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 1iq7_1_A DATA FIRST_RESID 344 DATA SEQUENCE RIQWcAVGKD EKSKcDRWSV VSNGDVEcTV VDETKDcIIK IMKGEADAVA DATA SEQUENCE LDGGLVYTAG VcGLVPVMAE RYDDESXcSK XDERPASYFA VAVARKDSNV DATA SEQUENCE NWNNLKGKKS cHTAVGRTAG WVIPMGLIHN RTGTcNFDEY FSEGcAPGSP DATA SEQUENCE PNSRLcQLcQ GSGGIPPEKc VASSHEKYFG YTGALRcLVE KGDVAFIQHS DATA SEQUENCE TVEENTGGKN KADWAKNLQM DDFELLcTDG RRANVMDYRE cNLAEVPTHA DATA SEQUENCE VVVRPEKANK IRDLLERQEK RFGVNGSEKS KFMMFESQNK DLLFKDLTKc DATA SEQUENCE LFKVREGTTY KEFLGDKFYT VISSLKTcNP SDILQMcSFL EGK 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 344 R HA 0.000 nan 4.340 nan 0.000 0.208 344 R C 0.000 176.288 176.300 -0.019 0.000 0.893 344 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 344 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 345 I N 1.116 121.666 120.570 -0.034 0.000 2.612 345 I HA 0.097 4.267 4.170 0.000 0.000 0.273 345 I C -1.232 174.875 176.117 -0.018 0.000 1.266 345 I CA -0.360 60.933 61.300 -0.012 0.000 1.125 345 I CB 1.701 39.718 38.000 0.029 0.000 1.382 345 I HN 0.153 nan 8.210 nan 0.000 0.463 346 Q N 6.686 126.470 119.800 -0.027 0.000 2.300 346 Q HA 0.094 4.434 4.340 0.000 0.000 0.262 346 Q C -0.814 175.182 176.000 -0.007 0.000 1.109 346 Q CA 0.334 56.123 55.803 -0.024 0.000 0.905 346 Q CB 0.953 29.664 28.738 -0.045 0.000 1.280 346 Q HN 0.545 nan 8.270 nan 0.000 0.426 347 W N 3.067 124.296 121.300 -0.118 0.000 2.316 347 W HA 0.170 4.830 4.660 0.001 0.000 0.321 347 W C -0.521 175.972 176.519 -0.044 0.000 1.203 347 W CA -0.971 56.329 57.345 -0.074 0.000 1.214 347 W CB 1.388 30.799 29.460 -0.082 0.000 1.169 347 W HN 0.471 nan 8.180 nan 0.000 0.561 348 c N 6.414 124.854 118.600 -0.267 0.000 2.225 348 c HA 0.681 5.251 4.570 0.000 0.000 0.328 348 c C 0.396 174.564 174.090 0.130 0.000 1.187 348 c CA -0.306 55.976 56.329 -0.079 0.000 1.665 348 c CB -1.446 40.948 42.510 -0.193 0.000 2.253 348 c HN 0.540 nan 8.230 nan 0.000 0.497 349 A N 5.192 128.118 122.820 0.177 0.000 2.301 349 A HA 0.679 4.999 4.320 0.000 0.000 0.312 349 A C -0.200 177.439 177.584 0.092 0.000 1.182 349 A CA -0.344 51.802 52.037 0.180 0.000 0.826 349 A CB 0.850 19.947 19.000 0.162 0.000 1.134 349 A HN 1.674 nan 8.150 nan 0.000 0.501 350 V N 0.717 120.681 119.914 0.083 0.000 2.384 350 V HA 0.873 4.994 4.120 0.000 0.000 0.287 350 V C 0.257 176.379 176.094 0.047 0.000 1.020 350 V CA 0.375 62.705 62.300 0.050 0.000 0.850 350 V CB 0.194 32.042 31.823 0.041 0.000 0.987 350 V HN 2.689 nan 8.190 nan 0.000 0.436 351 G N 4.822 113.642 108.800 0.034 0.000 2.730 351 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 351 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 351 G C 0.143 175.062 174.900 0.032 0.000 1.343 351 G CA 0.013 45.130 45.100 0.029 0.000 0.826 351 G HN 1.501 nan 8.290 nan 0.000 0.582 352 K N -0.573 119.842 120.400 0.025 0.000 2.097 352 K HA -0.026 4.294 4.320 0.000 0.000 0.205 352 K C 1.462 178.081 176.600 0.031 0.000 1.050 352 K CA 1.724 58.026 56.287 0.024 0.000 0.938 352 K CB -0.029 32.481 32.500 0.017 0.000 0.718 352 K HN 0.403 nan 8.250 nan 0.000 0.442 353 D N 1.745 122.166 120.400 0.034 0.000 2.084 353 D HA -0.147 4.493 4.640 0.000 0.000 0.194 353 D C 1.967 178.299 176.300 0.053 0.000 0.990 353 D CA 1.331 55.355 54.000 0.040 0.000 0.826 353 D CB -0.055 40.768 40.800 0.039 0.000 0.971 353 D HN 0.395 nan 8.370 nan 0.000 0.453 354 E N 0.595 120.832 120.200 0.061 0.000 2.077 354 E HA -0.201 4.149 4.350 0.000 0.000 0.193 354 E C 2.008 178.657 176.600 0.081 0.000 0.989 354 E CA 0.825 57.272 56.400 0.079 0.000 0.800 354 E CB -0.022 29.733 29.700 0.092 0.000 0.746 354 E HN 0.034 nan 8.360 nan 0.000 0.452 355 K N 1.482 121.921 120.400 0.066 0.000 2.044 355 K HA -0.150 4.170 4.320 0.000 0.000 0.210 355 K C 2.122 178.748 176.600 0.042 0.000 1.049 355 K CA 1.942 58.262 56.287 0.055 0.000 0.927 355 K CB -0.497 32.026 32.500 0.038 0.000 0.713 355 K HN -0.097 nan 8.250 nan 0.000 0.443 356 S N 0.554 116.278 115.700 0.039 0.000 2.351 356 S HA -0.186 4.284 4.470 0.000 0.000 0.220 356 S C 1.873 176.495 174.600 0.036 0.000 1.035 356 S CA 1.790 60.008 58.200 0.030 0.000 1.031 356 S CB -0.453 62.767 63.200 0.033 0.000 0.928 356 S HN 0.506 nan 8.310 nan 0.000 0.433 357 K N 0.317 120.757 120.400 0.066 0.000 2.103 357 K HA -0.155 4.165 4.320 0.000 0.000 0.207 357 K C 2.449 179.096 176.600 0.078 0.000 1.048 357 K CA 1.474 57.825 56.287 0.106 0.000 0.930 357 K CB -0.469 32.119 32.500 0.146 0.000 0.716 357 K HN 0.424 nan 8.250 nan 0.000 0.444 358 c N 1.600 120.252 118.600 0.087 0.000 2.425 358 c HA -0.107 4.463 4.570 0.000 0.000 0.277 358 c C 2.034 176.120 174.090 -0.007 0.000 1.280 358 c CA 1.161 57.547 56.329 0.095 0.000 1.744 358 c CB -0.895 41.679 42.510 0.108 0.000 1.989 358 c HN 0.548 nan 8.230 nan 0.000 0.491 359 D N -0.005 120.380 120.400 -0.025 0.000 2.117 359 D HA -0.078 4.562 4.640 0.000 0.000 0.198 359 D C 2.507 178.733 176.300 -0.123 0.000 0.982 359 D CA 0.885 54.847 54.000 -0.063 0.000 0.828 359 D CB -0.439 40.340 40.800 -0.036 0.000 0.967 359 D HN 0.500 nan 8.370 nan 0.000 0.464 360 R N 0.002 120.417 120.500 -0.141 0.000 2.094 360 R HA -0.174 4.167 4.340 0.000 0.000 0.239 360 R C 2.212 178.212 176.300 -0.500 0.000 1.137 360 R CA 1.054 57.007 56.100 -0.245 0.000 0.943 360 R CB -0.841 29.350 30.300 -0.182 0.000 0.850 360 R HN 0.325 nan 8.270 nan 0.000 0.433 361 W N 1.491 122.178 121.300 -1.021 0.000 2.318 361 W HA -0.187 4.473 4.660 0.000 0.000 0.313 361 W C 2.493 178.619 176.519 -0.656 0.000 1.221 361 W CA 1.506 58.085 57.345 -1.277 0.000 1.266 361 W CB -0.982 27.914 29.460 -0.940 0.000 1.150 361 W HN 0.026 nan 8.180 nan 0.000 0.496 362 S N -0.412 115.109 115.700 -0.299 0.000 2.370 362 S HA -0.184 4.287 4.470 0.000 0.000 0.226 362 S C 1.948 176.426 174.600 -0.203 0.000 1.033 362 S CA 1.988 60.017 58.200 -0.284 0.000 1.011 362 S CB -0.689 62.397 63.200 -0.189 0.000 0.852 362 S HN 0.014 nan 8.310 nan 0.000 0.457 363 V N 2.312 122.119 119.914 -0.179 0.000 2.216 363 V HA -0.170 3.950 4.120 0.000 0.000 0.243 363 V C 2.619 178.656 176.094 -0.095 0.000 1.044 363 V CA 1.986 64.215 62.300 -0.118 0.000 0.995 363 V CB -1.147 30.614 31.823 -0.102 0.000 0.633 363 V HN 0.656 nan 8.190 nan 0.000 0.446 364 V N 0.323 120.149 119.914 -0.146 0.000 2.568 364 V HA -0.176 3.944 4.120 0.000 0.000 0.253 364 V C 2.251 178.405 176.094 0.100 0.000 1.072 364 V CA 2.275 64.550 62.300 -0.042 0.000 1.084 364 V CB -1.276 30.462 31.823 -0.142 0.000 0.676 364 V HN 0.660 nan 8.190 nan 0.000 0.469 365 S N -0.202 115.484 115.700 -0.023 0.000 2.603 365 S HA 0.036 4.507 4.470 0.000 0.000 0.220 365 S C 0.854 175.498 174.600 0.073 0.000 0.967 365 S CA 0.385 58.665 58.200 0.134 0.000 0.920 365 S CB -0.921 62.254 63.200 -0.041 0.000 0.773 365 S HN 0.759 nan 8.310 nan 0.000 0.529 366 N N 1.267 119.982 118.700 0.026 0.000 2.756 366 N HA -0.165 4.575 4.740 0.000 0.000 0.248 366 N C 0.827 176.324 175.510 -0.022 0.000 1.062 366 N CA 0.861 53.917 53.050 0.011 0.000 0.696 366 N CB -1.830 36.683 38.487 0.042 0.000 0.946 366 N HN 0.980 nan 8.380 nan 0.000 0.548 367 G N -0.610 108.152 108.800 -0.064 0.000 2.189 367 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 367 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 367 G C 0.732 175.577 174.900 -0.091 0.000 0.975 367 G CA 0.768 45.821 45.100 -0.079 0.000 0.644 367 G HN 0.474 nan 8.290 nan 0.000 0.537 368 D N -0.335 120.016 120.400 -0.081 0.000 2.182 368 D HA 0.066 4.707 4.640 0.000 0.000 0.201 368 D C 1.315 177.519 176.300 -0.160 0.000 0.986 368 D CA 1.429 55.384 54.000 -0.074 0.000 0.847 368 D CB 0.117 40.911 40.800 -0.011 0.000 0.942 368 D HN 0.414 nan 8.370 nan 0.000 0.467 369 V N 1.381 121.117 119.914 -0.296 0.000 2.495 369 V HA 0.252 4.372 4.120 0.000 0.000 0.298 369 V C 0.190 176.097 176.094 -0.311 0.000 1.031 369 V CA -0.718 61.316 62.300 -0.443 0.000 0.871 369 V CB 2.523 33.702 31.823 -1.073 0.000 0.988 369 V HN -0.155 nan 8.190 nan 0.000 0.432 370 E N 1.646 121.730 120.200 -0.192 0.000 2.281 370 E HA 0.640 4.990 4.350 0.000 0.000 0.257 370 E C -1.195 175.366 176.600 -0.066 0.000 0.971 370 E CA -0.436 55.895 56.400 -0.116 0.000 0.839 370 E CB 2.193 31.849 29.700 -0.073 0.000 1.238 370 E HN 0.668 nan 8.360 nan 0.000 0.412 371 c N 0.186 118.767 118.600 -0.031 0.000 2.547 371 c HA 0.619 5.189 4.570 0.000 0.000 0.313 371 c C -0.205 173.896 174.090 0.018 0.000 1.191 371 c CA -0.582 55.760 56.329 0.021 0.000 1.474 371 c CB 1.568 44.090 42.510 0.021 0.000 2.081 371 c HN 0.509 nan 8.230 nan 0.000 0.476 372 T N 2.471 117.047 114.554 0.036 0.000 2.815 372 T HA 0.523 4.873 4.350 0.000 0.000 0.289 372 T C -0.332 174.383 174.700 0.026 0.000 1.000 372 T CA -0.266 61.840 62.100 0.011 0.000 0.958 372 T CB 1.092 69.951 68.868 -0.014 0.000 0.944 372 T HN 0.472 nan 8.240 nan 0.000 0.442 373 V N 4.382 124.307 119.914 0.018 0.000 2.472 373 V HA 0.801 4.921 4.120 0.000 0.000 0.290 373 V C 0.317 176.417 176.094 0.010 0.000 1.037 373 V CA -0.752 61.562 62.300 0.023 0.000 0.908 373 V CB 1.136 32.971 31.823 0.021 0.000 0.985 373 V HN 0.784 nan 8.190 nan 0.000 0.454 374 V N 0.191 120.112 119.914 0.013 0.000 3.160 374 V HA 0.638 4.758 4.120 0.000 0.000 0.310 374 V C 0.161 176.259 176.094 0.007 0.000 1.181 374 V CA -0.624 61.678 62.300 0.003 0.000 1.047 374 V CB 2.261 34.080 31.823 -0.006 0.000 1.068 374 V HN 0.608 nan 8.190 nan 0.000 0.441 375 D N 0.229 120.630 120.400 0.001 0.000 2.149 375 D HA 0.115 4.756 4.640 0.000 0.000 0.206 375 D C 0.441 176.743 176.300 0.003 0.000 0.967 375 D CA 1.258 55.259 54.000 0.002 0.000 0.848 375 D CB 0.627 41.425 40.800 -0.003 0.000 0.998 375 D HN 0.791 nan 8.370 nan 0.000 0.474 376 E N -0.324 119.876 120.200 -0.000 0.000 2.263 376 E HA 0.259 4.609 4.350 0.000 0.000 0.264 376 E C 0.502 177.102 176.600 -0.000 0.000 0.923 376 E CA -0.352 56.049 56.400 0.001 0.000 0.802 376 E CB 2.007 31.706 29.700 -0.003 0.000 1.228 376 E HN -0.215 nan 8.360 nan 0.000 0.417 377 T N 1.345 115.901 114.554 0.004 0.000 2.746 377 T HA -0.210 4.141 4.350 0.000 0.000 0.267 377 T C 1.648 176.340 174.700 -0.013 0.000 1.039 377 T CA 1.744 63.843 62.100 -0.002 0.000 1.142 377 T CB -0.172 68.699 68.868 0.004 0.000 0.866 377 T HN 0.519 nan 8.240 nan 0.000 0.444 378 K N 1.367 121.762 120.400 -0.008 0.000 2.211 378 K HA -0.171 4.149 4.320 0.000 0.000 0.204 378 K C 1.456 178.042 176.600 -0.023 0.000 1.047 378 K CA 1.787 58.066 56.287 -0.012 0.000 0.935 378 K CB -0.293 32.205 32.500 -0.003 0.000 0.728 378 K HN 0.148 nan 8.250 nan 0.000 0.452 379 D N 1.219 121.606 120.400 -0.021 0.000 2.221 379 D HA -0.113 4.527 4.640 0.000 0.000 0.204 379 D C 1.780 178.056 176.300 -0.039 0.000 0.982 379 D CA 0.938 54.922 54.000 -0.026 0.000 0.857 379 D CB -0.422 40.366 40.800 -0.020 0.000 0.934 379 D HN 0.336 nan 8.370 nan 0.000 0.475 380 c N 0.355 118.926 118.600 -0.047 0.000 2.435 380 c HA -0.035 4.535 4.570 0.000 0.000 0.279 380 c C 2.789 176.827 174.090 -0.086 0.000 1.321 380 c CA -0.158 56.126 56.329 -0.075 0.000 1.752 380 c CB -0.901 41.553 42.510 -0.092 0.000 1.959 380 c HN 0.356 nan 8.230 nan 0.000 0.500 381 I N 0.866 121.393 120.570 -0.072 0.000 2.127 381 I HA -0.240 3.930 4.170 0.000 0.000 0.241 381 I C 2.334 178.409 176.117 -0.070 0.000 1.075 381 I CA 1.848 63.103 61.300 -0.076 0.000 1.334 381 I CB -0.437 37.526 38.000 -0.063 0.000 1.040 381 I HN 0.295 nan 8.210 nan 0.000 0.405 382 I N 0.596 121.133 120.570 -0.055 0.000 2.226 382 I HA -0.290 3.880 4.170 0.000 0.000 0.245 382 I C 2.473 178.559 176.117 -0.052 0.000 1.100 382 I CA 1.487 62.759 61.300 -0.047 0.000 1.374 382 I CB -0.416 37.562 38.000 -0.036 0.000 1.057 382 I HN 0.176 nan 8.210 nan 0.000 0.413 383 K N 0.604 120.970 120.400 -0.057 0.000 2.209 383 K HA -0.088 4.232 4.320 0.000 0.000 0.204 383 K C 1.962 178.518 176.600 -0.073 0.000 1.048 383 K CA 1.222 57.473 56.287 -0.060 0.000 0.940 383 K CB -0.050 32.413 32.500 -0.060 0.000 0.729 383 K HN 0.382 nan 8.250 nan 0.000 0.451 384 I N 0.308 120.825 120.570 -0.089 0.000 2.876 384 I HA -0.145 4.025 4.170 0.000 0.000 0.264 384 I C 2.162 178.232 176.117 -0.078 0.000 1.204 384 I CA 0.590 61.830 61.300 -0.101 0.000 1.485 384 I CB 0.012 37.933 38.000 -0.132 0.000 1.103 384 I HN 0.141 nan 8.210 nan 0.000 0.446 385 M N 0.234 119.794 119.600 -0.068 0.000 2.156 385 M HA -0.128 4.352 4.480 0.000 0.000 0.264 385 M C 1.657 177.930 176.300 -0.045 0.000 1.067 385 M CA 1.636 56.903 55.300 -0.055 0.000 1.131 385 M CB -0.157 32.414 32.600 -0.049 0.000 1.368 385 M HN -0.020 nan 8.290 nan 0.000 0.416 386 K N 0.362 120.736 120.400 -0.043 0.000 2.569 386 K HA 0.121 4.441 4.320 0.000 0.000 0.193 386 K C 0.962 177.539 176.600 -0.038 0.000 1.026 386 K CA 0.425 56.691 56.287 -0.035 0.000 1.093 386 K CB -0.257 32.224 32.500 -0.032 0.000 0.849 386 K HN 0.552 nan 8.250 nan 0.000 0.509 387 G N 2.802 111.575 108.800 -0.045 0.000 2.200 387 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 387 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 387 G C 0.366 175.238 174.900 -0.047 0.000 0.993 387 G CA 1.023 46.095 45.100 -0.046 0.000 0.701 387 G HN 0.686 nan 8.290 nan 0.000 0.524 388 E N -0.667 119.504 120.200 -0.048 0.000 2.370 388 E HA 0.623 4.973 4.350 0.000 0.000 0.194 388 E C 0.428 176.994 176.600 -0.056 0.000 1.057 388 E CA 0.203 56.576 56.400 -0.045 0.000 1.011 388 E CB 0.370 30.048 29.700 -0.037 0.000 1.132 388 E HN 1.334 nan 8.360 nan 0.000 0.450 389 A N 0.476 123.252 122.820 -0.074 0.000 2.582 389 A HA 0.331 4.651 4.320 0.000 0.000 0.297 389 A C -1.014 176.494 177.584 -0.127 0.000 1.059 389 A CA -0.717 51.258 52.037 -0.105 0.000 0.705 389 A CB 1.528 20.456 19.000 -0.121 0.000 1.279 389 A HN 0.048 nan 8.150 nan 0.000 0.404 390 D N 0.241 120.546 120.400 -0.159 0.000 2.431 390 D HA 0.490 5.130 4.640 0.000 0.000 0.235 390 D C 0.820 176.966 176.300 -0.255 0.000 0.980 390 D CA 1.823 55.727 54.000 -0.159 0.000 0.912 390 D CB 0.772 41.512 40.800 -0.100 0.000 1.056 390 D HN 1.009 nan 8.370 nan 0.000 0.494 391 A N -0.360 122.178 122.820 -0.470 0.000 2.593 391 A HA 0.726 5.047 4.320 0.000 0.000 0.290 391 A C -1.655 175.217 177.584 -1.187 0.000 1.126 391 A CA -0.593 51.013 52.037 -0.718 0.000 0.695 391 A CB 2.060 20.627 19.000 -0.721 0.000 1.290 391 A HN 0.001 nan 8.150 nan 0.000 0.414 392 V N -0.512 118.863 119.914 -0.898 0.000 3.036 392 V HA 0.650 4.770 4.120 0.000 0.000 0.288 392 V C -0.672 175.315 176.094 -0.178 0.000 1.407 392 V CA 0.092 62.014 62.300 -0.629 0.000 0.983 392 V CB 1.814 33.421 31.823 -0.361 0.000 1.128 392 V HN 2.252 nan 8.190 nan 0.000 0.439 393 A N 6.872 129.739 122.820 0.079 0.000 2.320 393 A HA 0.839 5.159 4.320 0.000 0.000 0.287 393 A C -0.734 176.877 177.584 0.045 0.000 1.181 393 A CA -0.225 51.908 52.037 0.162 0.000 0.831 393 A CB 0.158 19.309 19.000 0.252 0.000 1.102 393 A HN 0.904 nan 8.150 nan 0.000 0.513 394 L N 1.808 123.037 121.223 0.009 0.000 2.301 394 L HA 0.480 4.820 4.340 0.000 0.000 0.264 394 L C -0.357 176.405 176.870 -0.180 0.000 1.016 394 L CA -1.210 53.584 54.840 -0.076 0.000 0.821 394 L CB 2.033 44.079 42.059 -0.021 0.000 1.346 394 L HN 0.854 nan 8.230 nan 0.000 0.429 395 D N -0.004 120.257 120.400 -0.232 0.000 2.432 395 D HA 0.201 4.842 4.640 0.000 0.000 0.258 395 D C 1.093 177.513 176.300 0.201 0.000 1.146 395 D CA -0.210 53.710 54.000 -0.133 0.000 1.015 395 D CB 0.953 41.715 40.800 -0.064 0.000 1.107 395 D HN 0.553 nan 8.370 nan 0.000 0.529 396 G N -0.316 108.712 108.800 0.380 0.000 2.529 396 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 396 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 396 G C 1.429 176.621 174.900 0.488 0.000 1.177 396 G CA 1.342 46.816 45.100 0.625 0.000 0.773 396 G HN 0.660 nan 8.290 nan 0.000 0.573 397 G N 0.497 109.505 108.800 0.346 0.000 2.476 397 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 397 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 397 G C 1.650 176.677 174.900 0.211 0.000 1.164 397 G CA 0.928 46.147 45.100 0.197 0.000 0.768 397 G HN 0.319 nan 8.290 nan 0.000 0.560 398 L N 0.576 121.898 121.223 0.166 0.000 2.156 398 L HA 0.039 4.379 4.340 0.000 0.000 0.208 398 L C 3.123 180.061 176.870 0.113 0.000 1.095 398 L CA 0.748 55.654 54.840 0.110 0.000 0.770 398 L CB -0.919 41.170 42.059 0.049 0.000 0.914 398 L HN 0.120 nan 8.230 nan 0.000 0.439 399 V N -0.920 119.102 119.914 0.180 0.000 2.343 399 V HA -0.339 3.781 4.120 0.000 0.000 0.247 399 V C 2.327 178.536 176.094 0.191 0.000 1.051 399 V CA 1.642 64.051 62.300 0.181 0.000 1.036 399 V CB -0.772 31.235 31.823 0.308 0.000 0.654 399 V HN 0.403 nan 8.190 nan 0.000 0.451 400 Y N 1.516 121.925 120.300 0.181 0.000 2.097 400 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 400 Y C 2.668 178.515 175.900 -0.088 0.000 1.152 400 Y CA 2.485 60.689 58.100 0.173 0.000 1.136 400 Y CB -0.635 37.928 38.460 0.171 0.000 0.975 400 Y HN 0.224 nan 8.280 nan 0.000 0.498 401 T N 0.939 115.530 114.554 0.061 0.000 2.684 401 T HA -0.233 4.118 4.350 0.000 0.000 0.267 401 T C 2.116 176.684 174.700 -0.221 0.000 1.036 401 T CA 1.634 63.690 62.100 -0.073 0.000 1.148 401 T CB -0.919 67.981 68.868 0.052 0.000 0.863 401 T HN 0.532 nan 8.240 nan 0.000 0.436 402 A N 1.498 124.222 122.820 -0.160 0.000 1.892 402 A HA 0.013 4.333 4.320 0.000 0.000 0.218 402 A C 2.651 180.052 177.584 -0.306 0.000 1.188 402 A CA 2.100 54.031 52.037 -0.177 0.000 0.631 402 A CB -1.495 17.438 19.000 -0.112 0.000 0.822 402 A HN 0.526 nan 8.150 nan 0.000 0.447 403 G N -0.694 107.801 108.800 -0.508 0.000 2.440 403 G HA2 -0.144 3.817 3.960 0.000 0.000 0.218 403 G HA3 -0.144 3.817 3.960 0.000 0.000 0.218 403 G C 1.502 175.840 174.900 -0.938 0.000 1.154 403 G CA 1.265 45.850 45.100 -0.860 0.000 0.767 403 G HN 0.356 nan 8.290 nan 0.000 0.552 404 V N 0.417 119.725 119.914 -1.010 0.000 2.469 404 V HA -0.191 3.929 4.120 0.000 0.000 0.251 404 V C 2.693 178.617 176.094 -0.284 0.000 1.064 404 V CA 1.545 63.512 62.300 -0.556 0.000 1.066 404 V CB -0.452 31.093 31.823 -0.463 0.000 0.667 404 V HN 0.477 nan 8.190 nan 0.000 0.461 405 c N 0.655 119.098 118.600 -0.261 0.000 2.576 405 c HA 0.420 4.990 4.570 0.000 0.000 0.267 405 c C 1.980 175.996 174.090 -0.123 0.000 1.364 405 c CA 0.384 56.624 56.329 -0.147 0.000 1.723 405 c CB -1.302 41.135 42.510 -0.121 0.000 1.778 405 c HN 0.871 nan 8.230 nan 0.000 0.572 406 G N 0.304 109.015 108.800 -0.149 0.000 2.157 406 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 406 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 406 G C -0.044 174.809 174.900 -0.079 0.000 0.982 406 G CA -0.281 44.766 45.100 -0.088 0.000 0.650 406 G HN 0.508 nan 8.290 nan 0.000 0.527 407 L N 1.214 122.371 121.223 -0.111 0.000 2.292 407 L HA 0.672 5.012 4.340 0.000 0.000 0.284 407 L C 0.889 177.715 176.870 -0.072 0.000 1.065 407 L CA -1.139 53.646 54.840 -0.092 0.000 0.806 407 L CB 1.571 43.565 42.059 -0.108 0.000 1.175 407 L HN 0.201 nan 8.230 nan 0.000 0.431 408 V N 1.262 121.146 119.914 -0.049 0.000 2.667 408 V HA 0.634 4.754 4.120 0.000 0.000 0.308 408 V C -2.446 173.600 176.094 -0.081 0.000 1.048 408 V CA -2.402 59.883 62.300 -0.026 0.000 0.928 408 V CB 1.452 33.275 31.823 -0.001 0.000 1.004 408 V HN 0.558 nan 8.190 nan 0.000 0.444 409 P HA 0.191 nan 4.420 nan 0.000 0.276 409 P C 0.051 177.225 177.300 -0.211 0.000 1.235 409 P CA 0.150 63.085 63.100 -0.274 0.000 0.772 409 P CB 2.199 33.534 31.700 -0.609 0.000 0.871 410 V N 3.619 123.424 119.914 -0.182 0.000 3.359 410 V HA 0.259 4.379 4.120 0.000 0.000 0.245 410 V C 0.570 176.560 176.094 -0.174 0.000 1.247 410 V CA 0.864 63.086 62.300 -0.131 0.000 1.145 410 V CB 0.165 31.951 31.823 -0.063 0.000 0.906 410 V HN 0.456 nan 8.190 nan 0.000 0.464 411 M N -0.098 119.398 119.600 -0.174 0.000 2.531 411 M HA 0.710 5.190 4.480 0.000 0.000 0.286 411 M C -1.081 175.117 176.300 -0.170 0.000 1.232 411 M CA -0.285 54.894 55.300 -0.202 0.000 0.877 411 M CB 2.184 34.781 32.600 -0.004 0.000 1.726 411 M HN 0.080 nan 8.290 nan 0.000 0.463 412 A N 1.151 123.850 122.820 -0.202 0.000 2.498 412 A HA 0.730 5.051 4.320 0.000 0.000 0.298 412 A C -1.150 176.547 177.584 0.189 0.000 1.075 412 A CA -0.735 51.353 52.037 0.084 0.000 0.714 412 A CB 1.534 20.715 19.000 0.301 0.000 1.299 412 A HN 0.830 nan 8.150 nan 0.000 0.407 413 E N 0.855 121.172 120.200 0.195 0.000 2.366 413 E HA 0.413 4.763 4.350 0.000 0.000 0.266 413 E C -0.498 176.006 176.600 -0.160 0.000 1.051 413 E CA -0.207 56.233 56.400 0.067 0.000 0.884 413 E CB 0.893 30.754 29.700 0.269 0.000 1.006 413 E HN 0.437 nan 8.360 nan 0.000 0.417 414 R N 1.821 122.214 120.500 -0.179 0.000 2.494 414 R HA 0.237 4.578 4.340 0.000 0.000 0.305 414 R C -0.219 176.014 176.300 -0.112 0.000 0.959 414 R CA -0.376 55.574 56.100 -0.251 0.000 0.864 414 R CB 0.989 31.219 30.300 -0.116 0.000 1.159 414 R HN 0.718 nan 8.270 nan 0.000 0.446 415 Y N 0.268 120.521 120.300 -0.078 0.000 2.458 415 Y HA -0.008 4.543 4.550 0.000 0.000 0.256 415 Y C 0.857 176.720 175.900 -0.061 0.000 1.159 415 Y CA -0.431 57.623 58.100 -0.077 0.000 1.261 415 Y CB 0.512 38.940 38.460 -0.055 0.000 1.119 415 Y HN 0.665 nan 8.280 nan 0.000 0.524 416 D N -0.626 119.802 120.400 0.046 0.000 2.589 416 D HA -0.041 4.600 4.640 0.000 0.000 0.262 416 D C 0.061 176.361 176.300 0.001 0.000 1.410 416 D CA 0.130 54.142 54.000 0.019 0.000 1.044 416 D CB -0.412 40.382 40.800 -0.010 0.000 1.016 416 D HN -0.119 nan 8.370 nan 0.000 0.349 417 D N -0.678 119.711 120.400 -0.018 0.000 2.198 417 D HA 0.161 4.801 4.640 0.000 0.000 0.245 417 D C 0.449 176.737 176.300 -0.020 0.000 1.079 417 D CA -0.286 53.705 54.000 -0.016 0.000 0.854 417 D CB 1.627 42.415 40.800 -0.019 0.000 1.148 417 D HN -0.006 nan 8.370 nan 0.000 0.456 418 E N 0.861 121.054 120.200 -0.012 0.000 2.147 418 E HA -0.110 4.240 4.350 0.000 0.000 0.199 418 E C 0.473 177.070 176.600 -0.004 0.000 1.005 418 E CA 0.957 57.352 56.400 -0.008 0.000 0.810 418 E CB 0.010 29.712 29.700 0.004 0.000 0.736 418 E HN 0.291 nan 8.360 nan 0.000 0.460 422 S N 2.567 118.332 115.700 0.108 0.000 2.437 422 S HA 0.306 4.777 4.470 0.000 0.000 0.304 422 S C -0.262 174.380 174.600 0.070 0.000 1.167 422 S CA 0.531 58.807 58.200 0.126 0.000 1.106 422 S CB -0.182 63.093 63.200 0.125 0.000 1.099 422 S HN 0.335 nan 8.310 nan 0.000 0.524 426 E N 1.518 121.611 120.200 -0.180 0.000 2.089 426 E HA 0.253 4.603 4.350 0.000 0.000 0.284 426 E C -0.199 176.141 176.600 -0.434 0.000 1.023 426 E CA -0.398 55.867 56.400 -0.224 0.000 0.819 426 E CB 0.555 30.146 29.700 -0.182 0.000 1.076 426 E HN 0.015 nan 8.360 nan 0.000 0.396 427 R N 6.346 126.643 120.500 -0.338 0.000 2.446 427 R HA 0.076 4.416 4.340 0.000 0.000 0.325 427 R C -1.846 174.219 176.300 -0.392 0.000 0.997 427 R CA -1.091 54.774 56.100 -0.392 0.000 1.010 427 R CB 0.104 30.332 30.300 -0.120 0.000 0.946 427 R HN 0.454 nan 8.270 nan 0.000 0.422 428 P HA 0.029 nan 4.420 nan 0.000 0.267 428 P C -1.132 175.968 177.300 -0.333 0.000 1.200 428 P CA -0.143 62.740 63.100 -0.361 0.000 0.772 428 P CB 0.964 32.442 31.700 -0.370 0.000 0.855 429 A N 1.478 124.101 122.820 -0.328 0.000 2.312 429 A HA 0.423 4.744 4.320 0.000 0.000 0.328 429 A C 1.392 178.767 177.584 -0.348 0.000 1.158 429 A CA -0.268 51.528 52.037 -0.401 0.000 0.821 429 A CB 1.121 19.831 19.000 -0.484 0.000 1.170 429 A HN 0.544 nan 8.150 nan 0.000 0.490 430 S N 0.142 115.616 115.700 -0.376 0.000 2.371 430 S HA 0.323 4.793 4.470 0.000 0.000 0.219 430 S C 0.264 174.857 174.600 -0.011 0.000 1.040 430 S CA 1.544 59.666 58.200 -0.131 0.000 0.958 430 S CB -0.277 62.857 63.200 -0.110 0.000 0.860 430 S HN 1.321 nan 8.310 nan 0.000 0.487 431 Y N -2.387 117.790 120.300 -0.204 0.000 2.925 431 Y HA 0.612 5.162 4.550 0.000 0.000 0.349 431 Y C -1.924 173.755 175.900 -0.367 0.000 1.342 431 Y CA -2.242 55.778 58.100 -0.133 0.000 1.093 431 Y CB 0.161 38.697 38.460 0.127 0.000 1.571 431 Y HN -0.058 nan 8.280 nan 0.000 0.438 432 F N 1.565 121.683 119.950 0.280 0.000 2.482 432 F HA 0.793 5.320 4.527 0.000 0.000 0.331 432 F C 0.300 176.322 175.800 0.370 0.000 1.115 432 F CA -0.802 57.281 58.000 0.139 0.000 0.955 432 F CB 2.123 41.110 39.000 -0.022 0.000 1.136 432 F HN 0.812 nan 8.300 nan 0.000 0.452 433 A N 3.711 126.812 122.820 0.467 0.000 2.396 433 A HA 0.596 4.917 4.320 0.000 0.000 0.279 433 A C -0.460 177.322 177.584 0.330 0.000 1.165 433 A CA -0.402 51.894 52.037 0.432 0.000 0.824 433 A CB -0.271 18.951 19.000 0.371 0.000 1.100 433 A HN 0.740 nan 8.150 nan 0.000 0.516 434 V N 0.069 120.157 119.914 0.290 0.000 2.769 434 V HA 0.911 5.031 4.120 0.000 0.000 0.312 434 V C 0.156 176.402 176.094 0.253 0.000 1.061 434 V CA -0.599 61.843 62.300 0.236 0.000 0.931 434 V CB 1.441 33.375 31.823 0.185 0.000 1.010 434 V HN 1.366 nan 8.190 nan 0.000 0.433 435 A N 3.472 126.449 122.820 0.261 0.000 2.260 435 A HA 0.812 5.132 4.320 0.000 0.000 0.314 435 A C -0.399 177.230 177.584 0.076 0.000 1.257 435 A CA -0.547 51.631 52.037 0.234 0.000 0.871 435 A CB 0.862 20.168 19.000 0.509 0.000 1.166 435 A HN 1.171 nan 8.150 nan 0.000 0.522 436 V N 1.535 121.413 119.914 -0.060 0.000 2.667 436 V HA 0.827 4.947 4.120 0.000 0.000 0.308 436 V C 0.511 176.576 176.094 -0.049 0.000 1.048 436 V CA -0.023 62.256 62.300 -0.036 0.000 0.928 436 V CB 1.530 33.294 31.823 -0.098 0.000 1.004 436 V HN 1.245 nan 8.190 nan 0.000 0.444 437 A N 3.952 126.808 122.820 0.059 0.000 2.527 437 A HA 0.788 5.108 4.320 0.000 0.000 0.293 437 A C -0.491 177.198 177.584 0.176 0.000 1.117 437 A CA -0.965 51.114 52.037 0.070 0.000 0.723 437 A CB 1.471 20.506 19.000 0.058 0.000 1.313 437 A HN 0.738 nan 8.150 nan 0.000 0.411 438 R N 0.424 121.002 120.500 0.130 0.000 2.438 438 R HA 0.127 4.467 4.340 0.000 0.000 0.287 438 R C 0.713 177.029 176.300 0.026 0.000 1.077 438 R CA -0.392 55.764 56.100 0.092 0.000 1.034 438 R CB 0.929 31.250 30.300 0.035 0.000 0.993 438 R HN 0.784 nan 8.270 nan 0.000 0.459 439 K N 2.577 122.952 120.400 -0.041 0.000 2.044 439 K HA -0.197 4.123 4.320 0.000 0.000 0.210 439 K C 1.041 177.626 176.600 -0.025 0.000 1.049 439 K CA 2.330 58.597 56.287 -0.033 0.000 0.927 439 K CB -0.229 32.221 32.500 -0.083 0.000 0.713 439 K HN 0.673 nan 8.250 nan 0.000 0.443 440 D N -0.130 120.244 120.400 -0.043 0.000 2.392 440 D HA -0.058 4.582 4.640 0.000 0.000 0.228 440 D C 0.193 176.488 176.300 -0.008 0.000 1.003 440 D CA 0.448 54.432 54.000 -0.026 0.000 0.917 440 D CB -0.427 40.352 40.800 -0.035 0.000 0.890 440 D HN 0.252 nan 8.370 nan 0.000 0.532 441 S N 0.136 115.837 115.700 0.003 0.000 2.687 441 S HA 0.319 4.789 4.470 0.000 0.000 0.283 441 S C 0.173 174.785 174.600 0.021 0.000 1.170 441 S CA -0.988 57.220 58.200 0.013 0.000 1.008 441 S CB 0.960 64.172 63.200 0.019 0.000 1.026 441 S HN 0.369 nan 8.310 nan 0.000 0.541 442 N N 0.513 119.227 118.700 0.024 0.000 2.660 442 N HA 0.331 5.071 4.740 0.000 0.000 0.316 442 N C -0.800 174.733 175.510 0.039 0.000 1.774 442 N CA -0.615 52.453 53.050 0.030 0.000 0.946 442 N CB 1.079 39.581 38.487 0.024 0.000 1.322 442 N HN 0.375 nan 8.380 nan 0.000 0.492 443 V N 1.324 121.266 119.914 0.046 0.000 2.881 443 V HA 0.592 4.713 4.120 0.000 0.000 0.316 443 V C -1.032 175.111 176.094 0.081 0.000 1.070 443 V CA -0.493 61.840 62.300 0.056 0.000 0.976 443 V CB 1.881 33.733 31.823 0.048 0.000 1.038 443 V HN 0.752 nan 8.190 nan 0.000 0.446 444 N N 2.566 121.327 118.700 0.101 0.000 3.277 444 N HA 0.117 4.857 4.740 0.000 0.000 0.278 444 N C 0.433 176.064 175.510 0.200 0.000 1.544 444 N CA -0.790 52.357 53.050 0.162 0.000 0.869 444 N CB 0.599 39.178 38.487 0.153 0.000 1.584 444 N HN 0.685 nan 8.380 nan 0.000 0.564 445 W N 0.851 122.214 121.300 0.105 0.000 2.387 445 W HA -0.048 4.612 4.660 0.000 0.000 0.272 445 W C 0.794 177.386 176.519 0.121 0.000 1.224 445 W CA 1.373 58.795 57.345 0.128 0.000 1.210 445 W CB -0.256 29.269 29.460 0.108 0.000 1.125 445 W HN 0.656 nan 8.180 nan 0.000 0.572 446 N N -0.272 118.543 118.700 0.191 0.000 2.290 446 N HA -0.137 4.603 4.740 0.000 0.000 0.179 446 N C 0.951 176.487 175.510 0.043 0.000 1.016 446 N CA 1.180 54.300 53.050 0.117 0.000 0.871 446 N CB -0.334 38.226 38.487 0.123 0.000 0.987 446 N HN 0.298 nan 8.380 nan 0.000 0.431 447 N N 0.730 119.453 118.700 0.038 0.000 2.320 447 N HA 0.073 4.814 4.740 0.000 0.000 0.237 447 N C 0.833 176.348 175.510 0.008 0.000 1.129 447 N CA -0.170 52.888 53.050 0.013 0.000 0.854 447 N CB 0.360 38.862 38.487 0.024 0.000 1.083 447 N HN 0.004 nan 8.380 nan 0.000 0.504 448 L N 1.123 122.344 121.223 -0.004 0.000 2.201 448 L HA 0.040 4.381 4.340 0.000 0.000 0.212 448 L C 0.968 177.898 176.870 0.099 0.000 1.105 448 L CA 1.303 56.174 54.840 0.052 0.000 0.775 448 L CB -0.470 41.533 42.059 -0.095 0.000 0.913 448 L HN 0.200 nan 8.230 nan 0.000 0.440 449 K N -0.757 119.574 120.400 -0.115 0.000 2.401 449 K HA 0.284 4.604 4.320 0.000 0.000 0.278 449 K C 1.081 177.542 176.600 -0.232 0.000 1.018 449 K CA 0.768 56.723 56.287 -0.553 0.000 0.981 449 K CB 0.104 32.085 32.500 -0.864 0.000 0.933 449 K HN 0.335 nan 8.250 nan 0.000 0.477 450 G N 2.672 111.371 108.800 -0.168 0.000 2.205 450 G HA2 -0.218 3.742 3.960 0.000 0.000 0.261 450 G HA3 -0.218 3.742 3.960 0.000 0.000 0.261 450 G C 0.035 174.997 174.900 0.102 0.000 0.980 450 G CA 0.133 45.221 45.100 -0.020 0.000 0.632 450 G HN 0.542 nan 8.290 nan 0.000 0.533 451 K N 0.415 120.934 120.400 0.198 0.000 2.155 451 K HA 0.488 4.808 4.320 0.000 0.000 0.237 451 K C 0.528 177.283 176.600 0.259 0.000 1.040 451 K CA -0.260 56.149 56.287 0.203 0.000 0.912 451 K CB 0.464 33.080 32.500 0.194 0.000 1.137 451 K HN 0.304 nan 8.250 nan 0.000 0.498 452 K N 1.079 121.544 120.400 0.109 0.000 2.213 452 K HA 0.213 4.533 4.320 0.000 0.000 0.270 452 K C -0.131 176.378 176.600 -0.152 0.000 1.002 452 K CA -0.398 55.907 56.287 0.028 0.000 0.868 452 K CB 1.291 33.799 32.500 0.012 0.000 1.093 452 K HN 0.621 nan 8.250 nan 0.000 0.454 453 S N 0.599 116.105 115.700 -0.325 0.000 2.638 453 S HA 0.528 4.998 4.470 0.000 0.000 0.298 453 S C -0.388 174.013 174.600 -0.330 0.000 1.111 453 S CA -0.853 57.002 58.200 -0.575 0.000 1.027 453 S CB 1.147 63.616 63.200 -1.219 0.000 1.064 453 S HN 0.608 nan 8.310 nan 0.000 0.525 454 c N 2.915 121.236 118.600 -0.465 0.000 2.407 454 c HA 0.547 5.117 4.570 0.000 0.000 0.328 454 c C -0.275 173.644 174.090 -0.285 0.000 1.137 454 c CA -0.614 55.543 56.329 -0.287 0.000 1.390 454 c CB -0.892 41.417 42.510 -0.336 0.000 1.989 454 c HN 0.879 nan 8.230 nan 0.000 0.432 455 H N 1.238 120.332 119.070 0.039 0.000 2.499 455 H HA 0.242 4.798 4.556 0.000 0.000 0.340 455 H C 1.164 176.493 175.328 0.002 0.000 1.148 455 H CA -0.000 56.126 56.048 0.130 0.000 1.215 455 H CB 1.831 31.750 29.762 0.262 0.000 1.529 455 H HN 0.663 nan 8.280 nan 0.000 0.510 456 T N 0.082 114.652 114.554 0.026 0.000 2.788 456 T HA 0.136 4.486 4.350 0.000 0.000 0.268 456 T C 0.819 175.358 174.700 -0.268 0.000 1.044 456 T CA 0.724 62.671 62.100 -0.255 0.000 1.139 456 T CB 0.158 68.720 68.868 -0.509 0.000 0.867 456 T HN 0.776 nan 8.240 nan 0.000 0.454 457 A N -0.599 122.185 122.820 -0.059 0.000 2.555 457 A HA 0.513 4.833 4.320 0.000 0.000 0.299 457 A C -0.821 176.721 177.584 -0.069 0.000 0.962 457 A CA -0.791 51.232 52.037 -0.024 0.000 0.646 457 A CB 0.341 19.332 19.000 -0.014 0.000 1.327 457 A HN 0.323 nan 8.150 nan 0.000 0.428 458 V N 1.253 121.000 119.914 -0.278 0.000 2.740 458 V HA 0.474 4.595 4.120 0.000 0.000 0.303 458 V C 1.792 177.557 176.094 -0.548 0.000 1.054 458 V CA 1.856 63.673 62.300 -0.804 0.000 1.106 458 V CB 0.770 32.007 31.823 -0.978 0.000 0.957 458 V HN 2.726 nan 8.190 nan 0.000 0.486 459 G N 3.721 112.103 108.800 -0.696 0.000 2.234 459 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 459 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 459 G C 0.348 175.280 174.900 0.053 0.000 0.987 459 G CA 0.368 45.363 45.100 -0.175 0.000 0.625 459 G HN 0.639 nan 8.290 nan 0.000 0.532 460 R N 0.769 121.318 120.500 0.082 0.000 2.539 460 R HA 0.607 4.947 4.340 0.000 0.000 0.275 460 R C 1.939 178.376 176.300 0.229 0.000 1.077 460 R CA 0.803 56.979 56.100 0.126 0.000 1.097 460 R CB 0.348 30.667 30.300 0.031 0.000 1.018 460 R HN 0.166 nan 8.270 nan 0.000 0.483 461 T N 1.450 116.157 114.554 0.255 0.000 2.595 461 T HA -0.221 4.129 4.350 0.000 0.000 0.264 461 T C 1.684 176.586 174.700 0.337 0.000 1.058 461 T CA 1.886 64.185 62.100 0.332 0.000 1.166 461 T CB -0.279 68.840 68.868 0.419 0.000 0.863 461 T HN 0.695 nan 8.240 nan 0.000 0.415 462 A N 1.256 124.299 122.820 0.371 0.000 1.855 462 A HA 0.192 4.512 4.320 0.000 0.000 0.215 462 A C 2.557 180.312 177.584 0.285 0.000 1.191 462 A CA 1.699 53.966 52.037 0.382 0.000 0.613 462 A CB -1.221 18.047 19.000 0.446 0.000 0.829 462 A HN 0.531 nan 8.150 nan 0.000 0.442 463 G N -3.356 105.574 108.800 0.218 0.000 2.813 463 G HA2 0.059 4.019 3.960 0.000 0.000 0.209 463 G HA3 0.059 4.019 3.960 0.000 0.000 0.209 463 G C 1.058 176.197 174.900 0.398 0.000 1.150 463 G CA 0.849 46.109 45.100 0.267 0.000 0.785 463 G HN 0.649 nan 8.290 nan 0.000 0.535 464 W N -0.821 120.516 121.300 0.060 0.000 5.070 464 W HA 0.044 4.704 4.660 0.000 0.000 0.176 464 W C 1.518 177.960 176.519 -0.128 0.000 1.077 464 W CA 0.365 57.693 57.345 -0.028 0.000 1.880 464 W CB -0.124 29.301 29.460 -0.058 0.000 0.615 464 W HN -0.056 nan 8.180 nan 0.000 1.044 465 V N 2.893 122.883 119.914 0.126 0.000 2.255 465 V HA -0.342 3.779 4.120 0.000 0.000 0.247 465 V C 2.232 178.231 176.094 -0.158 0.000 1.051 465 V CA 2.497 64.786 62.300 -0.019 0.000 1.018 465 V CB -0.996 30.893 31.823 0.111 0.000 0.641 465 V HN 0.117 nan 8.190 nan 0.000 0.445 466 I N 0.448 120.998 120.570 -0.033 0.000 2.202 466 I HA -0.111 4.059 4.170 0.000 0.000 0.242 466 I C 0.102 176.134 176.117 -0.142 0.000 1.091 466 I CA 1.427 62.710 61.300 -0.029 0.000 1.368 466 I CB -1.655 36.430 38.000 0.141 0.000 1.058 466 I HN 0.375 nan 8.210 nan 0.000 0.410 467 P HA -0.166 nan 4.420 nan 0.000 0.213 467 P C 1.736 178.762 177.300 -0.457 0.000 1.170 467 P CA 1.728 64.563 63.100 -0.442 0.000 0.893 467 P CB -0.147 30.848 31.700 -1.176 0.000 0.784 468 M N -0.467 118.692 119.600 -0.736 0.000 2.213 468 M HA 0.003 4.484 4.480 0.000 0.000 0.263 468 M C 2.470 178.447 176.300 -0.538 0.000 1.062 468 M CA 1.639 56.369 55.300 -0.950 0.000 1.105 468 M CB -2.527 28.850 32.600 -2.038 0.000 1.385 468 M HN 0.008 nan 8.290 nan 0.000 0.417 469 G N -0.039 108.511 108.800 -0.416 0.000 2.432 469 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 469 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 469 G C 1.617 176.477 174.900 -0.066 0.000 1.135 469 G CA 0.516 45.499 45.100 -0.194 0.000 0.767 469 G HN 0.375 nan 8.290 nan 0.000 0.550 470 L N 0.512 121.698 121.223 -0.063 0.000 2.095 470 L HA 0.258 4.598 4.340 0.000 0.000 0.204 470 L C 2.676 179.604 176.870 0.097 0.000 1.080 470 L CA 1.009 55.876 54.840 0.044 0.000 0.759 470 L CB -0.279 41.851 42.059 0.118 0.000 0.914 470 L HN 0.212 nan 8.230 nan 0.000 0.439 471 I N -1.191 119.391 120.570 0.021 0.000 2.286 471 I HA -0.323 3.848 4.170 0.000 0.000 0.248 471 I C 2.461 178.580 176.117 0.002 0.000 1.115 471 I CA 1.376 62.625 61.300 -0.086 0.000 1.392 471 I CB -0.390 37.340 38.000 -0.450 0.000 1.065 471 I HN 0.418 nan 8.210 nan 0.000 0.418 472 H N 1.038 120.128 119.070 0.032 0.000 2.357 472 H HA -0.183 4.373 4.556 0.000 0.000 0.301 472 H C 1.968 177.311 175.328 0.026 0.000 1.082 472 H CA 2.244 58.333 56.048 0.067 0.000 1.342 472 H CB -0.158 29.684 29.762 0.135 0.000 1.389 472 H HN 0.238 nan 8.280 nan 0.000 0.511 473 N N 0.015 118.647 118.700 -0.114 0.000 2.084 473 N HA -0.173 4.568 4.740 0.000 0.000 0.190 473 N C 2.001 177.442 175.510 -0.114 0.000 1.030 473 N CA 1.756 54.718 53.050 -0.147 0.000 0.849 473 N CB -0.145 38.322 38.487 -0.034 0.000 1.012 473 N HN 0.566 nan 8.380 nan 0.000 0.423 474 R N -1.756 118.729 120.500 -0.024 0.000 2.240 474 R HA 0.159 4.500 4.340 0.000 0.000 0.203 474 R C 0.808 177.112 176.300 0.008 0.000 1.011 474 R CA 1.291 57.406 56.100 0.024 0.000 1.007 474 R CB -0.007 30.370 30.300 0.129 0.000 0.911 474 R HN 0.058 nan 8.270 nan 0.000 0.468 475 T N -1.123 113.413 114.554 -0.031 0.000 2.999 475 T HA 0.260 4.610 4.350 0.000 0.000 0.247 475 T C 1.134 175.791 174.700 -0.071 0.000 1.012 475 T CA 0.527 62.623 62.100 -0.008 0.000 1.048 475 T CB 0.861 69.775 68.868 0.075 0.000 1.020 475 T HN 0.522 nan 8.240 nan 0.000 0.478 476 G N 1.653 110.324 108.800 -0.216 0.000 2.176 476 G HA2 -0.247 3.714 3.960 0.000 0.000 0.253 476 G HA3 -0.247 3.714 3.960 0.000 0.000 0.253 476 G C 0.420 175.282 174.900 -0.063 0.000 0.979 476 G CA 0.557 45.496 45.100 -0.269 0.000 0.641 476 G HN 0.677 nan 8.290 nan 0.000 0.530 477 T N -1.112 113.453 114.554 0.018 0.000 2.882 477 T HA 0.460 4.810 4.350 0.000 0.000 0.287 477 T C 1.126 175.837 174.700 0.019 0.000 1.014 477 T CA 0.555 62.678 62.100 0.038 0.000 1.049 477 T CB 1.118 70.008 68.868 0.037 0.000 1.001 477 T HN 0.529 nan 8.240 nan 0.000 0.525 478 c N 3.489 121.936 118.600 -0.256 0.000 3.642 478 c HA 0.401 4.972 4.570 0.000 0.000 0.305 478 c C 1.158 174.706 174.090 -0.903 0.000 1.492 478 c CA -0.732 55.159 56.329 -0.731 0.000 1.809 478 c CB -0.953 41.309 42.510 -0.414 0.000 2.639 478 c HN 0.832 nan 8.230 nan 0.000 0.672 479 N N 1.228 119.642 118.700 -0.476 0.000 3.303 479 N HA 0.103 4.843 4.740 0.000 0.000 0.304 479 N C 0.648 176.089 175.510 -0.116 0.000 1.302 479 N CA 0.019 52.924 53.050 -0.242 0.000 1.213 479 N CB -0.190 38.242 38.487 -0.092 0.000 1.481 479 N HN 0.332 nan 8.380 nan 0.000 0.546 480 F N 0.109 120.092 119.950 0.055 0.000 2.161 480 F HA -0.157 4.371 4.527 0.001 0.000 0.300 480 F C 2.265 178.159 175.800 0.157 0.000 1.089 480 F CA 0.657 58.679 58.000 0.037 0.000 1.282 480 F CB -0.330 38.644 39.000 -0.044 0.000 1.010 480 F HN 0.287 nan 8.300 nan 0.000 0.485 481 D N 0.147 120.747 120.400 0.333 0.000 2.310 481 D HA -0.116 4.524 4.640 0.000 0.000 0.212 481 D C 1.177 177.609 176.300 0.219 0.000 0.965 481 D CA 0.867 55.038 54.000 0.285 0.000 0.879 481 D CB 0.044 40.971 40.800 0.211 0.000 0.921 481 D HN 0.464 nan 8.370 nan 0.000 0.510 482 E N -1.402 118.896 120.200 0.164 0.000 2.526 482 E HA -0.015 4.335 4.350 0.000 0.000 0.208 482 E C 0.873 177.508 176.600 0.060 0.000 0.997 482 E CA -0.341 56.120 56.400 0.101 0.000 0.961 482 E CB 0.378 30.104 29.700 0.043 0.000 1.030 482 E HN 0.252 nan 8.360 nan 0.000 0.483 483 Y N 0.604 120.873 120.300 -0.051 0.000 2.153 483 Y HA -0.058 4.493 4.550 0.000 0.000 0.289 483 Y C 0.410 176.140 175.900 -0.283 0.000 1.127 483 Y CA 1.103 59.057 58.100 -0.243 0.000 1.131 483 Y CB 0.261 38.460 38.460 -0.435 0.000 0.995 483 Y HN -0.176 nan 8.280 nan 0.000 0.505 484 F N 0.118 120.242 119.950 0.291 0.000 2.375 484 F HA 0.170 4.697 4.527 0.001 0.000 0.333 484 F C 1.801 177.667 175.800 0.110 0.000 1.104 484 F CA 0.061 58.181 58.000 0.199 0.000 1.149 484 F CB 0.953 40.110 39.000 0.262 0.000 1.190 484 F HN -0.013 nan 8.300 nan 0.000 0.533 485 S N 0.162 116.014 115.700 0.253 0.000 2.368 485 S HA -0.004 4.466 4.470 0.000 0.000 0.224 485 S C 0.290 174.990 174.600 0.167 0.000 1.029 485 S CA 0.903 59.192 58.200 0.148 0.000 0.988 485 S CB -0.202 63.059 63.200 0.102 0.000 0.838 485 S HN 0.744 nan 8.310 nan 0.000 0.462 486 E N -1.344 118.975 120.200 0.198 0.000 2.460 486 E HA 0.663 5.014 4.350 0.000 0.000 0.277 486 E C -0.725 175.974 176.600 0.166 0.000 1.010 486 E CA -0.723 55.775 56.400 0.163 0.000 0.838 486 E CB 1.951 31.717 29.700 0.110 0.000 1.448 486 E HN 0.464 nan 8.360 nan 0.000 0.462 487 G N -0.385 108.494 108.800 0.131 0.000 2.347 487 G HA2 0.265 4.225 3.960 0.000 0.000 0.303 487 G HA3 0.265 4.225 3.960 0.000 0.000 0.303 487 G C -1.849 173.140 174.900 0.148 0.000 1.481 487 G CA -0.584 44.577 45.100 0.103 0.000 0.914 487 G HN 0.563 nan 8.290 nan 0.000 0.638 488 c N 1.017 119.715 118.600 0.163 0.000 2.301 488 c HA 0.885 5.456 4.570 0.000 0.000 0.323 488 c C 0.567 174.803 174.090 0.243 0.000 1.265 488 c CA 0.512 56.960 56.329 0.198 0.000 1.503 488 c CB -0.353 42.313 42.510 0.261 0.000 2.195 488 c HN 1.861 nan 8.230 nan 0.000 0.477 489 A N 7.918 130.845 122.820 0.178 0.000 2.763 489 A HA 0.635 4.955 4.320 0.000 0.000 0.325 489 A C -2.768 174.845 177.584 0.048 0.000 1.209 489 A CA -1.101 51.011 52.037 0.126 0.000 0.764 489 A CB 0.275 19.273 19.000 -0.004 0.000 1.120 489 A HN 0.707 nan 8.150 nan 0.000 0.463 490 P HA 0.160 nan 4.420 nan 0.000 0.261 490 P C 1.201 178.514 177.300 0.021 0.000 1.165 490 P CA 2.542 65.717 63.100 0.124 0.000 0.759 490 P CB 0.589 32.502 31.700 0.356 0.000 0.772 491 G N 1.267 110.052 108.800 -0.025 0.000 2.176 491 G HA2 -0.194 3.766 3.960 0.000 0.000 0.232 491 G HA3 -0.194 3.766 3.960 0.000 0.000 0.232 491 G C 0.344 175.163 174.900 -0.136 0.000 0.986 491 G CA -0.139 44.908 45.100 -0.088 0.000 0.643 491 G HN 0.565 nan 8.290 nan 0.000 0.522 492 S N 1.128 116.763 115.700 -0.109 0.000 2.672 492 S HA 0.627 5.097 4.470 0.000 0.000 0.276 492 S C -2.265 172.309 174.600 -0.044 0.000 1.207 492 S CA -0.997 57.143 58.200 -0.099 0.000 1.002 492 S CB 1.489 64.653 63.200 -0.059 0.000 0.998 492 S HN 0.141 nan 8.310 nan 0.000 0.542 493 P HA 0.100 nan 4.420 nan 0.000 0.261 493 P C -1.949 175.353 177.300 0.004 0.000 1.183 493 P CA -0.777 62.319 63.100 -0.007 0.000 0.761 493 P CB 0.015 31.720 31.700 0.008 0.000 0.785 494 P HA -0.242 nan 4.420 nan 0.000 0.222 494 P C 0.014 177.322 177.300 0.014 0.000 1.157 494 P CA 1.694 64.796 63.100 0.004 0.000 0.905 494 P CB -0.088 31.611 31.700 -0.002 0.000 0.792 495 N N -0.198 118.512 118.700 0.017 0.000 2.955 495 N HA 0.220 4.960 4.740 0.000 0.000 0.242 495 N C -0.528 175.003 175.510 0.035 0.000 1.123 495 N CA 0.149 53.214 53.050 0.024 0.000 0.949 495 N CB 0.413 38.911 38.487 0.019 0.000 1.214 495 N HN 0.140 nan 8.380 nan 0.000 0.504 496 S N -0.279 115.449 115.700 0.047 0.000 2.547 496 S HA 0.393 4.863 4.470 0.000 0.000 0.270 496 S C 0.850 175.500 174.600 0.084 0.000 1.150 496 S CA -0.912 57.327 58.200 0.066 0.000 0.850 496 S CB 2.241 65.483 63.200 0.071 0.000 1.118 496 S HN 0.323 nan 8.310 nan 0.000 0.461 497 R N 0.536 121.098 120.500 0.103 0.000 2.117 497 R HA -0.045 4.295 4.340 0.000 0.000 0.243 497 R C 1.322 177.709 176.300 0.145 0.000 1.143 497 R CA 1.677 57.851 56.100 0.123 0.000 0.968 497 R CB -0.842 29.546 30.300 0.146 0.000 0.863 497 R HN 0.643 nan 8.270 nan 0.000 0.444 498 L N -0.086 121.235 121.223 0.163 0.000 2.700 498 L HA -0.097 4.243 4.340 0.000 0.000 0.240 498 L C 1.340 178.283 176.870 0.123 0.000 1.162 498 L CA 0.181 55.122 54.840 0.169 0.000 0.874 498 L CB -0.023 42.150 42.059 0.190 0.000 1.001 498 L HN 0.339 nan 8.230 nan 0.000 0.447 499 c N -1.823 116.837 118.600 0.100 0.000 3.545 499 c HA 0.046 4.616 4.570 0.000 0.000 0.368 499 c C 2.445 176.581 174.090 0.076 0.000 1.400 499 c CA -0.405 55.970 56.329 0.078 0.000 1.848 499 c CB 0.281 42.821 42.510 0.050 0.000 2.576 499 c HN 0.489 nan 8.230 nan 0.000 0.683 500 Q N 0.567 120.416 119.800 0.082 0.000 2.135 500 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 500 Q C 1.885 177.934 176.000 0.082 0.000 0.981 500 Q CA 1.159 57.005 55.803 0.072 0.000 0.856 500 Q CB -0.077 28.705 28.738 0.074 0.000 0.902 500 Q HN 0.495 nan 8.270 nan 0.000 0.425 501 L N -0.021 121.268 121.223 0.111 0.000 2.313 501 L HA -0.014 4.327 4.340 0.000 0.000 0.214 501 L C 0.855 177.852 176.870 0.213 0.000 1.119 501 L CA 0.403 55.334 54.840 0.151 0.000 0.809 501 L CB -0.494 41.649 42.059 0.141 0.000 0.933 501 L HN 0.268 nan 8.230 nan 0.000 0.449 502 c N 0.853 119.547 118.600 0.156 0.000 2.662 502 c HA 0.173 4.743 4.570 0.000 0.000 0.420 502 c C 1.173 175.216 174.090 -0.078 0.000 1.314 502 c CA -0.772 55.613 56.329 0.092 0.000 1.963 502 c CB 0.568 43.122 42.510 0.074 0.000 2.686 502 c HN 0.387 nan 8.230 nan 0.000 0.609 503 Q N 1.033 120.646 119.800 -0.311 0.000 2.448 503 Q HA 0.626 4.966 4.340 0.000 0.000 0.192 503 Q C 0.669 176.551 176.000 -0.198 0.000 1.001 503 Q CA -0.267 55.355 55.803 -0.301 0.000 1.018 503 Q CB 0.625 29.049 28.738 -0.523 0.000 1.290 503 Q HN 0.899 nan 8.270 nan 0.000 0.517 504 G N -0.324 108.383 108.800 -0.155 0.000 3.341 504 G HA2 0.267 4.227 3.960 0.000 0.000 0.177 504 G HA3 0.267 4.227 3.960 0.000 0.000 0.177 504 G C 0.419 175.267 174.900 -0.087 0.000 1.236 504 G CA 0.267 45.311 45.100 -0.093 0.000 0.888 504 G HN 0.519 nan 8.290 nan 0.000 0.644 505 S N -1.732 113.931 115.700 -0.061 0.000 2.503 505 S HA 0.376 4.846 4.470 0.000 0.000 0.215 505 S C 1.821 176.379 174.600 -0.070 0.000 1.003 505 S CA 1.075 59.239 58.200 -0.061 0.000 0.910 505 S CB 0.607 63.751 63.200 -0.093 0.000 0.790 505 S HN 2.276 nan 8.310 nan 0.000 0.514 506 G N 0.910 109.669 108.800 -0.068 0.000 2.253 506 G HA2 -0.161 3.799 3.960 0.000 0.000 0.251 506 G HA3 -0.161 3.799 3.960 0.000 0.000 0.251 506 G C 0.564 175.434 174.900 -0.051 0.000 0.998 506 G CA 0.004 45.070 45.100 -0.058 0.000 0.621 506 G HN 1.055 nan 8.290 nan 0.000 0.524 507 G N 0.106 108.869 108.800 -0.062 0.000 2.588 507 G HA2 0.542 4.502 3.960 0.000 0.000 0.278 507 G HA3 0.542 4.502 3.960 0.000 0.000 0.278 507 G C 1.470 176.340 174.900 -0.051 0.000 1.307 507 G CA 0.024 45.087 45.100 -0.061 0.000 1.016 507 G HN 0.453 nan 8.290 nan 0.000 0.503 508 I N 0.711 121.253 120.570 -0.046 0.000 2.053 508 I HA -0.088 4.083 4.170 0.000 0.000 0.227 508 I C -1.014 175.082 176.117 -0.035 0.000 1.017 508 I CA 1.077 62.356 61.300 -0.036 0.000 1.315 508 I CB -2.984 34.997 38.000 -0.032 0.000 1.036 508 I HN 0.230 nan 8.210 nan 0.000 0.386 509 P HA 0.083 nan 4.420 nan 0.000 0.268 509 P C -1.935 175.345 177.300 -0.033 0.000 1.282 509 P CA -1.072 62.011 63.100 -0.029 0.000 0.880 509 P CB 0.337 32.023 31.700 -0.025 0.000 0.971 510 P HA -0.232 nan 4.420 nan 0.000 0.217 510 P C 0.330 177.612 177.300 -0.029 0.000 1.162 510 P CA 1.371 64.451 63.100 -0.033 0.000 0.901 510 P CB -0.103 31.580 31.700 -0.028 0.000 0.793 511 E N -1.442 118.748 120.200 -0.017 0.000 2.513 511 E HA -0.153 4.197 4.350 0.000 0.000 0.257 511 E C -0.328 176.261 176.600 -0.017 0.000 1.098 511 E CA 0.243 56.639 56.400 -0.007 0.000 0.752 511 E CB -1.421 28.295 29.700 0.026 0.000 1.324 511 E HN 0.484 nan 8.360 nan 0.000 0.403 512 K N -0.712 119.674 120.400 -0.023 0.000 2.436 512 K HA 0.065 4.385 4.320 0.000 0.000 0.275 512 K C 0.896 177.489 176.600 -0.013 0.000 0.999 512 K CA 0.574 56.846 56.287 -0.026 0.000 0.980 512 K CB 0.844 33.331 32.500 -0.021 0.000 0.919 512 K HN 0.472 nan 8.250 nan 0.000 0.484 513 c N 1.779 120.379 118.600 -0.001 0.000 4.400 513 c HA -0.152 4.419 4.570 0.000 0.000 0.275 513 c C 0.573 174.661 174.090 -0.003 0.000 1.391 513 c CA 0.273 56.612 56.329 0.017 0.000 1.816 513 c CB -2.093 40.425 42.510 0.014 0.000 1.404 513 c HN 0.627 nan 8.230 nan 0.000 0.754 514 V N 1.583 121.480 119.914 -0.029 0.000 2.614 514 V HA 0.563 4.683 4.120 0.000 0.000 0.291 514 V C 1.052 177.060 176.094 -0.143 0.000 1.049 514 V CA 0.766 63.015 62.300 -0.085 0.000 1.038 514 V CB 1.654 33.415 31.823 -0.103 0.000 0.980 514 V HN 0.878 nan 8.190 nan 0.000 0.481 515 A N 5.758 128.468 122.820 -0.183 0.000 3.063 515 A HA 0.611 4.931 4.320 0.000 0.000 0.263 515 A C 0.432 177.475 177.584 -0.902 0.000 1.736 515 A CA 0.512 52.393 52.037 -0.261 0.000 1.408 515 A CB -0.945 18.034 19.000 -0.035 0.000 1.108 515 A HN 1.366 nan 8.150 nan 0.000 0.621 516 S N -1.641 113.283 115.700 -1.294 0.000 2.615 516 S HA 0.381 4.851 4.470 0.000 0.000 0.269 516 S C 0.615 174.669 174.600 -0.910 0.000 1.161 516 S CA 0.097 57.559 58.200 -1.229 0.000 0.817 516 S CB 0.662 63.417 63.200 -0.743 0.000 1.131 516 S HN 0.263 nan 8.310 nan 0.000 0.467 517 S N 0.323 115.729 115.700 -0.489 0.000 2.465 517 S HA -0.120 4.351 4.470 0.000 0.000 0.241 517 S C 1.231 175.874 174.600 0.071 0.000 1.000 517 S CA 1.500 59.669 58.200 -0.053 0.000 0.964 517 S CB -0.833 62.390 63.200 0.038 0.000 0.763 517 S HN 0.767 nan 8.310 nan 0.000 0.512 518 H N 0.337 119.332 119.070 -0.125 0.000 2.462 518 H HA 0.063 4.619 4.556 0.000 0.000 0.292 518 H C 1.063 176.347 175.328 -0.074 0.000 1.049 518 H CA 0.525 56.522 56.048 -0.085 0.000 1.334 518 H CB 0.128 29.831 29.762 -0.099 0.000 1.404 518 H HN 0.260 nan 8.280 nan 0.000 0.544 519 E N 1.912 122.134 120.200 0.036 0.000 2.129 519 E HA 0.016 4.367 4.350 0.000 0.000 0.283 519 E C 0.583 177.224 176.600 0.067 0.000 1.080 519 E CA -0.212 56.205 56.400 0.027 0.000 0.867 519 E CB 0.543 30.271 29.700 0.047 0.000 1.056 519 E HN 0.120 nan 8.360 nan 0.000 0.404 520 K N 3.426 123.798 120.400 -0.046 0.000 2.089 520 K HA -0.220 4.100 4.320 0.000 0.000 0.210 520 K C 0.858 177.530 176.600 0.120 0.000 1.048 520 K CA 1.633 57.890 56.287 -0.051 0.000 0.926 520 K CB -0.224 32.114 32.500 -0.270 0.000 0.714 520 K HN 0.688 nan 8.250 nan 0.000 0.448 521 Y N -0.332 119.962 120.300 -0.011 0.000 2.477 521 Y HA 0.022 4.572 4.550 0.000 0.000 0.303 521 Y C 0.629 176.546 175.900 0.028 0.000 1.202 521 Y CA -1.218 56.860 58.100 -0.037 0.000 1.282 521 Y CB -0.050 38.385 38.460 -0.042 0.000 1.071 521 Y HN -0.042 nan 8.280 nan 0.000 0.510 522 F N 1.401 121.401 119.950 0.083 0.000 2.418 522 F HA 0.496 5.023 4.527 0.000 0.000 0.341 522 F C 0.880 176.677 175.800 -0.005 0.000 1.120 522 F CA 0.588 58.601 58.000 0.022 0.000 1.232 522 F CB 0.329 39.328 39.000 -0.002 0.000 1.175 522 F HN 0.231 nan 8.300 nan 0.000 0.569 523 G N 4.289 112.427 108.800 -1.102 0.000 2.796 523 G HA2 -0.348 3.612 3.960 0.000 0.000 0.226 523 G HA3 -0.348 3.612 3.960 0.000 0.000 0.226 523 G C -0.091 174.555 174.900 -0.423 0.000 1.381 523 G CA 0.124 44.730 45.100 -0.823 0.000 0.867 523 G HN 0.772 nan 8.290 nan 0.000 0.552 524 Y N 0.194 120.366 120.300 -0.212 0.000 2.070 524 Y HA -0.089 4.461 4.550 0.000 0.000 0.279 524 Y C 3.520 179.357 175.900 -0.105 0.000 1.134 524 Y CA 2.629 60.636 58.100 -0.155 0.000 1.113 524 Y CB -1.136 37.228 38.460 -0.161 0.000 0.981 524 Y HN 0.609 nan 8.280 nan 0.000 0.487 525 T N -0.431 114.206 114.554 0.138 0.000 2.737 525 T HA -0.205 4.145 4.350 0.000 0.000 0.269 525 T C 2.154 176.898 174.700 0.073 0.000 1.040 525 T CA 1.464 63.658 62.100 0.158 0.000 1.142 525 T CB -0.967 68.029 68.868 0.214 0.000 0.861 525 T HN 0.621 nan 8.240 nan 0.000 0.456 526 G N 0.784 109.592 108.800 0.014 0.000 2.394 526 G HA2 0.034 3.994 3.960 0.000 0.000 0.215 526 G HA3 0.034 3.994 3.960 0.000 0.000 0.215 526 G C 1.820 176.637 174.900 -0.138 0.000 1.165 526 G CA 0.765 45.852 45.100 -0.022 0.000 0.784 526 G HN 0.574 nan 8.290 nan 0.000 0.535 527 A N 0.363 123.099 122.820 -0.140 0.000 1.933 527 A HA 0.083 4.404 4.320 0.000 0.000 0.218 527 A C 2.327 179.752 177.584 -0.266 0.000 1.175 527 A CA 1.582 53.500 52.037 -0.199 0.000 0.628 527 A CB -0.382 18.536 19.000 -0.137 0.000 0.814 527 A HN 0.402 nan 8.150 nan 0.000 0.444 528 L N -0.069 121.038 121.223 -0.194 0.000 2.027 528 L HA -0.096 4.245 4.340 0.000 0.000 0.206 528 L C 2.468 179.191 176.870 -0.245 0.000 1.074 528 L CA 2.397 57.123 54.840 -0.190 0.000 0.745 528 L CB -0.581 41.433 42.059 -0.076 0.000 0.898 528 L HN 0.482 nan 8.230 nan 0.000 0.433 529 R N -1.114 119.093 120.500 -0.488 0.000 2.105 529 R HA -0.226 4.115 4.340 0.000 0.000 0.239 529 R C 2.580 178.463 176.300 -0.696 0.000 1.135 529 R CA 1.749 57.289 56.100 -0.932 0.000 0.967 529 R CB -0.932 28.452 30.300 -1.527 0.000 0.861 529 R HN 0.673 nan 8.270 nan 0.000 0.442 530 c N 0.380 118.417 118.600 -0.938 0.000 2.425 530 c HA -0.051 4.520 4.570 0.000 0.000 0.277 530 c C 2.480 176.225 174.090 -0.576 0.000 1.280 530 c CA 0.689 56.222 56.329 -1.326 0.000 1.744 530 c CB -1.078 40.658 42.510 -1.290 0.000 1.989 530 c HN 0.674 nan 8.230 nan 0.000 0.491 531 L N 1.036 122.039 121.223 -0.368 0.000 2.056 531 L HA 0.035 4.375 4.340 0.000 0.000 0.207 531 L C 2.490 179.332 176.870 -0.047 0.000 1.078 531 L CA 2.046 56.778 54.840 -0.180 0.000 0.749 531 L CB -0.757 41.222 42.059 -0.134 0.000 0.901 531 L HN 0.250 nan 8.230 nan 0.000 0.433 532 V N -0.224 119.699 119.914 0.014 0.000 2.626 532 V HA -0.200 3.920 4.120 0.000 0.000 0.252 532 V C 2.258 178.394 176.094 0.069 0.000 1.067 532 V CA 1.993 64.381 62.300 0.147 0.000 1.081 532 V CB -0.583 31.437 31.823 0.329 0.000 0.686 532 V HN 0.544 nan 8.190 nan 0.000 0.468 533 E N -0.860 119.325 120.200 -0.025 0.000 2.290 533 E HA 0.071 4.421 4.350 0.000 0.000 0.197 533 E C 1.592 178.201 176.600 0.015 0.000 0.948 533 E CA 0.353 56.765 56.400 0.020 0.000 0.895 533 E CB 0.341 30.077 29.700 0.061 0.000 0.865 533 E HN 0.525 nan 8.360 nan 0.000 0.486 534 K N -0.227 120.144 120.400 -0.048 0.000 2.658 534 K HA 0.150 4.470 4.320 0.000 0.000 0.202 534 K C 0.823 177.395 176.600 -0.047 0.000 1.563 534 K CA 0.238 56.516 56.287 -0.015 0.000 1.129 534 K CB 1.139 33.670 32.500 0.050 0.000 1.507 534 K HN -0.025 nan 8.250 nan 0.000 0.581 535 G N 0.941 109.669 108.800 -0.120 0.000 2.599 535 G HA2 0.068 4.028 3.960 0.000 0.000 0.264 535 G HA3 0.068 4.028 3.960 0.000 0.000 0.264 535 G C -0.265 174.579 174.900 -0.092 0.000 1.200 535 G CA -0.192 44.834 45.100 -0.124 0.000 0.896 535 G HN -0.052 nan 8.290 nan 0.000 0.536 536 D N -1.549 118.792 120.400 -0.098 0.000 2.338 536 D HA 0.079 4.720 4.640 0.000 0.000 0.224 536 D C 0.652 176.885 176.300 -0.113 0.000 0.967 536 D CA 0.552 54.513 54.000 -0.064 0.000 0.896 536 D CB 0.782 41.571 40.800 -0.019 0.000 1.028 536 D HN 0.152 nan 8.370 nan 0.000 0.493 537 V N -0.275 119.498 119.914 -0.235 0.000 3.007 537 V HA 0.743 4.864 4.120 0.000 0.000 0.311 537 V C -1.794 173.945 176.094 -0.591 0.000 1.120 537 V CA -0.821 61.251 62.300 -0.381 0.000 0.980 537 V CB 2.070 33.623 31.823 -0.449 0.000 1.033 537 V HN 0.083 nan 8.190 nan 0.000 0.429 538 A N 5.085 127.544 122.820 -0.601 0.000 2.353 538 A HA 0.825 5.145 4.320 0.000 0.000 0.299 538 A C -1.367 175.894 177.584 -0.539 0.000 1.089 538 A CA -0.351 51.357 52.037 -0.547 0.000 0.736 538 A CB 0.902 19.710 19.000 -0.320 0.000 1.195 538 A HN 0.707 nan 8.150 nan 0.000 0.447 539 F N 4.853 124.708 119.950 -0.158 0.000 2.334 539 F HA 0.417 4.944 4.527 0.001 0.000 0.365 539 F C 0.715 176.535 175.800 0.033 0.000 1.124 539 F CA -0.628 57.349 58.000 -0.038 0.000 1.166 539 F CB 0.453 39.417 39.000 -0.061 0.000 1.355 539 F HN 0.559 nan 8.300 nan 0.000 0.532 540 I N -0.025 120.677 120.570 0.220 0.000 3.767 540 I HA 0.533 4.703 4.170 0.000 0.000 0.276 540 I C -0.752 175.484 176.117 0.197 0.000 1.128 540 I CA -1.139 60.327 61.300 0.277 0.000 1.212 540 I CB 1.096 39.204 38.000 0.181 0.000 1.369 540 I HN 0.425 nan 8.210 nan 0.000 0.459 541 Q N 0.322 120.070 119.800 -0.086 0.000 2.240 541 Q HA 0.335 4.675 4.340 0.000 0.000 0.260 541 Q C 0.975 176.856 176.000 -0.198 0.000 1.018 541 Q CA -0.432 55.239 55.803 -0.220 0.000 0.898 541 Q CB 1.258 29.486 28.738 -0.849 0.000 1.301 541 Q HN 0.750 nan 8.270 nan 0.000 0.469 542 H N 0.298 119.267 119.070 -0.169 0.000 2.422 542 H HA -0.089 4.467 4.556 0.000 0.000 0.298 542 H C 1.283 176.408 175.328 -0.338 0.000 1.098 542 H CA 1.967 57.825 56.048 -0.317 0.000 1.315 542 H CB -0.167 29.131 29.762 -0.773 0.000 1.382 542 H HN 0.690 nan 8.280 nan 0.000 0.523 543 S N 0.130 115.209 115.700 -1.036 0.000 2.558 543 S HA -0.011 4.459 4.470 0.000 0.000 0.217 543 S C 1.735 176.099 174.600 -0.394 0.000 0.975 543 S CA 0.428 58.226 58.200 -0.669 0.000 0.912 543 S CB -0.321 62.448 63.200 -0.718 0.000 0.776 543 S HN 0.403 nan 8.310 nan 0.000 0.526 544 T N 3.110 117.427 114.554 -0.396 0.000 2.607 544 T HA -0.122 4.228 4.350 0.000 0.000 0.267 544 T C 1.875 176.461 174.700 -0.190 0.000 1.049 544 T CA 1.814 63.747 62.100 -0.279 0.000 1.162 544 T CB -0.830 67.892 68.868 -0.243 0.000 0.863 544 T HN 0.295 nan 8.240 nan 0.000 0.424 545 V N 1.790 121.585 119.914 -0.197 0.000 2.282 545 V HA -0.237 3.884 4.120 0.000 0.000 0.249 545 V C 2.646 178.695 176.094 -0.075 0.000 1.057 545 V CA 2.177 64.361 62.300 -0.195 0.000 1.032 545 V CB -0.702 31.023 31.823 -0.163 0.000 0.645 545 V HN 0.588 nan 8.190 nan 0.000 0.447 546 E N 0.562 120.727 120.200 -0.058 0.000 2.038 546 E HA -0.294 4.057 4.350 0.000 0.000 0.195 546 E C 2.056 178.630 176.600 -0.044 0.000 1.000 546 E CA 1.923 58.307 56.400 -0.026 0.000 0.803 546 E CB -0.230 29.456 29.700 -0.023 0.000 0.750 546 E HN 0.749 nan 8.360 nan 0.000 0.448 547 E N -0.114 120.037 120.200 -0.081 0.000 2.396 547 E HA -0.124 4.226 4.350 0.000 0.000 0.200 547 E C 0.878 177.444 176.600 -0.058 0.000 1.023 547 E CA 0.551 56.907 56.400 -0.073 0.000 0.857 547 E CB -0.004 29.637 29.700 -0.099 0.000 0.775 547 E HN 0.284 nan 8.360 nan 0.000 0.525 548 N N 0.370 119.037 118.700 -0.055 0.000 2.197 548 N HA 0.023 4.763 4.740 0.000 0.000 0.228 548 N C -0.247 175.224 175.510 -0.065 0.000 1.212 548 N CA 0.281 53.288 53.050 -0.072 0.000 0.883 548 N CB 1.270 39.733 38.487 -0.040 0.000 1.107 548 N HN 0.081 nan 8.380 nan 0.000 0.519 549 T N -4.523 110.020 114.554 -0.017 0.000 2.927 549 T HA 0.601 4.952 4.350 0.000 0.000 0.286 549 T C 1.131 175.826 174.700 -0.008 0.000 1.040 549 T CA -0.005 62.107 62.100 0.020 0.000 1.010 549 T CB 2.344 71.271 68.868 0.098 0.000 1.177 549 T HN 0.067 nan 8.240 nan 0.000 0.546 550 G N -0.467 108.330 108.800 -0.004 0.000 2.189 550 G HA2 0.113 4.073 3.960 0.000 0.000 0.267 550 G HA3 0.113 4.073 3.960 0.000 0.000 0.267 550 G C 1.130 176.011 174.900 -0.031 0.000 0.975 550 G CA 0.797 45.889 45.100 -0.014 0.000 0.644 550 G HN 2.444 nan 8.290 nan 0.000 0.537 551 G N -1.031 107.738 108.800 -0.051 0.000 2.184 551 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 551 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 551 G C 1.150 176.010 174.900 -0.068 0.000 0.995 551 G CA 0.982 46.042 45.100 -0.066 0.000 0.651 551 G HN 0.743 nan 8.290 nan 0.000 0.511 552 K N 0.345 120.708 120.400 -0.062 0.000 2.063 552 K HA -0.075 4.245 4.320 0.000 0.000 0.208 552 K C 0.903 177.459 176.600 -0.073 0.000 1.048 552 K CA 0.844 57.098 56.287 -0.055 0.000 0.928 552 K CB -0.306 32.165 32.500 -0.048 0.000 0.713 552 K HN 0.444 nan 8.250 nan 0.000 0.442 553 N N 1.935 120.566 118.700 -0.115 0.000 2.437 553 N HA 0.004 4.744 4.740 0.000 0.000 0.243 553 N C 0.265 175.664 175.510 -0.185 0.000 1.041 553 N CA 0.053 53.008 53.050 -0.157 0.000 0.940 553 N CB 0.817 39.149 38.487 -0.257 0.000 1.133 553 N HN -0.132 nan 8.380 nan 0.000 0.506 554 K N 1.466 121.792 120.400 -0.123 0.000 2.525 554 K HA 0.099 4.419 4.320 0.000 0.000 0.192 554 K C 0.590 177.113 176.600 -0.127 0.000 1.029 554 K CA -0.075 56.148 56.287 -0.107 0.000 1.029 554 K CB -0.320 32.145 32.500 -0.059 0.000 0.814 554 K HN 0.591 nan 8.250 nan 0.000 0.503 555 A N 1.352 124.058 122.820 -0.190 0.000 2.504 555 A HA -0.102 4.218 4.320 0.000 0.000 0.242 555 A C 1.200 178.652 177.584 -0.221 0.000 1.100 555 A CA 0.365 52.291 52.037 -0.186 0.000 0.786 555 A CB 0.098 18.930 19.000 -0.282 0.000 1.050 555 A HN 0.221 nan 8.150 nan 0.000 0.512 556 D N -0.672 119.684 120.400 -0.074 0.000 2.103 556 D HA -0.133 4.507 4.640 0.000 0.000 0.199 556 D C 1.896 178.192 176.300 -0.006 0.000 0.978 556 D CA 1.946 55.941 54.000 -0.007 0.000 0.829 556 D CB -0.178 40.679 40.800 0.094 0.000 0.981 556 D HN 0.760 nan 8.370 nan 0.000 0.464 557 W N 0.282 121.612 121.300 0.051 0.000 2.525 557 W HA 0.190 4.850 4.660 0.000 0.000 0.259 557 W C 0.507 177.066 176.519 0.067 0.000 1.253 557 W CA 0.818 58.200 57.345 0.062 0.000 1.262 557 W CB -0.578 28.930 29.460 0.079 0.000 1.122 557 W HN 0.066 nan 8.180 nan 0.000 0.607 558 A N 1.329 123.630 122.820 -0.865 0.000 2.676 558 A HA 0.186 4.507 4.320 0.000 0.000 0.297 558 A C 1.752 179.094 177.584 -0.404 0.000 1.132 558 A CA -0.150 51.405 52.037 -0.803 0.000 0.972 558 A CB -0.367 17.687 19.000 -1.576 0.000 1.197 558 A HN 0.340 nan 8.150 nan 0.000 0.524 559 K N -0.828 119.427 120.400 -0.241 0.000 2.166 559 K HA 0.094 4.415 4.320 0.000 0.000 0.201 559 K C 0.241 176.787 176.600 -0.089 0.000 1.052 559 K CA 0.861 57.060 56.287 -0.146 0.000 0.969 559 K CB -0.026 32.414 32.500 -0.101 0.000 0.761 559 K HN 0.190 nan 8.250 nan 0.000 0.459 560 N N 0.900 119.562 118.700 -0.064 0.000 2.238 560 N HA 0.109 4.849 4.740 0.000 0.000 0.222 560 N C -0.808 174.683 175.510 -0.032 0.000 1.133 560 N CA -0.168 52.858 53.050 -0.039 0.000 0.854 560 N CB 0.463 38.935 38.487 -0.025 0.000 1.041 560 N HN 0.084 nan 8.380 nan 0.000 0.510 561 L N 1.244 122.451 121.223 -0.027 0.000 2.349 561 L HA 0.243 4.584 4.340 0.000 0.000 0.275 561 L C 0.144 177.032 176.870 0.029 0.000 1.115 561 L CA 0.262 55.112 54.840 0.016 0.000 0.820 561 L CB 0.859 42.987 42.059 0.115 0.000 1.135 561 L HN -0.011 nan 8.230 nan 0.000 0.445 562 Q N 1.527 121.332 119.800 0.008 0.000 2.416 562 Q HA 0.455 4.795 4.340 0.000 0.000 0.279 562 Q C 0.727 176.780 176.000 0.089 0.000 1.101 562 Q CA -0.525 55.296 55.803 0.029 0.000 0.830 562 Q CB 1.958 30.687 28.738 -0.014 0.000 1.402 562 Q HN 0.527 nan 8.270 nan 0.000 0.445 563 M N 0.318 119.988 119.600 0.117 0.000 2.149 563 M HA -0.170 4.310 4.480 0.000 0.000 0.261 563 M C 0.223 176.600 176.300 0.128 0.000 1.064 563 M CA 1.425 56.836 55.300 0.185 0.000 1.102 563 M CB -0.101 32.572 32.600 0.121 0.000 1.369 563 M HN 0.670 nan 8.290 nan 0.000 0.408 564 D N 0.606 121.022 120.400 0.028 0.000 2.351 564 D HA -0.127 4.513 4.640 0.000 0.000 0.216 564 D C 1.168 177.405 176.300 -0.104 0.000 0.968 564 D CA 0.944 54.934 54.000 -0.017 0.000 0.899 564 D CB -0.340 40.445 40.800 -0.026 0.000 0.907 564 D HN 0.392 nan 8.370 nan 0.000 0.514 565 D N -0.503 119.742 120.400 -0.258 0.000 2.348 565 D HA -0.029 4.611 4.640 0.000 0.000 0.216 565 D C 0.260 176.131 176.300 -0.716 0.000 0.970 565 D CA 0.515 54.175 54.000 -0.568 0.000 0.889 565 D CB 0.250 40.506 40.800 -0.906 0.000 0.912 565 D HN 0.204 nan 8.370 nan 0.000 0.524 566 F N 0.310 120.270 119.950 0.016 0.000 2.593 566 F HA 0.450 4.978 4.527 0.000 0.000 0.320 566 F C 0.457 176.269 175.800 0.020 0.000 1.060 566 F CA -0.970 57.040 58.000 0.016 0.000 0.940 566 F CB 1.814 40.825 39.000 0.019 0.000 1.268 566 F HN -0.412 nan 8.300 nan 0.000 0.475 567 E N 1.275 121.610 120.200 0.224 0.000 2.367 567 E HA 0.553 4.904 4.350 0.000 0.000 0.273 567 E C -1.504 175.172 176.600 0.127 0.000 0.903 567 E CA -0.943 55.540 56.400 0.138 0.000 0.764 567 E CB 3.074 32.829 29.700 0.092 0.000 1.252 567 E HN 0.410 nan 8.360 nan 0.000 0.446 568 L N 2.128 123.415 121.223 0.107 0.000 2.334 568 L HA 0.415 4.756 4.340 0.000 0.000 0.277 568 L C -0.353 176.584 176.870 0.112 0.000 1.075 568 L CA -0.679 54.225 54.840 0.106 0.000 0.804 568 L CB 0.459 42.577 42.059 0.098 0.000 1.174 568 L HN 0.312 nan 8.230 nan 0.000 0.438 569 L N 2.570 123.883 121.223 0.151 0.000 2.262 569 L HA 0.355 4.695 4.340 0.000 0.000 0.288 569 L C -0.353 176.611 176.870 0.155 0.000 1.035 569 L CA -0.531 54.434 54.840 0.208 0.000 0.820 569 L CB 1.100 43.365 42.059 0.343 0.000 1.204 569 L HN 0.706 nan 8.230 nan 0.000 0.424 570 c N 0.417 119.064 118.600 0.078 0.000 2.520 570 c HA 0.187 4.758 4.570 0.000 0.000 0.376 570 c C 2.030 176.039 174.090 -0.136 0.000 1.268 570 c CA -0.476 55.828 56.329 -0.043 0.000 2.414 570 c CB 0.945 43.439 42.510 -0.028 0.000 2.521 570 c HN 0.884 nan 8.230 nan 0.000 0.618 571 T N -2.216 112.117 114.554 -0.368 0.000 3.163 571 T HA -0.090 4.260 4.350 0.000 0.000 0.260 571 T C 0.647 175.237 174.700 -0.184 0.000 1.156 571 T CA 1.312 63.046 62.100 -0.610 0.000 1.072 571 T CB -0.441 68.026 68.868 -0.669 0.000 0.937 571 T HN 0.670 nan 8.240 nan 0.000 0.528 572 D N 1.784 122.148 120.400 -0.060 0.000 2.120 572 D HA 0.221 4.861 4.640 0.000 0.000 0.202 572 D C 1.922 178.277 176.300 0.092 0.000 0.972 572 D CA 1.668 55.678 54.000 0.016 0.000 0.837 572 D CB -0.448 40.357 40.800 0.010 0.000 0.989 572 D HN 0.618 nan 8.370 nan 0.000 0.469 573 G N -0.519 108.358 108.800 0.128 0.000 2.318 573 G HA2 -0.176 3.784 3.960 0.000 0.000 0.172 573 G HA3 -0.176 3.784 3.960 0.000 0.000 0.172 573 G C 0.226 175.202 174.900 0.126 0.000 1.002 573 G CA -0.550 44.657 45.100 0.179 0.000 0.697 573 G HN 0.207 nan 8.290 nan 0.000 0.483 574 R N 0.358 120.910 120.500 0.086 0.000 2.528 574 R HA 0.772 5.112 4.340 0.000 0.000 0.271 574 R C 0.445 176.786 176.300 0.069 0.000 1.056 574 R CA -0.316 55.822 56.100 0.062 0.000 1.117 574 R CB 0.787 31.108 30.300 0.035 0.000 1.085 574 R HN 0.202 nan 8.270 nan 0.000 0.530 575 R N 0.201 120.737 120.500 0.060 0.000 2.720 575 R HA 0.719 5.060 4.340 0.000 0.000 0.272 575 R C -0.900 175.425 176.300 0.041 0.000 0.991 575 R CA -0.664 55.474 56.100 0.063 0.000 1.010 575 R CB 2.036 32.376 30.300 0.067 0.000 1.141 575 R HN 0.651 nan 8.270 nan 0.000 0.494 576 A N 0.942 123.788 122.820 0.043 0.000 2.532 576 A HA 0.352 4.673 4.320 0.000 0.000 0.290 576 A C -1.192 176.413 177.584 0.036 0.000 1.143 576 A CA -0.859 51.192 52.037 0.024 0.000 0.728 576 A CB 1.476 20.478 19.000 0.004 0.000 1.317 576 A HN 0.737 nan 8.150 nan 0.000 0.414 577 N N 0.395 119.106 118.700 0.019 0.000 2.492 577 N HA 0.046 4.786 4.740 0.000 0.000 0.260 577 N C 1.091 176.631 175.510 0.052 0.000 1.215 577 N CA 0.091 53.159 53.050 0.030 0.000 0.923 577 N CB 1.339 39.830 38.487 0.006 0.000 1.092 577 N HN 0.296 nan 8.380 nan 0.000 0.448 578 V N 3.432 123.400 119.914 0.090 0.000 2.546 578 V HA -0.229 3.891 4.120 0.000 0.000 0.254 578 V C 2.227 178.420 176.094 0.165 0.000 1.076 578 V CA 1.371 63.751 62.300 0.133 0.000 1.087 578 V CB -0.420 31.493 31.823 0.150 0.000 0.674 578 V HN 0.727 nan 8.190 nan 0.000 0.470 579 M N -0.832 118.819 119.600 0.086 0.000 2.558 579 M HA 0.040 4.520 4.480 0.000 0.000 0.255 579 M C 0.741 176.906 176.300 -0.224 0.000 1.113 579 M CA 0.909 56.226 55.300 0.028 0.000 1.097 579 M CB -0.827 31.774 32.600 0.001 0.000 1.426 579 M HN 0.351 nan 8.290 nan 0.000 0.488 580 D N -0.417 119.881 120.400 -0.169 0.000 2.561 580 D HA 0.005 4.645 4.640 0.000 0.000 0.232 580 D C 1.254 177.376 176.300 -0.296 0.000 1.198 580 D CA -0.053 53.782 54.000 -0.277 0.000 0.826 580 D CB -0.175 40.536 40.800 -0.148 0.000 0.992 580 D HN 0.357 nan 8.370 nan 0.000 0.490 581 Y N -0.402 119.818 120.300 -0.134 0.000 2.298 581 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 581 Y C 1.995 177.624 175.900 -0.451 0.000 1.164 581 Y CA 0.665 58.643 58.100 -0.203 0.000 1.229 581 Y CB -0.575 37.818 38.460 -0.112 0.000 0.977 581 Y HN -0.128 nan 8.280 nan 0.000 0.538 582 R N 0.386 120.480 120.500 -0.677 0.000 2.096 582 R HA -0.118 4.223 4.340 0.000 0.000 0.235 582 R C 1.429 177.511 176.300 -0.364 0.000 1.127 582 R CA 1.754 57.453 56.100 -0.668 0.000 0.968 582 R CB -0.136 29.838 30.300 -0.544 0.000 0.861 582 R HN 0.335 nan 8.270 nan 0.000 0.440 583 E N -1.808 118.231 120.200 -0.268 0.000 2.474 583 E HA 0.084 4.434 4.350 0.000 0.000 0.195 583 E C -0.711 175.821 176.600 -0.113 0.000 1.039 583 E CA 0.158 56.462 56.400 -0.159 0.000 0.881 583 E CB 0.902 30.522 29.700 -0.134 0.000 0.970 583 E HN 0.149 nan 8.360 nan 0.000 0.486 584 c N 2.057 120.591 118.600 -0.110 0.000 3.432 584 c HA 0.431 5.001 4.570 0.000 0.000 0.242 584 c C -1.448 172.633 174.090 -0.016 0.000 1.152 584 c CA -0.785 55.511 56.329 -0.055 0.000 1.242 584 c CB -1.887 40.606 42.510 -0.028 0.000 1.802 584 c HN 0.430 nan 8.230 nan 0.000 0.577 585 N N 1.590 120.281 118.700 -0.016 0.000 2.321 585 N HA 0.555 5.296 4.740 0.000 0.000 0.290 585 N C 0.414 175.948 175.510 0.040 0.000 1.212 585 N CA -1.066 52.025 53.050 0.069 0.000 0.767 585 N CB 0.950 39.525 38.487 0.147 0.000 1.494 585 N HN 0.225 nan 8.380 nan 0.000 0.479 586 L N -0.817 120.453 121.223 0.078 0.000 2.156 586 L HA 0.322 4.662 4.340 0.000 0.000 0.208 586 L C 0.611 177.520 176.870 0.067 0.000 1.095 586 L CA 1.105 55.950 54.840 0.008 0.000 0.770 586 L CB -0.470 41.637 42.059 0.080 0.000 0.914 586 L HN 0.868 nan 8.230 nan 0.000 0.439 587 A N -0.535 122.381 122.820 0.159 0.000 2.550 587 A HA 0.306 4.626 4.320 0.000 0.000 0.295 587 A C -1.269 176.399 177.584 0.140 0.000 1.001 587 A CA -0.655 51.479 52.037 0.162 0.000 0.660 587 A CB 0.740 19.865 19.000 0.209 0.000 1.308 587 A HN 0.037 nan 8.150 nan 0.000 0.426 588 E N 0.919 121.125 120.200 0.009 0.000 2.200 588 E HA 0.544 4.895 4.350 0.000 0.000 0.283 588 E C -1.062 175.224 176.600 -0.522 0.000 1.015 588 E CA -0.470 55.729 56.400 -0.336 0.000 0.819 588 E CB 1.128 30.624 29.700 -0.341 0.000 1.081 588 E HN 0.489 nan 8.360 nan 0.000 0.397 589 V N 7.921 127.380 119.914 -0.758 0.000 2.407 589 V HA 0.306 4.427 4.120 0.000 0.000 0.278 589 V C -1.796 173.817 176.094 -0.802 0.000 1.037 589 V CA -1.525 60.200 62.300 -0.959 0.000 0.900 589 V CB 0.948 32.066 31.823 -1.175 0.000 0.983 589 V HN 0.746 nan 8.190 nan 0.000 0.459 590 P HA 0.215 nan 4.420 nan 0.000 0.277 590 P C -0.016 177.150 177.300 -0.223 0.000 1.271 590 P CA -0.153 62.660 63.100 -0.478 0.000 0.795 590 P CB 0.660 32.023 31.700 -0.562 0.000 1.101 591 T N -2.621 111.873 114.554 -0.098 0.000 2.788 591 T HA 0.193 4.543 4.350 0.000 0.000 0.280 591 T C 0.492 175.427 174.700 0.392 0.000 0.984 591 T CA -0.376 61.743 62.100 0.032 0.000 0.972 591 T CB -0.370 68.336 68.868 -0.269 0.000 1.039 591 T HN 0.331 nan 8.240 nan 0.000 0.530 592 H N -0.117 119.150 119.070 0.329 0.000 2.815 592 H HA 0.482 5.038 4.556 0.000 0.000 0.350 592 H C 0.259 175.760 175.328 0.288 0.000 1.080 592 H CA -0.560 55.684 56.048 0.326 0.000 1.433 592 H CB 0.607 30.574 29.762 0.340 0.000 1.432 592 H HN 0.880 nan 8.280 nan 0.000 0.592 593 A N 3.121 126.110 122.820 0.283 0.000 2.374 593 A HA 0.434 4.754 4.320 0.000 0.000 0.317 593 A C -0.546 177.067 177.584 0.048 0.000 1.094 593 A CA -0.723 51.334 52.037 0.034 0.000 0.765 593 A CB 1.199 19.907 19.000 -0.487 0.000 1.268 593 A HN 0.482 nan 8.150 nan 0.000 0.438 594 V N 2.560 122.515 119.914 0.068 0.000 2.461 594 V HA 0.420 4.540 4.120 0.000 0.000 0.275 594 V C 0.357 176.412 176.094 -0.064 0.000 1.047 594 V CA -0.087 62.267 62.300 0.089 0.000 0.955 594 V CB 0.832 32.810 31.823 0.258 0.000 0.988 594 V HN 0.952 nan 8.190 nan 0.000 0.471 595 V N 4.852 124.699 119.914 -0.113 0.000 2.715 595 V HA 1.003 5.123 4.120 0.000 0.000 0.310 595 V C -0.360 175.645 176.094 -0.148 0.000 1.054 595 V CA -0.482 61.740 62.300 -0.130 0.000 0.928 595 V CB 1.806 33.557 31.823 -0.119 0.000 1.007 595 V HN 0.909 nan 8.190 nan 0.000 0.437 596 V N 1.374 121.217 119.914 -0.118 0.000 3.226 596 V HA 0.676 4.796 4.120 0.000 0.000 0.304 596 V C -0.359 175.684 176.094 -0.085 0.000 1.336 596 V CA -1.468 60.764 62.300 -0.113 0.000 1.066 596 V CB 1.914 33.681 31.823 -0.092 0.000 1.087 596 V HN 1.073 nan 8.190 nan 0.000 0.451 597 R N 1.051 121.506 120.500 -0.075 0.000 2.543 597 R HA 0.307 4.647 4.340 0.000 0.000 0.277 597 R C -1.929 174.345 176.300 -0.043 0.000 1.074 597 R CA -1.018 55.047 56.100 -0.057 0.000 1.076 597 R CB 0.480 30.749 30.300 -0.052 0.000 0.993 597 R HN 0.546 nan 8.270 nan 0.000 0.459 598 P HA -0.269 nan 4.420 nan 0.000 0.216 598 P C 0.962 178.250 177.300 -0.019 0.000 1.157 598 P CA 1.359 64.445 63.100 -0.023 0.000 0.880 598 P CB 0.114 31.804 31.700 -0.016 0.000 0.791 599 E N 0.464 120.653 120.200 -0.019 0.000 2.401 599 E HA -0.185 4.166 4.350 0.000 0.000 0.199 599 E C 1.000 177.591 176.600 -0.014 0.000 1.023 599 E CA 1.268 57.660 56.400 -0.014 0.000 0.859 599 E CB -0.657 29.034 29.700 -0.014 0.000 0.780 599 E HN 0.335 nan 8.360 nan 0.000 0.523 600 K N 0.136 120.525 120.400 -0.019 0.000 2.373 600 K HA 0.324 4.645 4.320 0.000 0.000 0.202 600 K C 1.704 178.297 176.600 -0.011 0.000 1.025 600 K CA 0.327 56.605 56.287 -0.016 0.000 1.115 600 K CB 0.639 33.124 32.500 -0.025 0.000 0.858 600 K HN 0.112 nan 8.250 nan 0.000 0.525 601 A N 2.755 125.567 122.820 -0.013 0.000 1.848 601 A HA -0.265 4.055 4.320 0.000 0.000 0.217 601 A C 1.773 179.359 177.584 0.003 0.000 1.220 601 A CA 1.823 53.853 52.037 -0.011 0.000 0.645 601 A CB -0.624 18.369 19.000 -0.013 0.000 0.842 601 A HN 0.284 nan 8.150 nan 0.000 0.451 602 N N -0.355 118.348 118.700 0.006 0.000 2.205 602 N HA -0.184 4.556 4.740 0.000 0.000 0.186 602 N C 1.645 177.169 175.510 0.023 0.000 1.015 602 N CA 1.743 54.802 53.050 0.014 0.000 0.862 602 N CB -0.304 38.190 38.487 0.012 0.000 0.986 602 N HN 0.521 nan 8.380 nan 0.000 0.429 603 K N 1.390 121.802 120.400 0.019 0.000 1.985 603 K HA 0.026 4.346 4.320 0.000 0.000 0.210 603 K C 1.899 178.525 176.600 0.043 0.000 1.047 603 K CA 0.750 57.052 56.287 0.025 0.000 0.932 603 K CB -0.293 32.216 32.500 0.015 0.000 0.716 603 K HN -0.020 nan 8.250 nan 0.000 0.439 604 I N 1.452 122.049 120.570 0.044 0.000 2.264 604 I HA -0.259 3.911 4.170 0.000 0.000 0.248 604 I C 2.138 178.322 176.117 0.111 0.000 1.111 604 I CA 1.404 62.751 61.300 0.079 0.000 1.382 604 I CB -1.039 36.998 38.000 0.062 0.000 1.060 604 I HN 0.248 nan 8.210 nan 0.000 0.418 605 R N 0.924 121.471 120.500 0.079 0.000 2.088 605 R HA -0.194 4.146 4.340 0.000 0.000 0.232 605 R C 1.900 178.259 176.300 0.098 0.000 1.136 605 R CA 1.863 58.014 56.100 0.085 0.000 0.926 605 R CB -0.653 29.676 30.300 0.048 0.000 0.837 605 R HN 0.352 nan 8.270 nan 0.000 0.429 606 D N 0.860 121.305 120.400 0.076 0.000 2.172 606 D HA -0.168 4.472 4.640 0.000 0.000 0.196 606 D C 1.901 178.258 176.300 0.094 0.000 0.999 606 D CA 1.011 55.055 54.000 0.074 0.000 0.856 606 D CB -0.179 40.654 40.800 0.054 0.000 0.934 606 D HN 0.089 nan 8.370 nan 0.000 0.453 607 L N 0.057 121.344 121.223 0.107 0.000 2.156 607 L HA -0.008 4.332 4.340 0.000 0.000 0.208 607 L C 2.426 179.411 176.870 0.192 0.000 1.095 607 L CA 0.773 55.690 54.840 0.128 0.000 0.770 607 L CB -0.867 41.259 42.059 0.110 0.000 0.914 607 L HN 0.145 nan 8.230 nan 0.000 0.439 608 L N -0.799 120.559 121.223 0.225 0.000 2.131 608 L HA -0.132 4.208 4.340 0.000 0.000 0.206 608 L C 2.498 179.503 176.870 0.226 0.000 1.087 608 L CA 0.697 55.716 54.840 0.298 0.000 0.767 608 L CB -0.111 42.155 42.059 0.345 0.000 0.917 608 L HN 0.289 nan 8.230 nan 0.000 0.441 609 E N -0.209 120.090 120.200 0.164 0.000 2.051 609 E HA -0.218 4.132 4.350 0.000 0.000 0.192 609 E C 2.291 178.961 176.600 0.117 0.000 0.991 609 E CA 0.811 57.286 56.400 0.125 0.000 0.799 609 E CB -0.032 29.724 29.700 0.093 0.000 0.748 609 E HN 0.320 nan 8.360 nan 0.000 0.449 610 R N 0.601 121.172 120.500 0.119 0.000 2.103 610 R HA -0.168 4.172 4.340 0.000 0.000 0.242 610 R C 2.278 178.660 176.300 0.136 0.000 1.142 610 R CA 1.206 57.369 56.100 0.105 0.000 0.960 610 R CB -0.257 30.107 30.300 0.108 0.000 0.858 610 R HN 0.265 nan 8.270 nan 0.000 0.439 611 Q N 0.366 120.310 119.800 0.239 0.000 2.167 611 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 611 Q C 1.913 178.053 176.000 0.234 0.000 0.970 611 Q CA 1.183 57.222 55.803 0.394 0.000 0.855 611 Q CB -0.050 29.066 28.738 0.630 0.000 0.911 611 Q HN 0.507 nan 8.270 nan 0.000 0.438 612 E N 0.832 121.111 120.200 0.132 0.000 2.051 612 E HA -0.142 4.208 4.350 0.000 0.000 0.192 612 E C 1.889 178.488 176.600 -0.002 0.000 0.991 612 E CA 0.676 57.106 56.400 0.052 0.000 0.799 612 E CB -0.057 29.708 29.700 0.109 0.000 0.748 612 E HN 0.281 nan 8.360 nan 0.000 0.449 613 K N 0.388 120.788 120.400 -0.000 0.000 2.293 613 K HA -0.183 4.137 4.320 0.000 0.000 0.204 613 K C 1.988 178.500 176.600 -0.146 0.000 1.045 613 K CA 1.233 57.492 56.287 -0.047 0.000 0.933 613 K CB 0.009 32.493 32.500 -0.026 0.000 0.736 613 K HN 0.048 nan 8.250 nan 0.000 0.463 614 R N -1.730 118.603 120.500 -0.279 0.000 2.257 614 R HA 0.124 4.464 4.340 0.000 0.000 0.195 614 R C 0.767 176.603 176.300 -0.774 0.000 0.921 614 R CA 0.244 55.967 56.100 -0.628 0.000 1.069 614 R CB 0.430 30.113 30.300 -1.029 0.000 1.115 614 R HN 0.039 nan 8.270 nan 0.000 0.571 615 F N 0.239 120.158 119.950 -0.051 0.000 2.724 615 F HA 0.407 4.934 4.527 0.000 0.000 0.310 615 F C 1.199 176.781 175.800 -0.364 0.000 1.107 615 F CA -0.790 57.107 58.000 -0.173 0.000 1.218 615 F CB 0.421 39.351 39.000 -0.117 0.000 1.042 615 F HN -0.040 nan 8.300 nan 0.000 0.540 616 G N 0.272 108.990 108.800 -0.137 0.000 2.516 616 G HA2 0.265 4.225 3.960 0.000 0.000 0.276 616 G HA3 0.265 4.225 3.960 0.000 0.000 0.276 616 G C 1.107 175.992 174.900 -0.024 0.000 1.390 616 G CA -0.223 44.813 45.100 -0.107 0.000 1.050 616 G HN -0.049 nan 8.290 nan 0.000 0.519 617 V N 0.245 120.230 119.914 0.117 0.000 2.490 617 V HA -0.127 3.993 4.120 0.000 0.000 0.250 617 V C 1.648 177.754 176.094 0.020 0.000 1.061 617 V CA 1.818 64.162 62.300 0.073 0.000 1.064 617 V CB -0.596 31.281 31.823 0.091 0.000 0.670 617 V HN 0.618 nan 8.190 nan 0.000 0.461 618 N N -0.036 118.674 118.700 0.017 0.000 2.389 618 N HA 0.270 5.011 4.740 0.000 0.000 0.260 618 N C 0.637 176.131 175.510 -0.027 0.000 1.191 618 N CA -0.161 52.886 53.050 -0.004 0.000 0.885 618 N CB 0.632 39.121 38.487 0.004 0.000 1.162 618 N HN 0.461 nan 8.380 nan 0.000 0.512 619 G N 0.267 109.038 108.800 -0.048 0.000 2.398 619 G HA2 -0.002 3.958 3.960 0.000 0.000 0.246 619 G HA3 -0.002 3.958 3.960 0.000 0.000 0.246 619 G C 1.067 175.905 174.900 -0.102 0.000 1.289 619 G CA -0.383 44.657 45.100 -0.100 0.000 0.869 619 G HN 0.260 nan 8.290 nan 0.000 0.543 620 S N 0.883 116.503 115.700 -0.132 0.000 2.442 620 S HA -0.086 4.384 4.470 0.000 0.000 0.236 620 S C 1.235 175.771 174.600 -0.107 0.000 1.007 620 S CA 1.481 59.618 58.200 -0.105 0.000 0.965 620 S CB 0.064 63.199 63.200 -0.110 0.000 0.773 620 S HN 0.696 nan 8.310 nan 0.000 0.504 621 E N 0.555 120.654 120.200 -0.168 0.000 2.660 621 E HA 0.128 4.478 4.350 0.000 0.000 0.216 621 E C 1.236 177.851 176.600 0.025 0.000 0.986 621 E CA -0.152 56.194 56.400 -0.090 0.000 1.037 621 E CB 0.370 29.969 29.700 -0.168 0.000 1.041 621 E HN 0.757 nan 8.360 nan 0.000 0.480 622 K N 0.410 120.801 120.400 -0.014 0.000 2.444 622 K HA -0.158 4.163 4.320 0.000 0.000 0.200 622 K C 1.829 178.450 176.600 0.035 0.000 1.045 622 K CA 1.456 57.753 56.287 0.017 0.000 0.934 622 K CB -0.076 32.401 32.500 -0.038 0.000 0.756 622 K HN -0.082 nan 8.250 nan 0.000 0.477 623 S N 0.482 116.210 115.700 0.046 0.000 2.406 623 S HA -0.030 4.440 4.470 0.000 0.000 0.228 623 S C 1.627 176.277 174.600 0.083 0.000 1.020 623 S CA 0.789 59.017 58.200 0.046 0.000 0.965 623 S CB 0.043 63.264 63.200 0.035 0.000 0.798 623 S HN 0.449 nan 8.310 nan 0.000 0.488 624 K N -0.971 119.519 120.400 0.150 0.000 2.044 624 K HA 0.153 4.473 4.320 0.000 0.000 0.204 624 K C 0.048 176.799 176.600 0.251 0.000 1.045 624 K CA 0.680 57.084 56.287 0.195 0.000 0.951 624 K CB 0.120 32.777 32.500 0.261 0.000 0.738 624 K HN 0.399 nan 8.250 nan 0.000 0.443 625 F N 0.209 120.224 119.950 0.108 0.000 2.596 625 F HA 0.393 4.920 4.527 0.000 0.000 0.311 625 F C -1.581 174.208 175.800 -0.018 0.000 1.116 625 F CA -1.101 56.880 58.000 -0.032 0.000 0.957 625 F CB 1.752 40.611 39.000 -0.235 0.000 1.250 625 F HN -0.280 nan 8.300 nan 0.000 0.444 626 M N 7.785 126.786 119.600 -1.000 0.000 2.078 626 M HA 0.289 4.769 4.480 0.000 0.000 0.320 626 M C 0.295 175.746 176.300 -1.415 0.000 0.969 626 M CA -0.409 54.374 55.300 -0.861 0.000 0.929 626 M CB 1.746 34.087 32.600 -0.431 0.000 1.504 626 M HN 0.987 nan 8.290 nan 0.000 0.419 627 M N 3.244 121.994 119.600 -1.417 0.000 2.113 627 M HA -0.226 4.255 4.480 0.000 0.000 0.255 627 M C 0.307 176.038 176.300 -0.948 0.000 1.073 627 M CA 2.218 56.659 55.300 -1.431 0.000 1.091 627 M CB -0.305 31.241 32.600 -1.756 0.000 1.309 627 M HN 0.554 nan 8.290 nan 0.000 0.407 628 F N 0.267 119.973 119.950 -0.407 0.000 2.701 628 F HA 0.286 4.813 4.527 0.000 0.000 0.295 628 F C 0.557 176.257 175.800 -0.166 0.000 1.165 628 F CA -0.276 57.596 58.000 -0.213 0.000 1.399 628 F CB -0.829 38.056 39.000 -0.191 0.000 0.996 628 F HN 0.134 nan 8.300 nan 0.000 0.513 629 E N 0.679 120.784 120.200 -0.158 0.000 2.210 629 E HA 0.495 4.846 4.350 0.000 0.000 0.266 629 E C -0.079 176.464 176.600 -0.095 0.000 0.883 629 E CA -0.267 56.062 56.400 -0.117 0.000 0.761 629 E CB 1.389 30.980 29.700 -0.181 0.000 1.156 629 E HN 0.077 nan 8.360 nan 0.000 0.412 630 S N 2.829 118.513 115.700 -0.026 0.000 2.952 630 S HA 0.073 4.544 4.470 0.000 0.000 0.238 630 S C -0.352 174.256 174.600 0.013 0.000 0.780 630 S CA -0.410 57.791 58.200 0.003 0.000 1.150 630 S CB -0.039 63.181 63.200 0.033 0.000 1.320 630 S HN 0.654 nan 8.310 nan 0.000 0.540 631 Q N 1.971 121.773 119.800 0.003 0.000 2.464 631 Q HA -0.163 4.177 4.340 0.000 0.000 0.304 631 Q C -0.451 175.558 176.000 0.016 0.000 1.401 631 Q CA 0.457 56.265 55.803 0.009 0.000 0.806 631 Q CB -2.031 26.715 28.738 0.013 0.000 1.134 631 Q HN 0.669 nan 8.270 nan 0.000 0.411 632 N N -1.000 117.708 118.700 0.014 0.000 2.708 632 N HA -0.209 4.531 4.740 0.000 0.000 0.249 632 N C 0.532 176.060 175.510 0.029 0.000 1.097 632 N CA 1.752 54.812 53.050 0.016 0.000 0.710 632 N CB -0.353 38.142 38.487 0.013 0.000 1.032 632 N HN 0.435 nan 8.380 nan 0.000 0.551 633 K N 1.218 121.640 120.400 0.037 0.000 2.358 633 K HA 0.089 4.409 4.320 0.000 0.000 0.200 633 K C -0.552 176.086 176.600 0.063 0.000 1.030 633 K CA 0.096 56.411 56.287 0.047 0.000 1.097 633 K CB 0.411 32.937 32.500 0.043 0.000 0.862 633 K HN 0.090 nan 8.250 nan 0.000 0.534 634 D N 0.849 121.290 120.400 0.069 0.000 2.699 634 D HA -0.208 4.432 4.640 0.000 0.000 0.239 634 D C -1.032 175.335 176.300 0.113 0.000 1.136 634 D CA 0.750 54.810 54.000 0.101 0.000 0.668 634 D CB -1.309 39.556 40.800 0.109 0.000 1.060 634 D HN 0.273 nan 8.370 nan 0.000 0.429 635 L N 0.545 121.826 121.223 0.096 0.000 2.283 635 L HA 0.167 4.507 4.340 0.000 0.000 0.287 635 L C 1.334 178.247 176.870 0.072 0.000 1.073 635 L CA -0.589 54.301 54.840 0.084 0.000 0.822 635 L CB 0.775 42.878 42.059 0.074 0.000 1.186 635 L HN 0.106 nan 8.230 nan 0.000 0.436 636 L N 2.711 123.953 121.223 0.031 0.000 2.700 636 L HA -0.316 4.024 4.340 0.000 0.000 0.417 636 L C -0.341 176.302 176.870 -0.379 0.000 0.711 636 L CA 1.826 56.570 54.840 -0.160 0.000 3.266 636 L CB -1.287 40.601 42.059 -0.284 0.000 0.570 636 L HN 0.409 nan 8.230 nan 0.000 0.784 637 F N -0.574 119.492 119.950 0.193 0.000 2.613 637 F HA 0.520 5.047 4.527 0.000 0.000 0.314 637 F C 0.596 176.509 175.800 0.189 0.000 1.075 637 F CA -1.233 56.922 58.000 0.258 0.000 0.945 637 F CB 1.134 40.340 39.000 0.343 0.000 1.310 637 F HN -0.323 nan 8.300 nan 0.000 0.467 638 K N 0.995 121.611 120.400 0.360 0.000 2.350 638 K HA 0.065 4.385 4.320 0.000 0.000 0.279 638 K C -0.157 176.493 176.600 0.083 0.000 1.027 638 K CA 0.029 56.383 56.287 0.110 0.000 0.969 638 K CB 0.842 33.252 32.500 -0.150 0.000 0.954 638 K HN 0.572 nan 8.250 nan 0.000 0.474 639 D N 1.614 122.037 120.400 0.039 0.000 2.309 639 D HA -0.133 4.507 4.640 0.000 0.000 0.212 639 D C 1.287 177.569 176.300 -0.029 0.000 0.968 639 D CA 0.648 54.669 54.000 0.035 0.000 0.882 639 D CB 0.109 40.918 40.800 0.015 0.000 0.918 639 D HN 0.292 nan 8.370 nan 0.000 0.503 640 L N 0.316 121.454 121.223 -0.141 0.000 2.610 640 L HA 0.088 4.428 4.340 0.000 0.000 0.232 640 L C 0.098 176.890 176.870 -0.129 0.000 1.149 640 L CA 0.657 55.371 54.840 -0.209 0.000 0.872 640 L CB -0.385 41.410 42.059 -0.439 0.000 0.992 640 L HN -0.242 nan 8.230 nan 0.000 0.447 641 T N 0.210 114.709 114.554 -0.090 0.000 2.832 641 T HA 0.161 4.511 4.350 0.000 0.000 0.296 641 T C 1.083 175.563 174.700 -0.366 0.000 0.968 641 T CA -0.443 61.565 62.100 -0.153 0.000 1.107 641 T CB 1.119 69.751 68.868 -0.393 0.000 0.916 641 T HN 0.065 nan 8.240 nan 0.000 0.517 642 K N 0.964 121.178 120.400 -0.310 0.000 2.335 642 K HA 0.245 4.565 4.320 0.000 0.000 0.195 642 K C 0.754 177.157 176.600 -0.328 0.000 1.058 642 K CA 0.296 56.449 56.287 -0.224 0.000 0.988 642 K CB -0.047 32.404 32.500 -0.081 0.000 0.880 642 K HN 0.853 nan 8.250 nan 0.000 0.513 643 c N -1.511 116.796 118.600 -0.487 0.000 3.176 643 c HA 0.502 5.072 4.570 0.000 0.000 0.343 643 c C -1.624 172.319 174.090 -0.244 0.000 1.332 643 c CA -1.573 54.567 56.329 -0.314 0.000 1.200 643 c CB 0.299 42.778 42.510 -0.051 0.000 1.440 643 c HN -0.035 nan 8.230 nan 0.000 0.458 644 L N 2.583 123.780 121.223 -0.043 0.000 2.282 644 L HA 0.606 4.946 4.340 0.000 0.000 0.288 644 L C -0.009 176.928 176.870 0.112 0.000 1.033 644 L CA 0.035 54.899 54.840 0.040 0.000 0.807 644 L CB 0.679 42.800 42.059 0.103 0.000 1.209 644 L HN 0.875 nan 8.230 nan 0.000 0.423 645 F N 3.335 123.293 119.950 0.014 0.000 2.404 645 F HA 0.507 5.035 4.527 0.000 0.000 0.339 645 F C 0.220 176.055 175.800 0.058 0.000 1.105 645 F CA -0.912 57.103 58.000 0.024 0.000 1.087 645 F CB 0.673 39.674 39.000 0.001 0.000 1.143 645 F HN 0.383 nan 8.300 nan 0.000 0.491 646 K N 4.829 125.163 120.400 -0.110 0.000 2.349 646 K HA 0.374 4.694 4.320 0.000 0.000 0.288 646 K C -0.865 175.493 176.600 -0.403 0.000 1.058 646 K CA -0.643 55.507 56.287 -0.228 0.000 0.953 646 K CB 1.335 33.830 32.500 -0.009 0.000 0.997 646 K HN 0.544 nan 8.250 nan 0.000 0.477 647 V N 4.349 123.979 119.914 -0.473 0.000 2.488 647 V HA 0.100 4.220 4.120 0.000 0.000 0.277 647 V C 0.817 176.886 176.094 -0.041 0.000 1.046 647 V CA -0.550 61.590 62.300 -0.266 0.000 0.986 647 V CB 0.794 32.474 31.823 -0.238 0.000 0.989 647 V HN 0.736 nan 8.190 nan 0.000 0.475 648 R N 3.929 124.472 120.500 0.072 0.000 2.538 648 R HA -0.057 4.284 4.340 0.000 0.000 0.273 648 R C 0.336 176.657 176.300 0.034 0.000 0.967 648 R CA 0.159 56.299 56.100 0.066 0.000 1.101 648 R CB 0.284 30.638 30.300 0.090 0.000 0.908 648 R HN 0.759 nan 8.270 nan 0.000 0.411 649 E N 1.860 122.074 120.200 0.024 0.000 2.436 649 E HA 0.003 4.354 4.350 0.000 0.000 0.262 649 E C 0.972 177.582 176.600 0.018 0.000 1.063 649 E CA 0.804 57.212 56.400 0.014 0.000 0.944 649 E CB 0.311 30.019 29.700 0.013 0.000 0.950 649 E HN 0.894 nan 8.360 nan 0.000 0.444 650 G N 2.320 111.127 108.800 0.012 0.000 2.168 650 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 650 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 650 G C 0.317 175.229 174.900 0.020 0.000 0.977 650 G CA 0.562 45.670 45.100 0.014 0.000 0.659 650 G HN 0.488 nan 8.290 nan 0.000 0.533 651 T N 2.249 116.820 114.554 0.029 0.000 2.737 651 T HA 0.508 4.858 4.350 0.000 0.000 0.296 651 T C 1.053 175.784 174.700 0.051 0.000 0.922 651 T CA 0.539 62.668 62.100 0.049 0.000 1.079 651 T CB 1.107 70.026 68.868 0.085 0.000 0.892 651 T HN 0.750 nan 8.240 nan 0.000 0.514 652 T N 0.965 115.543 114.554 0.041 0.000 2.770 652 T HA 0.229 4.579 4.350 0.000 0.000 0.281 652 T C 1.383 176.146 174.700 0.105 0.000 0.981 652 T CA -0.692 61.446 62.100 0.064 0.000 0.955 652 T CB 0.343 69.204 68.868 -0.012 0.000 1.060 652 T HN 0.608 nan 8.240 nan 0.000 0.531 653 Y N -0.444 119.882 120.300 0.044 0.000 2.293 653 Y HA 0.194 4.744 4.550 0.000 0.000 0.291 653 Y C 2.307 178.308 175.900 0.169 0.000 1.137 653 Y CA 0.888 59.063 58.100 0.126 0.000 1.202 653 Y CB -0.598 37.910 38.460 0.081 0.000 0.990 653 Y HN 0.403 nan 8.280 nan 0.000 0.537 654 K N 1.290 121.190 120.400 -0.833 0.000 2.026 654 K HA -0.175 4.145 4.320 0.000 0.000 0.208 654 K C 1.709 178.128 176.600 -0.302 0.000 1.048 654 K CA 1.980 57.791 56.287 -0.793 0.000 0.929 654 K CB -0.224 31.676 32.500 -1.000 0.000 0.713 654 K HN 0.672 nan 8.250 nan 0.000 0.439 655 E N -0.714 119.386 120.200 -0.166 0.000 2.047 655 E HA -0.162 4.188 4.350 0.000 0.000 0.191 655 E C 1.938 178.576 176.600 0.063 0.000 0.987 655 E CA 1.055 57.430 56.400 -0.042 0.000 0.799 655 E CB -0.301 29.395 29.700 -0.007 0.000 0.752 655 E HN 0.219 nan 8.360 nan 0.000 0.449 656 F N 1.305 121.264 119.950 0.016 0.000 2.095 656 F HA -0.206 4.321 4.527 0.000 0.000 0.298 656 F C 1.852 177.723 175.800 0.117 0.000 1.104 656 F CA 1.107 59.157 58.000 0.083 0.000 1.232 656 F CB -0.022 39.046 39.000 0.114 0.000 0.987 656 F HN -0.045 nan 8.300 nan 0.000 0.475 657 L N 0.416 121.761 121.223 0.204 0.000 2.141 657 L HA 0.200 4.540 4.340 0.000 0.000 0.209 657 L C 1.235 178.188 176.870 0.138 0.000 1.094 657 L CA 1.286 56.272 54.840 0.243 0.000 0.763 657 L CB -1.474 40.940 42.059 0.591 0.000 0.908 657 L HN 0.384 nan 8.230 nan 0.000 0.437 658 G N -0.981 107.868 108.800 0.083 0.000 2.785 658 G HA2 -0.193 3.768 3.960 0.000 0.000 0.686 658 G HA3 -0.193 3.768 3.960 0.000 0.000 0.686 658 G C 0.278 175.268 174.900 0.151 0.000 1.155 658 G CA -0.184 44.950 45.100 0.057 0.000 0.760 658 G HN 0.094 nan 8.290 nan 0.000 0.624 659 D N 0.771 121.231 120.400 0.101 0.000 2.127 659 D HA -0.169 4.471 4.640 0.000 0.000 0.190 659 D C 2.243 178.658 176.300 0.192 0.000 1.000 659 D CA 1.770 55.861 54.000 0.151 0.000 0.839 659 D CB 0.027 40.877 40.800 0.084 0.000 0.955 659 D HN 0.637 nan 8.370 nan 0.000 0.446 660 K N -0.244 120.239 120.400 0.139 0.000 1.991 660 K HA -0.195 4.125 4.320 0.000 0.000 0.212 660 K C 2.264 178.961 176.600 0.161 0.000 1.049 660 K CA 1.114 57.475 56.287 0.122 0.000 0.932 660 K CB -0.366 32.194 32.500 0.100 0.000 0.717 660 K HN -0.009 nan 8.250 nan 0.000 0.441 661 F N 0.798 120.775 119.950 0.044 0.000 2.102 661 F HA -0.240 4.287 4.527 0.001 0.000 0.298 661 F C 2.200 178.046 175.800 0.076 0.000 1.105 661 F CA 1.649 59.673 58.000 0.040 0.000 1.239 661 F CB -0.865 38.152 39.000 0.029 0.000 0.991 661 F HN 0.202 nan 8.300 nan 0.000 0.474 662 Y N 0.930 121.262 120.300 0.053 0.000 2.151 662 Y HA -0.288 4.263 4.550 0.000 0.000 0.284 662 Y C 2.420 178.277 175.900 -0.071 0.000 1.166 662 Y CA 2.512 60.619 58.100 0.012 0.000 1.163 662 Y CB -1.123 37.395 38.460 0.096 0.000 0.974 662 Y HN 0.064 nan 8.280 nan 0.000 0.511 663 T N 0.357 114.825 114.554 -0.143 0.000 2.708 663 T HA -0.194 4.157 4.350 0.000 0.000 0.266 663 T C 2.075 176.615 174.700 -0.267 0.000 1.037 663 T CA 2.368 64.337 62.100 -0.219 0.000 1.146 663 T CB -0.910 67.944 68.868 -0.024 0.000 0.865 663 T HN 0.434 nan 8.240 nan 0.000 0.435 664 V N 0.277 120.051 119.914 -0.234 0.000 2.515 664 V HA -0.052 4.068 4.120 0.000 0.000 0.250 664 V C 2.277 178.143 176.094 -0.380 0.000 1.058 664 V CA 1.025 63.182 62.300 -0.238 0.000 1.064 664 V CB -0.917 30.806 31.823 -0.166 0.000 0.675 664 V HN 0.309 nan 8.190 nan 0.000 0.461 665 I N 2.671 122.883 120.570 -0.598 0.000 2.133 665 I HA -0.163 4.007 4.170 0.000 0.000 0.238 665 I C 3.035 178.668 176.117 -0.805 0.000 1.074 665 I CA 2.211 63.071 61.300 -0.733 0.000 1.342 665 I CB -1.617 35.840 38.000 -0.905 0.000 1.053 665 I HN 0.603 nan 8.210 nan 0.000 0.404 666 S N 0.141 115.266 115.700 -0.959 0.000 2.400 666 S HA -0.207 4.263 4.470 0.000 0.000 0.232 666 S C 2.222 176.631 174.600 -0.317 0.000 1.025 666 S CA 1.659 59.447 58.200 -0.686 0.000 0.993 666 S CB -0.805 62.093 63.200 -0.505 0.000 0.808 666 S HN 0.456 nan 8.310 nan 0.000 0.478 667 S N 1.662 117.210 115.700 -0.254 0.000 2.343 667 S HA -0.065 4.405 4.470 0.000 0.000 0.219 667 S C 1.842 176.403 174.600 -0.065 0.000 1.033 667 S CA 1.208 59.396 58.200 -0.021 0.000 1.014 667 S CB -0.780 62.436 63.200 0.028 0.000 0.915 667 S HN 0.480 nan 8.310 nan 0.000 0.435 668 L N 1.753 122.891 121.223 -0.142 0.000 2.013 668 L HA -0.044 4.297 4.340 0.000 0.000 0.212 668 L C 2.241 179.044 176.870 -0.112 0.000 1.073 668 L CA 2.015 56.781 54.840 -0.124 0.000 0.753 668 L CB -0.659 41.287 42.059 -0.187 0.000 0.890 668 L HN 0.256 nan 8.230 nan 0.000 0.432 669 K N -1.428 118.873 120.400 -0.164 0.000 2.442 669 K HA -0.067 4.253 4.320 0.000 0.000 0.198 669 K C 1.707 178.271 176.600 -0.060 0.000 1.042 669 K CA 1.234 57.468 56.287 -0.088 0.000 0.958 669 K CB -0.135 32.309 32.500 -0.093 0.000 0.766 669 K HN 0.408 nan 8.250 nan 0.000 0.474 670 T N 0.489 114.974 114.554 -0.115 0.000 2.962 670 T HA -0.076 4.275 4.350 0.000 0.000 0.270 670 T C 0.799 175.411 174.700 -0.146 0.000 1.088 670 T CA 0.602 62.645 62.100 -0.095 0.000 1.127 670 T CB -0.135 68.687 68.868 -0.077 0.000 0.883 670 T HN 0.217 nan 8.240 nan 0.000 0.493 671 c N 3.700 122.176 118.600 -0.207 0.000 2.256 671 c HA 0.371 4.941 4.570 0.000 0.000 0.333 671 c C 0.906 174.982 174.090 -0.025 0.000 1.183 671 c CA -1.520 54.713 56.329 -0.161 0.000 1.692 671 c CB -1.373 41.031 42.510 -0.178 0.000 2.274 671 c HN 0.603 nan 8.230 nan 0.000 0.509 672 N N 3.423 122.110 118.700 -0.022 0.000 2.614 672 N HA -0.130 4.611 4.740 0.000 0.000 0.276 672 N C -2.141 173.388 175.510 0.032 0.000 1.119 672 N CA 0.266 53.325 53.050 0.014 0.000 0.742 672 N CB 0.004 38.514 38.487 0.037 0.000 0.900 672 N HN 0.536 nan 8.380 nan 0.000 0.549 673 P HA 0.137 nan 4.420 nan 0.000 0.276 673 P C 0.099 177.420 177.300 0.035 0.000 1.244 673 P CA -0.375 62.748 63.100 0.039 0.000 0.801 673 P CB 0.657 32.385 31.700 0.046 0.000 1.006 674 S N 0.440 116.164 115.700 0.041 0.000 2.596 674 S HA 0.050 4.520 4.470 0.000 0.000 0.260 674 S C 0.868 175.479 174.600 0.018 0.000 1.336 674 S CA -0.169 58.048 58.200 0.028 0.000 0.993 674 S CB 0.071 63.289 63.200 0.030 0.000 0.923 674 S HN 0.361 nan 8.310 nan 0.000 0.567 675 D N 0.677 121.080 120.400 0.005 0.000 2.144 675 D HA -0.029 4.611 4.640 0.000 0.000 0.200 675 D C 1.807 178.105 176.300 -0.003 0.000 0.978 675 D CA 1.150 55.147 54.000 -0.006 0.000 0.833 675 D CB -0.368 40.423 40.800 -0.015 0.000 0.961 675 D HN 0.579 nan 8.370 nan 0.000 0.470 676 I N 0.397 120.967 120.570 -0.000 0.000 2.142 676 I HA -0.243 3.927 4.170 0.000 0.000 0.240 676 I C 2.375 178.496 176.117 0.005 0.000 1.078 676 I CA 0.529 61.828 61.300 -0.003 0.000 1.343 676 I CB -0.213 37.782 38.000 -0.009 0.000 1.046 676 I HN 0.017 nan 8.210 nan 0.000 0.405 677 L N 0.819 122.053 121.223 0.019 0.000 2.013 677 L HA -0.277 4.063 4.340 0.000 0.000 0.212 677 L C 2.531 179.427 176.870 0.043 0.000 1.073 677 L CA 1.937 56.796 54.840 0.033 0.000 0.753 677 L CB -0.794 41.312 42.059 0.077 0.000 0.890 677 L HN 0.259 nan 8.230 nan 0.000 0.432 678 Q N -1.673 118.152 119.800 0.042 0.000 2.050 678 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 678 Q C 2.167 178.210 176.000 0.072 0.000 0.980 678 Q CA 1.692 57.526 55.803 0.052 0.000 0.840 678 Q CB -0.231 28.521 28.738 0.022 0.000 0.898 678 Q HN 0.463 nan 8.270 nan 0.000 0.424 679 M N -0.055 119.569 119.600 0.039 0.000 2.117 679 M HA -0.187 4.293 4.480 0.000 0.000 0.262 679 M C 2.341 178.711 176.300 0.116 0.000 1.065 679 M CA 1.172 56.507 55.300 0.058 0.000 1.114 679 M CB -1.192 31.416 32.600 0.013 0.000 1.361 679 M HN 0.363 nan 8.290 nan 0.000 0.408 680 c N -0.224 118.411 118.600 0.059 0.000 2.446 680 c HA -0.086 4.484 4.570 0.000 0.000 0.277 680 c C 2.973 177.092 174.090 0.049 0.000 1.275 680 c CA 1.106 57.455 56.329 0.033 0.000 1.727 680 c CB -1.069 41.424 42.510 -0.028 0.000 2.010 680 c HN 0.562 nan 8.230 nan 0.000 0.486 681 S N 0.645 116.384 115.700 0.066 0.000 2.382 681 S HA -0.173 4.297 4.470 0.000 0.000 0.228 681 S C 1.518 176.175 174.600 0.095 0.000 1.027 681 S CA 1.442 59.684 58.200 0.070 0.000 0.991 681 S CB -0.512 62.739 63.200 0.086 0.000 0.823 681 S HN 0.668 nan 8.310 nan 0.000 0.469 682 F N 2.551 122.500 119.950 -0.000 0.000 2.146 682 F HA 0.016 4.543 4.527 0.000 0.000 0.298 682 F C 1.702 177.500 175.800 -0.002 0.000 1.096 682 F CA 1.076 59.076 58.000 0.001 0.000 1.275 682 F CB -0.387 38.612 39.000 -0.001 0.000 1.008 682 F HN 0.058 nan 8.300 nan 0.000 0.480 683 L N -0.201 121.076 121.223 0.090 0.000 2.261 683 L HA -0.149 4.192 4.340 0.000 0.000 0.216 683 L C 1.134 177.944 176.870 -0.100 0.000 1.114 683 L CA 1.015 55.851 54.840 -0.006 0.000 0.777 683 L CB -0.731 41.363 42.059 0.059 0.000 0.910 683 L HN 0.276 nan 8.230 nan 0.000 0.440 684 E N -1.269 118.876 120.200 -0.092 0.000 3.078 684 E HA 0.279 4.629 4.350 0.000 0.000 0.233 684 E C 1.227 177.762 176.600 -0.109 0.000 0.746 684 E CA 0.066 56.419 56.400 -0.079 0.000 1.490 684 E CB 0.085 29.764 29.700 -0.035 0.000 1.807 684 E HN -0.012 nan 8.360 nan 0.000 0.463 685 G N -0.066 108.697 108.800 -0.063 0.000 2.608 685 G HA2 -0.011 3.949 3.960 0.000 0.000 0.210 685 G HA3 -0.011 3.949 3.960 0.000 0.000 0.210 685 G C 0.595 175.476 174.900 -0.033 0.000 1.139 685 G CA 0.024 45.090 45.100 -0.058 0.000 0.812 685 G HN 0.101 nan 8.290 nan 0.000 0.529 686 K N 0.000 120.397 120.400 -0.005 0.000 2.780 686 K HA 0.000 4.320 4.320 0.000 0.000 0.191 686 K CA 0.000 56.303 56.287 0.026 0.000 0.838 686 K CB 0.000 32.532 32.500 0.053 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543