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 2qje_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 176.017 175.900 0.194 0.000 1.272 342 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 342 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 343 T N 0.121 114.955 114.554 0.467 0.000 3.255 343 T HA 0.575 4.956 4.350 0.051 0.000 0.243 343 T C -0.285 174.586 174.700 0.285 0.000 1.057 343 T CA -0.305 62.103 62.100 0.514 0.000 1.121 343 T CB 0.078 69.072 68.868 0.211 0.000 1.104 343 T HN 0.060 nan 8.240 nan 0.000 0.571 344 R N 0.596 121.304 120.500 0.346 0.000 2.562 344 R HA 0.711 5.081 4.340 0.051 0.000 0.298 344 R C -1.520 174.873 176.300 0.155 0.000 0.961 344 R CA -0.686 55.522 56.100 0.179 0.000 0.881 344 R CB 2.080 32.460 30.300 0.134 0.000 1.159 344 R HN 0.241 nan 8.270 nan 0.000 0.450 345 V N 4.401 124.369 119.914 0.090 0.000 2.443 345 V HA 0.260 4.411 4.120 0.051 0.000 0.293 345 V C -0.477 175.649 176.094 0.053 0.000 1.021 345 V CA -0.813 61.543 62.300 0.094 0.000 0.848 345 V CB 2.013 33.925 31.823 0.149 0.000 0.998 345 V HN 0.481 nan 8.190 nan 0.000 0.424 346 V N 5.215 125.151 119.914 0.036 0.000 2.408 346 V HA 0.213 4.364 4.120 0.051 0.000 0.267 346 V C 0.028 176.149 176.094 0.045 0.000 1.047 346 V CA -0.349 61.961 62.300 0.018 0.000 0.937 346 V CB 0.923 32.739 31.823 -0.010 0.000 0.999 346 V HN 0.837 nan 8.190 nan 0.000 0.472 347 W N 5.410 126.639 121.300 -0.119 0.000 2.261 347 W HA 0.333 5.023 4.660 0.050 0.000 0.323 347 W C -0.228 176.272 176.519 -0.031 0.000 1.243 347 W CA -0.645 56.667 57.345 -0.055 0.000 1.210 347 W CB 1.600 31.009 29.460 -0.084 0.000 1.149 347 W HN 0.555 nan 8.180 nan 0.000 0.562 348 c N 6.004 124.396 118.600 -0.346 0.000 2.255 348 c HA 0.712 5.313 4.570 0.051 0.000 0.326 348 c C 0.356 174.452 174.090 0.010 0.000 1.258 348 c CA -0.319 55.922 56.329 -0.147 0.000 1.676 348 c CB -0.924 41.446 42.510 -0.234 0.000 2.314 348 c HN 0.579 nan 8.230 nan 0.000 0.509 349 A N 5.013 127.906 122.820 0.122 0.000 2.306 349 A HA 0.702 5.052 4.320 0.051 0.000 0.314 349 A C -0.592 177.018 177.584 0.043 0.000 1.164 349 A CA -0.327 51.805 52.037 0.159 0.000 0.822 349 A CB 0.804 19.906 19.000 0.170 0.000 1.130 349 A HN 0.789 nan 8.150 nan 0.000 0.496 350 V N 2.503 122.434 119.914 0.029 0.000 2.294 350 V HA 0.650 4.800 4.120 0.051 0.000 0.272 350 V C 0.707 176.775 176.094 -0.042 0.000 1.027 350 V CA 0.849 63.127 62.300 -0.037 0.000 0.823 350 V CB -0.216 31.565 31.823 -0.071 0.000 1.030 350 V HN 1.942 nan 8.190 nan 0.000 0.457 351 G N 7.076 115.847 108.800 -0.048 0.000 2.619 351 G HA2 -0.066 3.925 3.960 0.051 0.000 0.686 351 G HA3 -0.066 3.925 3.960 0.051 0.000 0.686 351 G C -1.832 173.061 174.900 -0.012 0.000 1.256 351 G CA -0.197 44.873 45.100 -0.050 0.000 0.826 351 G HN 0.456 nan 8.290 nan 0.000 0.619 352 P HA -0.036 nan 4.420 nan 0.000 0.219 352 P C 1.187 178.501 177.300 0.023 0.000 1.150 352 P CA 1.631 64.734 63.100 0.005 0.000 0.814 352 P CB 0.211 31.909 31.700 -0.003 0.000 0.787 353 E N 0.178 120.395 120.200 0.029 0.000 2.107 353 E HA -0.130 4.250 4.350 0.051 0.000 0.191 353 E C 2.110 178.751 176.600 0.069 0.000 0.982 353 E CA 0.810 57.240 56.400 0.050 0.000 0.809 353 E CB -0.150 29.586 29.700 0.060 0.000 0.756 353 E HN 0.407 nan 8.360 nan 0.000 0.459 354 E N 0.550 120.794 120.200 0.073 0.000 2.152 354 E HA -0.193 4.187 4.350 0.051 0.000 0.192 354 E C 2.094 178.757 176.600 0.106 0.000 0.983 354 E CA 0.483 56.945 56.400 0.103 0.000 0.818 354 E CB 0.050 29.819 29.700 0.115 0.000 0.758 354 E HN 0.226 nan 8.360 nan 0.000 0.467 355 Q N 1.596 121.441 119.800 0.075 0.000 2.061 355 Q HA -0.246 4.124 4.340 0.051 0.000 0.204 355 Q C 2.165 178.197 176.000 0.054 0.000 0.984 355 Q CA 1.722 57.563 55.803 0.063 0.000 0.846 355 Q CB 0.020 28.779 28.738 0.034 0.000 0.902 355 Q HN 0.019 nan 8.270 nan 0.000 0.421 356 K N 0.520 120.948 120.400 0.047 0.000 2.009 356 K HA -0.229 4.122 4.320 0.051 0.000 0.210 356 K C 2.186 178.814 176.600 0.046 0.000 1.049 356 K CA 1.794 58.104 56.287 0.038 0.000 0.929 356 K CB -0.141 32.384 32.500 0.041 0.000 0.714 356 K HN 0.055 nan 8.250 nan 0.000 0.440 357 K N 0.221 120.667 120.400 0.076 0.000 2.147 357 K HA -0.165 4.185 4.320 0.051 0.000 0.205 357 K C 2.201 178.852 176.600 0.085 0.000 1.049 357 K CA 1.441 57.786 56.287 0.097 0.000 0.936 357 K CB -0.238 32.342 32.500 0.134 0.000 0.722 357 K HN 0.321 nan 8.250 nan 0.000 0.446 358 c N 1.318 119.990 118.600 0.120 0.000 2.446 358 c HA -0.042 4.559 4.570 0.051 0.000 0.277 358 c C 2.516 176.616 174.090 0.017 0.000 1.275 358 c CA 0.918 57.343 56.329 0.160 0.000 1.727 358 c CB -0.635 41.978 42.510 0.171 0.000 2.010 358 c HN 0.539 nan 8.230 nan 0.000 0.486 359 Q N -0.259 119.532 119.800 -0.015 0.000 2.124 359 Q HA -0.241 4.129 4.340 0.051 0.000 0.202 359 Q C 2.291 178.220 176.000 -0.119 0.000 0.977 359 Q CA 1.763 57.529 55.803 -0.061 0.000 0.850 359 Q CB -0.193 28.525 28.738 -0.032 0.000 0.901 359 Q HN 0.738 nan 8.270 nan 0.000 0.429 360 Q N -0.579 119.134 119.800 -0.145 0.000 2.050 360 Q HA -0.202 4.168 4.340 0.051 0.000 0.202 360 Q C 1.735 177.423 176.000 -0.520 0.000 0.980 360 Q CA 1.378 57.019 55.803 -0.271 0.000 0.840 360 Q CB -0.260 28.330 28.738 -0.246 0.000 0.898 360 Q HN 0.471 nan 8.270 nan 0.000 0.424 361 W N 0.816 121.588 121.300 -0.879 0.000 2.358 361 W HA -0.138 4.554 4.660 0.052 0.000 0.303 361 W C 2.451 178.637 176.519 -0.556 0.000 1.208 361 W CA 1.455 58.179 57.345 -1.035 0.000 1.274 361 W CB -0.825 28.181 29.460 -0.757 0.000 1.138 361 W HN 0.010 nan 8.180 nan 0.000 0.515 362 S N -0.011 115.502 115.700 -0.313 0.000 2.356 362 S HA -0.290 4.211 4.470 0.051 0.000 0.223 362 S C 1.925 176.413 174.600 -0.187 0.000 1.032 362 S CA 1.964 59.987 58.200 -0.295 0.000 1.005 362 S CB -0.517 62.555 63.200 -0.213 0.000 0.867 362 S HN 0.461 nan 8.310 nan 0.000 0.449 363 Q N 0.150 119.851 119.800 -0.165 0.000 2.014 363 Q HA -0.140 4.231 4.340 0.051 0.000 0.207 363 Q C 2.453 178.406 176.000 -0.079 0.000 0.993 363 Q CA 1.958 57.696 55.803 -0.107 0.000 0.850 363 Q CB -0.174 28.500 28.738 -0.107 0.000 0.916 363 Q HN 0.478 nan 8.270 nan 0.000 0.417 364 Q N -0.437 119.279 119.800 -0.140 0.000 2.291 364 Q HA -0.091 4.280 4.340 0.051 0.000 0.206 364 Q C 1.699 177.813 176.000 0.189 0.000 0.976 364 Q CA 1.430 57.211 55.803 -0.036 0.000 0.875 364 Q CB 0.056 28.614 28.738 -0.300 0.000 0.927 364 Q HN 0.406 nan 8.270 nan 0.000 0.450 365 S N -1.652 114.101 115.700 0.087 0.000 2.597 365 S HA 0.304 4.804 4.470 0.051 0.000 0.224 365 S C 1.212 175.867 174.600 0.092 0.000 0.955 365 S CA 0.289 58.606 58.200 0.196 0.000 0.933 365 S CB 0.340 63.607 63.200 0.112 0.000 0.788 365 S HN 0.386 nan 8.310 nan 0.000 0.488 366 G N 1.699 110.531 108.800 0.053 0.000 2.225 366 G HA2 -0.336 3.655 3.960 0.051 0.000 0.267 366 G HA3 -0.336 3.655 3.960 0.051 0.000 0.267 366 G C 0.272 175.177 174.900 0.008 0.000 1.024 366 G CA 0.232 45.352 45.100 0.033 0.000 0.784 366 G HN 0.652 nan 8.290 nan 0.000 0.507 367 Q N -2.410 117.374 119.800 -0.027 0.000 2.503 367 Q HA -0.209 4.162 4.340 0.051 0.000 0.267 367 Q C 1.245 177.224 176.000 -0.035 0.000 1.030 367 Q CA 0.814 56.586 55.803 -0.052 0.000 1.041 367 Q CB -1.265 27.455 28.738 -0.030 0.000 1.406 367 Q HN 0.606 nan 8.270 nan 0.000 0.524 368 N N -0.325 118.363 118.700 -0.020 0.000 2.459 368 N HA 0.003 4.774 4.740 0.051 0.000 0.181 368 N C 0.132 175.614 175.510 -0.046 0.000 1.046 368 N CA 0.768 53.827 53.050 0.014 0.000 0.904 368 N CB 0.550 39.081 38.487 0.074 0.000 0.964 368 N HN 0.058 nan 8.380 nan 0.000 0.444 369 V N 0.625 120.436 119.914 -0.171 0.000 2.588 369 V HA 0.357 4.507 4.120 0.051 0.000 0.304 369 V C 0.148 176.063 176.094 -0.299 0.000 1.042 369 V CA -0.685 61.427 62.300 -0.314 0.000 0.877 369 V CB 1.878 33.239 31.823 -0.770 0.000 0.996 369 V HN 0.152 nan 8.190 nan 0.000 0.425 370 T N 0.909 115.350 114.554 -0.189 0.000 2.883 370 T HA 0.723 5.103 4.350 0.051 0.000 0.284 370 T C -0.501 174.145 174.700 -0.089 0.000 1.041 370 T CA -0.692 61.329 62.100 -0.132 0.000 1.007 370 T CB 1.870 70.698 68.868 -0.067 0.000 1.220 370 T HN 0.627 nan 8.240 nan 0.000 0.552 371 c N 0.871 119.444 118.600 -0.046 0.000 2.634 371 c HA 0.966 5.566 4.570 0.051 0.000 0.313 371 c C 0.269 174.365 174.090 0.010 0.000 1.198 371 c CA -0.762 55.574 56.329 0.010 0.000 1.605 371 c CB 0.674 43.198 42.510 0.024 0.000 2.196 371 c HN 1.232 nan 8.230 nan 0.000 0.486 372 A N 1.727 124.561 122.820 0.023 0.000 2.365 372 A HA 0.896 5.247 4.320 0.051 0.000 0.318 372 A C -0.461 177.127 177.584 0.006 0.000 1.091 372 A CA -0.217 51.819 52.037 -0.002 0.000 0.763 372 A CB 1.043 20.028 19.000 -0.025 0.000 1.248 372 A HN 0.813 nan 8.150 nan 0.000 0.442 373 T N 1.141 115.691 114.554 -0.006 0.000 2.841 373 T HA 0.739 5.119 4.350 0.051 0.000 0.283 373 T C -0.184 174.499 174.700 -0.029 0.000 1.000 373 T CA 0.081 62.177 62.100 -0.007 0.000 0.977 373 T CB 1.630 70.498 68.868 0.001 0.000 0.979 373 T HN 1.342 nan 8.240 nan 0.000 0.446 374 A N 1.306 124.102 122.820 -0.041 0.000 2.430 374 A HA 0.754 5.105 4.320 0.051 0.000 0.300 374 A C 0.999 178.542 177.584 -0.067 0.000 1.124 374 A CA -0.665 51.337 52.037 -0.058 0.000 0.766 374 A CB 1.358 20.312 19.000 -0.076 0.000 1.328 374 A HN 0.668 nan 8.150 nan 0.000 0.424 375 S N -0.388 115.269 115.700 -0.072 0.000 2.461 375 S HA 0.084 4.585 4.470 0.051 0.000 0.228 375 S C 0.895 175.428 174.600 -0.112 0.000 1.005 375 S CA 1.381 59.531 58.200 -0.083 0.000 0.942 375 S CB -0.182 62.976 63.200 -0.070 0.000 0.776 375 S HN 1.161 nan 8.310 nan 0.000 0.514 376 T N -2.740 111.744 114.554 -0.115 0.000 2.883 376 T HA 0.369 4.749 4.350 0.051 0.000 0.296 376 T C 0.760 175.353 174.700 -0.179 0.000 1.117 376 T CA -0.592 61.423 62.100 -0.142 0.000 1.006 376 T CB 1.357 70.157 68.868 -0.113 0.000 1.191 376 T HN -0.197 nan 8.240 nan 0.000 0.508 377 T N 0.898 115.295 114.554 -0.262 0.000 2.833 377 T HA -0.092 4.289 4.350 0.051 0.000 0.269 377 T C 1.363 175.859 174.700 -0.340 0.000 1.054 377 T CA 1.530 63.387 62.100 -0.406 0.000 1.135 377 T CB -0.450 67.890 68.868 -0.880 0.000 0.869 377 T HN 0.671 nan 8.240 nan 0.000 0.466 378 D N 1.325 121.575 120.400 -0.249 0.000 2.144 378 D HA -0.095 4.575 4.640 0.051 0.000 0.200 378 D C 1.645 177.873 176.300 -0.120 0.000 0.978 378 D CA 0.952 54.864 54.000 -0.148 0.000 0.833 378 D CB -0.159 40.594 40.800 -0.079 0.000 0.961 378 D HN 0.344 nan 8.370 nan 0.000 0.470 379 D N 0.362 120.692 120.400 -0.117 0.000 2.149 379 D HA -0.078 4.593 4.640 0.051 0.000 0.201 379 D C 2.173 178.409 176.300 -0.107 0.000 0.972 379 D CA 0.332 54.274 54.000 -0.096 0.000 0.835 379 D CB -0.403 40.347 40.800 -0.084 0.000 0.966 379 D HN 0.167 nan 8.370 nan 0.000 0.476 380 c N 0.544 119.063 118.600 -0.135 0.000 2.429 380 c HA -0.052 4.549 4.570 0.051 0.000 0.277 380 c C 2.842 176.844 174.090 -0.147 0.000 1.262 380 c CA 0.056 56.298 56.329 -0.145 0.000 1.733 380 c CB -0.910 41.495 42.510 -0.175 0.000 2.010 380 c HN 0.329 nan 8.230 nan 0.000 0.483 381 I N 0.039 120.518 120.570 -0.150 0.000 2.286 381 I HA -0.176 4.025 4.170 0.051 0.000 0.248 381 I C 2.337 178.391 176.117 -0.105 0.000 1.115 381 I CA 1.345 62.566 61.300 -0.131 0.000 1.392 381 I CB -0.369 37.558 38.000 -0.121 0.000 1.065 381 I HN 0.158 nan 8.210 nan 0.000 0.418 382 V N 1.027 120.885 119.914 -0.094 0.000 2.358 382 V HA -0.240 3.910 4.120 0.051 0.000 0.246 382 V C 2.339 178.388 176.094 -0.074 0.000 1.047 382 V CA 1.527 63.781 62.300 -0.076 0.000 1.035 382 V CB -0.434 31.349 31.823 -0.066 0.000 0.658 382 V HN 0.361 nan 8.190 nan 0.000 0.452 383 L N -0.407 120.767 121.223 -0.081 0.000 2.083 383 L HA -0.144 4.226 4.340 0.051 0.000 0.209 383 L C 2.428 179.250 176.870 -0.081 0.000 1.083 383 L CA 1.028 55.822 54.840 -0.076 0.000 0.752 383 L CB -0.794 41.218 42.059 -0.079 0.000 0.899 383 L HN 0.196 nan 8.230 nan 0.000 0.433 384 V N -0.093 119.762 119.914 -0.098 0.000 2.427 384 V HA -0.243 3.908 4.120 0.051 0.000 0.248 384 V C 2.380 178.428 176.094 -0.077 0.000 1.051 384 V CA 1.401 63.642 62.300 -0.098 0.000 1.048 384 V CB -0.273 31.477 31.823 -0.122 0.000 0.666 384 V HN 0.345 nan 8.190 nan 0.000 0.456 385 L N -0.508 120.671 121.223 -0.074 0.000 2.093 385 L HA -0.153 4.218 4.340 0.051 0.000 0.208 385 L C 2.531 179.369 176.870 -0.053 0.000 1.085 385 L CA 1.563 56.365 54.840 -0.063 0.000 0.755 385 L CB -0.364 41.657 42.059 -0.063 0.000 0.904 385 L HN 0.284 nan 8.230 nan 0.000 0.435 386 K N -0.556 119.813 120.400 -0.053 0.000 2.296 386 K HA 0.030 4.380 4.320 0.051 0.000 0.200 386 K C 1.220 177.793 176.600 -0.045 0.000 1.048 386 K CA 0.735 56.995 56.287 -0.046 0.000 0.966 386 K CB 0.113 32.586 32.500 -0.045 0.000 0.754 386 K HN 0.436 nan 8.250 nan 0.000 0.466 387 G N 1.640 110.411 108.800 -0.049 0.000 2.141 387 G HA2 -0.255 3.736 3.960 0.051 0.000 0.231 387 G HA3 -0.255 3.736 3.960 0.051 0.000 0.231 387 G C 0.394 175.267 174.900 -0.046 0.000 0.984 387 G CA 0.320 45.392 45.100 -0.046 0.000 0.660 387 G HN 0.403 nan 8.290 nan 0.000 0.525 388 E N -0.246 119.924 120.200 -0.049 0.000 2.385 388 E HA 0.486 4.867 4.350 0.051 0.000 0.194 388 E C 1.252 177.822 176.600 -0.050 0.000 1.013 388 E CA 0.765 57.137 56.400 -0.046 0.000 0.866 388 E CB 0.407 30.080 29.700 -0.044 0.000 0.832 388 E HN 0.844 nan 8.360 nan 0.000 0.500 389 A N 0.261 123.042 122.820 -0.065 0.000 2.454 389 A HA 0.331 4.682 4.320 0.051 0.000 0.302 389 A C -0.446 177.085 177.584 -0.088 0.000 1.079 389 A CA -0.739 51.249 52.037 -0.080 0.000 0.731 389 A CB 1.424 20.357 19.000 -0.112 0.000 1.299 389 A HN -0.121 nan 8.150 nan 0.000 0.413 390 D N 0.071 120.416 120.400 -0.091 0.000 2.369 390 D HA 0.395 5.066 4.640 0.051 0.000 0.231 390 D C 0.813 177.024 176.300 -0.149 0.000 0.967 390 D CA 1.773 55.727 54.000 -0.076 0.000 0.905 390 D CB 0.587 41.384 40.800 -0.006 0.000 1.044 390 D HN 0.798 nan 8.370 nan 0.000 0.487 391 A N 0.006 122.649 122.820 -0.296 0.000 2.568 391 A HA 0.746 5.097 4.320 0.051 0.000 0.291 391 A C -1.703 175.263 177.584 -1.031 0.000 1.159 391 A CA -0.681 51.063 52.037 -0.489 0.000 0.679 391 A CB 1.395 20.182 19.000 -0.354 0.000 1.285 391 A HN 0.189 nan 8.150 nan 0.000 0.428 392 L N -1.972 118.650 121.223 -1.000 0.000 2.866 392 L HA 0.666 5.037 4.340 0.051 0.000 0.262 392 L C -1.360 175.304 176.870 -0.342 0.000 0.986 392 L CA -0.909 53.303 54.840 -1.047 0.000 0.925 392 L CB 1.702 43.414 42.059 -0.579 0.000 1.484 392 L HN 0.669 nan 8.230 nan 0.000 0.414 393 N N 1.310 120.023 118.700 0.022 0.000 2.472 393 N HA 0.712 5.483 4.740 0.051 0.000 0.277 393 N C -1.502 174.061 175.510 0.088 0.000 1.081 393 N CA -0.153 52.991 53.050 0.158 0.000 0.973 393 N CB 0.993 39.591 38.487 0.186 0.000 1.105 393 N HN 0.703 nan 8.380 nan 0.000 0.470 394 L N 1.545 122.826 121.223 0.097 0.000 2.381 394 L HA 0.387 4.758 4.340 0.051 0.000 0.268 394 L C -0.164 176.678 176.870 -0.046 0.000 0.997 394 L CA -1.258 53.624 54.840 0.069 0.000 0.818 394 L CB 1.884 44.009 42.059 0.109 0.000 1.310 394 L HN 0.588 nan 8.230 nan 0.000 0.416 395 D N 1.009 121.273 120.400 -0.228 0.000 2.399 395 D HA 0.122 4.793 4.640 0.051 0.000 0.241 395 D C 1.349 177.685 176.300 0.061 0.000 1.133 395 D CA 0.459 54.161 54.000 -0.497 0.000 0.890 395 D CB 1.770 42.348 40.800 -0.369 0.000 1.201 395 D HN 0.616 nan 8.370 nan 0.000 0.432 396 G N 2.280 111.230 108.800 0.250 0.000 2.503 396 G HA2 -0.285 3.705 3.960 0.051 0.000 0.221 396 G HA3 -0.285 3.705 3.960 0.051 0.000 0.221 396 G C 1.399 176.529 174.900 0.383 0.000 1.131 396 G CA 0.831 46.173 45.100 0.403 0.000 0.756 396 G HN 0.652 nan 8.290 nan 0.000 0.572 397 G N -0.385 108.540 108.800 0.209 0.000 2.432 397 G HA2 -0.147 3.843 3.960 0.051 0.000 0.219 397 G HA3 -0.147 3.843 3.960 0.051 0.000 0.219 397 G C 1.559 176.485 174.900 0.044 0.000 1.135 397 G CA 0.984 46.118 45.100 0.056 0.000 0.767 397 G HN 0.478 nan 8.290 nan 0.000 0.550 398 Y N 0.131 120.514 120.300 0.137 0.000 2.420 398 Y HA 0.278 4.860 4.550 0.053 0.000 0.292 398 Y C 2.579 178.527 175.900 0.080 0.000 1.119 398 Y CA -0.462 57.686 58.100 0.080 0.000 1.229 398 Y CB -0.207 38.265 38.460 0.020 0.000 1.026 398 Y HN 0.119 nan 8.280 nan 0.000 0.554 399 I N -1.025 119.711 120.570 0.278 0.000 2.361 399 I HA -0.360 3.840 4.170 0.051 0.000 0.251 399 I C 2.239 178.452 176.117 0.160 0.000 1.133 399 I CA 1.591 63.022 61.300 0.218 0.000 1.413 399 I CB -0.349 37.840 38.000 0.314 0.000 1.073 399 I HN 0.218 nan 8.210 nan 0.000 0.424 400 Y N 1.494 121.856 120.300 0.104 0.000 2.200 400 Y HA -0.254 4.328 4.550 0.053 0.000 0.290 400 Y C 2.649 178.497 175.900 -0.086 0.000 1.137 400 Y CA 2.089 60.219 58.100 0.049 0.000 1.163 400 Y CB -0.447 38.036 38.460 0.037 0.000 0.988 400 Y HN 0.030 nan 8.280 nan 0.000 0.518 401 T N 0.667 115.267 114.554 0.076 0.000 2.674 401 T HA -0.199 4.182 4.350 0.051 0.000 0.265 401 T C 2.113 176.719 174.700 -0.157 0.000 1.039 401 T CA 1.632 63.721 62.100 -0.018 0.000 1.150 401 T CB -0.818 68.127 68.868 0.128 0.000 0.864 401 T HN 0.484 nan 8.240 nan 0.000 0.427 402 A N 1.361 124.109 122.820 -0.120 0.000 1.933 402 A HA 0.132 4.482 4.320 0.051 0.000 0.218 402 A C 2.633 180.020 177.584 -0.328 0.000 1.175 402 A CA 1.837 53.775 52.037 -0.166 0.000 0.628 402 A CB -1.382 17.560 19.000 -0.096 0.000 0.814 402 A HN 0.514 nan 8.150 nan 0.000 0.444 403 G N -0.180 108.269 108.800 -0.584 0.000 2.440 403 G HA2 -0.256 3.735 3.960 0.051 0.000 0.218 403 G HA3 -0.256 3.735 3.960 0.051 0.000 0.218 403 G C 1.637 175.892 174.900 -1.075 0.000 1.154 403 G CA 1.110 45.428 45.100 -1.303 0.000 0.767 403 G HN 0.583 nan 8.290 nan 0.000 0.552 404 K N -0.560 119.380 120.400 -0.768 0.000 2.288 404 K HA 0.007 4.358 4.320 0.051 0.000 0.201 404 K C 2.015 178.475 176.600 -0.234 0.000 1.048 404 K CA 0.665 56.712 56.287 -0.399 0.000 0.956 404 K CB -0.110 32.175 32.500 -0.359 0.000 0.746 404 K HN 0.316 nan 8.250 nan 0.000 0.461 405 c N 0.307 118.767 118.600 -0.233 0.000 2.626 405 c HA 0.192 4.793 4.570 0.051 0.000 0.266 405 c C 1.443 175.462 174.090 -0.119 0.000 1.317 405 c CA 0.282 56.525 56.329 -0.143 0.000 1.716 405 c CB -0.851 41.585 42.510 -0.124 0.000 1.819 405 c HN 0.766 nan 8.230 nan 0.000 0.578 406 G N 0.448 109.162 108.800 -0.143 0.000 2.159 406 G HA2 -0.182 3.809 3.960 0.051 0.000 0.227 406 G HA3 -0.182 3.809 3.960 0.051 0.000 0.227 406 G C -0.022 174.837 174.900 -0.068 0.000 0.986 406 G CA -0.304 44.748 45.100 -0.080 0.000 0.651 406 G HN 0.482 nan 8.290 nan 0.000 0.523 407 L N 0.590 121.749 121.223 -0.107 0.000 2.421 407 L HA 0.734 5.104 4.340 0.051 0.000 0.263 407 L C 0.985 177.837 176.870 -0.031 0.000 1.122 407 L CA -0.969 53.830 54.840 -0.069 0.000 0.804 407 L CB 1.449 43.456 42.059 -0.086 0.000 1.150 407 L HN 0.261 nan 8.230 nan 0.000 0.457 408 V N -0.681 119.239 119.914 0.010 0.000 2.914 408 V HA 0.623 4.773 4.120 0.051 0.000 0.314 408 V C -2.601 173.522 176.094 0.049 0.000 1.084 408 V CA -2.331 60.006 62.300 0.062 0.000 0.963 408 V CB 1.632 33.498 31.823 0.071 0.000 1.025 408 V HN 0.559 nan 8.190 nan 0.000 0.432 409 P HA 0.290 nan 4.420 nan 0.000 0.276 409 P C 0.141 177.445 177.300 0.008 0.000 1.230 409 P CA 0.024 63.120 63.100 -0.007 0.000 0.776 409 P CB 2.117 33.767 31.700 -0.084 0.000 0.888 410 V N 3.319 123.242 119.914 0.016 0.000 2.854 410 V HA 0.203 4.354 4.120 0.051 0.000 0.236 410 V C 0.943 177.071 176.094 0.056 0.000 1.157 410 V CA 0.864 63.195 62.300 0.052 0.000 1.187 410 V CB -0.141 31.733 31.823 0.085 0.000 0.949 410 V HN 0.397 nan 8.190 nan 0.000 0.488 411 L N -0.489 120.775 121.223 0.070 0.000 2.424 411 L HA 0.837 5.208 4.340 0.051 0.000 0.258 411 L C -0.833 176.072 176.870 0.059 0.000 0.995 411 L CA -0.523 54.365 54.840 0.080 0.000 0.821 411 L CB 2.168 44.313 42.059 0.144 0.000 1.383 411 L HN 0.174 nan 8.230 nan 0.000 0.410 412 A N 1.099 123.943 122.820 0.040 0.000 2.355 412 A HA 0.616 4.967 4.320 0.051 0.000 0.324 412 A C -0.697 176.930 177.584 0.071 0.000 1.117 412 A CA -0.573 51.491 52.037 0.044 0.000 0.785 412 A CB 1.015 20.028 19.000 0.021 0.000 1.254 412 A HN 0.724 nan 8.150 nan 0.000 0.453 413 E N 0.828 121.088 120.200 0.101 0.000 2.414 413 E HA 0.065 4.445 4.350 0.051 0.000 0.263 413 E C -0.584 176.008 176.600 -0.013 0.000 1.000 413 E CA 0.366 56.774 56.400 0.014 0.000 0.914 413 E CB 0.492 30.221 29.700 0.047 0.000 0.948 413 E HN 0.590 nan 8.360 nan 0.000 0.444 414 N N 1.984 120.628 118.700 -0.094 0.000 2.352 414 N HA 0.213 4.984 4.740 0.051 0.000 0.291 414 N C -0.986 174.455 175.510 -0.115 0.000 1.040 414 N CA -0.633 52.376 53.050 -0.068 0.000 0.864 414 N CB 1.179 39.635 38.487 -0.051 0.000 1.440 414 N HN 0.363 nan 8.380 nan 0.000 0.483 415 R N 1.290 121.736 120.500 -0.090 0.000 2.893 415 R HA 0.497 4.867 4.340 0.051 0.000 0.245 415 R C -0.416 175.837 176.300 -0.080 0.000 1.192 415 R CA -1.020 55.015 56.100 -0.108 0.000 1.077 415 R CB 0.499 30.726 30.300 -0.121 0.000 1.253 415 R HN 0.146 nan 8.270 nan 0.000 0.505 416 K N 1.145 121.493 120.400 -0.087 0.000 2.586 416 K HA 0.010 4.361 4.320 0.051 0.000 0.280 416 K C -0.188 176.374 176.600 -0.063 0.000 0.972 416 K CA 0.460 56.703 56.287 -0.074 0.000 1.040 416 K CB 0.113 32.560 32.500 -0.088 0.000 0.870 416 K HN 0.882 nan 8.250 nan 0.000 0.497 417 S N -0.419 115.253 115.700 -0.046 0.000 2.599 417 S HA 0.428 4.929 4.470 0.051 0.000 0.287 417 S C 0.007 174.576 174.600 -0.053 0.000 1.105 417 S CA -0.934 57.245 58.200 -0.034 0.000 0.899 417 S CB 1.944 65.156 63.200 0.020 0.000 1.100 417 S HN 0.342 nan 8.310 nan 0.000 0.482 418 S N 0.419 116.078 115.700 -0.070 0.000 2.663 418 S HA 0.462 4.962 4.470 0.051 0.000 0.243 418 S C -0.143 174.392 174.600 -0.109 0.000 1.009 418 S CA -0.307 57.843 58.200 -0.083 0.000 0.988 418 S CB -0.171 62.975 63.200 -0.090 0.000 0.896 418 S HN 0.640 nan 8.310 nan 0.000 0.502 419 K N 0.050 120.371 120.400 -0.132 0.000 2.556 419 K HA 0.385 4.736 4.320 0.051 0.000 0.289 419 K C -0.764 175.723 176.600 -0.187 0.000 1.040 419 K CA -0.695 55.441 56.287 -0.250 0.000 0.894 419 K CB 0.339 32.566 32.500 -0.454 0.000 1.547 419 K HN -0.030 nan 8.250 nan 0.000 0.417 420 H N -1.039 118.017 119.070 -0.023 0.000 2.822 420 H HA -0.185 4.401 4.556 0.050 0.000 0.295 420 H C 0.742 176.058 175.328 -0.020 0.000 1.151 420 H CA 1.229 57.266 56.048 -0.018 0.000 1.151 420 H CB -2.023 27.729 29.762 -0.017 0.000 1.343 420 H HN 0.562 nan 8.280 nan 0.000 0.382 421 S N -1.634 114.087 115.700 0.034 0.000 2.368 421 S HA -0.153 4.348 4.470 0.051 0.000 0.224 421 S C 2.309 176.919 174.600 0.017 0.000 1.029 421 S CA 1.179 59.388 58.200 0.014 0.000 0.988 421 S CB -0.114 63.076 63.200 -0.016 0.000 0.838 421 S HN 0.377 nan 8.310 nan 0.000 0.462 422 S N 1.490 117.201 115.700 0.017 0.000 2.383 422 S HA -0.001 4.499 4.470 0.051 0.000 0.229 422 S C 0.720 175.332 174.600 0.020 0.000 1.030 422 S CA 0.875 59.083 58.200 0.014 0.000 1.002 422 S CB -1.055 62.152 63.200 0.012 0.000 0.829 422 S HN 0.566 nan 8.310 nan 0.000 0.467 423 L N 1.185 122.428 121.223 0.034 0.000 2.418 423 L HA 0.610 4.981 4.340 0.051 0.000 0.265 423 L C -0.059 176.823 176.870 0.020 0.000 1.143 423 L CA -0.898 53.959 54.840 0.027 0.000 0.809 423 L CB -0.363 41.715 42.059 0.032 0.000 1.124 423 L HN -0.166 nan 8.230 nan 0.000 0.456 424 D N -0.244 120.164 120.400 0.013 0.000 2.382 424 D HA 0.035 4.706 4.640 0.051 0.000 0.240 424 D C 0.871 177.174 176.300 0.006 0.000 1.146 424 D CA 0.038 54.043 54.000 0.008 0.000 0.897 424 D CB 1.216 42.020 40.800 0.008 0.000 1.197 424 D HN 0.827 nan 8.370 nan 0.000 0.432 425 c N 1.983 120.584 118.600 0.002 0.000 2.413 425 c HA -0.138 4.462 4.570 0.051 0.000 0.276 425 c C 2.465 176.553 174.090 -0.004 0.000 1.248 425 c CA 0.628 56.954 56.329 -0.005 0.000 1.742 425 c CB -0.701 41.801 42.510 -0.014 0.000 2.017 425 c HN 0.551 nan 8.230 nan 0.000 0.481 426 V N 0.832 120.749 119.914 0.005 0.000 2.759 426 V HA -0.123 4.028 4.120 0.051 0.000 0.256 426 V C 2.099 178.200 176.094 0.013 0.000 1.080 426 V CA 1.734 64.042 62.300 0.014 0.000 1.101 426 V CB -0.576 31.261 31.823 0.025 0.000 0.698 426 V HN 0.611 nan 8.190 nan 0.000 0.477 427 L N -1.154 120.073 121.223 0.006 0.000 2.590 427 L HA 0.213 4.583 4.340 0.051 0.000 0.227 427 L C 1.403 178.263 176.870 -0.017 0.000 1.099 427 L CA 0.003 54.843 54.840 0.001 0.000 0.872 427 L CB 0.092 42.154 42.059 0.005 0.000 1.088 427 L HN 0.156 nan 8.230 nan 0.000 0.479 428 R N 2.151 122.636 120.500 -0.024 0.000 2.537 428 R HA 0.165 4.536 4.340 0.051 0.000 0.280 428 R C -2.322 173.924 176.300 -0.091 0.000 1.058 428 R CA -1.480 54.583 56.100 -0.062 0.000 1.057 428 R CB 0.638 30.922 30.300 -0.026 0.000 0.973 428 R HN -0.156 nan 8.270 nan 0.000 0.438 429 P HA 0.039 nan 4.420 nan 0.000 0.275 429 P C -0.779 176.464 177.300 -0.096 0.000 1.227 429 P CA -0.209 62.803 63.100 -0.147 0.000 0.781 429 P CB 0.901 32.456 31.700 -0.243 0.000 0.906 430 T N -1.178 113.372 114.554 -0.006 0.000 2.870 430 T HA 0.147 4.528 4.350 0.051 0.000 0.300 430 T C 0.802 175.516 174.700 0.022 0.000 0.989 430 T CA -0.276 61.845 62.100 0.035 0.000 1.139 430 T CB 0.409 69.348 68.868 0.118 0.000 0.920 430 T HN 0.354 nan 8.240 nan 0.000 0.537 431 E N 2.006 122.220 120.200 0.024 0.000 2.385 431 E HA 0.330 4.711 4.350 0.051 0.000 0.194 431 E C 1.170 177.759 176.600 -0.018 0.000 1.013 431 E CA 0.211 56.618 56.400 0.011 0.000 0.866 431 E CB -0.119 29.594 29.700 0.023 0.000 0.832 431 E HN 1.141 nan 8.360 nan 0.000 0.500 432 G N 0.879 109.684 108.800 0.008 0.000 2.733 432 G HA2 -0.244 3.747 3.960 0.051 0.000 0.686 432 G HA3 -0.244 3.747 3.960 0.051 0.000 0.686 432 G C -0.686 174.194 174.900 -0.032 0.000 1.373 432 G CA -0.274 44.796 45.100 -0.050 0.000 0.838 432 G HN 0.240 nan 8.290 nan 0.000 0.588 433 Y N -1.446 118.796 120.300 -0.097 0.000 2.567 433 Y HA 0.834 5.412 4.550 0.047 0.000 0.333 433 Y C 0.341 176.159 175.900 -0.138 0.000 1.106 433 Y CA -1.954 56.070 58.100 -0.127 0.000 1.157 433 Y CB 1.289 39.664 38.460 -0.141 0.000 1.277 433 Y HN 0.544 nan 8.280 nan 0.000 0.490 434 L N 2.954 124.183 121.223 0.011 0.000 2.257 434 L HA 0.636 5.007 4.340 0.051 0.000 0.290 434 L C 0.068 176.988 176.870 0.083 0.000 1.044 434 L CA -1.091 53.706 54.840 -0.072 0.000 0.810 434 L CB 1.157 43.149 42.059 -0.112 0.000 1.193 434 L HN 0.899 nan 8.230 nan 0.000 0.425 435 A N 4.568 127.423 122.820 0.058 0.000 2.404 435 A HA 0.579 4.930 4.320 0.051 0.000 0.273 435 A C -0.025 177.663 177.584 0.173 0.000 1.144 435 A CA -0.368 51.763 52.037 0.156 0.000 0.806 435 A CB 0.428 19.489 19.000 0.102 0.000 1.080 435 A HN 0.584 nan 8.150 nan 0.000 0.509 436 V N -0.686 119.347 119.914 0.198 0.000 3.074 436 V HA 0.966 5.116 4.120 0.051 0.000 0.314 436 V C 0.009 176.234 176.094 0.219 0.000 1.117 436 V CA -0.577 61.832 62.300 0.181 0.000 1.014 436 V CB 1.565 33.471 31.823 0.138 0.000 1.057 436 V HN 1.564 nan 8.190 nan 0.000 0.438 437 A N 1.749 124.682 122.820 0.188 0.000 2.318 437 A HA 0.871 5.221 4.320 0.051 0.000 0.317 437 A C -0.712 176.896 177.584 0.040 0.000 1.159 437 A CA -0.617 51.483 52.037 0.104 0.000 0.799 437 A CB 1.299 20.488 19.000 0.315 0.000 1.194 437 A HN 1.344 nan 8.150 nan 0.000 0.479 438 V N 3.074 122.959 119.914 -0.048 0.000 2.604 438 V HA 0.726 4.876 4.120 0.051 0.000 0.305 438 V C 0.114 176.228 176.094 0.033 0.000 1.043 438 V CA -0.462 61.863 62.300 0.041 0.000 0.888 438 V CB 1.338 33.213 31.823 0.087 0.000 0.995 438 V HN 1.164 nan 8.190 nan 0.000 0.429 439 V N 1.306 121.292 119.914 0.121 0.000 3.160 439 V HA 0.783 4.934 4.120 0.051 0.000 0.310 439 V C -0.678 175.529 176.094 0.189 0.000 1.181 439 V CA -1.341 61.021 62.300 0.105 0.000 1.047 439 V CB 2.145 34.001 31.823 0.055 0.000 1.068 439 V HN 0.648 nan 8.190 nan 0.000 0.441 440 K N 1.090 121.535 120.400 0.076 0.000 2.218 440 K HA 0.362 4.713 4.320 0.051 0.000 0.276 440 K C 1.007 177.569 176.600 -0.063 0.000 1.022 440 K CA 0.095 56.347 56.287 -0.059 0.000 0.946 440 K CB 1.188 33.619 32.500 -0.115 0.000 1.000 440 K HN 0.845 nan 8.250 nan 0.000 0.468 441 K N 2.405 122.731 120.400 -0.122 0.000 2.097 441 K HA -0.166 4.184 4.320 0.051 0.000 0.206 441 K C 1.384 177.946 176.600 -0.063 0.000 1.049 441 K CA 1.612 57.856 56.287 -0.071 0.000 0.933 441 K CB -0.055 32.391 32.500 -0.090 0.000 0.717 441 K HN 0.661 nan 8.250 nan 0.000 0.442 442 A N 1.361 124.127 122.820 -0.090 0.000 2.076 442 A HA -0.134 4.216 4.320 0.051 0.000 0.220 442 A C 1.227 178.784 177.584 -0.045 0.000 1.160 442 A CA 1.062 53.058 52.037 -0.068 0.000 0.653 442 A CB -0.394 18.556 19.000 -0.083 0.000 0.801 442 A HN 0.318 nan 8.150 nan 0.000 0.455 443 N N 1.638 120.315 118.700 -0.039 0.000 3.245 443 N HA 0.101 4.871 4.740 0.051 0.000 0.296 443 N C -0.725 174.780 175.510 -0.008 0.000 1.254 443 N CA 0.028 53.065 53.050 -0.022 0.000 1.190 443 N CB -0.305 38.171 38.487 -0.018 0.000 1.460 443 N HN 0.541 nan 8.380 nan 0.000 0.538 444 E N -0.630 119.565 120.200 -0.009 0.000 2.418 444 E HA 0.207 4.587 4.350 0.051 0.000 0.261 444 E C 1.035 177.639 176.600 0.008 0.000 1.070 444 E CA 0.367 56.767 56.400 -0.000 0.000 0.931 444 E CB 0.440 30.138 29.700 -0.004 0.000 0.954 444 E HN 0.489 nan 8.360 nan 0.000 0.439 445 G N 1.559 110.368 108.800 0.016 0.000 2.175 445 G HA2 -0.290 3.701 3.960 0.051 0.000 0.265 445 G HA3 -0.290 3.701 3.960 0.051 0.000 0.265 445 G C -0.110 174.807 174.900 0.028 0.000 0.979 445 G CA 0.391 45.504 45.100 0.021 0.000 0.663 445 G HN 0.336 nan 8.290 nan 0.000 0.533 446 L N 2.454 123.696 121.223 0.032 0.000 2.260 446 L HA 0.759 5.130 4.340 0.051 0.000 0.289 446 L C 0.715 177.629 176.870 0.072 0.000 1.057 446 L CA 0.385 55.251 54.840 0.042 0.000 0.811 446 L CB 0.855 42.935 42.059 0.035 0.000 1.184 446 L HN 0.553 nan 8.230 nan 0.000 0.429 447 T N 0.831 115.438 114.554 0.089 0.000 2.773 447 T HA 0.193 4.574 4.350 0.051 0.000 0.278 447 T C 0.664 175.482 174.700 0.197 0.000 1.011 447 T CA -0.550 61.637 62.100 0.146 0.000 1.014 447 T CB 0.380 69.329 68.868 0.135 0.000 1.293 447 T HN 0.700 nan 8.240 nan 0.000 0.554 448 W N 0.974 122.331 121.300 0.094 0.000 2.392 448 W HA -0.098 4.584 4.660 0.038 0.000 0.279 448 W C 0.661 177.258 176.519 0.131 0.000 1.225 448 W CA 1.219 58.640 57.345 0.127 0.000 1.233 448 W CB -0.266 29.253 29.460 0.099 0.000 1.122 448 W HN 0.605 nan 8.180 nan 0.000 0.561 449 N N 0.092 118.869 118.700 0.128 0.000 2.412 449 N HA -0.079 4.691 4.740 0.051 0.000 0.184 449 N C 0.950 176.453 175.510 -0.011 0.000 1.101 449 N CA 1.258 54.336 53.050 0.046 0.000 0.881 449 N CB 0.034 38.587 38.487 0.110 0.000 0.969 449 N HN 0.067 nan 8.380 nan 0.000 0.459 450 S N -0.647 115.045 115.700 -0.013 0.000 2.661 450 S HA 0.326 4.827 4.470 0.051 0.000 0.245 450 S C 1.093 175.661 174.600 -0.054 0.000 1.117 450 S CA -0.479 57.701 58.200 -0.034 0.000 1.091 450 S CB -0.394 62.802 63.200 -0.006 0.000 0.887 450 S HN 0.062 nan 8.310 nan 0.000 0.491 451 L N 0.122 121.297 121.223 -0.080 0.000 2.341 451 L HA 0.252 4.622 4.340 0.051 0.000 0.214 451 L C 1.262 177.974 176.870 -0.262 0.000 1.115 451 L CA 0.251 55.082 54.840 -0.015 0.000 0.820 451 L CB -0.192 41.920 42.059 0.090 0.000 0.944 451 L HN 0.258 nan 8.230 nan 0.000 0.452 452 K N 0.965 121.009 120.400 -0.593 0.000 2.511 452 K HA -0.139 4.212 4.320 0.051 0.000 0.280 452 K C 0.165 176.452 176.600 -0.521 0.000 1.008 452 K CA 0.669 56.325 56.287 -1.052 0.000 1.050 452 K CB 0.098 32.164 32.500 -0.723 0.000 0.889 452 K HN 0.076 nan 8.250 nan 0.000 0.484 453 D N 1.171 121.283 120.400 -0.482 0.000 3.079 453 D HA -0.178 4.493 4.640 0.051 0.000 0.214 453 D C -0.449 175.838 176.300 -0.022 0.000 1.145 453 D CA 1.101 54.996 54.000 -0.175 0.000 0.958 453 D CB -0.446 40.266 40.800 -0.148 0.000 1.117 453 D HN 0.505 nan 8.370 nan 0.000 0.416 454 K N 0.269 120.717 120.400 0.080 0.000 2.399 454 K HA 0.481 4.831 4.320 0.051 0.000 0.247 454 K C 0.777 177.514 176.600 0.229 0.000 1.036 454 K CA -0.365 56.011 56.287 0.148 0.000 0.977 454 K CB 0.807 33.401 32.500 0.156 0.000 1.272 454 K HN -0.033 nan 8.250 nan 0.000 0.501 455 K N 1.048 121.501 120.400 0.089 0.000 2.206 455 K HA 0.283 4.633 4.320 0.051 0.000 0.264 455 K C -0.398 176.107 176.600 -0.158 0.000 0.967 455 K CA -0.418 55.873 56.287 0.007 0.000 0.844 455 K CB 1.499 33.989 32.500 -0.017 0.000 1.099 455 K HN 0.664 nan 8.250 nan 0.000 0.441 456 S N 0.525 116.052 115.700 -0.289 0.000 2.568 456 S HA 0.549 5.050 4.470 0.051 0.000 0.302 456 S C -0.461 173.973 174.600 -0.276 0.000 1.082 456 S CA -0.858 57.051 58.200 -0.486 0.000 1.009 456 S CB 1.105 63.669 63.200 -1.059 0.000 1.069 456 S HN 0.601 nan 8.310 nan 0.000 0.500 457 c N 3.393 121.773 118.600 -0.367 0.000 2.322 457 c HA 0.617 5.218 4.570 0.051 0.000 0.324 457 c C -0.181 173.786 174.090 -0.205 0.000 1.249 457 c CA -0.644 55.560 56.329 -0.208 0.000 1.453 457 c CB -0.780 41.592 42.510 -0.230 0.000 2.145 457 c HN 0.883 nan 8.230 nan 0.000 0.466 458 H N 1.159 120.330 119.070 0.169 0.000 2.573 458 H HA 0.277 4.866 4.556 0.055 0.000 0.351 458 H C 1.062 176.469 175.328 0.132 0.000 1.163 458 H CA -0.042 56.156 56.048 0.249 0.000 1.205 458 H CB 1.881 31.860 29.762 0.361 0.000 1.605 458 H HN 0.684 nan 8.280 nan 0.000 0.525 459 T N -0.039 114.628 114.554 0.188 0.000 2.746 459 T HA 0.155 4.536 4.350 0.051 0.000 0.267 459 T C 0.817 175.464 174.700 -0.088 0.000 1.039 459 T CA 0.754 62.816 62.100 -0.063 0.000 1.142 459 T CB 0.161 68.892 68.868 -0.228 0.000 0.866 459 T HN 0.767 nan 8.240 nan 0.000 0.444 460 A N -0.516 122.339 122.820 0.058 0.000 2.574 460 A HA 0.520 4.870 4.320 0.051 0.000 0.298 460 A C -0.671 176.858 177.584 -0.092 0.000 0.987 460 A CA -0.794 51.279 52.037 0.060 0.000 0.678 460 A CB 0.420 19.537 19.000 0.194 0.000 1.296 460 A HN 0.316 nan 8.150 nan 0.000 0.420 461 V N 2.272 121.962 119.914 -0.373 0.000 2.901 461 V HA 0.258 4.409 4.120 0.051 0.000 0.307 461 V C 1.079 176.839 176.094 -0.557 0.000 1.084 461 V CA 2.090 63.800 62.300 -0.985 0.000 1.184 461 V CB 0.588 31.834 31.823 -0.962 0.000 0.941 461 V HN 1.154 nan 8.190 nan 0.000 0.493 462 D N 0.867 120.896 120.400 -0.619 0.000 2.792 462 D HA -0.152 4.519 4.640 0.051 0.000 0.192 462 D C 0.612 176.758 176.300 -0.257 0.000 1.007 462 D CA 1.327 55.186 54.000 -0.235 0.000 1.020 462 D CB -0.494 40.201 40.800 -0.175 0.000 1.089 462 D HN 0.700 nan 8.370 nan 0.000 0.438 463 R N 0.078 120.471 120.500 -0.179 0.000 2.528 463 R HA 0.473 4.844 4.340 0.051 0.000 0.271 463 R C 1.563 177.916 176.300 0.087 0.000 1.056 463 R CA 0.066 56.065 56.100 -0.168 0.000 1.117 463 R CB 0.573 30.781 30.300 -0.152 0.000 1.085 463 R HN -0.064 nan 8.270 nan 0.000 0.530 464 T N 1.125 115.761 114.554 0.136 0.000 2.588 464 T HA -0.200 4.181 4.350 0.051 0.000 0.261 464 T C 1.761 176.567 174.700 0.177 0.000 1.069 464 T CA 1.898 64.112 62.100 0.190 0.000 1.172 464 T CB -0.195 68.740 68.868 0.112 0.000 0.863 464 T HN 0.737 nan 8.240 nan 0.000 0.408 465 A N 0.910 123.894 122.820 0.273 0.000 1.970 465 A HA 0.305 4.656 4.320 0.051 0.000 0.216 465 A C 2.517 180.281 177.584 0.299 0.000 1.170 465 A CA 1.473 53.690 52.037 0.300 0.000 0.645 465 A CB -0.992 18.294 19.000 0.477 0.000 0.816 465 A HN 0.522 nan 8.150 nan 0.000 0.447 466 G N -2.744 106.228 108.800 0.288 0.000 2.511 466 G HA2 -0.027 3.964 3.960 0.051 0.000 0.217 466 G HA3 -0.027 3.964 3.960 0.051 0.000 0.217 466 G C 1.225 176.394 174.900 0.449 0.000 1.133 466 G CA 0.910 46.223 45.100 0.355 0.000 0.792 466 G HN 0.610 nan 8.290 nan 0.000 0.539 467 W N -0.413 120.916 121.300 0.048 0.000 4.977 467 W HA 0.082 4.774 4.660 0.055 0.000 0.185 467 W C 1.445 177.891 176.519 -0.122 0.000 1.003 467 W CA 0.121 57.427 57.345 -0.065 0.000 1.997 467 W CB -0.188 29.200 29.460 -0.120 0.000 0.712 467 W HN 0.037 nan 8.180 nan 0.000 1.014 468 N N 1.667 120.430 118.700 0.106 0.000 2.069 468 N HA -0.176 4.595 4.740 0.051 0.000 0.191 468 N C 1.523 176.992 175.510 -0.069 0.000 1.031 468 N CA 2.156 55.209 53.050 0.006 0.000 0.852 468 N CB -0.699 37.879 38.487 0.152 0.000 1.018 468 N HN 0.075 nan 8.380 nan 0.000 0.423 469 I N 1.768 122.337 120.570 -0.001 0.000 2.133 469 I HA -0.129 4.071 4.170 0.051 0.000 0.238 469 I C -0.601 175.452 176.117 -0.107 0.000 1.074 469 I CA 1.179 62.464 61.300 -0.025 0.000 1.342 469 I CB -2.373 35.628 38.000 0.000 0.000 1.053 469 I HN 0.099 nan 8.210 nan 0.000 0.404 470 P HA -0.158 nan 4.420 nan 0.000 0.216 470 P C 1.862 178.960 177.300 -0.337 0.000 1.153 470 P CA 1.570 64.518 63.100 -0.253 0.000 0.848 470 P CB -0.096 31.158 31.700 -0.743 0.000 0.787 471 M N -0.656 118.604 119.600 -0.567 0.000 2.254 471 M HA 0.026 4.537 4.480 0.051 0.000 0.265 471 M C 2.415 178.460 176.300 -0.424 0.000 1.066 471 M CA 1.495 56.387 55.300 -0.680 0.000 1.123 471 M CB -2.200 29.623 32.600 -1.294 0.000 1.388 471 M HN -0.010 nan 8.290 nan 0.000 0.425 472 G N 0.484 109.097 108.800 -0.311 0.000 2.421 472 G HA2 -0.156 3.835 3.960 0.051 0.000 0.216 472 G HA3 -0.156 3.835 3.960 0.051 0.000 0.216 472 G C 1.688 176.519 174.900 -0.114 0.000 1.171 472 G CA 0.449 45.444 45.100 -0.174 0.000 0.775 472 G HN 0.397 nan 8.290 nan 0.000 0.543 473 L N -0.071 121.104 121.223 -0.080 0.000 2.046 473 L HA -0.024 4.347 4.340 0.051 0.000 0.208 473 L C 2.846 179.718 176.870 0.003 0.000 1.077 473 L CA 0.743 55.589 54.840 0.009 0.000 0.747 473 L CB -0.338 41.781 42.059 0.100 0.000 0.896 473 L HN 0.182 nan 8.230 nan 0.000 0.432 474 I N -1.092 119.403 120.570 -0.125 0.000 2.315 474 I HA -0.235 3.966 4.170 0.051 0.000 0.248 474 I C 2.351 178.309 176.117 -0.264 0.000 1.117 474 I CA 0.804 61.895 61.300 -0.347 0.000 1.404 474 I CB -0.064 37.476 38.000 -0.766 0.000 1.071 474 I HN -0.010 nan 8.210 nan 0.000 0.419 475 V N 0.915 120.724 119.914 -0.175 0.000 2.427 475 V HA -0.230 3.921 4.120 0.051 0.000 0.248 475 V C 2.055 178.124 176.094 -0.043 0.000 1.051 475 V CA 1.703 63.959 62.300 -0.073 0.000 1.048 475 V CB -0.721 31.095 31.823 -0.010 0.000 0.666 475 V HN 0.433 nan 8.190 nan 0.000 0.456 476 N N 0.063 118.738 118.700 -0.041 0.000 2.135 476 N HA -0.143 4.627 4.740 0.051 0.000 0.186 476 N C 1.914 177.424 175.510 -0.001 0.000 1.027 476 N CA 1.227 54.268 53.050 -0.015 0.000 0.849 476 N CB -0.281 38.199 38.487 -0.011 0.000 1.002 476 N HN 0.528 nan 8.380 nan 0.000 0.425 477 Q N -0.825 118.978 119.800 0.006 0.000 2.224 477 Q HA 0.041 4.412 4.340 0.051 0.000 0.203 477 Q C 1.126 177.135 176.000 0.015 0.000 0.970 477 Q CA 1.025 56.848 55.803 0.032 0.000 0.865 477 Q CB 0.137 28.925 28.738 0.083 0.000 0.922 477 Q HN 0.240 nan 8.270 nan 0.000 0.445 478 T N -1.604 112.941 114.554 -0.015 0.000 3.037 478 T HA 0.122 4.503 4.350 0.051 0.000 0.251 478 T C 1.078 175.782 174.700 0.007 0.000 1.079 478 T CA 0.671 62.772 62.100 0.001 0.000 1.067 478 T CB 0.228 69.087 68.868 -0.015 0.000 0.948 478 T HN 0.557 nan 8.240 nan 0.000 0.496 479 G N 1.535 110.336 108.800 0.002 0.000 2.186 479 G HA2 -0.249 3.742 3.960 0.051 0.000 0.266 479 G HA3 -0.249 3.742 3.960 0.051 0.000 0.266 479 G C 0.292 175.194 174.900 0.004 0.000 0.982 479 G CA 0.747 45.850 45.100 0.004 0.000 0.670 479 G HN 0.706 nan 8.290 nan 0.000 0.533 480 S N -2.017 113.685 115.700 0.003 0.000 2.526 480 S HA 0.505 5.005 4.470 0.051 0.000 0.293 480 S C 0.958 175.559 174.600 0.002 0.000 1.092 480 S CA 0.083 58.283 58.200 -0.001 0.000 0.980 480 S CB 1.458 64.658 63.200 0.000 0.000 1.048 480 S HN 0.547 nan 8.310 nan 0.000 0.483 481 c N 3.720 122.310 118.600 -0.017 0.000 2.626 481 c HA 0.411 5.012 4.570 0.051 0.000 0.266 481 c C 1.733 175.701 174.090 -0.202 0.000 1.317 481 c CA 0.251 56.563 56.329 -0.028 0.000 1.716 481 c CB -1.823 40.670 42.510 -0.030 0.000 1.819 481 c HN 0.843 nan 8.230 nan 0.000 0.578 482 A N 0.749 123.479 122.820 -0.151 0.000 3.033 482 A HA 0.325 4.676 4.320 0.051 0.000 0.250 482 A C 1.038 178.536 177.584 -0.142 0.000 1.633 482 A CA -0.371 51.540 52.037 -0.209 0.000 1.290 482 A CB -1.095 17.849 19.000 -0.094 0.000 1.048 482 A HN 0.721 nan 8.150 nan 0.000 0.648 483 F N 0.071 120.029 119.950 0.014 0.000 2.494 483 F HA -0.132 4.426 4.527 0.052 0.000 0.298 483 F C 1.594 177.454 175.800 0.101 0.000 1.106 483 F CA 0.690 58.687 58.000 -0.005 0.000 1.452 483 F CB -0.352 38.580 39.000 -0.113 0.000 1.085 483 F HN 0.480 nan 8.300 nan 0.000 0.569 484 D N 0.911 121.319 120.400 0.013 0.000 2.371 484 D HA -0.160 4.511 4.640 0.051 0.000 0.221 484 D C 1.011 177.402 176.300 0.151 0.000 0.986 484 D CA 0.898 54.991 54.000 0.156 0.000 0.899 484 D CB -0.347 40.449 40.800 -0.007 0.000 0.902 484 D HN 0.591 nan 8.370 nan 0.000 0.530 485 E N -1.457 118.811 120.200 0.114 0.000 2.601 485 E HA 0.114 4.494 4.350 0.051 0.000 0.219 485 E C 0.875 177.524 176.600 0.082 0.000 0.964 485 E CA -0.462 55.990 56.400 0.086 0.000 1.050 485 E CB 0.116 29.832 29.700 0.026 0.000 1.068 485 E HN 0.072 nan 8.360 nan 0.000 0.496 486 F N 0.902 120.818 119.950 -0.057 0.000 2.075 486 F HA -0.042 4.512 4.527 0.045 0.000 0.297 486 F C 0.434 176.064 175.800 -0.284 0.000 1.113 486 F CA 1.178 59.034 58.000 -0.241 0.000 1.218 486 F CB 0.202 38.944 39.000 -0.430 0.000 0.984 486 F HN -0.181 nan 8.300 nan 0.000 0.472 487 F N 0.305 120.374 119.950 0.198 0.000 2.379 487 F HA 0.206 4.759 4.527 0.044 0.000 0.332 487 F C 1.723 177.558 175.800 0.059 0.000 1.096 487 F CA -0.142 57.919 58.000 0.102 0.000 1.105 487 F CB 0.955 40.112 39.000 0.261 0.000 1.189 487 F HN -0.062 nan 8.300 nan 0.000 0.515 488 S N 0.922 116.747 115.700 0.208 0.000 2.368 488 S HA -0.013 4.488 4.470 0.051 0.000 0.224 488 S C 0.253 174.942 174.600 0.147 0.000 1.029 488 S CA 0.654 58.925 58.200 0.119 0.000 0.988 488 S CB -0.196 63.043 63.200 0.065 0.000 0.838 488 S HN 0.731 nan 8.310 nan 0.000 0.462 489 Q N -0.450 119.456 119.800 0.176 0.000 2.391 489 Q HA 0.706 5.077 4.340 0.051 0.000 0.279 489 Q C -1.620 174.473 176.000 0.155 0.000 1.028 489 Q CA -0.562 55.329 55.803 0.146 0.000 0.836 489 Q CB 2.584 31.375 28.738 0.088 0.000 1.414 489 Q HN 0.327 nan 8.270 nan 0.000 0.397 490 S N -0.015 115.783 115.700 0.163 0.000 2.671 490 S HA 0.586 5.086 4.470 0.051 0.000 0.277 490 S C -1.638 173.061 174.600 0.166 0.000 1.165 490 S CA -0.665 57.638 58.200 0.171 0.000 0.822 490 S CB 1.767 65.153 63.200 0.310 0.000 1.150 490 S HN 0.714 nan 8.310 nan 0.000 0.479 491 c N 2.080 120.795 118.600 0.192 0.000 2.386 491 c HA 0.824 5.425 4.570 0.051 0.000 0.318 491 c C -0.265 173.987 174.090 0.270 0.000 1.128 491 c CA -0.184 56.259 56.329 0.190 0.000 1.438 491 c CB -1.103 41.504 42.510 0.162 0.000 1.987 491 c HN 0.917 nan 8.230 nan 0.000 0.426 492 A N 7.579 130.529 122.820 0.218 0.000 2.842 492 A HA 0.653 5.004 4.320 0.051 0.000 0.339 492 A C -2.737 174.878 177.584 0.052 0.000 1.177 492 A CA -1.145 50.986 52.037 0.157 0.000 0.797 492 A CB 0.148 19.179 19.000 0.051 0.000 1.094 492 A HN 0.692 nan 8.150 nan 0.000 0.474 493 P HA 0.179 nan 4.420 nan 0.000 0.261 493 P C 1.198 178.519 177.300 0.035 0.000 1.165 493 P CA 2.391 65.570 63.100 0.131 0.000 0.759 493 P CB 0.622 32.516 31.700 0.323 0.000 0.772 494 G N 1.258 110.058 108.800 -0.001 0.000 2.179 494 G HA2 -0.055 3.936 3.960 0.051 0.000 0.220 494 G HA3 -0.055 3.936 3.960 0.051 0.000 0.220 494 G C 0.346 175.193 174.900 -0.090 0.000 0.990 494 G CA -0.025 45.045 45.100 -0.049 0.000 0.646 494 G HN 0.833 nan 8.290 nan 0.000 0.517 495 A N -0.198 122.574 122.820 -0.079 0.000 2.247 495 A HA 0.651 5.001 4.320 0.051 0.000 0.313 495 A C 0.185 177.767 177.584 -0.003 0.000 1.109 495 A CA 0.354 52.359 52.037 -0.054 0.000 0.890 495 A CB 0.478 19.455 19.000 -0.037 0.000 1.239 495 A HN 0.435 nan 8.150 nan 0.000 0.506 496 D N 0.093 120.505 120.400 0.019 0.000 2.389 496 D HA 0.167 4.838 4.640 0.051 0.000 0.263 496 D C -1.642 174.677 176.300 0.032 0.000 1.255 496 D CA -1.456 52.559 54.000 0.025 0.000 0.914 496 D CB 0.764 41.584 40.800 0.033 0.000 1.116 496 D HN 0.053 nan 8.370 nan 0.000 0.502 497 P HA -0.167 nan 4.420 nan 0.000 0.219 497 P C 0.500 177.821 177.300 0.035 0.000 1.144 497 P CA 1.456 64.574 63.100 0.029 0.000 0.806 497 P CB 0.156 31.867 31.700 0.019 0.000 0.771 498 K N -0.791 119.629 120.400 0.033 0.000 2.426 498 K HA 0.096 4.446 4.320 0.051 0.000 0.193 498 K C 1.075 177.701 176.600 0.043 0.000 1.028 498 K CA 0.189 56.496 56.287 0.034 0.000 1.047 498 K CB -0.053 32.463 32.500 0.026 0.000 0.821 498 K HN 0.244 nan 8.250 nan 0.000 0.513 499 S N 0.989 116.721 115.700 0.053 0.000 2.669 499 S HA 0.143 4.644 4.470 0.051 0.000 0.270 499 S C 1.149 175.800 174.600 0.084 0.000 1.225 499 S CA -0.922 57.319 58.200 0.068 0.000 0.991 499 S CB 1.328 64.576 63.200 0.080 0.000 0.987 499 S HN 0.278 nan 8.310 nan 0.000 0.552 500 R N 0.158 120.716 120.500 0.098 0.000 2.237 500 R HA 0.064 4.435 4.340 0.051 0.000 0.219 500 R C 1.478 177.868 176.300 0.150 0.000 1.080 500 R CA 0.909 57.077 56.100 0.114 0.000 0.995 500 R CB -0.969 29.401 30.300 0.115 0.000 0.875 500 R HN 0.634 nan 8.270 nan 0.000 0.462 501 L N 0.129 121.453 121.223 0.168 0.000 2.551 501 L HA -0.036 4.335 4.340 0.051 0.000 0.228 501 L C 1.143 178.106 176.870 0.155 0.000 1.153 501 L CA 0.333 55.294 54.840 0.201 0.000 0.851 501 L CB 0.086 42.278 42.059 0.222 0.000 0.959 501 L HN 0.343 nan 8.230 nan 0.000 0.451 502 c N -1.719 116.953 118.600 0.121 0.000 3.642 502 c HA 0.327 4.928 4.570 0.051 0.000 0.305 502 c C 2.556 176.705 174.090 0.099 0.000 1.492 502 c CA -0.175 56.217 56.329 0.104 0.000 1.809 502 c CB -0.086 42.469 42.510 0.076 0.000 2.639 502 c HN 0.529 nan 8.230 nan 0.000 0.672 503 A N 0.908 123.786 122.820 0.098 0.000 1.940 503 A HA -0.130 4.221 4.320 0.051 0.000 0.219 503 A C 1.706 179.342 177.584 0.086 0.000 1.176 503 A CA 1.750 53.837 52.037 0.083 0.000 0.631 503 A CB -0.315 18.732 19.000 0.078 0.000 0.814 503 A HN 0.431 nan 8.150 nan 0.000 0.446 504 L N -0.462 120.818 121.223 0.095 0.000 2.492 504 L HA 0.085 4.455 4.340 0.051 0.000 0.223 504 L C 0.860 177.840 176.870 0.183 0.000 1.132 504 L CA -0.177 54.718 54.840 0.093 0.000 0.850 504 L CB -1.223 40.852 42.059 0.027 0.000 0.966 504 L HN 0.349 nan 8.230 nan 0.000 0.454 505 c N -0.354 118.360 118.600 0.189 0.000 2.676 505 c HA 0.375 4.975 4.570 0.051 0.000 0.416 505 c C 1.813 175.996 174.090 0.155 0.000 1.299 505 c CA 0.044 56.514 56.329 0.234 0.000 2.048 505 c CB 0.476 43.079 42.510 0.156 0.000 2.713 505 c HN 0.551 nan 8.230 nan 0.000 0.624 506 A N 1.792 124.652 122.820 0.066 0.000 2.288 506 A HA 0.578 4.928 4.320 0.051 0.000 0.216 506 A C 1.135 178.684 177.584 -0.059 0.000 1.199 506 A CA 0.955 52.975 52.037 -0.029 0.000 0.891 506 A CB -0.686 18.221 19.000 -0.154 0.000 0.923 506 A HN 2.090 nan 8.150 nan 0.000 0.500 507 G N 0.735 109.499 108.800 -0.059 0.000 2.693 507 G HA2 -0.072 3.919 3.960 0.051 0.000 0.226 507 G HA3 -0.072 3.919 3.960 0.051 0.000 0.226 507 G C -0.370 174.484 174.900 -0.078 0.000 1.354 507 G CA 0.053 45.123 45.100 -0.050 0.000 0.873 507 G HN 0.954 nan 8.290 nan 0.000 0.562 508 D N -0.700 119.666 120.400 -0.055 0.000 2.478 508 D HA 0.409 5.079 4.640 0.051 0.000 0.274 508 D C 1.430 177.701 176.300 -0.048 0.000 1.234 508 D CA 0.345 54.313 54.000 -0.053 0.000 1.069 508 D CB -0.244 40.535 40.800 -0.036 0.000 1.113 508 D HN 0.729 nan 8.370 nan 0.000 0.571 509 D N -1.995 118.384 120.400 -0.035 0.000 2.357 509 D HA -0.231 4.440 4.640 0.051 0.000 0.216 509 D C 1.246 177.535 176.300 -0.018 0.000 0.973 509 D CA 1.262 55.248 54.000 -0.024 0.000 0.912 509 D CB -0.187 40.608 40.800 -0.010 0.000 0.900 509 D HN 0.402 nan 8.370 nan 0.000 0.501 510 Q N -1.315 118.473 119.800 -0.019 0.000 2.189 510 Q HA 0.222 4.593 4.340 0.051 0.000 0.223 510 Q C 1.044 177.036 176.000 -0.013 0.000 0.828 510 Q CA 0.322 56.118 55.803 -0.013 0.000 0.967 510 Q CB 1.157 29.890 28.738 -0.010 0.000 1.139 510 Q HN 0.476 nan 8.270 nan 0.000 0.497 511 G N 0.977 109.765 108.800 -0.020 0.000 2.176 511 G HA2 -0.249 3.742 3.960 0.051 0.000 0.253 511 G HA3 -0.249 3.742 3.960 0.051 0.000 0.253 511 G C 0.173 175.065 174.900 -0.014 0.000 0.979 511 G CA 0.107 45.198 45.100 -0.016 0.000 0.641 511 G HN 0.231 nan 8.290 nan 0.000 0.530 512 L N -0.361 120.852 121.223 -0.016 0.000 2.448 512 L HA 0.584 4.954 4.340 0.051 0.000 0.258 512 L C 1.070 177.928 176.870 -0.021 0.000 1.104 512 L CA -0.037 54.794 54.840 -0.015 0.000 0.800 512 L CB 0.476 42.526 42.059 -0.015 0.000 1.241 512 L HN 0.079 nan 8.230 nan 0.000 0.472 513 D N -0.052 120.336 120.400 -0.020 0.000 2.870 513 D HA -0.181 4.490 4.640 0.051 0.000 0.228 513 D C 0.081 176.368 176.300 -0.021 0.000 1.147 513 D CA 0.937 54.921 54.000 -0.027 0.000 0.757 513 D CB -0.846 39.931 40.800 -0.038 0.000 1.091 513 D HN 0.387 nan 8.370 nan 0.000 0.429 514 K N -0.273 120.121 120.400 -0.009 0.000 2.453 514 K HA 0.189 4.539 4.320 0.051 0.000 0.280 514 K C 0.758 177.367 176.600 0.016 0.000 1.045 514 K CA 0.642 56.932 56.287 0.006 0.000 1.059 514 K CB 0.155 32.663 32.500 0.014 0.000 0.901 514 K HN 0.464 nan 8.250 nan 0.000 0.475 515 c N 2.743 121.362 118.600 0.032 0.000 4.465 515 c HA -0.167 4.434 4.570 0.051 0.000 0.274 515 c C 0.396 174.499 174.090 0.020 0.000 1.337 515 c CA 0.245 56.602 56.329 0.048 0.000 1.822 515 c CB -2.646 39.892 42.510 0.047 0.000 1.357 515 c HN 0.673 nan 8.230 nan 0.000 0.753 516 V N -0.573 119.333 119.914 -0.014 0.000 2.715 516 V HA 0.485 4.635 4.120 0.051 0.000 0.299 516 V C -1.121 174.913 176.094 -0.099 0.000 1.054 516 V CA -0.632 61.633 62.300 -0.059 0.000 1.077 516 V CB 0.709 32.478 31.823 -0.091 0.000 0.972 516 V HN 0.385 nan 8.190 nan 0.000 0.484 517 P HA 0.265 nan 4.420 nan 0.000 0.214 517 P C -1.012 175.894 177.300 -0.657 0.000 1.826 517 P CA 0.105 63.106 63.100 -0.166 0.000 0.977 517 P CB -0.551 31.170 31.700 0.035 0.000 1.930 518 N N -1.768 116.344 118.700 -0.980 0.000 2.825 518 N HA 0.106 4.876 4.740 0.051 0.000 0.253 518 N C 0.585 175.612 175.510 -0.805 0.000 1.426 518 N CA -0.773 51.679 53.050 -0.996 0.000 0.851 518 N CB 0.056 38.303 38.487 -0.399 0.000 1.470 518 N HN -0.207 nan 8.380 nan 0.000 0.517 519 S N -0.837 114.656 115.700 -0.345 0.000 2.537 519 S HA -0.111 4.390 4.470 0.051 0.000 0.240 519 S C 1.047 175.640 174.600 -0.012 0.000 0.981 519 S CA 0.550 58.752 58.200 0.004 0.000 0.948 519 S CB -0.490 62.780 63.200 0.116 0.000 0.759 519 S HN 0.595 nan 8.310 nan 0.000 0.531 520 K N 0.949 121.304 120.400 -0.076 0.000 2.147 520 K HA -0.028 4.323 4.320 0.051 0.000 0.205 520 K C 0.822 177.394 176.600 -0.046 0.000 1.049 520 K CA 1.084 57.342 56.287 -0.049 0.000 0.936 520 K CB -0.101 32.364 32.500 -0.059 0.000 0.722 520 K HN 0.476 nan 8.250 nan 0.000 0.446 521 E N 2.052 122.224 120.200 -0.046 0.000 2.217 521 E HA -0.043 4.338 4.350 0.051 0.000 0.279 521 E C 0.618 177.211 176.600 -0.012 0.000 1.068 521 E CA 0.191 56.580 56.400 -0.020 0.000 0.882 521 E CB 1.041 30.758 29.700 0.029 0.000 1.039 521 E HN -0.011 nan 8.360 nan 0.000 0.418 522 K N 3.583 123.890 120.400 -0.155 0.000 2.107 522 K HA -0.234 4.117 4.320 0.051 0.000 0.211 522 K C 0.109 176.520 176.600 -0.314 0.000 1.049 522 K CA 1.599 57.689 56.287 -0.328 0.000 0.927 522 K CB -0.115 32.006 32.500 -0.632 0.000 0.714 522 K HN 0.612 nan 8.250 nan 0.000 0.452 523 Y N -0.684 119.622 120.300 0.011 0.000 2.746 523 Y HA 0.154 4.737 4.550 0.054 0.000 0.312 523 Y C -0.276 175.664 175.900 0.068 0.000 1.117 523 Y CA -1.111 56.984 58.100 -0.009 0.000 1.324 523 Y CB -0.607 37.835 38.460 -0.029 0.000 1.173 523 Y HN 0.053 nan 8.280 nan 0.000 0.529 524 Y N 0.815 121.176 120.300 0.101 0.000 2.300 524 Y HA 0.533 5.115 4.550 0.054 0.000 0.328 524 Y C 1.110 177.065 175.900 0.092 0.000 1.270 524 Y CA 0.404 58.556 58.100 0.087 0.000 1.352 524 Y CB 0.466 38.958 38.460 0.053 0.000 1.286 524 Y HN 0.439 nan 8.280 nan 0.000 0.536 525 G N 3.066 111.242 108.800 -1.039 0.000 2.749 525 G HA2 -0.369 3.622 3.960 0.051 0.000 0.242 525 G HA3 -0.369 3.622 3.960 0.051 0.000 0.242 525 G C -0.022 174.733 174.900 -0.243 0.000 1.364 525 G CA 0.384 45.035 45.100 -0.749 0.000 0.888 525 G HN 0.799 nan 8.290 nan 0.000 0.566 526 Y N 0.298 120.564 120.300 -0.057 0.000 2.128 526 Y HA -0.102 4.478 4.550 0.050 0.000 0.284 526 Y C 3.465 179.418 175.900 0.089 0.000 1.154 526 Y CA 2.529 60.640 58.100 0.017 0.000 1.149 526 Y CB -1.045 37.408 38.460 -0.012 0.000 0.976 526 Y HN 0.567 nan 8.280 nan 0.000 0.505 527 T N -0.814 113.915 114.554 0.291 0.000 2.777 527 T HA -0.119 4.261 4.350 0.051 0.000 0.266 527 T C 2.283 177.111 174.700 0.212 0.000 1.040 527 T CA 1.369 63.667 62.100 0.329 0.000 1.141 527 T CB -0.957 68.121 68.868 0.349 0.000 0.868 527 T HN 0.555 nan 8.240 nan 0.000 0.444 528 G N 1.141 110.020 108.800 0.132 0.000 2.402 528 G HA2 -0.007 3.983 3.960 0.051 0.000 0.216 528 G HA3 -0.007 3.983 3.960 0.051 0.000 0.216 528 G C 1.840 176.801 174.900 0.103 0.000 1.162 528 G CA 0.811 45.972 45.100 0.102 0.000 0.777 528 G HN 0.571 nan 8.290 nan 0.000 0.539 529 A N 0.200 123.072 122.820 0.086 0.000 1.930 529 A HA 0.093 4.444 4.320 0.051 0.000 0.217 529 A C 2.147 179.732 177.584 0.002 0.000 1.175 529 A CA 1.471 53.528 52.037 0.033 0.000 0.627 529 A CB -0.492 18.551 19.000 0.072 0.000 0.815 529 A HN 0.386 nan 8.150 nan 0.000 0.443 530 F N 0.448 120.368 119.950 -0.050 0.000 2.259 530 F HA -0.022 4.530 4.527 0.042 0.000 0.298 530 F C 2.225 177.953 175.800 -0.120 0.000 1.088 530 F CA 1.448 59.409 58.000 -0.065 0.000 1.358 530 F CB -0.181 38.829 39.000 0.017 0.000 1.040 530 F HN 0.218 nan 8.300 nan 0.000 0.505 531 R N -0.591 119.692 120.500 -0.362 0.000 2.115 531 R HA -0.168 4.203 4.340 0.051 0.000 0.226 531 R C 2.535 178.544 176.300 -0.484 0.000 1.100 531 R CA 1.396 57.047 56.100 -0.749 0.000 0.980 531 R CB -1.066 28.508 30.300 -1.210 0.000 0.875 531 R HN 0.508 nan 8.270 nan 0.000 0.445 532 c N 0.512 118.797 118.600 -0.525 0.000 2.425 532 c HA -0.046 4.554 4.570 0.051 0.000 0.277 532 c C 2.433 176.218 174.090 -0.509 0.000 1.280 532 c CA 0.723 56.532 56.329 -0.867 0.000 1.744 532 c CB -0.950 41.053 42.510 -0.845 0.000 1.989 532 c HN 0.654 nan 8.230 nan 0.000 0.491 533 L N 1.881 122.863 121.223 -0.402 0.000 2.127 533 L HA 0.303 4.674 4.340 0.051 0.000 0.203 533 L C 2.607 179.340 176.870 -0.229 0.000 1.080 533 L CA 2.291 56.958 54.840 -0.288 0.000 0.768 533 L CB -1.044 40.864 42.059 -0.253 0.000 0.924 533 L HN 0.265 nan 8.230 nan 0.000 0.444 534 A N -0.446 122.170 122.820 -0.340 0.000 1.940 534 A HA -0.205 4.145 4.320 0.051 0.000 0.219 534 A C 2.031 179.593 177.584 -0.037 0.000 1.176 534 A CA 1.884 53.844 52.037 -0.128 0.000 0.631 534 A CB -0.641 18.295 19.000 -0.106 0.000 0.814 534 A HN 0.649 nan 8.150 nan 0.000 0.446 535 E N -0.353 119.791 120.200 -0.094 0.000 2.445 535 E HA 0.028 4.409 4.350 0.051 0.000 0.189 535 E C -0.553 176.008 176.600 -0.066 0.000 1.069 535 E CA 0.143 56.521 56.400 -0.038 0.000 0.871 535 E CB 0.014 29.709 29.700 -0.009 0.000 0.991 535 E HN 0.435 nan 8.360 nan 0.000 0.481 536 D N -0.228 120.113 120.400 -0.099 0.000 2.911 536 D HA -0.175 4.496 4.640 0.051 0.000 0.227 536 D C 0.951 177.188 176.300 -0.104 0.000 1.164 536 D CA 0.377 54.322 54.000 -0.092 0.000 0.782 536 D CB -1.228 39.538 40.800 -0.057 0.000 1.094 536 D HN 0.156 nan 8.370 nan 0.000 0.425 537 V N -0.633 119.182 119.914 -0.166 0.000 2.407 537 V HA 0.035 4.186 4.120 0.051 0.000 0.245 537 V C 1.754 177.747 176.094 -0.168 0.000 1.041 537 V CA 1.975 64.171 62.300 -0.173 0.000 1.040 537 V CB 0.223 31.862 31.823 -0.306 0.000 0.671 537 V HN 0.369 nan 8.190 nan 0.000 0.455 538 G N -1.549 107.124 108.800 -0.213 0.000 2.568 538 G HA2 0.376 4.367 3.960 0.051 0.000 0.313 538 G HA3 0.376 4.367 3.960 0.051 0.000 0.313 538 G C -0.226 174.587 174.900 -0.146 0.000 1.227 538 G CA -0.182 44.811 45.100 -0.178 0.000 0.979 538 G HN 0.104 nan 8.290 nan 0.000 0.486 539 D N -1.322 119.004 120.400 -0.123 0.000 2.301 539 D HA 0.041 4.712 4.640 0.051 0.000 0.206 539 D C 0.501 176.730 176.300 -0.118 0.000 0.979 539 D CA 0.842 54.789 54.000 -0.088 0.000 0.874 539 D CB 1.250 42.026 40.800 -0.039 0.000 0.968 539 D HN 0.128 nan 8.370 nan 0.000 0.510 540 V N -0.024 119.761 119.914 -0.215 0.000 2.888 540 V HA 0.678 4.829 4.120 0.051 0.000 0.309 540 V C -1.756 174.031 176.094 -0.512 0.000 1.114 540 V CA -0.755 61.344 62.300 -0.335 0.000 0.940 540 V CB 2.020 33.616 31.823 -0.378 0.000 1.021 540 V HN 0.045 nan 8.190 nan 0.000 0.426 541 A N 5.519 128.051 122.820 -0.481 0.000 2.331 541 A HA 0.877 5.227 4.320 0.051 0.000 0.320 541 A C -1.325 175.979 177.584 -0.466 0.000 1.138 541 A CA -0.377 51.426 52.037 -0.389 0.000 0.790 541 A CB 0.969 19.905 19.000 -0.106 0.000 1.206 541 A HN 0.759 nan 8.150 nan 0.000 0.470 542 F N 2.929 122.854 119.950 -0.042 0.000 2.293 542 F HA 0.479 5.036 4.527 0.050 0.000 0.370 542 F C 0.664 176.547 175.800 0.138 0.000 1.090 542 F CA -0.263 57.772 58.000 0.057 0.000 1.133 542 F CB 1.266 40.286 39.000 0.034 0.000 1.360 542 F HN 0.537 nan 8.300 nan 0.000 0.489 543 V N -0.036 120.056 119.914 0.296 0.000 3.204 543 V HA 0.687 4.838 4.120 0.051 0.000 0.308 543 V C -0.692 175.569 176.094 0.279 0.000 1.324 543 V CA -1.318 61.183 62.300 0.334 0.000 1.042 543 V CB 1.836 33.799 31.823 0.233 0.000 1.167 543 V HN 0.455 nan 8.190 nan 0.000 0.478 544 K N -0.445 120.033 120.400 0.129 0.000 2.211 544 K HA 0.503 4.854 4.320 0.051 0.000 0.237 544 K C 0.538 177.124 176.600 -0.024 0.000 1.002 544 K CA -0.037 56.282 56.287 0.053 0.000 0.885 544 K CB 1.473 33.868 32.500 -0.175 0.000 1.136 544 K HN 0.650 nan 8.250 nan 0.000 0.448 545 N N 0.485 119.197 118.700 0.021 0.000 2.244 545 N HA -0.174 4.596 4.740 0.051 0.000 0.183 545 N C 0.444 175.985 175.510 0.052 0.000 1.016 545 N CA 1.920 55.002 53.050 0.053 0.000 0.866 545 N CB -0.057 38.479 38.487 0.081 0.000 0.980 545 N HN 0.662 nan 8.380 nan 0.000 0.430 546 D N -1.321 119.027 120.400 -0.087 0.000 2.178 546 D HA -0.094 4.577 4.640 0.051 0.000 0.201 546 D C 1.597 177.823 176.300 -0.124 0.000 0.980 546 D CA 1.332 55.265 54.000 -0.113 0.000 0.842 546 D CB -0.294 40.365 40.800 -0.234 0.000 0.948 546 D HN 0.273 nan 8.370 nan 0.000 0.472 547 T N 0.064 114.473 114.554 -0.242 0.000 2.746 547 T HA -0.131 4.250 4.350 0.051 0.000 0.267 547 T C 2.202 176.582 174.700 -0.533 0.000 1.039 547 T CA 0.860 62.770 62.100 -0.316 0.000 1.142 547 T CB -0.388 68.316 68.868 -0.273 0.000 0.866 547 T HN 0.015 nan 8.240 nan 0.000 0.444 548 V N -0.187 119.374 119.914 -0.589 0.000 2.287 548 V HA -0.186 3.965 4.120 0.051 0.000 0.248 548 V C 2.115 177.898 176.094 -0.519 0.000 1.053 548 V CA 1.471 63.268 62.300 -0.839 0.000 1.027 548 V CB -0.883 30.608 31.823 -0.552 0.000 0.646 548 V HN 0.580 nan 8.190 nan 0.000 0.447 549 W N 0.428 121.549 121.300 -0.298 0.000 2.425 549 W HA -0.038 4.645 4.660 0.039 0.000 0.277 549 W C 2.424 178.845 176.519 -0.162 0.000 1.231 549 W CA 1.071 58.308 57.345 -0.180 0.000 1.248 549 W CB -0.215 29.161 29.460 -0.140 0.000 1.117 549 W HN 0.283 nan 8.180 nan 0.000 0.568 550 E N -0.655 119.551 120.200 0.009 0.000 2.442 550 E HA -0.017 4.364 4.350 0.051 0.000 0.195 550 E C 0.744 177.308 176.600 -0.059 0.000 1.030 550 E CA 0.417 56.804 56.400 -0.021 0.000 0.869 550 E CB -0.100 29.574 29.700 -0.043 0.000 0.857 550 E HN 0.246 nan 8.360 nan 0.000 0.505 551 N N 1.162 119.792 118.700 -0.115 0.000 2.416 551 N HA 0.052 4.822 4.740 0.051 0.000 0.267 551 N C -0.631 174.870 175.510 -0.015 0.000 1.294 551 N CA 0.251 53.257 53.050 -0.073 0.000 0.891 551 N CB 1.351 39.881 38.487 0.071 0.000 1.238 551 N HN 0.066 nan 8.380 nan 0.000 0.508 552 T N -3.098 111.431 114.554 -0.042 0.000 2.843 552 T HA 0.327 4.707 4.350 0.051 0.000 0.302 552 T C -0.126 174.564 174.700 -0.016 0.000 1.232 552 T CA -0.599 61.505 62.100 0.007 0.000 1.009 552 T CB 1.619 70.490 68.868 0.004 0.000 1.254 552 T HN -0.042 nan 8.240 nan 0.000 0.504 553 N N 0.180 118.881 118.700 0.000 0.000 2.740 553 N HA -0.146 4.625 4.740 0.051 0.000 0.248 553 N C 1.175 176.682 175.510 -0.005 0.000 1.062 553 N CA 2.292 55.339 53.050 -0.005 0.000 0.704 553 N CB -1.532 36.947 38.487 -0.012 0.000 0.968 553 N HN 1.859 nan 8.380 nan 0.000 0.547 554 G N -1.339 107.451 108.800 -0.017 0.000 2.205 554 G HA2 -0.386 3.604 3.960 0.051 0.000 0.261 554 G HA3 -0.386 3.604 3.960 0.051 0.000 0.261 554 G C 0.870 175.752 174.900 -0.030 0.000 0.980 554 G CA 0.578 45.663 45.100 -0.025 0.000 0.632 554 G HN 0.434 nan 8.290 nan 0.000 0.533 555 E N 0.247 120.433 120.200 -0.024 0.000 2.153 555 E HA 0.013 4.393 4.350 0.051 0.000 0.194 555 E C 1.464 178.036 176.600 -0.046 0.000 0.988 555 E CA 1.248 57.636 56.400 -0.021 0.000 0.811 555 E CB -0.069 29.631 29.700 0.000 0.000 0.746 555 E HN 0.567 nan 8.360 nan 0.000 0.466 556 S N -0.064 115.587 115.700 -0.082 0.000 2.472 556 S HA 0.238 4.739 4.470 0.051 0.000 0.303 556 S C 0.630 175.144 174.600 -0.144 0.000 1.099 556 S CA -0.430 57.696 58.200 -0.123 0.000 1.077 556 S CB 1.309 64.387 63.200 -0.202 0.000 1.031 556 S HN 0.108 nan 8.310 nan 0.000 0.487 557 T N 1.728 116.210 114.554 -0.120 0.000 3.145 557 T HA 0.496 4.876 4.350 0.051 0.000 0.255 557 T C 0.709 175.330 174.700 -0.133 0.000 1.039 557 T CA 0.038 62.075 62.100 -0.105 0.000 0.928 557 T CB -0.117 68.716 68.868 -0.058 0.000 1.029 557 T HN 0.762 nan 8.240 nan 0.000 0.554 558 A N 2.403 125.089 122.820 -0.224 0.000 2.448 558 A HA 0.322 4.673 4.320 0.051 0.000 0.239 558 A C 1.346 178.767 177.584 -0.272 0.000 1.080 558 A CA 0.099 51.980 52.037 -0.261 0.000 0.779 558 A CB 0.080 18.790 19.000 -0.482 0.000 1.026 558 A HN 0.561 nan 8.150 nan 0.000 0.499 559 D N 0.350 120.688 120.400 -0.105 0.000 2.144 559 D HA -0.227 4.444 4.640 0.051 0.000 0.199 559 D C 1.503 177.823 176.300 0.034 0.000 0.984 559 D CA 1.778 55.776 54.000 -0.002 0.000 0.834 559 D CB -0.331 40.527 40.800 0.096 0.000 0.955 559 D HN 0.841 nan 8.370 nan 0.000 0.465 560 W N 0.379 121.714 121.300 0.059 0.000 2.770 560 W HA 0.469 5.157 4.660 0.046 0.000 0.256 560 W C 1.307 177.873 176.519 0.077 0.000 1.291 560 W CA 0.388 57.771 57.345 0.064 0.000 1.396 560 W CB -0.282 29.223 29.460 0.074 0.000 1.114 560 W HN 0.118 nan 8.180 nan 0.000 0.637 561 A N 0.928 123.345 122.820 -0.672 0.000 2.197 561 A HA 0.042 4.393 4.320 0.051 0.000 0.210 561 A C 2.072 179.513 177.584 -0.239 0.000 1.180 561 A CA 0.348 52.036 52.037 -0.581 0.000 0.846 561 A CB -0.438 17.879 19.000 -1.139 0.000 0.884 561 A HN 0.123 nan 8.150 nan 0.000 0.487 562 K N 0.595 120.870 120.400 -0.208 0.000 2.090 562 K HA -0.230 4.121 4.320 0.051 0.000 0.218 562 K C 0.399 176.973 176.600 -0.044 0.000 1.055 562 K CA 1.966 58.190 56.287 -0.104 0.000 0.941 562 K CB -0.146 32.313 32.500 -0.067 0.000 0.722 562 K HN 0.453 nan 8.250 nan 0.000 0.458 563 N N 0.631 119.325 118.700 -0.010 0.000 2.279 563 N HA 0.103 4.873 4.740 0.051 0.000 0.226 563 N C -0.511 175.025 175.510 0.043 0.000 1.126 563 N CA 0.069 53.127 53.050 0.013 0.000 0.846 563 N CB 0.373 38.869 38.487 0.015 0.000 1.050 563 N HN 0.143 nan 8.380 nan 0.000 0.502 564 L N 0.762 122.033 121.223 0.081 0.000 2.349 564 L HA 0.291 4.662 4.340 0.051 0.000 0.275 564 L C 0.719 177.683 176.870 0.157 0.000 1.115 564 L CA -0.058 54.894 54.840 0.186 0.000 0.820 564 L CB 0.779 43.053 42.059 0.357 0.000 1.135 564 L HN -0.239 nan 8.230 nan 0.000 0.445 565 K N 2.727 123.216 120.400 0.147 0.000 2.324 565 K HA 0.322 4.673 4.320 0.051 0.000 0.253 565 K C 0.591 177.280 176.600 0.147 0.000 0.932 565 K CA -0.608 55.726 56.287 0.079 0.000 0.799 565 K CB 1.974 34.474 32.500 -0.001 0.000 1.154 565 K HN 0.483 nan 8.250 nan 0.000 0.425 566 R N 1.071 121.607 120.500 0.059 0.000 2.117 566 R HA -0.127 4.244 4.340 0.051 0.000 0.243 566 R C 1.284 177.612 176.300 0.047 0.000 1.143 566 R CA 1.400 57.509 56.100 0.016 0.000 0.968 566 R CB 0.180 30.303 30.300 -0.294 0.000 0.863 566 R HN 0.561 nan 8.270 nan 0.000 0.444 567 E N 0.515 120.704 120.200 -0.019 0.000 2.333 567 E HA -0.144 4.237 4.350 0.051 0.000 0.198 567 E C 0.688 177.243 176.600 -0.074 0.000 1.007 567 E CA 0.901 57.280 56.400 -0.035 0.000 0.845 567 E CB -0.028 29.648 29.700 -0.040 0.000 0.766 567 E HN 0.302 nan 8.360 nan 0.000 0.507 568 D N -0.841 119.465 120.400 -0.157 0.000 2.349 568 D HA 0.006 4.677 4.640 0.051 0.000 0.224 568 D C -0.035 175.917 176.300 -0.581 0.000 1.029 568 D CA 0.327 54.098 54.000 -0.381 0.000 0.879 568 D CB -0.022 40.468 40.800 -0.517 0.000 0.906 568 D HN 0.069 nan 8.370 nan 0.000 0.528 569 F N 0.135 120.079 119.950 -0.010 0.000 2.556 569 F HA 0.516 5.063 4.527 0.034 0.000 0.327 569 F C 0.833 176.632 175.800 -0.002 0.000 1.059 569 F CA -1.009 56.998 58.000 0.010 0.000 0.953 569 F CB 1.625 40.658 39.000 0.056 0.000 1.227 569 F HN -0.532 nan 8.300 nan 0.000 0.478 570 R N 1.719 122.354 120.500 0.224 0.000 2.673 570 R HA 0.549 4.920 4.340 0.051 0.000 0.281 570 R C -1.438 174.941 176.300 0.131 0.000 0.991 570 R CA -0.888 55.291 56.100 0.131 0.000 0.896 570 R CB 2.312 32.663 30.300 0.084 0.000 1.201 570 R HN 0.624 nan 8.270 nan 0.000 0.457 571 L N 3.230 124.516 121.223 0.105 0.000 2.334 571 L HA 0.507 4.878 4.340 0.051 0.000 0.277 571 L C 0.147 177.079 176.870 0.104 0.000 1.075 571 L CA -0.737 54.164 54.840 0.102 0.000 0.804 571 L CB 0.793 42.908 42.059 0.094 0.000 1.174 571 L HN 0.270 nan 8.230 nan 0.000 0.438 572 L N 2.550 123.851 121.223 0.129 0.000 2.257 572 L HA 0.375 4.745 4.340 0.051 0.000 0.290 572 L C -0.341 176.589 176.870 0.102 0.000 1.044 572 L CA -0.508 54.434 54.840 0.170 0.000 0.810 572 L CB 1.233 43.476 42.059 0.305 0.000 1.193 572 L HN 0.720 nan 8.230 nan 0.000 0.425 573 c N 2.779 121.407 118.600 0.046 0.000 2.362 573 c HA 0.290 4.891 4.570 0.051 0.000 0.363 573 c C 1.955 175.951 174.090 -0.156 0.000 1.220 573 c CA -0.815 55.468 56.329 -0.077 0.000 2.379 573 c CB 1.028 43.499 42.510 -0.065 0.000 2.351 573 c HN 0.799 nan 8.230 nan 0.000 0.582 574 L N 1.231 122.259 121.223 -0.326 0.000 2.376 574 L HA -0.064 4.307 4.340 0.051 0.000 0.219 574 L C 1.869 178.641 176.870 -0.165 0.000 1.133 574 L CA 1.171 55.736 54.840 -0.457 0.000 0.816 574 L CB -0.481 41.292 42.059 -0.477 0.000 0.933 574 L HN 0.814 nan 8.230 nan 0.000 0.449 575 D N -0.736 119.614 120.400 -0.085 0.000 2.349 575 D HA 0.007 4.678 4.640 0.051 0.000 0.224 575 D C 1.478 177.804 176.300 0.044 0.000 1.029 575 D CA 0.853 54.843 54.000 -0.016 0.000 0.879 575 D CB 0.218 41.002 40.800 -0.027 0.000 0.906 575 D HN 0.216 nan 8.370 nan 0.000 0.528 576 G N -0.222 108.630 108.800 0.087 0.000 2.179 576 G HA2 -0.235 3.755 3.960 0.051 0.000 0.220 576 G HA3 -0.235 3.755 3.960 0.051 0.000 0.220 576 G C 0.489 175.448 174.900 0.099 0.000 0.990 576 G CA 0.317 45.496 45.100 0.131 0.000 0.646 576 G HN 0.750 nan 8.290 nan 0.000 0.517 577 T N -1.628 112.966 114.554 0.068 0.000 2.862 577 T HA 0.760 5.140 4.350 0.051 0.000 0.276 577 T C 0.105 174.845 174.700 0.068 0.000 0.974 577 T CA -0.470 61.664 62.100 0.055 0.000 0.966 577 T CB 2.046 70.933 68.868 0.031 0.000 1.072 577 T HN 0.406 nan 8.240 nan 0.000 0.538 578 R N 0.438 120.972 120.500 0.058 0.000 2.534 578 R HA 0.603 4.973 4.340 0.051 0.000 0.301 578 R C -0.535 175.795 176.300 0.051 0.000 0.961 578 R CA -0.753 55.385 56.100 0.063 0.000 0.871 578 R CB 1.893 32.229 30.300 0.060 0.000 1.170 578 R HN 0.594 nan 8.270 nan 0.000 0.446 579 K N 2.488 122.922 120.400 0.057 0.000 2.443 579 K HA 0.477 4.828 4.320 0.051 0.000 0.251 579 K C -2.684 173.952 176.600 0.061 0.000 0.972 579 K CA -2.237 54.081 56.287 0.053 0.000 0.833 579 K CB 2.311 34.841 32.500 0.049 0.000 1.317 579 K HN 0.228 nan 8.250 nan 0.000 0.441 580 P HA -0.086 nan 4.420 nan 0.000 0.270 580 P C 0.831 178.175 177.300 0.074 0.000 1.223 580 P CA -0.272 62.861 63.100 0.054 0.000 0.785 580 P CB 0.484 32.213 31.700 0.049 0.000 0.923 581 V N -0.570 119.371 119.914 0.045 0.000 3.078 581 V HA -0.151 4.000 4.120 0.051 0.000 0.265 581 V C 1.454 177.693 176.094 0.241 0.000 1.122 581 V CA 2.155 64.493 62.300 0.063 0.000 1.141 581 V CB -2.131 29.603 31.823 -0.148 0.000 0.735 581 V HN 0.643 nan 8.190 nan 0.000 0.498 582 T N -2.969 111.724 114.554 0.233 0.000 3.113 582 T HA 0.090 4.470 4.350 0.051 0.000 0.256 582 T C 1.186 176.012 174.700 0.210 0.000 1.131 582 T CA 0.835 63.147 62.100 0.353 0.000 1.074 582 T CB -0.168 68.862 68.868 0.271 0.000 0.944 582 T HN 0.440 nan 8.240 nan 0.000 0.516 583 E N 0.615 120.908 120.200 0.156 0.000 2.437 583 E HA 0.584 4.964 4.350 0.051 0.000 0.195 583 E C 1.668 178.339 176.600 0.117 0.000 1.029 583 E CA -0.111 56.355 56.400 0.110 0.000 0.948 583 E CB -0.255 29.492 29.700 0.079 0.000 1.082 583 E HN 0.566 nan 8.360 nan 0.000 0.456 584 A N 0.158 123.069 122.820 0.151 0.000 1.978 584 A HA -0.241 4.109 4.320 0.051 0.000 0.220 584 A C 2.046 179.753 177.584 0.204 0.000 1.170 584 A CA 1.423 53.558 52.037 0.163 0.000 0.636 584 A CB -0.202 18.893 19.000 0.160 0.000 0.810 584 A HN 0.210 nan 8.150 nan 0.000 0.448 585 Q N 0.605 120.486 119.800 0.135 0.000 2.364 585 Q HA -0.095 4.275 4.340 0.051 0.000 0.209 585 Q C 1.704 177.839 176.000 0.225 0.000 0.977 585 Q CA 1.797 57.685 55.803 0.141 0.000 0.885 585 Q CB -0.302 28.465 28.738 0.048 0.000 0.941 585 Q HN 0.730 nan 8.270 nan 0.000 0.464 586 S N -3.176 112.604 115.700 0.133 0.000 2.629 586 S HA 0.221 4.722 4.470 0.051 0.000 0.236 586 S C 0.266 174.827 174.600 -0.065 0.000 1.010 586 S CA -0.187 58.031 58.200 0.029 0.000 0.981 586 S CB 0.135 63.346 63.200 0.019 0.000 0.919 586 S HN 0.273 nan 8.310 nan 0.000 0.514 587 c N 4.189 122.768 118.600 -0.035 0.000 3.392 587 c HA 0.494 5.095 4.570 0.051 0.000 0.217 587 c C -0.561 173.503 174.090 -0.043 0.000 1.222 587 c CA -0.450 55.827 56.329 -0.086 0.000 1.200 587 c CB -1.102 41.408 42.510 0.000 0.000 1.818 587 c HN 0.746 nan 8.230 nan 0.000 0.586 588 H N 0.583 119.630 119.070 -0.038 0.000 2.834 588 H HA 0.478 5.068 4.556 0.057 0.000 0.369 588 H C 0.114 175.388 175.328 -0.090 0.000 1.174 588 H CA -0.911 55.115 56.048 -0.037 0.000 1.165 588 H CB 0.929 30.674 29.762 -0.028 0.000 1.820 588 H HN 0.290 nan 8.280 nan 0.000 0.558 589 L N 0.132 121.378 121.223 0.039 0.000 2.270 589 L HA 0.366 4.737 4.340 0.051 0.000 0.210 589 L C 0.882 177.757 176.870 0.008 0.000 1.104 589 L CA 0.990 55.782 54.840 -0.079 0.000 0.804 589 L CB -0.002 42.020 42.059 -0.063 0.000 0.937 589 L HN 0.802 nan 8.230 nan 0.000 0.450 590 A N -0.704 122.195 122.820 0.132 0.000 2.522 590 A HA 0.460 4.810 4.320 0.051 0.000 0.291 590 A C -1.557 175.982 177.584 -0.076 0.000 1.039 590 A CA -0.409 51.664 52.037 0.060 0.000 0.643 590 A CB 0.984 19.952 19.000 -0.054 0.000 1.310 590 A HN -0.209 nan 8.150 nan 0.000 0.436 591 V N 0.528 120.332 119.914 -0.183 0.000 2.427 591 V HA 0.836 4.986 4.120 0.051 0.000 0.286 591 V C 0.281 176.134 176.094 -0.402 0.000 1.034 591 V CA 0.317 62.431 62.300 -0.310 0.000 0.893 591 V CB 0.879 32.535 31.823 -0.278 0.000 0.982 591 V HN 2.257 nan 8.190 nan 0.000 0.452 592 A N 8.309 130.748 122.820 -0.636 0.000 2.324 592 A HA 0.930 5.281 4.320 0.051 0.000 0.330 592 A C -2.656 174.518 177.584 -0.684 0.000 1.165 592 A CA -1.998 49.544 52.037 -0.825 0.000 0.813 592 A CB 1.211 19.497 19.000 -1.188 0.000 1.197 592 A HN 0.809 nan 8.150 nan 0.000 0.484 593 P HA 0.080 nan 4.420 nan 0.000 0.271 593 P C -0.662 176.746 177.300 0.180 0.000 1.216 593 P CA -0.400 62.616 63.100 -0.141 0.000 0.776 593 P CB 0.526 32.115 31.700 -0.184 0.000 0.881 594 N N 1.249 120.167 118.700 0.363 0.000 2.374 594 N HA -0.002 4.769 4.740 0.051 0.000 0.241 594 N C 0.594 176.461 175.510 0.594 0.000 1.262 594 N CA 0.244 53.602 53.050 0.513 0.000 0.880 594 N CB -0.255 38.438 38.487 0.343 0.000 1.105 594 N HN 0.494 nan 8.380 nan 0.000 0.438 595 H N -0.304 118.992 119.070 0.377 0.000 2.852 595 H HA 0.314 4.901 4.556 0.051 0.000 0.362 595 H C -0.087 175.369 175.328 0.214 0.000 1.122 595 H CA -0.264 55.964 56.048 0.300 0.000 1.419 595 H CB 0.628 30.545 29.762 0.259 0.000 1.401 595 H HN 0.568 nan 8.280 nan 0.000 0.609 596 A N 2.339 125.315 122.820 0.261 0.000 2.572 596 A HA 0.405 4.756 4.320 0.051 0.000 0.295 596 A C -0.857 176.814 177.584 0.144 0.000 1.072 596 A CA -0.713 51.397 52.037 0.122 0.000 0.691 596 A CB 1.235 20.139 19.000 -0.159 0.000 1.291 596 A HN 0.440 nan 8.150 nan 0.000 0.404 597 V N 1.689 121.710 119.914 0.179 0.000 2.555 597 V HA 0.440 4.590 4.120 0.051 0.000 0.286 597 V C 0.449 176.581 176.094 0.064 0.000 1.044 597 V CA 0.166 62.576 62.300 0.183 0.000 1.026 597 V CB 0.793 32.819 31.823 0.339 0.000 0.981 597 V HN 1.168 nan 8.190 nan 0.000 0.480 598 V N 2.477 122.388 119.914 -0.005 0.000 2.960 598 V HA 1.074 5.224 4.120 0.051 0.000 0.315 598 V C -0.301 175.755 176.094 -0.063 0.000 1.087 598 V CA -0.244 62.043 62.300 -0.022 0.000 0.982 598 V CB 2.110 33.917 31.823 -0.026 0.000 1.039 598 V HN 1.024 nan 8.190 nan 0.000 0.437 599 S N 1.962 117.639 115.700 -0.038 0.000 2.643 599 S HA 0.648 5.149 4.470 0.051 0.000 0.270 599 S C -0.716 173.866 174.600 -0.030 0.000 1.166 599 S CA -1.156 57.016 58.200 -0.046 0.000 0.815 599 S CB 1.672 64.864 63.200 -0.012 0.000 1.139 599 S HN 1.024 nan 8.310 nan 0.000 0.472 600 R N 0.802 121.283 120.500 -0.032 0.000 2.543 600 R HA 0.312 4.683 4.340 0.051 0.000 0.277 600 R C 1.670 177.970 176.300 -0.001 0.000 1.074 600 R CA 0.543 56.629 56.100 -0.024 0.000 1.076 600 R CB 0.591 30.874 30.300 -0.029 0.000 0.993 600 R HN 0.894 nan 8.270 nan 0.000 0.459 601 S N 1.426 117.129 115.700 0.005 0.000 2.400 601 S HA -0.180 4.321 4.470 0.051 0.000 0.232 601 S C 1.136 175.748 174.600 0.021 0.000 1.025 601 S CA 1.430 59.642 58.200 0.020 0.000 0.993 601 S CB -0.190 63.024 63.200 0.024 0.000 0.808 601 S HN 0.816 nan 8.310 nan 0.000 0.478 602 D N 0.768 121.174 120.400 0.009 0.000 2.378 602 D HA -0.071 4.599 4.640 0.051 0.000 0.227 602 D C 1.501 177.810 176.300 0.015 0.000 1.012 602 D CA 0.361 54.365 54.000 0.007 0.000 0.905 602 D CB -0.176 40.620 40.800 -0.007 0.000 0.895 602 D HN 0.317 nan 8.370 nan 0.000 0.532 603 R N -0.424 120.093 120.500 0.027 0.000 2.487 603 R HA 0.371 4.741 4.340 0.051 0.000 0.272 603 R C 1.845 178.197 176.300 0.086 0.000 0.928 603 R CA 0.531 56.665 56.100 0.056 0.000 1.077 603 R CB 0.132 30.456 30.300 0.040 0.000 1.265 603 R HN 0.172 nan 8.270 nan 0.000 0.537 604 A N 1.621 124.479 122.820 0.065 0.000 1.892 604 A HA -0.188 4.162 4.320 0.051 0.000 0.218 604 A C 2.284 179.923 177.584 0.092 0.000 1.188 604 A CA 2.245 54.324 52.037 0.071 0.000 0.631 604 A CB -0.525 18.509 19.000 0.057 0.000 0.822 604 A HN 0.281 nan 8.150 nan 0.000 0.447 605 A N -1.533 121.344 122.820 0.095 0.000 1.902 605 A HA -0.190 4.161 4.320 0.051 0.000 0.217 605 A C 2.090 179.756 177.584 0.138 0.000 1.181 605 A CA 2.216 54.316 52.037 0.104 0.000 0.623 605 A CB -0.841 18.216 19.000 0.095 0.000 0.818 605 A HN 0.724 nan 8.150 nan 0.000 0.443 606 H N -0.638 118.465 119.070 0.054 0.000 2.363 606 H HA -0.017 4.570 4.556 0.051 0.000 0.301 606 H C 1.922 177.303 175.328 0.089 0.000 1.074 606 H CA 1.705 57.790 56.048 0.062 0.000 1.354 606 H CB -0.151 29.639 29.762 0.047 0.000 1.397 606 H HN 0.135 nan 8.280 nan 0.000 0.516 607 V N 0.450 120.435 119.914 0.117 0.000 2.490 607 V HA -0.215 3.936 4.120 0.051 0.000 0.250 607 V C 2.353 178.520 176.094 0.122 0.000 1.061 607 V CA 2.124 64.491 62.300 0.112 0.000 1.064 607 V CB -0.395 31.507 31.823 0.131 0.000 0.670 607 V HN 0.510 nan 8.190 nan 0.000 0.461 608 E N -0.075 120.188 120.200 0.104 0.000 2.028 608 E HA -0.296 4.084 4.350 0.051 0.000 0.191 608 E C 2.340 178.993 176.600 0.089 0.000 0.988 608 E CA 1.614 58.079 56.400 0.109 0.000 0.799 608 E CB -0.146 29.608 29.700 0.091 0.000 0.755 608 E HN 0.692 nan 8.360 nan 0.000 0.447 609 Q N 0.325 120.149 119.800 0.040 0.000 2.061 609 Q HA -0.171 4.200 4.340 0.051 0.000 0.204 609 Q C 2.195 178.214 176.000 0.033 0.000 0.984 609 Q CA 1.992 57.806 55.803 0.018 0.000 0.846 609 Q CB 0.013 28.735 28.738 -0.026 0.000 0.902 609 Q HN 0.237 nan 8.270 nan 0.000 0.421 610 V N 1.209 121.114 119.914 -0.015 0.000 2.407 610 V HA -0.270 3.881 4.120 0.051 0.000 0.248 610 V C 2.382 178.585 176.094 0.183 0.000 1.055 610 V CA 1.534 63.869 62.300 0.058 0.000 1.049 610 V CB -0.485 31.338 31.823 0.001 0.000 0.662 610 V HN 0.402 nan 8.190 nan 0.000 0.455 611 L N -0.973 120.372 121.223 0.204 0.000 2.156 611 L HA -0.092 4.279 4.340 0.051 0.000 0.208 611 L C 2.334 179.322 176.870 0.196 0.000 1.095 611 L CA 1.145 56.142 54.840 0.262 0.000 0.770 611 L CB -0.322 41.929 42.059 0.321 0.000 0.914 611 L HN 0.311 nan 8.230 nan 0.000 0.439 612 L N -0.999 120.321 121.223 0.161 0.000 2.093 612 L HA -0.248 4.123 4.340 0.051 0.000 0.208 612 L C 2.634 179.588 176.870 0.140 0.000 1.085 612 L CA 1.084 56.001 54.840 0.129 0.000 0.755 612 L CB -0.623 41.499 42.059 0.105 0.000 0.904 612 L HN 0.334 nan 8.230 nan 0.000 0.435 613 H N -0.275 118.824 119.070 0.049 0.000 2.363 613 H HA -0.122 4.465 4.556 0.051 0.000 0.301 613 H C 2.299 177.643 175.328 0.028 0.000 1.074 613 H CA 1.340 57.402 56.048 0.024 0.000 1.354 613 H CB 0.171 29.946 29.762 0.022 0.000 1.397 613 H HN 0.141 nan 8.280 nan 0.000 0.516 614 Q N 0.280 120.116 119.800 0.059 0.000 2.170 614 Q HA -0.180 4.191 4.340 0.051 0.000 0.203 614 Q C 2.244 178.243 176.000 -0.002 0.000 0.976 614 Q CA 1.851 57.704 55.803 0.082 0.000 0.858 614 Q CB -0.230 28.730 28.738 0.369 0.000 0.907 614 Q HN 0.878 nan 8.270 nan 0.000 0.433 615 Q N -1.146 118.644 119.800 -0.016 0.000 2.389 615 Q HA 0.149 4.520 4.340 0.051 0.000 0.204 615 Q C 1.754 177.698 176.000 -0.095 0.000 0.944 615 Q CA 0.922 56.681 55.803 -0.074 0.000 0.908 615 Q CB -0.109 28.641 28.738 0.019 0.000 1.002 615 Q HN 0.189 nan 8.270 nan 0.000 0.493 616 A N 1.349 124.106 122.820 -0.105 0.000 2.015 616 A HA 0.001 4.351 4.320 0.051 0.000 0.219 616 A C 2.010 179.462 177.584 -0.220 0.000 1.163 616 A CA 0.841 52.810 52.037 -0.113 0.000 0.646 616 A CB -0.342 18.625 19.000 -0.056 0.000 0.806 616 A HN 0.386 nan 8.150 nan 0.000 0.448 617 L N -2.778 118.209 121.223 -0.393 0.000 2.130 617 L HA 0.091 4.462 4.340 0.051 0.000 0.200 617 L C 1.488 177.977 176.870 -0.635 0.000 1.075 617 L CA 0.887 55.337 54.840 -0.649 0.000 0.768 617 L CB -0.317 41.062 42.059 -1.134 0.000 0.933 617 L HN 0.367 nan 8.230 nan 0.000 0.451 618 F N -0.021 119.840 119.950 -0.147 0.000 2.653 618 F HA 0.340 4.897 4.527 0.051 0.000 0.304 618 F C 1.521 177.105 175.800 -0.360 0.000 1.092 618 F CA -0.701 57.176 58.000 -0.204 0.000 1.279 618 F CB -0.738 38.192 39.000 -0.117 0.000 1.044 618 F HN -0.115 nan 8.300 nan 0.000 0.564 619 G N 0.307 109.003 108.800 -0.173 0.000 2.525 619 G HA2 0.053 4.043 3.960 0.051 0.000 0.276 619 G HA3 0.053 4.043 3.960 0.051 0.000 0.276 619 G C 1.155 176.008 174.900 -0.079 0.000 1.388 619 G CA -0.177 44.825 45.100 -0.163 0.000 1.050 619 G HN 0.137 nan 8.290 nan 0.000 0.520 620 K N -0.514 119.904 120.400 0.030 0.000 2.032 620 K HA -0.090 4.261 4.320 0.051 0.000 0.209 620 K C 1.736 178.322 176.600 -0.024 0.000 1.048 620 K CA 2.075 58.370 56.287 0.013 0.000 0.927 620 K CB -0.311 32.209 32.500 0.034 0.000 0.712 620 K HN 0.521 nan 8.250 nan 0.000 0.441 621 N N 0.072 118.757 118.700 -0.024 0.000 2.251 621 N HA 0.124 4.895 4.740 0.051 0.000 0.217 621 N C -0.298 175.182 175.510 -0.050 0.000 1.124 621 N CA -0.110 52.920 53.050 -0.033 0.000 0.843 621 N CB 0.573 39.045 38.487 -0.025 0.000 1.024 621 N HN 0.259 nan 8.380 nan 0.000 0.501 622 G N 0.883 109.641 108.800 -0.069 0.000 2.559 622 G HA2 -0.117 3.874 3.960 0.051 0.000 0.235 622 G HA3 -0.117 3.874 3.960 0.051 0.000 0.235 622 G C 0.949 175.784 174.900 -0.108 0.000 1.266 622 G CA -0.100 44.936 45.100 -0.107 0.000 0.847 622 G HN 0.058 nan 8.290 nan 0.000 0.583 623 K N 0.550 120.861 120.400 -0.149 0.000 2.113 623 K HA -0.087 4.264 4.320 0.051 0.000 0.208 623 K C 1.658 178.193 176.600 -0.108 0.000 1.047 623 K CA 1.728 57.936 56.287 -0.132 0.000 0.928 623 K CB 0.122 32.518 32.500 -0.173 0.000 0.716 623 K HN 0.496 nan 8.250 nan 0.000 0.446 624 N N -1.467 117.155 118.700 -0.131 0.000 2.177 624 N HA 0.050 4.821 4.740 0.051 0.000 0.218 624 N C -0.743 174.816 175.510 0.082 0.000 1.182 624 N CA -0.103 52.946 53.050 -0.002 0.000 0.882 624 N CB 0.302 38.818 38.487 0.049 0.000 1.052 624 N HN 0.080 nan 8.380 nan 0.000 0.519 625 c N 1.828 120.433 118.600 0.009 0.000 2.382 625 c HA 0.582 5.183 4.570 0.051 0.000 0.327 625 c C -1.491 172.573 174.090 -0.044 0.000 1.250 625 c CA -1.628 54.682 56.329 -0.031 0.000 1.707 625 c CB 1.350 43.804 42.510 -0.093 0.000 2.272 625 c HN 0.151 nan 8.230 nan 0.000 0.506 626 P HA 0.121 nan 4.420 nan 0.000 0.245 626 P C 0.822 178.108 177.300 -0.024 0.000 1.203 626 P CA 0.705 63.770 63.100 -0.059 0.000 0.792 626 P CB 0.167 31.832 31.700 -0.059 0.000 0.997 627 D N 0.685 121.085 120.400 0.001 0.000 2.116 627 D HA -0.168 4.502 4.640 0.051 0.000 0.193 627 D C 1.680 178.010 176.300 0.051 0.000 0.998 627 D CA 1.377 55.389 54.000 0.020 0.000 0.836 627 D CB 0.009 40.820 40.800 0.018 0.000 0.951 627 D HN 0.275 nan 8.370 nan 0.000 0.449 628 K N -1.486 118.970 120.400 0.094 0.000 2.216 628 K HA 0.145 4.496 4.320 0.051 0.000 0.207 628 K C 0.214 176.949 176.600 0.226 0.000 1.041 628 K CA 0.024 56.405 56.287 0.156 0.000 0.966 628 K CB 1.050 33.672 32.500 0.204 0.000 0.955 628 K HN 0.056 nan 8.250 nan 0.000 0.468 629 F N 0.155 120.161 119.950 0.093 0.000 2.650 629 F HA 0.270 4.828 4.527 0.051 0.000 0.310 629 F C -1.804 173.994 175.800 -0.004 0.000 1.112 629 F CA -1.146 56.839 58.000 -0.025 0.000 0.986 629 F CB 1.343 40.183 39.000 -0.267 0.000 1.285 629 F HN -0.084 nan 8.300 nan 0.000 0.440 630 c N 6.841 124.591 118.600 -1.417 0.000 2.322 630 c HA 0.378 4.978 4.570 0.051 0.000 0.324 630 c C 1.545 174.764 174.090 -1.452 0.000 1.249 630 c CA -0.739 54.971 56.329 -1.033 0.000 1.453 630 c CB 0.596 42.775 42.510 -0.552 0.000 2.145 630 c HN 1.014 nan 8.230 nan 0.000 0.466 631 L N 1.455 122.057 121.223 -1.035 0.000 2.131 631 L HA -0.037 4.334 4.340 0.051 0.000 0.210 631 L C 1.123 177.512 176.870 -0.801 0.000 1.092 631 L CA 1.868 56.125 54.840 -0.972 0.000 0.759 631 L CB -0.099 41.123 42.059 -1.395 0.000 0.903 631 L HN 0.682 nan 8.230 nan 0.000 0.435 632 F N -0.344 119.398 119.950 -0.346 0.000 2.645 632 F HA 0.228 4.787 4.527 0.053 0.000 0.300 632 F C 0.423 176.139 175.800 -0.139 0.000 1.115 632 F CA -0.264 57.610 58.000 -0.210 0.000 1.355 632 F CB -0.263 38.604 39.000 -0.222 0.000 1.026 632 F HN -0.175 nan 8.300 nan 0.000 0.536 633 K N -0.116 120.237 120.400 -0.079 0.000 2.375 633 K HA 0.624 4.974 4.320 0.051 0.000 0.249 633 K C 0.179 176.754 176.600 -0.042 0.000 0.942 633 K CA -0.439 55.815 56.287 -0.055 0.000 0.806 633 K CB 1.886 34.319 32.500 -0.112 0.000 1.227 633 K HN -0.104 nan 8.250 nan 0.000 0.430 634 S N 0.931 116.641 115.700 0.016 0.000 2.530 634 S HA 0.040 4.540 4.470 0.051 0.000 0.203 634 S C -1.054 173.581 174.600 0.058 0.000 0.787 634 S CA -0.771 57.457 58.200 0.047 0.000 1.015 634 S CB -0.715 62.538 63.200 0.089 0.000 1.687 634 S HN 0.676 nan 8.310 nan 0.000 0.484 635 E N 0.170 120.390 120.200 0.034 0.000 2.202 635 E HA -0.283 4.098 4.350 0.051 0.000 0.169 635 E C 0.238 176.876 176.600 0.063 0.000 1.536 635 E CA 0.773 57.196 56.400 0.037 0.000 0.664 635 E CB -2.781 26.940 29.700 0.036 0.000 1.064 635 E HN 0.743 nan 8.360 nan 0.000 0.327 636 T N -1.037 113.556 114.554 0.064 0.000 7.578 636 T HA -0.266 4.114 4.350 0.051 0.000 0.299 636 T C 0.925 175.712 174.700 0.144 0.000 2.097 636 T CA 2.111 64.265 62.100 0.090 0.000 3.248 636 T CB -0.605 68.309 68.868 0.078 0.000 2.014 636 T HN 0.516 nan 8.240 nan 0.000 1.198 637 K N 0.672 121.158 120.400 0.143 0.000 2.426 637 K HA 0.243 4.594 4.320 0.051 0.000 0.193 637 K C 0.763 177.473 176.600 0.182 0.000 1.028 637 K CA 0.507 56.898 56.287 0.173 0.000 1.047 637 K CB 0.033 32.626 32.500 0.155 0.000 0.821 637 K HN 0.634 nan 8.250 nan 0.000 0.513 638 N N 1.318 120.119 118.700 0.168 0.000 2.714 638 N HA -0.187 4.584 4.740 0.051 0.000 0.253 638 N C -1.251 174.380 175.510 0.201 0.000 1.024 638 N CA -0.124 53.040 53.050 0.190 0.000 0.726 638 N CB -1.140 37.480 38.487 0.221 0.000 0.908 638 N HN 0.151 nan 8.380 nan 0.000 0.542 639 L N 1.089 122.419 121.223 0.178 0.000 2.290 639 L HA 0.277 4.648 4.340 0.051 0.000 0.284 639 L C 1.682 178.638 176.870 0.143 0.000 1.078 639 L CA -0.431 54.505 54.840 0.160 0.000 0.815 639 L CB 0.737 42.879 42.059 0.139 0.000 1.162 639 L HN 0.342 nan 8.230 nan 0.000 0.435 640 L N 1.384 122.661 121.223 0.089 0.000 3.888 640 L HA -0.344 4.026 4.340 0.051 0.000 0.362 640 L C -0.288 176.346 176.870 -0.394 0.000 0.963 640 L CA 1.550 56.320 54.840 -0.116 0.000 2.926 640 L CB -1.169 40.755 42.059 -0.227 0.000 0.851 640 L HN 0.418 nan 8.230 nan 0.000 0.728 641 F N -0.599 119.489 119.950 0.231 0.000 2.613 641 F HA 0.483 5.040 4.527 0.050 0.000 0.314 641 F C 0.566 176.466 175.800 0.166 0.000 1.075 641 F CA -0.983 57.158 58.000 0.234 0.000 0.945 641 F CB 0.778 39.974 39.000 0.327 0.000 1.310 641 F HN -0.157 nan 8.300 nan 0.000 0.467 642 N N 1.243 120.107 118.700 0.272 0.000 2.518 642 N HA 0.032 4.803 4.740 0.051 0.000 0.266 642 N C 0.305 175.869 175.510 0.089 0.000 1.196 642 N CA 0.123 53.244 53.050 0.119 0.000 0.947 642 N CB 0.841 39.299 38.487 -0.049 0.000 1.098 642 N HN 0.577 nan 8.380 nan 0.000 0.450 643 D N 0.271 120.714 120.400 0.071 0.000 2.350 643 D HA -0.120 4.551 4.640 0.051 0.000 0.216 643 D C 0.973 177.267 176.300 -0.010 0.000 0.968 643 D CA 0.888 54.921 54.000 0.055 0.000 0.894 643 D CB -0.043 40.785 40.800 0.047 0.000 0.909 643 D HN 0.582 nan 8.370 nan 0.000 0.520 644 N N -0.036 118.623 118.700 -0.068 0.000 2.276 644 N HA -0.052 4.719 4.740 0.051 0.000 0.212 644 N C -0.430 174.988 175.510 -0.152 0.000 1.127 644 N CA -0.057 52.930 53.050 -0.105 0.000 0.834 644 N CB -0.336 38.072 38.487 -0.131 0.000 1.014 644 N HN -0.271 nan 8.380 nan 0.000 0.491 645 T N 0.584 115.013 114.554 -0.208 0.000 2.814 645 T HA 0.041 4.421 4.350 0.051 0.000 0.297 645 T C 0.882 175.358 174.700 -0.373 0.000 0.956 645 T CA -0.296 61.570 62.100 -0.389 0.000 1.123 645 T CB 1.946 70.357 68.868 -0.761 0.000 0.902 645 T HN 0.265 nan 8.240 nan 0.000 0.528 646 E N 0.957 120.992 120.200 -0.276 0.000 2.102 646 E HA 0.043 4.424 4.350 0.051 0.000 0.190 646 E C 0.741 177.246 176.600 -0.158 0.000 0.971 646 E CA 0.488 56.794 56.400 -0.157 0.000 0.821 646 E CB 0.340 29.979 29.700 -0.100 0.000 0.777 646 E HN 0.865 nan 8.360 nan 0.000 0.460 647 c N -2.042 116.404 118.600 -0.258 0.000 3.275 647 c HA 0.540 5.140 4.570 0.051 0.000 0.340 647 c C -1.263 172.697 174.090 -0.217 0.000 1.366 647 c CA -1.353 54.878 56.329 -0.163 0.000 1.227 647 c CB 0.159 42.651 42.510 -0.030 0.000 1.512 647 c HN 0.103 nan 8.230 nan 0.000 0.461 648 L N 2.440 123.617 121.223 -0.076 0.000 2.257 648 L HA 0.666 5.037 4.340 0.051 0.000 0.290 648 L C 0.732 177.618 176.870 0.028 0.000 1.044 648 L CA -0.029 54.805 54.840 -0.010 0.000 0.810 648 L CB 1.243 43.359 42.059 0.096 0.000 1.193 648 L HN 1.028 nan 8.230 nan 0.000 0.425 649 A N 4.528 127.362 122.820 0.023 0.000 2.306 649 A HA 0.564 4.914 4.320 0.051 0.000 0.330 649 A C -0.264 177.346 177.584 0.044 0.000 1.146 649 A CA -0.739 51.315 52.037 0.028 0.000 0.827 649 A CB 0.754 19.763 19.000 0.015 0.000 1.178 649 A HN 0.675 nan 8.150 nan 0.000 0.490 650 K N 0.991 121.416 120.400 0.042 0.000 2.319 650 K HA 0.250 4.601 4.320 0.051 0.000 0.265 650 K C 0.354 176.982 176.600 0.046 0.000 1.000 650 K CA -0.218 56.097 56.287 0.046 0.000 0.943 650 K CB 0.610 33.135 32.500 0.042 0.000 0.950 650 K HN 0.624 nan 8.250 nan 0.000 0.485 651 L N 0.961 122.216 121.223 0.052 0.000 2.121 651 L HA 0.093 4.464 4.340 0.051 0.000 0.200 651 L C 0.799 177.707 176.870 0.063 0.000 1.077 651 L CA 0.605 55.487 54.840 0.070 0.000 0.766 651 L CB -0.426 41.679 42.059 0.077 0.000 0.931 651 L HN 1.018 nan 8.230 nan 0.000 0.452 652 G N -0.212 108.621 108.800 0.055 0.000 3.284 652 G HA2 0.061 4.052 3.960 0.051 0.000 0.665 652 G HA3 0.061 4.052 3.960 0.051 0.000 0.665 652 G C 0.644 175.572 174.900 0.048 0.000 0.894 652 G CA 0.121 45.248 45.100 0.044 0.000 0.838 652 G HN 0.885 nan 8.290 nan 0.000 0.501 653 G N 2.300 111.126 108.800 0.043 0.000 2.168 653 G HA2 -0.061 3.930 3.960 0.051 0.000 0.197 653 G HA3 -0.061 3.930 3.960 0.051 0.000 0.197 653 G C 0.620 175.551 174.900 0.051 0.000 0.997 653 G CA 0.426 45.551 45.100 0.042 0.000 0.658 653 G HN 1.930 nan 8.290 nan 0.000 0.513 654 R N -0.020 120.512 120.500 0.054 0.000 2.247 654 R HA -0.157 4.214 4.340 0.051 0.000 0.214 654 R C -1.948 174.393 176.300 0.067 0.000 0.709 654 R CA 1.209 57.344 56.100 0.059 0.000 0.482 654 R CB -1.289 29.040 30.300 0.048 0.000 1.360 654 R HN 0.564 nan 8.270 nan 0.000 0.542 655 P HA 0.031 nan 4.420 nan 0.000 0.276 655 P C 0.406 177.776 177.300 0.118 0.000 1.230 655 P CA -0.142 63.021 63.100 0.105 0.000 0.776 655 P CB 0.946 32.741 31.700 0.158 0.000 0.888 656 T N 0.290 114.895 114.554 0.086 0.000 2.698 656 T HA 0.059 4.439 4.350 0.051 0.000 0.295 656 T C 1.343 176.125 174.700 0.138 0.000 1.007 656 T CA -0.129 62.029 62.100 0.097 0.000 0.980 656 T CB -0.084 68.794 68.868 0.016 0.000 1.036 656 T HN 0.532 nan 8.240 nan 0.000 0.526 657 Y N -0.612 119.757 120.300 0.115 0.000 2.373 657 Y HA 0.180 4.761 4.550 0.050 0.000 0.293 657 Y C 2.118 178.124 175.900 0.177 0.000 1.129 657 Y CA 0.901 59.103 58.100 0.170 0.000 1.226 657 Y CB -0.701 37.829 38.460 0.117 0.000 1.000 657 Y HN 0.704 nan 8.280 nan 0.000 0.549 658 E N 0.915 120.663 120.200 -0.754 0.000 2.072 658 E HA -0.138 4.242 4.350 0.051 0.000 0.190 658 E C 1.925 178.428 176.600 -0.162 0.000 0.982 658 E CA 1.433 57.529 56.400 -0.507 0.000 0.803 658 E CB -0.061 29.322 29.700 -0.530 0.000 0.755 658 E HN 0.671 nan 8.360 nan 0.000 0.453 659 E N -0.210 119.929 120.200 -0.100 0.000 2.152 659 E HA -0.184 4.197 4.350 0.051 0.000 0.192 659 E C 1.675 178.275 176.600 -0.001 0.000 0.983 659 E CA 0.667 57.049 56.400 -0.031 0.000 0.818 659 E CB -0.068 29.633 29.700 0.002 0.000 0.758 659 E HN 0.274 nan 8.360 nan 0.000 0.467 660 Y N 1.419 121.739 120.300 0.033 0.000 2.163 660 Y HA -0.131 4.449 4.550 0.051 0.000 0.288 660 Y C 1.856 177.823 175.900 0.112 0.000 1.136 660 Y CA 1.299 59.449 58.100 0.083 0.000 1.147 660 Y CB -0.168 38.368 38.460 0.127 0.000 0.987 660 Y HN -0.080 nan 8.280 nan 0.000 0.509 661 L N -0.090 121.110 121.223 -0.039 0.000 2.141 661 L HA 0.070 4.441 4.340 0.051 0.000 0.209 661 L C 1.162 178.030 176.870 -0.003 0.000 1.094 661 L CA 0.768 55.641 54.840 0.054 0.000 0.763 661 L CB -1.235 41.004 42.059 0.299 0.000 0.908 661 L HN 0.474 nan 8.230 nan 0.000 0.437 662 G N -0.582 108.191 108.800 -0.045 0.000 2.721 662 G HA2 -0.232 3.759 3.960 0.051 0.000 0.686 662 G HA3 -0.232 3.759 3.960 0.051 0.000 0.686 662 G C 0.587 175.487 174.900 0.000 0.000 1.236 662 G CA -0.182 44.895 45.100 -0.039 0.000 0.786 662 G HN 0.180 nan 8.290 nan 0.000 0.616 663 T N -1.121 113.423 114.554 -0.016 0.000 2.759 663 T HA -0.078 4.303 4.350 0.051 0.000 0.269 663 T C 1.713 176.415 174.700 0.003 0.000 1.042 663 T CA 2.028 64.121 62.100 -0.011 0.000 1.140 663 T CB -0.134 68.724 68.868 -0.017 0.000 0.864 663 T HN 0.670 nan 8.240 nan 0.000 0.455 664 E N -0.018 120.191 120.200 0.013 0.000 2.023 664 E HA -0.153 4.228 4.350 0.051 0.000 0.196 664 E C 2.020 178.663 176.600 0.072 0.000 1.003 664 E CA 1.369 57.785 56.400 0.026 0.000 0.809 664 E CB -0.315 29.395 29.700 0.016 0.000 0.755 664 E HN 0.564 nan 8.360 nan 0.000 0.449 665 Y N 1.339 121.602 120.300 -0.062 0.000 2.165 665 Y HA -0.216 4.366 4.550 0.053 0.000 0.286 665 Y C 2.151 178.016 175.900 -0.058 0.000 1.155 665 Y CA 0.922 58.983 58.100 -0.064 0.000 1.164 665 Y CB -0.505 37.916 38.460 -0.066 0.000 0.978 665 Y HN -0.150 nan 8.280 nan 0.000 0.513 666 V N -0.043 119.806 119.914 -0.108 0.000 2.407 666 V HA -0.320 3.830 4.120 0.051 0.000 0.248 666 V C 2.461 178.469 176.094 -0.144 0.000 1.055 666 V CA 2.475 64.681 62.300 -0.157 0.000 1.049 666 V CB -1.475 30.352 31.823 0.007 0.000 0.662 666 V HN 0.633 nan 8.190 nan 0.000 0.455 667 T N -1.113 113.396 114.554 -0.075 0.000 2.867 667 T HA -0.064 4.316 4.350 0.051 0.000 0.268 667 T C 1.961 176.606 174.700 -0.091 0.000 1.057 667 T CA 1.238 63.305 62.100 -0.056 0.000 1.136 667 T CB -0.412 68.441 68.868 -0.024 0.000 0.874 667 T HN 0.460 nan 8.240 nan 0.000 0.466 668 A N 2.008 124.764 122.820 -0.105 0.000 1.883 668 A HA 0.051 4.402 4.320 0.051 0.000 0.217 668 A C 2.381 179.854 177.584 -0.184 0.000 1.186 668 A CA 1.554 53.532 52.037 -0.099 0.000 0.624 668 A CB -0.884 18.108 19.000 -0.013 0.000 0.822 668 A HN 0.594 nan 8.150 nan 0.000 0.444 669 I N -0.307 120.043 120.570 -0.367 0.000 2.315 669 I HA -0.251 3.950 4.170 0.051 0.000 0.248 669 I C 2.949 178.865 176.117 -0.335 0.000 1.117 669 I CA 0.953 61.959 61.300 -0.490 0.000 1.404 669 I CB -0.429 36.947 38.000 -1.040 0.000 1.071 669 I HN 0.356 nan 8.210 nan 0.000 0.419 670 A N 1.389 124.068 122.820 -0.235 0.000 1.902 670 A HA -0.218 4.132 4.320 0.051 0.000 0.217 670 A C 2.106 179.672 177.584 -0.029 0.000 1.181 670 A CA 1.919 53.924 52.037 -0.052 0.000 0.623 670 A CB -0.703 18.306 19.000 0.016 0.000 0.818 670 A HN 0.429 nan 8.150 nan 0.000 0.443 671 N N -0.090 118.582 118.700 -0.048 0.000 2.043 671 N HA -0.171 4.599 4.740 0.051 0.000 0.193 671 N C 1.621 177.126 175.510 -0.009 0.000 1.037 671 N CA 1.719 54.755 53.050 -0.023 0.000 0.851 671 N CB -0.674 37.793 38.487 -0.032 0.000 1.027 671 N HN 0.422 nan 8.380 nan 0.000 0.422 672 L N 1.620 122.822 121.223 -0.035 0.000 2.141 672 L HA -0.042 4.329 4.340 0.051 0.000 0.209 672 L C 1.665 178.569 176.870 0.057 0.000 1.094 672 L CA 1.675 56.510 54.840 -0.009 0.000 0.763 672 L CB -0.288 41.723 42.059 -0.080 0.000 0.908 672 L HN 0.019 nan 8.230 nan 0.000 0.437 673 K N -0.118 120.302 120.400 0.033 0.000 2.432 673 K HA -0.055 4.295 4.320 0.051 0.000 0.196 673 K C 1.405 178.061 176.600 0.094 0.000 1.038 673 K CA 0.692 57.029 56.287 0.083 0.000 0.986 673 K CB 0.053 32.599 32.500 0.077 0.000 0.782 673 K HN 0.461 nan 8.250 nan 0.000 0.485 674 K N -0.291 120.153 120.400 0.073 0.000 2.505 674 K HA 0.052 4.402 4.320 0.051 0.000 0.192 674 K C 0.879 177.522 176.600 0.073 0.000 1.025 674 K CA 0.353 56.679 56.287 0.066 0.000 1.086 674 K CB 0.055 32.584 32.500 0.047 0.000 0.840 674 K HN -0.022 nan 8.250 nan 0.000 0.514 675 c N 1.540 120.205 118.600 0.109 0.000 2.697 675 c HA 0.190 4.791 4.570 0.051 0.000 0.267 675 c C 0.404 174.566 174.090 0.120 0.000 1.278 675 c CA 0.319 56.721 56.329 0.122 0.000 1.708 675 c CB -1.452 41.197 42.510 0.232 0.000 1.860 675 c HN 0.780 nan 8.230 nan 0.000 0.589 682 E N -0.564 119.615 120.200 -0.035 0.000 4.070 682 E HA -0.085 4.296 4.350 0.051 0.000 0.327 682 E C -0.058 176.526 176.600 -0.027 0.000 0.569 682 E CA 1.085 57.464 56.400 -0.035 0.000 2.020 682 E CB -1.336 28.346 29.700 -0.029 0.000 1.826 682 E HN 0.547 nan 8.360 nan 0.000 0.537 683 A N 0.583 123.391 122.820 -0.020 0.000 2.802 683 A HA 0.576 4.927 4.320 0.051 0.000 0.344 683 A C 0.768 178.342 177.584 -0.018 0.000 1.215 683 A CA 0.113 52.143 52.037 -0.011 0.000 0.821 683 A CB -0.018 18.983 19.000 0.001 0.000 1.099 683 A HN 0.249 nan 8.150 nan 0.000 0.479 684 c N 0.399 118.978 118.600 -0.035 0.000 3.545 684 c HA 0.760 5.361 4.570 0.051 0.000 0.368 684 c C 1.088 175.148 174.090 -0.050 0.000 1.400 684 c CA 0.573 56.870 56.329 -0.052 0.000 1.848 684 c CB -0.808 41.656 42.510 -0.077 0.000 2.576 684 c HN 1.414 nan 8.230 nan 0.000 0.683 685 A N 0.000 122.794 122.820 -0.043 0.000 2.254 685 A HA 0.000 4.351 4.320 0.051 0.000 0.244 685 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 685 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486