482 593 P HA 0.104 nan 4.420 nan 0.000 0.271 593 P C -0.451 176.873 177.300 0.040 0.000 1.216 593 P CA -0.278 62.670 63.100 -0.252 0.000 0.771 593 P CB 0.423 31.995 31.700 -0.213 0.000 0.864 594 N N 1.511 120.329 118.700 0.196 0.000 2.344 594 N HA -0.018 4.753 4.740 0.052 0.000 0.236 594 N C 0.411 176.296 175.510 0.624 0.000 1.279 594 N CA 0.325 53.655 53.050 0.467 0.000 0.882 594 N CB -0.087 38.599 38.487 0.331 0.000 1.110 594 N HN 0.511 nan 8.380 nan 0.000 0.436 595 H N -0.388 118.933 119.070 0.417 0.000 2.852 595 H HA 0.352 4.940 4.556 0.052 0.000 0.362 595 H C -0.110 175.402 175.328 0.308 0.000 1.122 595 H CA -0.326 55.935 56.048 0.355 0.000 1.419 595 H CB 0.676 30.614 29.762 0.293 0.000 1.401 595 H HN 0.560 nan 8.280 nan 0.000 0.609 596 A N 2.250 125.274 122.820 0.341 0.000 2.587 596 A HA 0.424 4.776 4.320 0.052 0.000 0.293 596 A C -0.921 176.764 177.584 0.169 0.000 1.087 596 A CA -0.701 51.454 52.037 0.198 0.000 0.692 596 A CB 1.208 20.168 19.000 -0.067 0.000 1.291 596 A HN 0.432 nan 8.150 nan 0.000 0.407 597 V N 1.407 121.435 119.914 0.190 0.000 2.530 597 V HA 0.483 4.634 4.120 0.052 0.000 0.282 597 V C 0.397 176.523 176.094 0.054 0.000 1.048 597 V CA 0.083 62.495 62.300 0.187 0.000 0.997 597 V CB 0.882 32.916 31.823 0.351 0.000 0.987 597 V HN 1.194 nan 8.190 nan 0.000 0.477 598 V N 2.263 122.167 119.914 -0.017 0.000 3.001 598 V HA 1.083 5.234 4.120 0.052 0.000 0.314 598 V C -0.338 175.713 176.094 -0.072 0.000 1.099 598 V CA -0.233 62.042 62.300 -0.041 0.000 0.989 598 V CB 2.088 33.881 31.823 -0.049 0.000 1.040 598 V HN 1.082 nan 8.190 nan 0.000 0.434 599 S N 1.727 117.399 115.700 -0.046 0.000 2.611 599 S HA 0.606 5.107 4.470 0.052 0.000 0.268 599 S C -0.773 173.811 174.600 -0.027 0.000 1.156 599 S CA -1.137 57.035 58.200 -0.046 0.000 0.817 599 S CB 1.571 64.765 63.200 -0.009 0.000 1.122 599 S HN 1.048 nan 8.310 nan 0.000 0.466 600 R N 1.035 121.520 120.500 -0.024 0.000 2.590 600 R HA 0.262 4.633 4.340 0.052 0.000 0.274 600 R C 1.805 178.109 176.300 0.006 0.000 1.061 600 R CA 0.630 56.721 56.100 -0.016 0.000 1.081 600 R CB 0.522 30.812 30.300 -0.017 0.000 0.984 600 R HN 0.894 nan 8.270 nan 0.000 0.448 601 S N 1.820 117.526 115.700 0.010 0.000 2.387 601 S HA -0.206 4.296 4.470 0.052 0.000 0.230 601 S C 1.212 175.829 174.600 0.029 0.000 1.035 601 S CA 1.584 59.798 58.200 0.024 0.000 1.014 601 S CB -0.229 62.986 63.200 0.026 0.000 0.836 601 S HN 0.826 nan 8.310 nan 0.000 0.466 602 D N 0.858 121.270 120.400 0.021 0.000 2.378 602 D HA -0.104 4.567 4.640 0.052 0.000 0.222 602 D C 1.546 177.867 176.300 0.035 0.000 0.980 602 D CA 0.464 54.477 54.000 0.023 0.000 0.907 602 D CB -0.216 40.590 40.800 0.011 0.000 0.899 602 D HN 0.347 nan 8.370 nan 0.000 0.527 603 R N -0.289 120.239 120.500 0.046 0.000 2.446 603 R HA 0.358 4.730 4.340 0.052 0.000 0.254 603 R C 1.916 178.282 176.300 0.111 0.000 0.918 603 R CA 0.519 56.667 56.100 0.081 0.000 1.069 603 R CB 0.157 30.499 30.300 0.070 0.000 1.194 603 R HN 0.175 nan 8.270 nan 0.000 0.534 604 A N 1.657 124.525 122.820 0.080 0.000 1.873 604 A HA -0.186 4.166 4.320 0.052 0.000 0.218 604 A C 2.305 179.948 177.584 0.099 0.000 1.193 604 A CA 2.208 54.294 52.037 0.081 0.000 0.629 604 A CB -0.562 18.474 19.000 0.061 0.000 0.826 604 A HN 0.283 nan 8.150 nan 0.000 0.447 605 A N -1.611 121.269 122.820 0.101 0.000 1.908 605 A HA -0.246 4.105 4.320 0.052 0.000 0.218 605 A C 2.167 179.832 177.584 0.135 0.000 1.181 605 A CA 1.857 53.956 52.037 0.104 0.000 0.627 605 A CB -0.941 18.115 19.000 0.093 0.000 0.818 605 A HN 0.802 nan 8.150 nan 0.000 0.445 606 H N -0.600 118.509 119.070 0.064 0.000 2.395 606 H HA -0.029 4.558 4.556 0.053 0.000 0.299 606 H C 1.975 177.363 175.328 0.101 0.000 1.070 606 H CA 1.698 57.790 56.048 0.073 0.000 1.356 606 H CB 0.174 29.975 29.762 0.064 0.000 1.401 606 H HN 0.246 nan 8.280 nan 0.000 0.524 607 V N 1.251 121.212 119.914 0.077 0.000 2.358 607 V HA -0.198 3.953 4.120 0.052 0.000 0.246 607 V C 2.500 178.652 176.094 0.098 0.000 1.047 607 V CA 2.028 64.376 62.300 0.079 0.000 1.035 607 V CB -0.503 31.408 31.823 0.145 0.000 0.658 607 V HN 0.450 nan 8.190 nan 0.000 0.452 608 E N 0.009 120.268 120.200 0.098 0.000 2.058 608 E HA -0.330 4.052 4.350 0.052 0.000 0.194 608 E C 2.312 178.962 176.600 0.085 0.000 0.997 608 E CA 1.905 58.369 56.400 0.106 0.000 0.801 608 E CB -0.146 29.608 29.700 0.090 0.000 0.746 608 E HN 0.708 nan 8.360 nan 0.000 0.450 609 Q N 0.287 120.113 119.800 0.043 0.000 2.030 609 Q HA -0.182 4.190 4.340 0.052 0.000 0.204 609 Q C 2.225 178.251 176.000 0.043 0.000 0.986 609 Q CA 2.201 58.023 55.803 0.030 0.000 0.843 609 Q CB -0.046 28.695 28.738 0.004 0.000 0.904 609 Q HN 0.245 nan 8.270 nan 0.000 0.420 610 V N 0.895 120.801 119.914 -0.013 0.000 2.295 610 V HA -0.269 3.883 4.120 0.052 0.000 0.246 610 V C 2.435 178.631 176.094 0.171 0.000 1.049 610 V CA 1.417 63.749 62.300 0.054 0.000 1.024 610 V CB -0.621 31.180 31.823 -0.035 0.000 0.648 610 V HN 0.339 nan 8.190 nan 0.000 0.447 611 L N -0.645 120.695 121.223 0.195 0.000 2.042 611 L HA -0.182 4.189 4.340 0.052 0.000 0.210 611 L C 2.271 179.249 176.870 0.181 0.000 1.076 611 L CA 1.795 56.784 54.840 0.248 0.000 0.749 611 L CB -0.909 41.329 42.059 0.299 0.000 0.893 611 L HN 0.246 nan 8.230 nan 0.000 0.432 612 L N -1.730 119.584 121.223 0.151 0.000 2.079 612 L HA -0.273 4.098 4.340 0.052 0.000 0.210 612 L C 2.588 179.536 176.870 0.131 0.000 1.081 612 L CA 1.358 56.270 54.840 0.120 0.000 0.752 612 L CB -0.643 41.477 42.059 0.102 0.000 0.896 612 L HN 0.397 nan 8.230 nan 0.000 0.433 613 H N -0.527 118.573 119.070 0.051 0.000 2.395 613 H HA -0.100 4.487 4.556 0.053 0.000 0.299 613 H C 2.293 177.642 175.328 0.035 0.000 1.070 613 H CA 1.187 57.252 56.048 0.028 0.000 1.356 613 H CB 0.199 29.979 29.762 0.029 0.000 1.401 613 H HN 0.144 nan 8.280 nan 0.000 0.524 614 Q N 0.355 120.182 119.800 0.045 0.000 2.124 614 Q HA -0.175 4.197 4.340 0.052 0.000 0.202 614 Q C 2.280 178.264 176.000 -0.027 0.000 0.977 614 Q CA 1.830 57.688 55.803 0.093 0.000 0.850 614 Q CB -0.246 28.735 28.738 0.405 0.000 0.901 614 Q HN 0.877 nan 8.270 nan 0.000 0.429 615 Q N -1.002 118.769 119.800 -0.048 0.000 2.311 615 Q HA 0.117 4.488 4.340 0.052 0.000 0.203 615 Q C 1.777 177.693 176.000 -0.140 0.000 0.954 615 Q CA 1.019 56.751 55.803 -0.119 0.000 0.885 615 Q CB -0.167 28.561 28.738 -0.017 0.000 0.963 615 Q HN 0.187 nan 8.270 nan 0.000 0.471 616 A N 1.288 124.027 122.820 -0.135 0.000 2.067 616 A HA -0.016 4.336 4.320 0.052 0.000 0.219 616 A C 1.997 179.427 177.584 -0.258 0.000 1.158 616 A CA 0.915 52.870 52.037 -0.137 0.000 0.661 616 A CB -0.353 18.606 19.000 -0.069 0.000 0.801 616 A HN 0.416 nan 8.150 nan 0.000 0.452 617 L N -3.060 117.898 121.223 -0.442 0.000 2.200 617 L HA 0.129 4.501 4.340 0.052 0.000 0.200 617 L C 1.427 177.810 176.870 -0.812 0.000 1.072 617 L CA 0.819 55.212 54.840 -0.745 0.000 0.787 617 L CB -0.227 41.100 42.059 -1.220 0.000 0.957 617 L HN 0.371 nan 8.230 nan 0.000 0.459 618 F N -0.155 119.679 119.950 -0.192 0.000 2.682 618 F HA 0.355 4.913 4.527 0.052 0.000 0.308 618 F C 1.529 177.048 175.800 -0.468 0.000 1.093 618 F CA -0.699 57.137 58.000 -0.275 0.000 1.244 618 F CB -0.538 38.328 39.000 -0.223 0.000 1.052 618 F HN -0.126 nan 8.300 nan 0.000 0.573 619 G N 0.307 108.936 108.800 -0.286 0.000 2.570 619 G HA2 0.053 4.044 3.960 0.052 0.000 0.276 619 G HA3 0.053 4.044 3.960 0.052 0.000 0.276 619 G C 1.153 175.985 174.900 -0.112 0.000 1.346 619 G CA -0.241 44.689 45.100 -0.283 0.000 1.034 619 G HN 0.171 nan 8.290 nan 0.000 0.512 620 K N -0.694 119.735 120.400 0.049 0.000 2.034 620 K HA -0.154 4.197 4.320 0.052 0.000 0.214 620 K C 1.864 178.452 176.600 -0.020 0.000 1.051 620 K CA 2.154 58.459 56.287 0.030 0.000 0.931 620 K CB -0.241 32.290 32.500 0.053 0.000 0.715 620 K HN 0.545 nan 8.250 nan 0.000 0.446 621 N N -0.349 118.337 118.700 -0.024 0.000 2.236 621 N HA 0.094 4.866 4.740 0.052 0.000 0.196 621 N C -0.088 175.389 175.510 -0.055 0.000 1.114 621 N CA -0.249 52.780 53.050 -0.035 0.000 0.859 621 N CB 0.732 39.203 38.487 -0.026 0.000 0.982 621 N HN 0.225 nan 8.380 nan 0.000 0.493 622 G N 1.046 109.798 108.800 -0.080 0.000 2.568 622 G HA2 -0.152 3.840 3.960 0.052 0.000 0.231 622 G HA3 -0.152 3.840 3.960 0.052 0.000 0.231 622 G C 0.874 175.697 174.900 -0.127 0.000 1.261 622 G CA -0.098 44.927 45.100 -0.126 0.000 0.855 622 G HN 0.052 nan 8.290 nan 0.000 0.576 623 K N 0.864 121.168 120.400 -0.161 0.000 2.107 623 K HA -0.132 4.220 4.320 0.052 0.000 0.211 623 K C 1.992 178.523 176.600 -0.115 0.000 1.049 623 K CA 2.088 58.292 56.287 -0.137 0.000 0.927 623 K CB 0.025 32.424 32.500 -0.168 0.000 0.714 623 K HN 0.497 nan 8.250 nan 0.000 0.452 624 N N -1.036 117.571 118.700 -0.155 0.000 2.220 624 N HA 0.001 4.772 4.740 0.052 0.000 0.195 624 N C 1.203 176.743 175.510 0.049 0.000 1.123 624 N CA 0.149 53.184 53.050 -0.024 0.000 0.874 624 N CB -0.351 38.152 38.487 0.026 0.000 0.995 624 N HN 0.123 nan 8.380 nan 0.000 0.498 625 c N 2.483 121.082 118.600 -0.002 0.000 3.313 625 c HA -0.192 4.409 4.570 0.052 0.000 0.275 625 c C -0.228 173.854 174.090 -0.013 0.000 1.136 625 c CA 1.430 57.749 56.329 -0.016 0.000 1.797 625 c CB -1.097 41.374 42.510 -0.065 0.000 1.678 625 c HN 0.227 nan 8.230 nan 0.000 0.371 626 P HA -0.122 nan 4.420 nan 0.000 0.217 626 P C 1.099 178.405 177.300 0.010 0.000 1.162 626 P CA 2.327 65.417 63.100 -0.016 0.000 0.901 626 P CB -0.420 31.270 31.700 -0.016 0.000 0.793 627 D N -0.196 120.218 120.400 0.023 0.000 2.286 627 D HA -0.217 4.454 4.640 0.052 0.000 0.197 627 D C 1.680 178.023 176.300 0.072 0.000 1.015 627 D CA 1.668 55.693 54.000 0.041 0.000 0.871 627 D CB -0.501 40.322 40.800 0.038 0.000 1.044 627 D HN 0.343 nan 8.370 nan 0.000 0.459 628 K N -1.383 119.090 120.400 0.122 0.000 2.240 628 K HA 0.169 4.521 4.320 0.052 0.000 0.202 628 K C 0.281 177.035 176.600 0.257 0.000 1.053 628 K CA -0.070 56.323 56.287 0.176 0.000 0.973 628 K CB 1.094 33.721 32.500 0.211 0.000 0.924 628 K HN 0.075 nan 8.250 nan 0.000 0.477 629 F N 0.373 120.377 119.950 0.090 0.000 2.635 629 F HA 0.283 4.842 4.527 0.053 0.000 0.314 629 F C -1.884 173.912 175.800 -0.007 0.000 1.119 629 F CA -1.237 56.741 58.000 -0.038 0.000 1.000 629 F CB 1.422 40.251 39.000 -0.285 0.000 1.278 629 F HN -0.126 nan 8.300 nan 0.000 0.446 630 c N 7.238 125.250 118.600 -0.980 0.000 2.316 630 c HA 0.362 4.963 4.570 0.052 0.000 0.324 630 c C 1.631 174.977 174.090 -1.239 0.000 1.226 630 c CA -0.714 55.138 56.329 -0.796 0.000 1.450 630 c CB 0.432 42.690 42.510 -0.420 0.000 2.123 630 c HN 1.046 nan 8.230 nan 0.000 0.454 631 L N 1.657 122.193 121.223 -1.145 0.000 2.079 631 L HA -0.092 4.279 4.340 0.052 0.000 0.210 631 L C 1.162 177.579 176.870 -0.756 0.000 1.081 631 L CA 1.951 56.105 54.840 -1.144 0.000 0.752 631 L CB -0.100 41.074 42.059 -1.475 0.000 0.896 631 L HN 0.672 nan 8.230 nan 0.000 0.433 632 F N -0.253 119.476 119.950 -0.368 0.000 2.660 632 F HA 0.228 4.787 4.527 0.054 0.000 0.297 632 F C 0.339 176.051 175.800 -0.146 0.000 1.132 632 F CA -0.275 57.595 58.000 -0.216 0.000 1.372 632 F CB -0.417 38.450 39.000 -0.222 0.000 1.003 632 F HN -0.161 nan 8.300 nan 0.000 0.524 633 K N -0.047 120.310 120.400 -0.072 0.000 2.375 633 K HA 0.653 5.004 4.320 0.052 0.000 0.249 633 K C 0.194 176.770 176.600 -0.040 0.000 0.942 633 K CA -0.543 55.712 56.287 -0.053 0.000 0.806 633 K CB 1.947 34.383 32.500 -0.107 0.000 1.227 633 K HN -0.095 nan 8.250 nan 0.000 0.430 634 S N 0.355 116.064 115.700 0.014 0.000 2.565 634 S HA 0.042 4.543 4.470 0.052 0.000 0.207 634 S C -0.989 173.647 174.600 0.060 0.000 0.769 634 S CA -0.510 57.717 58.200 0.044 0.000 0.945 634 S CB -1.004 62.245 63.200 0.082 0.000 1.653 634 S HN 0.696 nan 8.310 nan 0.000 0.509 635 E N -0.105 120.119 120.200 0.039 0.000 2.183 635 E HA -0.300 4.082 4.350 0.052 0.000 0.196 635 E C 0.326 176.968 176.600 0.069 0.000 1.364 635 E CA 0.716 57.143 56.400 0.044 0.000 0.700 635 E CB -2.847 26.880 29.700 0.045 0.000 1.106 635 E HN 0.808 nan 8.360 nan 0.000 0.347 636 T N -1.446 113.149 114.554 0.068 0.000 6.974 636 T HA -0.253 4.129 4.350 0.052 0.000 0.287 636 T C 0.794 175.581 174.700 0.144 0.000 2.146 636 T CA 2.051 64.207 62.100 0.093 0.000 3.451 636 T CB -0.629 68.292 68.868 0.088 0.000 1.630 636 T HN 0.498 nan 8.240 nan 0.000 1.173 637 K N 0.970 121.455 120.400 0.142 0.000 2.426 637 K HA 0.329 4.680 4.320 0.052 0.000 0.193 637 K C 0.761 177.469 176.600 0.179 0.000 1.028 637 K CA 0.581 56.970 56.287 0.170 0.000 1.047 637 K CB 0.026 32.618 32.500 0.154 0.000 0.821 637 K HN 0.682 nan 8.250 nan 0.000 0.513 638 N N 1.090 119.888 118.700 0.162 0.000 2.714 638 N HA -0.189 4.583 4.740 0.052 0.000 0.253 638 N C -1.333 174.294 175.510 0.195 0.000 1.024 638 N CA -0.022 53.137 53.050 0.182 0.000 0.726 638 N CB -1.179 37.434 38.487 0.210 0.000 0.908 638 N HN 0.144 nan 8.380 nan 0.000 0.542 639 L N 1.098 122.425 121.223 0.174 0.000 2.281 639 L HA 0.313 4.685 4.340 0.052 0.000 0.285 639 L C 1.575 178.535 176.870 0.149 0.000 1.074 639 L CA -0.460 54.477 54.840 0.162 0.000 0.817 639 L CB 0.731 42.876 42.059 0.143 0.000 1.168 639 L HN 0.366 nan 8.230 nan 0.000 0.434 640 L N 1.520 122.803 121.223 0.101 0.000 3.737 640 L HA -0.333 4.038 4.340 0.052 0.000 0.370 640 L C -0.352 176.278 176.870 -0.401 0.000 0.709 640 L CA 1.455 56.249 54.840 -0.077 0.000 2.983 640 L CB -1.112 40.897 42.059 -0.085 0.000 0.704 640 L HN 0.406 nan 8.230 nan 0.000 0.728 641 F N -0.495 119.592 119.950 0.228 0.000 2.613 641 F HA 0.474 5.032 4.527 0.051 0.000 0.314 641 F C 0.541 176.427 175.800 0.144 0.000 1.075 641 F CA -0.986 57.141 58.000 0.212 0.000 0.945 641 F CB 0.816 39.969 39.000 0.255 0.000 1.310 641 F HN -0.166 nan 8.300 nan 0.000 0.467 642 N N 1.484 120.344 118.700 0.265 0.000 2.513 642 N HA 0.024 4.796 4.740 0.052 0.000 0.268 642 N C 0.376 175.929 175.510 0.073 0.000 1.180 642 N CA 0.168 53.282 53.050 0.106 0.000 0.948 642 N CB 0.863 39.314 38.487 -0.059 0.000 1.083 642 N HN 0.570 nan 8.380 nan 0.000 0.455 643 D N 0.517 120.954 120.400 0.062 0.000 2.309 643 D HA -0.138 4.534 4.640 0.052 0.000 0.212 643 D C 1.050 177.338 176.300 -0.020 0.000 0.968 643 D CA 0.986 55.013 54.000 0.045 0.000 0.882 643 D CB -0.013 40.812 40.800 0.041 0.000 0.918 643 D HN 0.599 nan 8.370 nan 0.000 0.503 644 N N 0.032 118.686 118.700 -0.077 0.000 2.314 644 N HA -0.061 4.711 4.740 0.052 0.000 0.200 644 N C -0.345 175.067 175.510 -0.163 0.000 1.135 644 N CA 0.005 52.987 53.050 -0.113 0.000 0.835 644 N CB -0.435 37.969 38.487 -0.138 0.000 0.989 644 N HN -0.245 nan 8.380 nan 0.000 0.478 645 T N 0.757 115.175 114.554 -0.227 0.000 2.834 645 T HA 0.013 4.394 4.350 0.052 0.000 0.298 645 T C 0.923 175.360 174.700 -0.437 0.000 0.966 645 T CA -0.228 61.626 62.100 -0.411 0.000 1.141 645 T CB 1.799 70.225 68.868 -0.736 0.000 0.905 645 T HN 0.281 nan 8.240 nan 0.000 0.535 646 E N 1.029 121.043 120.200 -0.310 0.000 2.122 646 E HA 0.036 4.417 4.350 0.052 0.000 0.190 646 E C 0.742 177.224 176.600 -0.197 0.000 0.977 646 E CA 0.471 56.759 56.400 -0.186 0.000 0.820 646 E CB 0.324 29.956 29.700 -0.112 0.000 0.770 646 E HN 0.869 nan 8.360 nan 0.000 0.462 647 c N -2.033 116.386 118.600 -0.302 0.000 3.275 647 c HA 0.530 5.131 4.570 0.052 0.000 0.340 647 c C -1.274 172.681 174.090 -0.225 0.000 1.366 647 c CA -1.391 54.822 56.329 -0.194 0.000 1.227 647 c CB 0.127 42.614 42.510 -0.039 0.000 1.512 647 c HN 0.099 nan 8.230 nan 0.000 0.461 648 L N 2.319 123.492 121.223 -0.084 0.000 2.289 648 L HA 0.697 5.068 4.340 0.052 0.000 0.285 648 L C 0.684 177.572 176.870 0.031 0.000 1.049 648 L CA -0.055 54.778 54.840 -0.012 0.000 0.804 648 L CB 1.377 43.480 42.059 0.073 0.000 1.195 648 L HN 1.046 nan 8.230 nan 0.000 0.428 649 A N 4.072 126.919 122.820 0.045 0.000 2.325 649 A HA 0.592 4.944 4.320 0.052 0.000 0.333 649 A C -0.457 177.169 177.584 0.070 0.000 1.155 649 A CA -0.784 51.283 52.037 0.050 0.000 0.814 649 A CB 0.904 19.929 19.000 0.042 0.000 1.206 649 A HN 0.687 nan 8.150 nan 0.000 0.482 650 K N 1.041 121.476 120.400 0.060 0.000 2.258 650 K HA 0.266 4.618 4.320 0.052 0.000 0.264 650 K C 0.389 177.031 176.600 0.070 0.000 1.007 650 K CA -0.246 56.079 56.287 0.063 0.000 0.941 650 K CB 0.668 33.198 32.500 0.050 0.000 0.966 650 K HN 0.623 nan 8.250 nan 0.000 0.480 651 L N 0.967 122.236 121.223 0.077 0.000 2.145 651 L HA 0.072 4.444 4.340 0.052 0.000 0.201 651 L C 0.790 177.710 176.870 0.084 0.000 1.075 651 L CA 0.609 55.510 54.840 0.102 0.000 0.773 651 L CB -0.349 41.778 42.059 0.113 0.000 0.936 651 L HN 1.024 nan 8.230 nan 0.000 0.451 652 G N -0.270 108.568 108.800 0.063 0.000 3.445 652 G HA2 0.092 4.084 3.960 0.052 0.000 0.634 652 G HA3 0.092 4.084 3.960 0.052 0.000 0.634 652 G C 0.613 175.544 174.900 0.052 0.000 0.909 652 G CA 0.006 45.134 45.100 0.047 0.000 0.740 652 G HN 0.780 nan 8.290 nan 0.000 0.441 653 G N 2.234 111.061 108.800 0.044 0.000 2.163 653 G HA2 -0.079 3.912 3.960 0.052 0.000 0.213 653 G HA3 -0.079 3.912 3.960 0.052 0.000 0.213 653 G C 0.645 175.576 174.900 0.052 0.000 0.991 653 G CA 0.460 45.586 45.100 0.043 0.000 0.653 653 G HN 2.014 nan 8.290 nan 0.000 0.518 654 R N -0.496 120.037 120.500 0.056 0.000 2.747 654 R HA -0.162 4.209 4.340 0.052 0.000 0.236 654 R C -2.020 174.320 176.300 0.067 0.000 0.819 654 R CA 0.919 57.054 56.100 0.059 0.000 0.575 654 R CB -1.305 29.023 30.300 0.047 0.000 1.219 654 R HN 0.494 nan 8.270 nan 0.000 0.518 655 P HA -0.001 nan 4.420 nan 0.000 0.268 655 P C 0.543 177.908 177.300 0.108 0.000 1.205 655 P CA 0.007 63.173 63.100 0.110 0.000 0.771 655 P CB 0.648 32.458 31.700 0.184 0.000 0.858 656 T N -0.251 114.352 114.554 0.082 0.000 2.732 656 T HA 0.109 4.491 4.350 0.052 0.000 0.287 656 T C 1.168 175.946 174.700 0.130 0.000 0.993 656 T CA -0.102 62.046 62.100 0.081 0.000 0.966 656 T CB -0.028 68.839 68.868 -0.002 0.000 1.047 656 T HN 0.510 nan 8.240 nan 0.000 0.527 657 Y N -0.366 119.992 120.300 0.097 0.000 2.293 657 Y HA 0.145 4.726 4.550 0.052 0.000 0.291 657 Y C 2.183 178.194 175.900 0.185 0.000 1.137 657 Y CA 1.093 59.280 58.100 0.145 0.000 1.202 657 Y CB -0.742 37.770 38.460 0.085 0.000 0.990 657 Y HN 0.700 nan 8.280 nan 0.000 0.537 658 E N 0.828 120.616 120.200 -0.687 0.000 2.106 658 E HA -0.162 4.220 4.350 0.052 0.000 0.192 658 E C 1.915 178.450 176.600 -0.108 0.000 0.984 658 E CA 1.390 57.519 56.400 -0.452 0.000 0.806 658 E CB -0.110 29.286 29.700 -0.507 0.000 0.750 658 E HN 0.716 nan 8.360 nan 0.000 0.458 659 E N 0.080 120.248 120.200 -0.053 0.000 2.106 659 E HA -0.184 4.197 4.350 0.052 0.000 0.192 659 E C 1.828 178.471 176.600 0.072 0.000 0.984 659 E CA 0.721 57.130 56.400 0.015 0.000 0.806 659 E CB -0.121 29.599 29.700 0.032 0.000 0.750 659 E HN 0.262 nan 8.360 nan 0.000 0.458 660 Y N 1.411 121.739 120.300 0.046 0.000 2.163 660 Y HA -0.151 4.431 4.550 0.054 0.000 0.288 660 Y C 1.878 177.848 175.900 0.116 0.000 1.136 660 Y CA 1.350 59.504 58.100 0.090 0.000 1.147 660 Y CB -0.073 38.465 38.460 0.130 0.000 0.987 660 Y HN -0.070 nan 8.280 nan 0.000 0.509 661 L N -0.293 121.015 121.223 0.142 0.000 2.217 661 L HA 0.131 4.502 4.340 0.052 0.000 0.211 661 L C 1.088 178.011 176.870 0.088 0.000 1.107 661 L CA 0.625 55.562 54.840 0.162 0.000 0.783 661 L CB -1.135 41.160 42.059 0.394 0.000 0.919 661 L HN 0.449 nan 8.230 nan 0.000 0.442 662 G N -0.595 108.229 108.800 0.040 0.000 2.719 662 G HA2 -0.209 3.783 3.960 0.052 0.000 0.686 662 G HA3 -0.209 3.783 3.960 0.052 0.000 0.686 662 G C 0.344 175.272 174.900 0.046 0.000 1.201 662 G CA -0.252 44.859 45.100 0.018 0.000 0.768 662 G HN 0.029 nan 8.290 nan 0.000 0.629 663 T N 1.036 115.601 114.554 0.018 0.000 2.915 663 T HA -0.034 4.348 4.350 0.052 0.000 0.269 663 T C 2.065 176.781 174.700 0.027 0.000 1.071 663 T CA 1.852 63.962 62.100 0.015 0.000 1.132 663 T CB -0.072 68.797 68.868 0.001 0.000 0.878 663 T HN 0.599 nan 8.240 nan 0.000 0.479 664 E N 0.653 120.875 120.200 0.036 0.000 2.017 664 E HA -0.129 4.252 4.350 0.052 0.000 0.193 664 E C 1.974 178.627 176.600 0.088 0.000 0.997 664 E CA 1.196 57.622 56.400 0.043 0.000 0.804 664 E CB -0.427 29.291 29.700 0.031 0.000 0.757 664 E HN 0.521 nan 8.360 nan 0.000 0.448 665 Y N 1.750 122.024 120.300 -0.043 0.000 2.181 665 Y HA -0.183 4.400 4.550 0.054 0.000 0.288 665 Y C 2.326 178.202 175.900 -0.040 0.000 1.146 665 Y CA 0.696 58.768 58.100 -0.046 0.000 1.164 665 Y CB -0.506 37.928 38.460 -0.044 0.000 0.982 665 Y HN -0.213 nan 8.280 nan 0.000 0.515 666 V N 0.105 119.980 119.914 -0.064 0.000 2.343 666 V HA -0.337 3.815 4.120 0.052 0.000 0.247 666 V C 2.551 178.572 176.094 -0.122 0.000 1.051 666 V CA 2.608 64.840 62.300 -0.113 0.000 1.036 666 V CB -1.286 30.568 31.823 0.051 0.000 0.654 666 V HN 0.688 nan 8.190 nan 0.000 0.451 667 T N -1.602 112.917 114.554 -0.059 0.000 2.867 667 T HA -0.069 4.313 4.350 0.052 0.000 0.268 667 T C 1.911 176.559 174.700 -0.087 0.000 1.057 667 T CA 1.297 63.369 62.100 -0.047 0.000 1.136 667 T CB -0.363 68.495 68.868 -0.017 0.000 0.874 667 T HN 0.444 nan 8.240 nan 0.000 0.466 668 A N 1.825 124.583 122.820 -0.104 0.000 1.877 668 A HA 0.091 4.442 4.320 0.052 0.000 0.216 668 A C 2.392 179.859 177.584 -0.194 0.000 1.186 668 A CA 1.512 53.487 52.037 -0.105 0.000 0.620 668 A CB -0.858 18.126 19.000 -0.026 0.000 0.822 668 A HN 0.591 nan 8.150 nan 0.000 0.443 669 I N -0.322 120.023 120.570 -0.375 0.000 2.179 669 I HA -0.266 3.935 4.170 0.052 0.000 0.242 669 I C 3.019 178.925 176.117 -0.353 0.000 1.088 669 I CA 0.979 61.982 61.300 -0.494 0.000 1.357 669 I CB -0.484 36.919 38.000 -0.996 0.000 1.051 669 I HN 0.364 nan 8.210 nan 0.000 0.409 670 A N 1.211 123.865 122.820 -0.278 0.000 1.873 670 A HA -0.279 4.073 4.320 0.052 0.000 0.218 670 A C 2.146 179.704 177.584 -0.044 0.000 1.193 670 A CA 2.269 54.262 52.037 -0.074 0.000 0.629 670 A CB -0.921 18.086 19.000 0.011 0.000 0.826 670 A HN 0.443 nan 8.150 nan 0.000 0.447 671 N N -0.433 118.234 118.700 -0.054 0.000 2.069 671 N HA -0.167 4.604 4.740 0.052 0.000 0.191 671 N C 1.671 177.168 175.510 -0.022 0.000 1.031 671 N CA 1.758 54.791 53.050 -0.029 0.000 0.852 671 N CB -0.490 37.977 38.487 -0.033 0.000 1.018 671 N HN 0.432 nan 8.380 nan 0.000 0.423 672 L N 2.056 123.247 121.223 -0.053 0.000 2.093 672 L HA -0.062 4.310 4.340 0.052 0.000 0.208 672 L C 1.873 178.760 176.870 0.029 0.000 1.085 672 L CA 1.662 56.483 54.840 -0.032 0.000 0.755 672 L CB -0.356 41.644 42.059 -0.098 0.000 0.904 672 L HN -0.057 nan 8.230 nan 0.000 0.435 673 K N 0.477 120.881 120.400 0.008 0.000 2.211 673 K HA -0.207 4.144 4.320 0.052 0.000 0.203 673 K C 1.975 178.624 176.600 0.081 0.000 1.050 673 K CA 1.405 57.728 56.287 0.061 0.000 0.945 673 K CB -0.257 32.277 32.500 0.056 0.000 0.732 673 K HN 0.577 nan 8.250 nan 0.000 0.451 674 K N 0.601 121.037 120.400 0.059 0.000 2.218 674 K HA -0.151 4.201 4.320 0.052 0.000 0.205 674 K C 2.058 178.702 176.600 0.073 0.000 1.046 674 K CA 1.705 58.027 56.287 0.058 0.000 0.933 674 K CB -0.362 32.161 32.500 0.039 0.000 0.728 674 K HN -0.018 nan 8.250 nan 0.000 0.454 675 c N 0.693 119.356 118.600 0.105 0.000 2.476 675 c HA 0.088 4.689 4.570 0.052 0.000 0.278 675 c C 1.846 176.026 174.090 0.149 0.000 1.274 675 c CA 0.195 56.605 56.329 0.136 0.000 1.713 675 c CB -0.459 42.194 42.510 0.238 0.000 2.039 675 c HN 0.535 nan 8.230 nan 0.000 0.484 676 S N 0.000 115.820 115.700 0.201 0.000 2.498 676 S HA 0.000 4.501 4.470 0.052 0.000 0.327 676 S CA 0.000 58.311 58.200 0.185 0.000 1.107 676 S CB 0.000 63.345 63.200 0.241 0.000 0.593 676 S HN 0.000 nan 8.310 nan 0.000 0.517