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 3ib0_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.888 175.900 -0.020 0.000 1.272 342 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 342 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 343 T N -0.453 114.152 114.554 0.084 0.000 2.918 343 T HA 0.693 5.073 4.350 0.050 0.000 0.286 343 T C -0.497 174.404 174.700 0.335 0.000 1.026 343 T CA -1.156 60.966 62.100 0.036 0.000 1.031 343 T CB 1.559 70.378 68.868 -0.082 0.000 1.046 343 T HN 0.827 nan 8.240 nan 0.000 0.479 344 R N 0.860 121.455 120.500 0.159 0.000 2.641 344 R HA 0.509 4.879 4.340 0.050 0.000 0.269 344 R C -0.552 175.870 176.300 0.204 0.000 1.074 344 R CA -0.735 55.472 56.100 0.177 0.000 1.133 344 R CB 0.602 30.935 30.300 0.056 0.000 1.029 344 R HN 0.449 nan 8.270 nan 0.000 0.488 345 V N 3.111 123.118 119.914 0.155 0.000 2.394 345 V HA 0.153 4.303 4.120 0.050 0.000 0.282 345 V C -0.057 176.092 176.094 0.092 0.000 1.031 345 V CA -0.633 61.754 62.300 0.145 0.000 0.881 345 V CB 1.761 33.670 31.823 0.144 0.000 0.982 345 V HN 0.445 nan 8.190 nan 0.000 0.451 346 V N 5.152 125.123 119.914 0.094 0.000 2.334 346 V HA 0.244 4.394 4.120 0.050 0.000 0.267 346 V C 0.007 176.165 176.094 0.106 0.000 1.040 346 V CA -0.548 61.791 62.300 0.065 0.000 0.866 346 V CB 0.846 32.680 31.823 0.019 0.000 1.019 346 V HN 0.842 nan 8.190 nan 0.000 0.468 347 W N 4.725 125.980 121.300 -0.074 0.000 2.237 347 W HA 0.404 5.093 4.660 0.049 0.000 0.335 347 W C -0.267 176.247 176.519 -0.008 0.000 1.230 347 W CA -0.503 56.834 57.345 -0.013 0.000 1.253 347 W CB 1.703 31.169 29.460 0.009 0.000 1.129 347 W HN 0.551 nan 8.180 nan 0.000 0.590 348 c N 4.938 123.348 118.600 -0.318 0.000 2.281 348 c HA 0.723 5.323 4.570 0.050 0.000 0.323 348 c C 0.216 174.289 174.090 -0.028 0.000 1.270 348 c CA -0.347 55.892 56.329 -0.151 0.000 1.559 348 c CB -0.665 41.706 42.510 -0.233 0.000 2.239 348 c HN 0.568 nan 8.230 nan 0.000 0.488 349 A N 5.186 128.056 122.820 0.083 0.000 2.301 349 A HA 0.666 5.016 4.320 0.050 0.000 0.312 349 A C -0.501 177.091 177.584 0.013 0.000 1.182 349 A CA -0.306 51.800 52.037 0.115 0.000 0.826 349 A CB 0.722 19.811 19.000 0.148 0.000 1.134 349 A HN 0.825 nan 8.150 nan 0.000 0.501 350 V N 2.970 122.882 119.914 -0.003 0.000 2.334 350 V HA 0.600 4.750 4.120 0.050 0.000 0.267 350 V C 0.906 176.963 176.094 -0.061 0.000 1.040 350 V CA 0.912 63.174 62.300 -0.064 0.000 0.866 350 V CB -0.416 31.348 31.823 -0.099 0.000 1.019 350 V HN 1.908 nan 8.190 nan 0.000 0.468 351 G N 7.467 116.228 108.800 -0.065 0.000 2.746 351 G HA2 -0.101 3.889 3.960 0.050 0.000 0.685 351 G HA3 -0.101 3.889 3.960 0.050 0.000 0.685 351 G C -1.913 172.974 174.900 -0.022 0.000 1.350 351 G CA -0.239 44.824 45.100 -0.061 0.000 0.837 351 G HN 0.490 nan 8.290 nan 0.000 0.564 352 P HA 0.025 nan 4.420 nan 0.000 0.222 352 P C 1.325 178.637 177.300 0.020 0.000 1.153 352 P CA 1.582 64.682 63.100 0.000 0.000 0.798 352 P CB 0.133 31.829 31.700 -0.006 0.000 0.796 353 E N 0.379 120.593 120.200 0.024 0.000 2.046 353 E HA -0.139 4.241 4.350 0.050 0.000 0.190 353 E C 2.044 178.686 176.600 0.070 0.000 0.982 353 E CA 0.803 57.231 56.400 0.048 0.000 0.800 353 E CB -0.304 29.428 29.700 0.053 0.000 0.756 353 E HN 0.386 nan 8.360 nan 0.000 0.449 354 E N 0.926 121.168 120.200 0.071 0.000 2.118 354 E HA -0.248 4.132 4.350 0.050 0.000 0.195 354 E C 2.183 178.851 176.600 0.114 0.000 0.992 354 E CA 0.890 57.353 56.400 0.104 0.000 0.804 354 E CB -0.078 29.682 29.700 0.099 0.000 0.741 354 E HN 0.266 nan 8.360 nan 0.000 0.458 355 Q N 1.290 121.136 119.800 0.078 0.000 2.124 355 Q HA -0.200 4.170 4.340 0.050 0.000 0.202 355 Q C 2.149 178.187 176.000 0.065 0.000 0.977 355 Q CA 1.367 57.212 55.803 0.070 0.000 0.850 355 Q CB 0.049 28.808 28.738 0.036 0.000 0.901 355 Q HN 0.048 nan 8.270 nan 0.000 0.429 356 K N 0.594 121.029 120.400 0.059 0.000 2.057 356 K HA -0.196 4.154 4.320 0.050 0.000 0.206 356 K C 2.145 178.787 176.600 0.070 0.000 1.050 356 K CA 1.485 57.802 56.287 0.051 0.000 0.935 356 K CB -0.057 32.471 32.500 0.047 0.000 0.715 356 K HN 0.039 nan 8.250 nan 0.000 0.439 357 K N 0.397 120.864 120.400 0.112 0.000 2.057 357 K HA -0.171 4.179 4.320 0.050 0.000 0.206 357 K C 2.236 178.944 176.600 0.179 0.000 1.050 357 K CA 1.545 57.935 56.287 0.172 0.000 0.935 357 K CB -0.339 32.280 32.500 0.199 0.000 0.715 357 K HN 0.297 nan 8.250 nan 0.000 0.439 358 c N 1.531 120.244 118.600 0.188 0.000 2.425 358 c HA -0.076 4.524 4.570 0.050 0.000 0.277 358 c C 2.544 176.678 174.090 0.074 0.000 1.280 358 c CA 1.154 57.620 56.329 0.228 0.000 1.744 358 c CB -0.752 41.899 42.510 0.236 0.000 1.989 358 c HN 0.557 nan 8.230 nan 0.000 0.491 359 Q N -0.308 119.505 119.800 0.021 0.000 2.124 359 Q HA -0.218 4.152 4.340 0.050 0.000 0.202 359 Q C 2.354 178.280 176.000 -0.123 0.000 0.977 359 Q CA 1.709 57.485 55.803 -0.045 0.000 0.850 359 Q CB -0.190 28.533 28.738 -0.025 0.000 0.901 359 Q HN 0.748 nan 8.270 nan 0.000 0.429 360 Q N -0.535 119.173 119.800 -0.154 0.000 2.050 360 Q HA -0.202 4.168 4.340 0.050 0.000 0.202 360 Q C 1.779 177.369 176.000 -0.684 0.000 0.980 360 Q CA 1.287 56.885 55.803 -0.342 0.000 0.840 360 Q CB -0.287 28.279 28.738 -0.287 0.000 0.898 360 Q HN 0.466 nan 8.270 nan 0.000 0.424 361 W N 1.193 121.888 121.300 -1.009 0.000 2.338 361 W HA -0.179 4.511 4.660 0.051 0.000 0.304 361 W C 2.519 178.689 176.519 -0.582 0.000 1.212 361 W CA 1.540 58.224 57.345 -1.101 0.000 1.264 361 W CB -0.866 28.285 29.460 -0.515 0.000 1.142 361 W HN 0.033 nan 8.180 nan 0.000 0.512 362 S N -0.159 115.350 115.700 -0.318 0.000 2.359 362 S HA -0.327 4.173 4.470 0.050 0.000 0.224 362 S C 2.003 176.471 174.600 -0.220 0.000 1.035 362 S CA 2.056 60.067 58.200 -0.315 0.000 1.018 362 S CB -0.653 62.420 63.200 -0.211 0.000 0.876 362 S HN 0.532 nan 8.310 nan 0.000 0.448 363 Q N -0.095 119.582 119.800 -0.205 0.000 2.061 363 Q HA -0.144 4.226 4.340 0.050 0.000 0.204 363 Q C 2.288 178.210 176.000 -0.130 0.000 0.984 363 Q CA 1.668 57.384 55.803 -0.146 0.000 0.846 363 Q CB -0.197 28.458 28.738 -0.139 0.000 0.902 363 Q HN 0.503 nan 8.270 nan 0.000 0.421 364 Q N -0.158 119.502 119.800 -0.234 0.000 2.224 364 Q HA -0.089 4.281 4.340 0.050 0.000 0.203 364 Q C 2.076 178.130 176.000 0.090 0.000 0.970 364 Q CA 1.492 57.203 55.803 -0.152 0.000 0.865 364 Q CB -0.016 28.414 28.738 -0.513 0.000 0.922 364 Q HN 0.497 nan 8.270 nan 0.000 0.445 365 S N -0.903 114.810 115.700 0.023 0.000 2.603 365 S HA 0.166 4.666 4.470 0.050 0.000 0.220 365 S C 1.286 175.949 174.600 0.105 0.000 0.967 365 S CA 0.518 58.819 58.200 0.169 0.000 0.920 365 S CB -0.044 63.152 63.200 -0.007 0.000 0.773 365 S HN 0.438 nan 8.310 nan 0.000 0.529 366 G N 1.601 110.434 108.800 0.055 0.000 2.273 366 G HA2 -0.270 3.720 3.960 0.050 0.000 0.280 366 G HA3 -0.270 3.720 3.960 0.050 0.000 0.280 366 G C 0.376 175.298 174.900 0.036 0.000 1.047 366 G CA 0.166 45.298 45.100 0.052 0.000 0.869 366 G HN 0.563 nan 8.290 nan 0.000 0.502 367 Q N -2.349 117.442 119.800 -0.015 0.000 2.374 367 Q HA -0.200 4.170 4.340 0.050 0.000 0.218 367 Q C 1.434 177.437 176.000 0.004 0.000 0.691 367 Q CA 1.648 57.433 55.803 -0.030 0.000 1.340 367 Q CB -1.995 26.735 28.738 -0.014 0.000 1.498 367 Q HN 0.684 nan 8.270 nan 0.000 0.739 368 N N -0.127 118.599 118.700 0.043 0.000 2.309 368 N HA -0.026 4.744 4.740 0.050 0.000 0.182 368 N C 0.498 176.001 175.510 -0.012 0.000 1.018 368 N CA 0.880 53.996 53.050 0.110 0.000 0.876 368 N CB 0.371 38.941 38.487 0.138 0.000 0.972 368 N HN 0.159 nan 8.380 nan 0.000 0.434 369 V N 0.582 120.380 119.914 -0.195 0.000 2.495 369 V HA 0.417 4.567 4.120 0.050 0.000 0.298 369 V C 0.252 176.169 176.094 -0.295 0.000 1.031 369 V CA -0.667 61.410 62.300 -0.371 0.000 0.871 369 V CB 1.789 33.004 31.823 -1.013 0.000 0.988 369 V HN 0.203 nan 8.190 nan 0.000 0.432 370 T N 0.625 115.077 114.554 -0.171 0.000 2.858 370 T HA 0.674 5.054 4.350 0.050 0.000 0.285 370 T C -0.654 174.017 174.700 -0.049 0.000 1.052 370 T CA -0.709 61.327 62.100 -0.108 0.000 1.009 370 T CB 1.826 70.660 68.868 -0.056 0.000 1.241 370 T HN 0.604 nan 8.240 nan 0.000 0.542 371 c N 1.359 119.949 118.600 -0.017 0.000 2.441 371 c HA 0.932 5.532 4.570 0.050 0.000 0.318 371 c C 0.539 174.642 174.090 0.021 0.000 1.222 371 c CA -0.693 55.659 56.329 0.037 0.000 1.474 371 c CB 0.242 42.777 42.510 0.041 0.000 2.125 371 c HN 1.211 nan 8.230 nan 0.000 0.479 372 A N 2.118 124.954 122.820 0.026 0.000 2.330 372 A HA 0.940 5.290 4.320 0.050 0.000 0.329 372 A C -0.319 177.264 177.584 -0.002 0.000 1.135 372 A CA -0.306 51.727 52.037 -0.007 0.000 0.817 372 A CB 1.410 20.390 19.000 -0.034 0.000 1.269 372 A HN 0.804 nan 8.150 nan 0.000 0.469 373 T N -0.671 113.871 114.554 -0.021 0.000 2.909 373 T HA 0.704 5.084 4.350 0.050 0.000 0.299 373 T C -0.715 173.954 174.700 -0.051 0.000 1.073 373 T CA 0.347 62.433 62.100 -0.024 0.000 0.999 373 T CB 1.302 70.165 68.868 -0.007 0.000 1.098 373 T HN 1.850 nan 8.240 nan 0.000 0.477 374 A N 1.908 124.688 122.820 -0.067 0.000 2.532 374 A HA 0.735 5.085 4.320 0.050 0.000 0.290 374 A C 0.876 178.408 177.584 -0.087 0.000 1.143 374 A CA -0.481 51.505 52.037 -0.085 0.000 0.728 374 A CB 1.182 20.114 19.000 -0.114 0.000 1.317 374 A HN 0.725 nan 8.150 nan 0.000 0.414 375 S N -0.413 115.233 115.700 -0.090 0.000 2.470 375 S HA 0.125 4.625 4.470 0.050 0.000 0.225 375 S C 0.856 175.385 174.600 -0.118 0.000 1.006 375 S CA 1.306 59.450 58.200 -0.092 0.000 0.934 375 S CB -0.186 62.969 63.200 -0.075 0.000 0.778 375 S HN 1.253 nan 8.310 nan 0.000 0.517 376 T N -2.638 111.841 114.554 -0.124 0.000 2.864 376 T HA 0.365 4.745 4.350 0.050 0.000 0.299 376 T C 0.799 175.388 174.700 -0.185 0.000 1.166 376 T CA -0.562 61.453 62.100 -0.141 0.000 1.007 376 T CB 1.332 70.145 68.868 -0.092 0.000 1.219 376 T HN -0.177 nan 8.240 nan 0.000 0.506 377 T N 1.005 115.401 114.554 -0.264 0.000 2.746 377 T HA -0.089 4.291 4.350 0.050 0.000 0.267 377 T C 1.352 175.866 174.700 -0.309 0.000 1.039 377 T CA 1.699 63.550 62.100 -0.415 0.000 1.142 377 T CB -0.580 67.712 68.868 -0.960 0.000 0.866 377 T HN 0.698 nan 8.240 nan 0.000 0.444 378 D N 1.192 121.487 120.400 -0.174 0.000 2.123 378 D HA -0.096 4.574 4.640 0.050 0.000 0.196 378 D C 1.935 178.095 176.300 -0.234 0.000 0.992 378 D CA 0.985 54.968 54.000 -0.028 0.000 0.833 378 D CB -0.404 40.523 40.800 0.210 0.000 0.954 378 D HN 0.298 nan 8.370 nan 0.000 0.455 379 D N -0.557 119.720 120.400 -0.205 0.000 2.144 379 D HA -0.089 4.581 4.640 0.050 0.000 0.200 379 D C 2.126 178.280 176.300 -0.244 0.000 0.978 379 D CA 0.421 54.278 54.000 -0.239 0.000 0.833 379 D CB -0.469 40.235 40.800 -0.161 0.000 0.961 379 D HN 0.208 nan 8.370 nan 0.000 0.470 380 c N 0.304 118.773 118.600 -0.218 0.000 2.429 380 c HA -0.048 4.552 4.570 0.050 0.000 0.277 380 c C 2.804 176.757 174.090 -0.227 0.000 1.262 380 c CA 0.032 56.234 56.329 -0.210 0.000 1.733 380 c CB -0.907 41.477 42.510 -0.210 0.000 2.010 380 c HN 0.339 nan 8.230 nan 0.000 0.483 381 I N 0.099 120.527 120.570 -0.235 0.000 2.208 381 I HA -0.190 4.010 4.170 0.050 0.000 0.245 381 I C 2.388 178.346 176.117 -0.265 0.000 1.097 381 I CA 1.413 62.592 61.300 -0.201 0.000 1.363 381 I CB -0.458 37.487 38.000 -0.091 0.000 1.051 381 I HN 0.144 nan 8.210 nan 0.000 0.413 382 V N 0.998 120.654 119.914 -0.430 0.000 2.343 382 V HA -0.265 3.885 4.120 0.050 0.000 0.247 382 V C 2.383 178.327 176.094 -0.249 0.000 1.051 382 V CA 1.590 63.627 62.300 -0.438 0.000 1.036 382 V CB -0.452 31.015 31.823 -0.595 0.000 0.654 382 V HN 0.372 nan 8.190 nan 0.000 0.451 383 L N -0.492 120.602 121.223 -0.214 0.000 2.042 383 L HA -0.179 4.191 4.340 0.050 0.000 0.210 383 L C 2.464 179.254 176.870 -0.133 0.000 1.076 383 L CA 1.267 56.015 54.840 -0.154 0.000 0.749 383 L CB -0.684 41.292 42.059 -0.139 0.000 0.893 383 L HN 0.226 nan 8.230 nan 0.000 0.432 384 V N 0.055 119.880 119.914 -0.148 0.000 2.358 384 V HA -0.269 3.881 4.120 0.050 0.000 0.246 384 V C 2.412 178.449 176.094 -0.095 0.000 1.047 384 V CA 1.491 63.718 62.300 -0.123 0.000 1.035 384 V CB -0.367 31.372 31.823 -0.140 0.000 0.658 384 V HN 0.343 nan 8.190 nan 0.000 0.452 385 L N -0.376 120.786 121.223 -0.102 0.000 2.079 385 L HA -0.213 4.157 4.340 0.050 0.000 0.210 385 L C 2.444 179.276 176.870 -0.063 0.000 1.081 385 L CA 1.666 56.463 54.840 -0.071 0.000 0.752 385 L CB -0.586 41.433 42.059 -0.067 0.000 0.896 385 L HN 0.296 nan 8.230 nan 0.000 0.433 386 K N -0.277 120.076 120.400 -0.079 0.000 2.432 386 K HA 0.065 4.415 4.320 0.050 0.000 0.196 386 K C 1.257 177.826 176.600 -0.052 0.000 1.038 386 K CA 0.640 56.889 56.287 -0.063 0.000 0.986 386 K CB 0.157 32.612 32.500 -0.074 0.000 0.782 386 K HN 0.436 nan 8.250 nan 0.000 0.485 387 G N 1.881 110.648 108.800 -0.054 0.000 2.136 387 G HA2 -0.276 3.714 3.960 0.050 0.000 0.242 387 G HA3 -0.276 3.714 3.960 0.050 0.000 0.242 387 G C 0.355 175.228 174.900 -0.044 0.000 0.989 387 G CA 0.361 45.436 45.100 -0.042 0.000 0.682 387 G HN 0.443 nan 8.290 nan 0.000 0.522 388 E N -0.273 119.892 120.200 -0.058 0.000 2.472 388 E HA 0.525 4.905 4.350 0.050 0.000 0.196 388 E C 1.086 177.651 176.600 -0.059 0.000 1.033 388 E CA 0.634 57.001 56.400 -0.055 0.000 0.886 388 E CB 0.503 30.166 29.700 -0.061 0.000 0.944 388 E HN 0.871 nan 8.360 nan 0.000 0.492 389 A N 0.115 122.893 122.820 -0.071 0.000 2.594 389 A HA 0.349 4.699 4.320 0.050 0.000 0.291 389 A C -0.596 176.941 177.584 -0.078 0.000 1.105 389 A CA -0.703 51.288 52.037 -0.078 0.000 0.694 389 A CB 1.385 20.314 19.000 -0.118 0.000 1.291 389 A HN -0.117 nan 8.150 nan 0.000 0.410 390 D N -0.148 120.210 120.400 -0.070 0.000 2.323 390 D HA 0.437 5.107 4.640 0.050 0.000 0.218 390 D C 0.648 176.869 176.300 -0.131 0.000 0.973 390 D CA 1.853 55.823 54.000 -0.050 0.000 0.890 390 D CB 0.767 41.589 40.800 0.037 0.000 1.011 390 D HN 0.930 nan 8.370 nan 0.000 0.499 391 A N 0.045 122.688 122.820 -0.297 0.000 2.608 391 A HA 0.653 5.003 4.320 0.050 0.000 0.292 391 A C -1.706 175.223 177.584 -1.093 0.000 1.066 391 A CA -0.759 50.968 52.037 -0.517 0.000 0.676 391 A CB 0.996 19.771 19.000 -0.374 0.000 1.277 391 A HN 0.130 nan 8.150 nan 0.000 0.413 392 L N -1.253 119.407 121.223 -0.939 0.000 2.671 392 L HA 0.789 5.159 4.340 0.050 0.000 0.259 392 L C -1.031 175.642 176.870 -0.329 0.000 1.021 392 L CA -0.976 53.268 54.840 -0.994 0.000 0.871 392 L CB 1.858 43.559 42.059 -0.596 0.000 1.472 392 L HN 0.652 nan 8.230 nan 0.000 0.410 393 N N 0.851 119.537 118.700 -0.022 0.000 2.455 393 N HA 0.719 5.489 4.740 0.050 0.000 0.280 393 N C -1.531 174.036 175.510 0.094 0.000 1.055 393 N CA -0.191 52.946 53.050 0.146 0.000 0.961 393 N CB 1.059 39.641 38.487 0.158 0.000 1.121 393 N HN 0.684 nan 8.380 nan 0.000 0.476 394 L N 1.587 122.888 121.223 0.130 0.000 2.408 394 L HA 0.368 4.738 4.340 0.050 0.000 0.268 394 L C -0.225 176.658 176.870 0.021 0.000 0.986 394 L CA -1.224 53.682 54.840 0.110 0.000 0.820 394 L CB 1.923 44.054 42.059 0.121 0.000 1.303 394 L HN 0.594 nan 8.230 nan 0.000 0.411 395 D N 1.284 121.591 120.400 -0.155 0.000 2.419 395 D HA 0.065 4.735 4.640 0.050 0.000 0.236 395 D C 1.348 177.666 176.300 0.030 0.000 1.165 395 D CA 0.738 54.425 54.000 -0.522 0.000 0.882 395 D CB 1.593 42.196 40.800 -0.329 0.000 1.201 395 D HN 0.630 nan 8.370 nan 0.000 0.443 396 G N 1.862 110.770 108.800 0.179 0.000 2.450 396 G HA2 -0.217 3.773 3.960 0.050 0.000 0.220 396 G HA3 -0.217 3.773 3.960 0.050 0.000 0.220 396 G C 1.343 176.457 174.900 0.357 0.000 1.130 396 G CA 0.741 46.068 45.100 0.378 0.000 0.760 396 G HN 0.616 nan 8.290 nan 0.000 0.557 397 G N -0.241 108.684 108.800 0.208 0.000 2.394 397 G HA2 -0.119 3.871 3.960 0.050 0.000 0.215 397 G HA3 -0.119 3.871 3.960 0.050 0.000 0.215 397 G C 1.572 176.528 174.900 0.094 0.000 1.165 397 G CA 0.778 45.923 45.100 0.075 0.000 0.784 397 G HN 0.399 nan 8.290 nan 0.000 0.535 398 Y N 0.775 121.156 120.300 0.136 0.000 2.274 398 Y HA 0.059 4.640 4.550 0.052 0.000 0.290 398 Y C 2.697 178.660 175.900 0.106 0.000 1.145 398 Y CA 0.141 58.302 58.100 0.102 0.000 1.203 398 Y CB -0.384 38.108 38.460 0.054 0.000 0.984 398 Y HN 0.138 nan 8.280 nan 0.000 0.533 399 I N -1.404 119.336 120.570 0.284 0.000 2.264 399 I HA -0.371 3.829 4.170 0.050 0.000 0.248 399 I C 2.253 178.476 176.117 0.177 0.000 1.111 399 I CA 1.605 63.038 61.300 0.221 0.000 1.382 399 I CB -0.506 37.670 38.000 0.293 0.000 1.060 399 I HN 0.197 nan 8.210 nan 0.000 0.418 400 Y N 1.815 122.182 120.300 0.113 0.000 2.097 400 Y HA -0.318 4.263 4.550 0.052 0.000 0.282 400 Y C 2.760 178.601 175.900 -0.097 0.000 1.152 400 Y CA 2.420 60.550 58.100 0.051 0.000 1.136 400 Y CB -0.530 37.942 38.460 0.020 0.000 0.975 400 Y HN 0.048 nan 8.280 nan 0.000 0.498 401 T N 0.696 115.343 114.554 0.156 0.000 2.684 401 T HA -0.271 4.109 4.350 0.050 0.000 0.267 401 T C 2.065 176.723 174.700 -0.070 0.000 1.036 401 T CA 1.726 63.852 62.100 0.044 0.000 1.148 401 T CB -0.885 68.094 68.868 0.185 0.000 0.863 401 T HN 0.519 nan 8.240 nan 0.000 0.436 402 A N 1.232 124.039 122.820 -0.022 0.000 1.933 402 A HA 0.134 4.484 4.320 0.050 0.000 0.218 402 A C 2.623 180.062 177.584 -0.242 0.000 1.175 402 A CA 1.815 53.815 52.037 -0.061 0.000 0.628 402 A CB -1.266 17.721 19.000 -0.021 0.000 0.814 402 A HN 0.527 nan 8.150 nan 0.000 0.444 403 G N -0.532 107.963 108.800 -0.509 0.000 2.422 403 G HA2 -0.150 3.840 3.960 0.050 0.000 0.218 403 G HA3 -0.150 3.840 3.960 0.050 0.000 0.218 403 G C 1.546 175.810 174.900 -1.060 0.000 1.140 403 G CA 0.795 45.269 45.100 -1.043 0.000 0.775 403 G HN 0.378 nan 8.290 nan 0.000 0.545 404 K N 0.074 119.952 120.400 -0.870 0.000 2.211 404 K HA -0.001 4.349 4.320 0.050 0.000 0.203 404 K C 2.031 178.480 176.600 -0.252 0.000 1.050 404 K CA 0.488 56.486 56.287 -0.481 0.000 0.945 404 K CB -0.464 31.790 32.500 -0.409 0.000 0.732 404 K HN 0.348 nan 8.250 nan 0.000 0.451 405 c N -0.219 118.254 118.600 -0.211 0.000 2.697 405 c HA 0.241 4.841 4.570 0.050 0.000 0.267 405 c C 1.533 175.581 174.090 -0.070 0.000 1.278 405 c CA 0.324 56.606 56.329 -0.078 0.000 1.708 405 c CB -0.642 41.884 42.510 0.027 0.000 1.860 405 c HN 0.705 nan 8.230 nan 0.000 0.589 406 G N 0.404 109.135 108.800 -0.115 0.000 2.201 406 G HA2 -0.173 3.817 3.960 0.050 0.000 0.212 406 G HA3 -0.173 3.817 3.960 0.050 0.000 0.212 406 G C 0.058 174.929 174.900 -0.048 0.000 0.994 406 G CA -0.341 44.723 45.100 -0.059 0.000 0.644 406 G HN 0.453 nan 8.290 nan 0.000 0.508 407 L N 1.104 122.282 121.223 -0.075 0.000 2.453 407 L HA 0.646 5.016 4.340 0.050 0.000 0.261 407 L C 1.060 177.915 176.870 -0.025 0.000 1.179 407 L CA -0.629 54.182 54.840 -0.048 0.000 0.813 407 L CB 1.291 43.315 42.059 -0.058 0.000 1.110 407 L HN 0.339 nan 8.230 nan 0.000 0.466 408 V N -0.512 119.406 119.914 0.006 0.000 2.769 408 V HA 0.642 4.792 4.120 0.050 0.000 0.312 408 V C -2.604 173.502 176.094 0.020 0.000 1.061 408 V CA -2.377 59.948 62.300 0.042 0.000 0.931 408 V CB 1.615 33.471 31.823 0.054 0.000 1.010 408 V HN 0.530 nan 8.190 nan 0.000 0.433 409 P HA 0.344 nan 4.420 nan 0.000 0.275 409 P C 0.195 177.475 177.300 -0.032 0.000 1.227 409 P CA -0.030 63.020 63.100 -0.083 0.000 0.781 409 P CB 1.872 33.416 31.700 -0.259 0.000 0.906 410 V N 2.400 122.307 119.914 -0.013 0.000 2.948 410 V HA 0.258 4.408 4.120 0.050 0.000 0.234 410 V C 0.777 176.912 176.094 0.068 0.000 1.205 410 V CA 0.719 63.050 62.300 0.051 0.000 1.234 410 V CB -0.101 31.780 31.823 0.096 0.000 1.020 410 V HN 0.378 nan 8.190 nan 0.000 0.491 411 L N -0.548 120.724 121.223 0.082 0.000 2.518 411 L HA 0.819 5.189 4.340 0.050 0.000 0.257 411 L C -1.039 175.897 176.870 0.110 0.000 0.980 411 L CA -0.528 54.377 54.840 0.108 0.000 0.837 411 L CB 2.217 44.370 42.059 0.156 0.000 1.410 411 L HN 0.151 nan 8.230 nan 0.000 0.410 412 A N 0.959 123.855 122.820 0.127 0.000 2.355 412 A HA 0.616 4.966 4.320 0.050 0.000 0.324 412 A C -0.623 177.050 177.584 0.150 0.000 1.117 412 A CA -0.543 51.601 52.037 0.179 0.000 0.785 412 A CB 1.013 20.188 19.000 0.292 0.000 1.254 412 A HN 0.733 nan 8.150 nan 0.000 0.453 413 E N 1.164 121.469 120.200 0.174 0.000 2.465 413 E HA 0.022 4.402 4.350 0.050 0.000 0.260 413 E C -0.741 175.868 176.600 0.015 0.000 0.980 413 E CA 0.244 56.673 56.400 0.049 0.000 0.927 413 E CB 0.409 30.153 29.700 0.074 0.000 0.934 413 E HN 0.461 nan 8.360 nan 0.000 0.459 414 N N 2.699 121.350 118.700 -0.083 0.000 2.448 414 N HA 0.122 4.892 4.740 0.050 0.000 0.279 414 N C -1.041 174.394 175.510 -0.126 0.000 1.025 414 N CA -0.592 52.417 53.050 -0.068 0.000 0.898 414 N CB 0.875 39.328 38.487 -0.056 0.000 1.303 414 N HN 0.408 nan 8.380 nan 0.000 0.495 415 R N 1.390 121.826 120.500 -0.107 0.000 2.553 415 R HA 0.467 4.837 4.340 0.050 0.000 0.263 415 R C -0.277 175.960 176.300 -0.104 0.000 1.066 415 R CA -0.704 55.319 56.100 -0.128 0.000 1.135 415 R CB 1.103 31.323 30.300 -0.133 0.000 1.148 415 R HN 0.205 nan 8.270 nan 0.000 0.558 416 K N 1.364 121.702 120.400 -0.104 0.000 2.530 416 K HA -0.040 4.310 4.320 0.050 0.000 0.280 416 K C 0.071 176.619 176.600 -0.086 0.000 1.004 416 K CA 0.519 56.754 56.287 -0.087 0.000 1.071 416 K CB 0.323 32.773 32.500 -0.084 0.000 0.876 416 K HN 0.740 nan 8.250 nan 0.000 0.487 417 S N 1.026 116.682 115.700 -0.073 0.000 2.632 417 S HA 0.117 4.617 4.470 0.050 0.000 0.271 417 S C 0.948 175.505 174.600 -0.072 0.000 1.260 417 S CA -0.765 57.392 58.200 -0.072 0.000 1.010 417 S CB 1.753 64.915 63.200 -0.063 0.000 0.965 417 S HN 0.512 nan 8.310 nan 0.000 0.534 418 S N 1.219 116.872 115.700 -0.079 0.000 2.423 418 S HA -0.012 4.488 4.470 0.050 0.000 0.231 418 S C 0.289 174.857 174.600 -0.054 0.000 1.014 418 S CA 0.786 58.937 58.200 -0.082 0.000 0.965 418 S CB -0.681 62.463 63.200 -0.092 0.000 0.785 418 S HN 0.893 nan 8.310 nan 0.000 0.495 419 K N 0.800 121.176 120.400 -0.039 0.000 2.371 419 K HA 0.375 4.725 4.320 0.050 0.000 0.251 419 K C -0.511 176.097 176.600 0.012 0.000 0.934 419 K CA -0.826 55.456 56.287 -0.009 0.000 0.798 419 K CB 0.726 33.219 32.500 -0.011 0.000 1.204 419 K HN 0.179 nan 8.250 nan 0.000 0.427 420 H N 1.514 120.561 119.070 -0.039 0.000 3.193 420 H HA -0.078 4.508 4.556 0.049 0.000 0.306 420 H C -0.995 174.315 175.328 -0.030 0.000 0.960 420 H CA 1.029 57.057 56.048 -0.033 0.000 1.375 420 H CB 0.558 30.304 29.762 -0.027 0.000 1.321 420 H HN 0.669 nan 8.280 nan 0.000 0.578 421 S N 2.908 118.395 115.700 -0.354 0.000 2.538 421 S HA 0.190 4.690 4.470 0.050 0.000 0.288 421 S C 0.857 174.993 174.600 -0.774 0.000 1.108 421 S CA -0.217 57.672 58.200 -0.518 0.000 0.971 421 S CB 1.517 64.583 63.200 -0.223 0.000 1.041 421 S HN 0.763 nan 8.310 nan 0.000 0.483 422 S N 4.021 119.286 115.700 -0.724 0.000 2.481 422 S HA 0.129 4.629 4.470 0.050 0.000 0.231 422 S C 0.791 175.288 174.600 -0.171 0.000 0.996 422 S CA 0.207 58.188 58.200 -0.365 0.000 0.942 422 S CB -0.759 62.345 63.200 -0.161 0.000 0.768 422 S HN 0.655 nan 8.310 nan 0.000 0.520 423 L N 2.085 123.211 121.223 -0.162 0.000 2.436 423 L HA 0.335 4.705 4.340 0.050 0.000 0.265 423 L C 0.478 177.306 176.870 -0.069 0.000 1.168 423 L CA -0.565 54.222 54.840 -0.089 0.000 0.815 423 L CB 0.123 42.138 42.059 -0.073 0.000 1.109 423 L HN 0.080 nan 8.230 nan 0.000 0.462 424 D N 0.172 120.547 120.400 -0.042 0.000 2.399 424 D HA -0.041 4.629 4.640 0.050 0.000 0.241 424 D C 0.940 177.222 176.300 -0.031 0.000 1.133 424 D CA -0.069 53.913 54.000 -0.030 0.000 0.890 424 D CB 1.171 41.961 40.800 -0.017 0.000 1.201 424 D HN 0.626 nan 8.370 nan 0.000 0.432 425 c N 2.903 121.486 118.600 -0.030 0.000 2.401 425 c HA -0.155 4.445 4.570 0.050 0.000 0.276 425 c C 2.455 176.533 174.090 -0.021 0.000 1.233 425 c CA 0.918 57.227 56.329 -0.033 0.000 1.753 425 c CB -0.920 41.568 42.510 -0.037 0.000 2.029 425 c HN 0.611 nan 8.230 nan 0.000 0.478 426 V N 0.892 120.801 119.914 -0.009 0.000 2.759 426 V HA -0.110 4.040 4.120 0.050 0.000 0.256 426 V C 1.981 178.081 176.094 0.010 0.000 1.080 426 V CA 1.773 64.076 62.300 0.006 0.000 1.101 426 V CB -0.526 31.306 31.823 0.014 0.000 0.698 426 V HN 0.637 nan 8.190 nan 0.000 0.477 427 L N -0.920 120.303 121.223 -0.000 0.000 2.766 427 L HA 0.264 4.634 4.340 0.050 0.000 0.242 427 L C 1.190 178.056 176.870 -0.007 0.000 1.136 427 L CA -0.081 54.760 54.840 0.001 0.000 0.933 427 L CB 0.116 42.173 42.059 -0.003 0.000 1.241 427 L HN 0.146 nan 8.230 nan 0.000 0.522 428 R N 2.607 123.098 120.500 -0.016 0.000 2.347 428 R HA 0.253 4.623 4.340 0.050 0.000 0.304 428 R C -2.339 173.954 176.300 -0.011 0.000 1.072 428 R CA -1.520 54.564 56.100 -0.027 0.000 0.980 428 R CB 0.773 31.047 30.300 -0.043 0.000 0.986 428 R HN -0.159 nan 8.270 nan 0.000 0.448 429 P HA -0.025 nan 4.420 nan 0.000 0.265 429 P C -0.465 176.833 177.300 -0.003 0.000 1.193 429 P CA 0.104 63.204 63.100 0.000 0.000 0.765 429 P CB 0.733 32.426 31.700 -0.010 0.000 0.823 430 T N -0.104 114.460 114.554 0.016 0.000 2.860 430 T HA 0.257 4.637 4.350 0.050 0.000 0.299 430 T C -0.025 174.665 174.700 -0.016 0.000 1.045 430 T CA -0.601 61.507 62.100 0.014 0.000 1.071 430 T CB 0.565 69.470 68.868 0.062 0.000 0.985 430 T HN 0.329 nan 8.240 nan 0.000 0.537 431 E N 0.141 120.327 120.200 -0.024 0.000 2.199 431 E HA 0.521 4.901 4.350 0.050 0.000 0.269 431 E C 0.482 177.056 176.600 -0.044 0.000 0.899 431 E CA -1.108 55.262 56.400 -0.049 0.000 0.772 431 E CB 1.709 31.373 29.700 -0.059 0.000 1.155 431 E HN 0.891 nan 8.360 nan 0.000 0.408 432 G N 1.491 110.236 108.800 -0.092 0.000 2.634 432 G HA2 0.193 4.183 3.960 0.050 0.000 0.255 432 G HA3 0.193 4.183 3.960 0.050 0.000 0.255 432 G C -0.640 174.208 174.900 -0.085 0.000 1.205 432 G CA -0.185 44.842 45.100 -0.121 0.000 0.884 432 G HN 0.498 nan 8.290 nan 0.000 0.549 433 Y N -1.770 118.464 120.300 -0.111 0.000 2.432 433 Y HA 0.695 5.273 4.550 0.046 0.000 0.322 433 Y C -0.167 175.642 175.900 -0.152 0.000 1.246 433 Y CA -1.678 56.341 58.100 -0.136 0.000 1.268 433 Y CB 1.067 39.446 38.460 -0.136 0.000 1.276 433 Y HN 0.256 nan 8.280 nan 0.000 0.499 434 L N 3.111 124.345 121.223 0.018 0.000 2.255 434 L HA 0.586 4.956 4.340 0.050 0.000 0.289 434 L C 0.094 177.009 176.870 0.075 0.000 1.046 434 L CA -0.962 53.829 54.840 -0.081 0.000 0.816 434 L CB 0.997 42.992 42.059 -0.107 0.000 1.197 434 L HN 0.909 nan 8.230 nan 0.000 0.427 435 A N 4.467 127.317 122.820 0.051 0.000 2.409 435 A HA 0.583 4.933 4.320 0.050 0.000 0.267 435 A C -0.073 177.620 177.584 0.182 0.000 1.127 435 A CA -0.314 51.817 52.037 0.157 0.000 0.795 435 A CB 0.458 19.517 19.000 0.099 0.000 1.061 435 A HN 0.589 nan 8.150 nan 0.000 0.502 436 V N -0.910 119.136 119.914 0.220 0.000 3.130 436 V HA 0.943 5.093 4.120 0.050 0.000 0.310 436 V C -0.103 176.149 176.094 0.263 0.000 1.158 436 V CA -0.522 61.906 62.300 0.213 0.000 1.029 436 V CB 1.622 33.544 31.823 0.165 0.000 1.057 436 V HN 1.653 nan 8.190 nan 0.000 0.436 437 A N 2.183 125.149 122.820 0.245 0.000 2.267 437 A HA 0.835 5.185 4.320 0.050 0.000 0.315 437 A C -0.575 177.063 177.584 0.089 0.000 1.297 437 A CA -0.577 51.564 52.037 0.174 0.000 0.865 437 A CB 0.890 20.125 19.000 0.393 0.000 1.165 437 A HN 1.358 nan 8.150 nan 0.000 0.513 438 V N 3.328 123.254 119.914 0.019 0.000 2.483 438 V HA 0.705 4.855 4.120 0.050 0.000 0.295 438 V C 0.328 176.470 176.094 0.079 0.000 1.035 438 V CA -0.427 61.938 62.300 0.109 0.000 0.896 438 V CB 1.174 33.117 31.823 0.199 0.000 0.986 438 V HN 1.067 nan 8.190 nan 0.000 0.447 439 V N 0.938 120.934 119.914 0.136 0.000 3.158 439 V HA 0.733 4.883 4.120 0.050 0.000 0.311 439 V C -0.657 175.487 176.094 0.084 0.000 1.181 439 V CA -1.226 61.118 62.300 0.074 0.000 1.054 439 V CB 2.271 34.111 31.823 0.028 0.000 1.085 439 V HN 0.634 nan 8.190 nan 0.000 0.446 440 K N 1.295 121.661 120.400 -0.057 0.000 2.249 440 K HA 0.276 4.626 4.320 0.050 0.000 0.280 440 K C 0.822 177.338 176.600 -0.141 0.000 1.033 440 K CA -0.063 56.091 56.287 -0.223 0.000 0.946 440 K CB 1.511 33.858 32.500 -0.254 0.000 1.005 440 K HN 0.888 nan 8.250 nan 0.000 0.469 441 K N 2.277 122.574 120.400 -0.171 0.000 2.103 441 K HA -0.194 4.156 4.320 0.050 0.000 0.207 441 K C 1.569 178.117 176.600 -0.086 0.000 1.048 441 K CA 1.729 57.960 56.287 -0.093 0.000 0.930 441 K CB 0.003 32.448 32.500 -0.092 0.000 0.716 441 K HN 0.618 nan 8.250 nan 0.000 0.444 442 A N 1.185 123.933 122.820 -0.121 0.000 2.070 442 A HA -0.124 4.226 4.320 0.050 0.000 0.220 442 A C 1.194 178.737 177.584 -0.070 0.000 1.159 442 A CA 1.007 52.989 52.037 -0.092 0.000 0.656 442 A CB -0.424 18.510 19.000 -0.109 0.000 0.800 442 A HN 0.345 nan 8.150 nan 0.000 0.453 443 N N 1.751 120.408 118.700 -0.072 0.000 3.050 443 N HA 0.083 4.853 4.740 0.050 0.000 0.289 443 N C -0.729 174.764 175.510 -0.028 0.000 1.209 443 N CA 0.069 53.090 53.050 -0.049 0.000 1.154 443 N CB -0.425 38.031 38.487 -0.051 0.000 1.444 443 N HN 0.527 nan 8.380 nan 0.000 0.529 444 E N -0.548 119.638 120.200 -0.024 0.000 2.383 444 E HA 0.296 4.676 4.350 0.050 0.000 0.264 444 E C 1.075 177.674 176.600 -0.002 0.000 1.050 444 E CA 0.264 56.657 56.400 -0.012 0.000 0.896 444 E CB 0.509 30.201 29.700 -0.013 0.000 0.982 444 E HN 0.514 nan 8.360 nan 0.000 0.424 445 G N 1.691 110.496 108.800 0.008 0.000 2.212 445 G HA2 -0.299 3.691 3.960 0.050 0.000 0.266 445 G HA3 -0.299 3.691 3.960 0.050 0.000 0.266 445 G C 0.021 174.934 174.900 0.022 0.000 0.978 445 G CA 0.278 45.387 45.100 0.015 0.000 0.632 445 G HN 0.392 nan 8.290 nan 0.000 0.537 446 L N 2.761 123.997 121.223 0.022 0.000 2.361 446 L HA 0.670 5.040 4.340 0.050 0.000 0.278 446 L C 0.840 177.749 176.870 0.065 0.000 1.113 446 L CA 0.905 55.766 54.840 0.034 0.000 0.849 446 L CB 0.703 42.776 42.059 0.023 0.000 1.155 446 L HN 0.645 nan 8.230 nan 0.000 0.452 447 T N 1.067 115.673 114.554 0.087 0.000 2.804 447 T HA 0.174 4.554 4.350 0.050 0.000 0.290 447 T C 0.697 175.518 174.700 0.203 0.000 1.099 447 T CA -0.552 61.636 62.100 0.146 0.000 1.011 447 T CB 0.300 69.251 68.868 0.138 0.000 1.291 447 T HN 0.719 nan 8.240 nan 0.000 0.523 448 W N 1.330 122.689 121.300 0.099 0.000 2.325 448 W HA -0.174 4.511 4.660 0.041 0.000 0.299 448 W C 0.853 177.455 176.519 0.138 0.000 1.215 448 W CA 1.744 59.169 57.345 0.134 0.000 1.244 448 W CB -0.403 29.120 29.460 0.105 0.000 1.140 448 W HN 0.648 nan 8.180 nan 0.000 0.523 449 N N 0.210 119.013 118.700 0.172 0.000 2.461 449 N HA -0.091 4.679 4.740 0.050 0.000 0.188 449 N C 1.144 176.659 175.510 0.007 0.000 1.134 449 N CA 1.382 54.477 53.050 0.075 0.000 0.878 449 N CB -0.039 38.534 38.487 0.143 0.000 0.972 449 N HN 0.135 nan 8.380 nan 0.000 0.456 450 S N -0.850 114.851 115.700 0.002 0.000 2.754 450 S HA 0.289 4.789 4.470 0.050 0.000 0.247 450 S C 1.339 175.912 174.600 -0.046 0.000 1.031 450 S CA -0.455 57.731 58.200 -0.023 0.000 1.014 450 S CB -0.285 62.914 63.200 -0.000 0.000 0.918 450 S HN 0.066 nan 8.310 nan 0.000 0.519 451 L N 0.682 121.872 121.223 -0.055 0.000 2.217 451 L HA 0.149 4.519 4.340 0.050 0.000 0.211 451 L C 1.438 178.165 176.870 -0.239 0.000 1.107 451 L CA 0.623 55.475 54.840 0.020 0.000 0.783 451 L CB -0.272 41.873 42.059 0.144 0.000 0.919 451 L HN 0.329 nan 8.230 nan 0.000 0.442 452 K N 0.892 120.950 120.400 -0.570 0.000 2.524 452 K HA -0.152 4.198 4.320 0.050 0.000 0.279 452 K C 0.195 176.465 176.600 -0.551 0.000 0.993 452 K CA 0.593 56.218 56.287 -1.104 0.000 1.030 452 K CB 0.251 32.300 32.500 -0.752 0.000 0.891 452 K HN 0.118 nan 8.250 nan 0.000 0.488 453 D N 0.937 121.022 120.400 -0.526 0.000 3.028 453 D HA -0.169 4.501 4.640 0.050 0.000 0.207 453 D C -0.435 175.837 176.300 -0.047 0.000 1.100 453 D CA 1.156 55.032 54.000 -0.206 0.000 0.995 453 D CB -0.337 40.364 40.800 -0.165 0.000 1.108 453 D HN 0.494 nan 8.370 nan 0.000 0.421 454 K N 0.632 121.058 120.400 0.044 0.000 2.209 454 K HA 0.461 4.811 4.320 0.050 0.000 0.238 454 K C 0.795 177.524 176.600 0.216 0.000 1.028 454 K CA -0.319 56.044 56.287 0.127 0.000 0.935 454 K CB 0.938 33.519 32.500 0.135 0.000 1.162 454 K HN -0.019 nan 8.250 nan 0.000 0.485 455 K N 0.937 121.383 120.400 0.077 0.000 2.185 455 K HA 0.267 4.617 4.320 0.050 0.000 0.269 455 K C -0.284 176.223 176.600 -0.156 0.000 0.987 455 K CA -0.411 55.879 56.287 0.006 0.000 0.865 455 K CB 1.359 33.845 32.500 -0.024 0.000 1.090 455 K HN 0.670 nan 8.250 nan 0.000 0.450 456 S N 0.630 116.171 115.700 -0.265 0.000 2.566 456 S HA 0.568 5.068 4.470 0.050 0.000 0.298 456 S C -0.548 173.897 174.600 -0.258 0.000 1.083 456 S CA -0.882 57.014 58.200 -0.505 0.000 0.978 456 S CB 1.071 63.582 63.200 -1.148 0.000 1.073 456 S HN 0.602 nan 8.310 nan 0.000 0.491 457 c N 3.353 121.742 118.600 -0.352 0.000 2.340 457 c HA 0.657 5.257 4.570 0.050 0.000 0.323 457 c C -0.279 173.716 174.090 -0.159 0.000 1.260 457 c CA -0.619 55.612 56.329 -0.164 0.000 1.464 457 c CB -0.447 41.945 42.510 -0.196 0.000 2.156 457 c HN 0.904 nan 8.230 nan 0.000 0.476 458 H N 1.159 120.324 119.070 0.160 0.000 2.622 458 H HA 0.270 4.858 4.556 0.054 0.000 0.363 458 H C 0.968 176.376 175.328 0.132 0.000 1.151 458 H CA -0.034 56.164 56.048 0.249 0.000 1.184 458 H CB 2.075 32.051 29.762 0.357 0.000 1.643 458 H HN 0.722 nan 8.280 nan 0.000 0.531 459 T N 0.473 115.140 114.554 0.190 0.000 2.622 459 T HA 0.056 4.436 4.350 0.050 0.000 0.266 459 T C 0.856 175.500 174.700 -0.094 0.000 1.047 459 T CA 0.935 62.995 62.100 -0.067 0.000 1.159 459 T CB 0.105 68.840 68.868 -0.222 0.000 0.863 459 T HN 0.712 nan 8.240 nan 0.000 0.422 460 A N -0.406 122.438 122.820 0.040 0.000 2.583 460 A HA 0.580 4.930 4.320 0.050 0.000 0.292 460 A C -0.697 176.840 177.584 -0.078 0.000 1.045 460 A CA -0.793 51.283 52.037 0.064 0.000 0.672 460 A CB 0.910 20.045 19.000 0.225 0.000 1.283 460 A HN 0.357 nan 8.150 nan 0.000 0.419 461 V N 2.176 121.875 119.914 -0.358 0.000 2.788 461 V HA 0.235 4.385 4.120 0.050 0.000 0.307 461 V C 0.895 176.646 176.094 -0.572 0.000 1.069 461 V CA 1.926 63.643 62.300 -0.973 0.000 1.173 461 V CB 0.497 31.703 31.823 -1.029 0.000 0.925 461 V HN 1.073 nan 8.190 nan 0.000 0.492 462 D N 0.970 120.992 120.400 -0.630 0.000 2.876 462 D HA -0.144 4.526 4.640 0.050 0.000 0.196 462 D C 0.625 176.735 176.300 -0.317 0.000 1.014 462 D CA 1.226 55.049 54.000 -0.294 0.000 1.012 462 D CB -0.444 40.195 40.800 -0.268 0.000 1.080 462 D HN 0.711 nan 8.370 nan 0.000 0.438 463 R N 0.141 120.506 120.500 -0.225 0.000 2.528 463 R HA 0.472 4.842 4.340 0.050 0.000 0.271 463 R C 1.572 177.922 176.300 0.084 0.000 1.056 463 R CA 0.054 56.042 56.100 -0.188 0.000 1.117 463 R CB 0.637 30.847 30.300 -0.149 0.000 1.085 463 R HN -0.074 nan 8.270 nan 0.000 0.530 464 T N 1.122 115.763 114.554 0.145 0.000 2.588 464 T HA -0.193 4.187 4.350 0.050 0.000 0.261 464 T C 1.791 176.598 174.700 0.177 0.000 1.069 464 T CA 1.808 64.027 62.100 0.198 0.000 1.172 464 T CB -0.242 68.709 68.868 0.139 0.000 0.863 464 T HN 0.735 nan 8.240 nan 0.000 0.408 465 A N 1.030 124.019 122.820 0.281 0.000 1.968 465 A HA 0.236 4.586 4.320 0.050 0.000 0.217 465 A C 2.513 180.275 177.584 0.297 0.000 1.169 465 A CA 1.611 53.830 52.037 0.303 0.000 0.638 465 A CB -1.085 18.207 19.000 0.486 0.000 0.812 465 A HN 0.534 nan 8.150 nan 0.000 0.446 466 G N -2.995 105.980 108.800 0.292 0.000 2.572 466 G HA2 0.013 4.003 3.960 0.050 0.000 0.216 466 G HA3 0.013 4.003 3.960 0.050 0.000 0.216 466 G C 1.144 176.316 174.900 0.453 0.000 1.133 466 G CA 0.905 46.217 45.100 0.354 0.000 0.791 466 G HN 0.627 nan 8.290 nan 0.000 0.538 467 W N -0.643 120.692 121.300 0.059 0.000 5.276 467 W HA 0.063 4.755 4.660 0.053 0.000 0.176 467 W C 1.301 177.757 176.519 -0.105 0.000 1.298 467 W CA 0.129 57.450 57.345 -0.040 0.000 2.054 467 W CB -0.299 29.102 29.460 -0.098 0.000 0.717 467 W HN 0.035 nan 8.180 nan 0.000 1.057 468 N N 1.693 120.462 118.700 0.114 0.000 2.084 468 N HA -0.160 4.610 4.740 0.050 0.000 0.190 468 N C 1.548 177.021 175.510 -0.062 0.000 1.030 468 N CA 2.131 55.193 53.050 0.020 0.000 0.849 468 N CB -0.626 37.969 38.487 0.180 0.000 1.012 468 N HN 0.090 nan 8.380 nan 0.000 0.423 469 I N 1.665 122.230 120.570 -0.009 0.000 2.133 469 I HA -0.125 4.075 4.170 0.050 0.000 0.238 469 I C -0.655 175.396 176.117 -0.110 0.000 1.074 469 I CA 1.282 62.558 61.300 -0.039 0.000 1.342 469 I CB -2.351 35.632 38.000 -0.028 0.000 1.053 469 I HN 0.079 nan 8.210 nan 0.000 0.404 470 P HA -0.130 nan 4.420 nan 0.000 0.216 470 P C 1.875 178.971 177.300 -0.340 0.000 1.153 470 P CA 1.476 64.418 63.100 -0.262 0.000 0.844 470 P CB -0.097 31.068 31.700 -0.892 0.000 0.787 471 M N -0.511 118.743 119.600 -0.576 0.000 2.254 471 M HA 0.030 4.540 4.480 0.050 0.000 0.265 471 M C 2.412 178.444 176.300 -0.447 0.000 1.066 471 M CA 1.536 56.414 55.300 -0.702 0.000 1.123 471 M CB -2.332 29.420 32.600 -1.413 0.000 1.388 471 M HN -0.021 nan 8.290 nan 0.000 0.425 472 G N 0.374 108.976 108.800 -0.331 0.000 2.418 472 G HA2 -0.154 3.836 3.960 0.050 0.000 0.217 472 G HA3 -0.154 3.836 3.960 0.050 0.000 0.217 472 G C 1.716 176.551 174.900 -0.109 0.000 1.158 472 G CA 0.504 45.496 45.100 -0.180 0.000 0.771 472 G HN 0.402 nan 8.290 nan 0.000 0.545 473 L N -0.010 121.173 121.223 -0.067 0.000 2.046 473 L HA -0.004 4.366 4.340 0.050 0.000 0.208 473 L C 2.849 179.744 176.870 0.042 0.000 1.077 473 L CA 0.713 55.573 54.840 0.035 0.000 0.747 473 L CB -0.310 41.827 42.059 0.129 0.000 0.896 473 L HN 0.193 nan 8.230 nan 0.000 0.432 474 I N -1.165 119.349 120.570 -0.093 0.000 2.252 474 I HA -0.252 3.948 4.170 0.050 0.000 0.245 474 I C 2.459 178.405 176.117 -0.285 0.000 1.102 474 I CA 0.901 61.995 61.300 -0.343 0.000 1.385 474 I CB -0.239 37.290 38.000 -0.785 0.000 1.064 474 I HN -0.011 nan 8.210 nan 0.000 0.414 475 V N 1.346 121.142 119.914 -0.198 0.000 2.287 475 V HA -0.320 3.830 4.120 0.050 0.000 0.248 475 V C 2.201 178.262 176.094 -0.056 0.000 1.053 475 V CA 2.132 64.381 62.300 -0.086 0.000 1.027 475 V CB -0.840 30.977 31.823 -0.010 0.000 0.646 475 V HN 0.456 nan 8.190 nan 0.000 0.447 476 N N 0.051 118.725 118.700 -0.044 0.000 2.058 476 N HA -0.188 4.582 4.740 0.050 0.000 0.191 476 N C 1.924 177.431 175.510 -0.005 0.000 1.037 476 N CA 1.570 54.610 53.050 -0.017 0.000 0.848 476 N CB -0.427 38.055 38.487 -0.009 0.000 1.021 476 N HN 0.592 nan 8.380 nan 0.000 0.422 477 Q N -0.541 119.263 119.800 0.006 0.000 2.167 477 Q HA -0.053 4.317 4.340 0.050 0.000 0.202 477 Q C 1.647 177.653 176.000 0.010 0.000 0.970 477 Q CA 1.610 57.434 55.803 0.034 0.000 0.855 477 Q CB -0.149 28.653 28.738 0.107 0.000 0.911 477 Q HN 0.591 nan 8.270 nan 0.000 0.438 478 T N -3.762 110.773 114.554 -0.031 0.000 3.081 478 T HA 0.189 4.569 4.350 0.050 0.000 0.255 478 T C 1.422 176.119 174.700 -0.005 0.000 1.113 478 T CA 0.393 62.485 62.100 -0.013 0.000 1.082 478 T CB 0.219 69.067 68.868 -0.032 0.000 0.939 478 T HN 0.397 nan 8.240 nan 0.000 0.506 479 G N 0.836 109.630 108.800 -0.010 0.000 2.258 479 G HA2 -0.226 3.764 3.960 0.050 0.000 0.274 479 G HA3 -0.226 3.764 3.960 0.050 0.000 0.274 479 G C 0.059 174.954 174.900 -0.007 0.000 1.021 479 G CA 0.511 45.608 45.100 -0.005 0.000 0.798 479 G HN 1.088 nan 8.290 nan 0.000 0.507 480 S N -2.180 113.512 115.700 -0.013 0.000 2.536 480 S HA 0.497 4.997 4.470 0.050 0.000 0.287 480 S C 0.919 175.508 174.600 -0.019 0.000 1.101 480 S CA 0.056 58.246 58.200 -0.017 0.000 0.950 480 S CB 1.425 64.617 63.200 -0.012 0.000 1.056 480 S HN 0.579 nan 8.310 nan 0.000 0.481 481 c N 3.611 122.187 118.600 -0.040 0.000 2.626 481 c HA 0.428 5.028 4.570 0.050 0.000 0.266 481 c C 1.796 175.725 174.090 -0.269 0.000 1.317 481 c CA 0.365 56.651 56.329 -0.071 0.000 1.716 481 c CB -1.734 40.738 42.510 -0.065 0.000 1.819 481 c HN 0.852 nan 8.230 nan 0.000 0.578 482 A N 0.757 123.470 122.820 -0.180 0.000 2.916 482 A HA 0.312 4.662 4.320 0.050 0.000 0.254 482 A C 1.063 178.561 177.584 -0.145 0.000 1.544 482 A CA -0.357 51.553 52.037 -0.212 0.000 1.224 482 A CB -1.119 17.827 19.000 -0.089 0.000 1.012 482 A HN 0.730 nan 8.150 nan 0.000 0.636 483 F N -0.100 119.847 119.950 -0.006 0.000 2.494 483 F HA -0.117 4.440 4.527 0.051 0.000 0.298 483 F C 1.534 177.383 175.800 0.082 0.000 1.106 483 F CA 0.693 58.669 58.000 -0.040 0.000 1.452 483 F CB -0.238 38.667 39.000 -0.158 0.000 1.085 483 F HN 0.448 nan 8.300 nan 0.000 0.569 484 D N 0.845 121.317 120.400 0.120 0.000 2.349 484 D HA -0.117 4.553 4.640 0.050 0.000 0.224 484 D C 0.860 177.264 176.300 0.174 0.000 1.029 484 D CA 0.578 54.720 54.000 0.237 0.000 0.879 484 D CB -0.406 40.448 40.800 0.091 0.000 0.906 484 D HN 0.602 nan 8.370 nan 0.000 0.528 485 E N -1.278 118.998 120.200 0.126 0.000 2.630 485 E HA 0.114 4.494 4.350 0.050 0.000 0.218 485 E C 0.597 177.250 176.600 0.089 0.000 0.977 485 E CA -0.449 56.006 56.400 0.092 0.000 1.038 485 E CB 0.149 29.869 29.700 0.033 0.000 1.051 485 E HN 0.090 nan 8.360 nan 0.000 0.487 486 F N 0.899 120.816 119.950 -0.055 0.000 2.074 486 F HA 0.055 4.609 4.527 0.044 0.000 0.293 486 F C 0.463 176.098 175.800 -0.276 0.000 1.116 486 F CA 0.903 58.761 58.000 -0.236 0.000 1.212 486 F CB 0.251 38.998 39.000 -0.422 0.000 0.998 486 F HN -0.194 nan 8.300 nan 0.000 0.471 487 F N 0.762 120.805 119.950 0.156 0.000 2.389 487 F HA 0.190 4.743 4.527 0.044 0.000 0.337 487 F C 1.839 177.658 175.800 0.032 0.000 1.112 487 F CA -0.039 57.996 58.000 0.059 0.000 1.192 487 F CB 0.764 39.905 39.000 0.235 0.000 1.185 487 F HN -0.017 nan 8.300 nan 0.000 0.552 488 S N 1.165 116.970 115.700 0.174 0.000 2.368 488 S HA -0.093 4.407 4.470 0.050 0.000 0.225 488 S C 0.274 174.954 174.600 0.133 0.000 1.030 488 S CA 0.850 59.110 58.200 0.099 0.000 0.999 488 S CB -0.284 62.947 63.200 0.052 0.000 0.844 488 S HN 0.745 nan 8.310 nan 0.000 0.459 489 Q N -0.708 119.191 119.800 0.165 0.000 2.462 489 Q HA 0.725 5.095 4.340 0.050 0.000 0.285 489 Q C -1.629 174.470 176.000 0.166 0.000 1.035 489 Q CA -0.649 55.241 55.803 0.146 0.000 0.799 489 Q CB 2.552 31.343 28.738 0.089 0.000 1.452 489 Q HN 0.300 nan 8.270 nan 0.000 0.404 490 S N -0.111 115.692 115.700 0.171 0.000 2.638 490 S HA 0.534 5.034 4.470 0.050 0.000 0.274 490 S C -1.606 173.094 174.600 0.167 0.000 1.157 490 S CA -0.645 57.664 58.200 0.182 0.000 0.826 490 S CB 1.780 65.169 63.200 0.314 0.000 1.139 490 S HN 0.706 nan 8.310 nan 0.000 0.474 491 c N 2.346 121.057 118.600 0.185 0.000 2.271 491 c HA 0.831 5.431 4.570 0.050 0.000 0.323 491 c C -0.009 174.248 174.090 0.278 0.000 1.245 491 c CA -0.201 56.248 56.329 0.200 0.000 1.548 491 c CB -1.207 41.412 42.510 0.181 0.000 2.214 491 c HN 0.883 nan 8.230 nan 0.000 0.477 492 A N 8.101 131.043 122.820 0.204 0.000 2.893 492 A HA 0.626 4.976 4.320 0.050 0.000 0.333 492 A C -2.800 174.811 177.584 0.045 0.000 1.152 492 A CA -1.087 51.027 52.037 0.129 0.000 0.782 492 A CB 0.240 19.239 19.000 -0.001 0.000 1.108 492 A HN 0.695 nan 8.150 nan 0.000 0.469 493 P HA 0.253 nan 4.420 nan 0.000 0.262 493 P C 1.233 178.556 177.300 0.038 0.000 1.182 493 P CA 2.213 65.390 63.100 0.129 0.000 0.761 493 P CB 0.807 32.691 31.700 0.308 0.000 0.795 494 G N 1.368 110.174 108.800 0.009 0.000 2.238 494 G HA2 -0.120 3.870 3.960 0.050 0.000 0.217 494 G HA3 -0.120 3.870 3.960 0.050 0.000 0.217 494 G C 0.469 175.326 174.900 -0.072 0.000 0.996 494 G CA 0.044 45.122 45.100 -0.036 0.000 0.632 494 G HN 0.828 nan 8.290 nan 0.000 0.503 495 A N 0.159 122.931 122.820 -0.080 0.000 2.267 495 A HA 0.555 4.905 4.320 0.050 0.000 0.271 495 A C 0.394 177.980 177.584 0.004 0.000 1.131 495 A CA 0.642 52.649 52.037 -0.050 0.000 0.818 495 A CB 0.110 19.093 19.000 -0.027 0.000 1.118 495 A HN 0.553 nan 8.150 nan 0.000 0.501 496 D N -0.294 120.122 120.400 0.027 0.000 2.434 496 D HA 0.176 4.846 4.640 0.050 0.000 0.252 496 D C -1.688 174.635 176.300 0.038 0.000 1.185 496 D CA -1.521 52.499 54.000 0.032 0.000 0.886 496 D CB 0.841 41.665 40.800 0.040 0.000 1.148 496 D HN 0.040 nan 8.370 nan 0.000 0.483 497 P HA -0.132 nan 4.420 nan 0.000 0.222 497 P C 0.736 178.061 177.300 0.041 0.000 1.147 497 P CA 1.355 64.477 63.100 0.036 0.000 0.790 497 P CB -0.017 31.698 31.700 0.026 0.000 0.780 498 K N -0.825 119.598 120.400 0.038 0.000 2.404 498 K HA 0.132 4.482 4.320 0.050 0.000 0.194 498 K C 0.689 177.317 176.600 0.046 0.000 1.023 498 K CA -0.082 56.227 56.287 0.038 0.000 1.094 498 K CB -0.079 32.438 32.500 0.030 0.000 0.841 498 K HN 0.077 nan 8.250 nan 0.000 0.523 499 S N 0.393 116.127 115.700 0.056 0.000 2.669 499 S HA 0.261 4.761 4.470 0.050 0.000 0.270 499 S C 0.854 175.506 174.600 0.085 0.000 1.225 499 S CA -0.873 57.368 58.200 0.069 0.000 0.991 499 S CB 1.651 64.898 63.200 0.078 0.000 0.987 499 S HN 0.273 nan 8.310 nan 0.000 0.552 500 R N -0.149 120.409 120.500 0.098 0.000 2.152 500 R HA 0.059 4.429 4.340 0.050 0.000 0.232 500 R C 1.843 178.233 176.300 0.150 0.000 1.117 500 R CA 1.259 57.428 56.100 0.116 0.000 0.981 500 R CB -0.782 29.591 30.300 0.122 0.000 0.870 500 R HN 0.617 nan 8.270 nan 0.000 0.451 501 L N -0.760 120.563 121.223 0.167 0.000 2.362 501 L HA -0.159 4.211 4.340 0.050 0.000 0.219 501 L C 1.394 178.356 176.870 0.153 0.000 1.134 501 L CA 0.531 55.489 54.840 0.196 0.000 0.807 501 L CB 0.054 42.240 42.059 0.213 0.000 0.927 501 L HN 0.317 nan 8.230 nan 0.000 0.447 502 c N -1.415 117.257 118.600 0.121 0.000 3.183 502 c HA 0.322 4.922 4.570 0.050 0.000 0.285 502 c C 2.590 176.742 174.090 0.104 0.000 1.313 502 c CA -0.130 56.263 56.329 0.107 0.000 1.711 502 c CB -0.292 42.266 42.510 0.079 0.000 2.135 502 c HN 0.523 nan 8.230 nan 0.000 0.651 503 A N 0.888 123.769 122.820 0.103 0.000 2.019 503 A HA -0.047 4.303 4.320 0.050 0.000 0.219 503 A C 1.802 179.440 177.584 0.090 0.000 1.164 503 A CA 1.423 53.512 52.037 0.086 0.000 0.644 503 A CB -0.348 18.700 19.000 0.079 0.000 0.805 503 A HN 0.638 nan 8.150 nan 0.000 0.449 504 L N -0.772 120.512 121.223 0.101 0.000 2.567 504 L HA 0.072 4.442 4.340 0.050 0.000 0.225 504 L C 0.417 177.404 176.870 0.196 0.000 1.119 504 L CA -0.657 54.243 54.840 0.099 0.000 0.871 504 L CB -0.389 41.687 42.059 0.029 0.000 1.036 504 L HN 0.250 nan 8.230 nan 0.000 0.459 505 c N 0.580 119.300 118.600 0.200 0.000 2.689 505 c HA 0.338 4.938 4.570 0.050 0.000 0.409 505 c C 1.671 175.861 174.090 0.167 0.000 1.293 505 c CA 0.120 56.600 56.329 0.251 0.000 2.136 505 c CB 0.905 43.514 42.510 0.165 0.000 2.719 505 c HN 0.554 nan 8.230 nan 0.000 0.644 506 A N 1.367 124.224 122.820 0.061 0.000 2.390 506 A HA 0.579 4.929 4.320 0.050 0.000 0.225 506 A C 1.128 178.666 177.584 -0.078 0.000 1.232 506 A CA 1.014 53.025 52.037 -0.043 0.000 0.964 506 A CB -0.694 18.194 19.000 -0.188 0.000 1.064 506 A HN 2.056 nan 8.150 nan 0.000 0.525 507 G N 1.022 109.777 108.800 -0.074 0.000 2.569 507 G HA2 -0.182 3.808 3.960 0.050 0.000 0.259 507 G HA3 -0.182 3.808 3.960 0.050 0.000 0.259 507 G C -0.133 174.712 174.900 -0.091 0.000 1.263 507 G CA 0.371 45.435 45.100 -0.060 0.000 0.928 507 G HN 1.023 nan 8.290 nan 0.000 0.572 508 D N -0.555 119.808 120.400 -0.062 0.000 2.496 508 D HA 0.412 5.082 4.640 0.050 0.000 0.283 508 D C 1.204 177.474 176.300 -0.050 0.000 1.214 508 D CA 0.334 54.299 54.000 -0.057 0.000 1.089 508 D CB -0.133 40.644 40.800 -0.038 0.000 1.141 508 D HN 0.290 nan 8.370 nan 0.000 0.580 509 D N -0.774 119.606 120.400 -0.033 0.000 2.133 509 D HA -0.181 4.489 4.640 0.050 0.000 0.195 509 D C 1.589 177.879 176.300 -0.016 0.000 0.997 509 D CA 1.360 55.347 54.000 -0.021 0.000 0.840 509 D CB -0.137 40.658 40.800 -0.009 0.000 0.947 509 D HN 0.506 nan 8.370 nan 0.000 0.452 510 Q N -0.610 119.180 119.800 -0.016 0.000 2.403 510 Q HA 0.219 4.589 4.340 0.050 0.000 0.203 510 Q C 1.070 177.062 176.000 -0.013 0.000 0.932 510 Q CA 0.411 56.207 55.803 -0.011 0.000 0.945 510 Q CB 0.793 29.525 28.738 -0.010 0.000 1.045 510 Q HN 0.337 nan 8.270 nan 0.000 0.511 511 G N 1.132 109.920 108.800 -0.021 0.000 2.168 511 G HA2 -0.279 3.711 3.960 0.050 0.000 0.263 511 G HA3 -0.279 3.711 3.960 0.050 0.000 0.263 511 G C 0.176 175.067 174.900 -0.014 0.000 0.977 511 G CA 0.178 45.267 45.100 -0.018 0.000 0.659 511 G HN 0.257 nan 8.290 nan 0.000 0.533 512 L N -0.547 120.666 121.223 -0.017 0.000 2.439 512 L HA 0.503 4.873 4.340 0.050 0.000 0.259 512 L C 0.952 177.810 176.870 -0.020 0.000 1.129 512 L CA -0.162 54.669 54.840 -0.015 0.000 0.803 512 L CB 0.586 42.636 42.059 -0.015 0.000 1.161 512 L HN 0.079 nan 8.230 nan 0.000 0.462 513 D N 0.085 120.474 120.400 -0.018 0.000 2.945 513 D HA -0.171 4.499 4.640 0.050 0.000 0.225 513 D C 0.203 176.493 176.300 -0.016 0.000 1.158 513 D CA 0.941 54.927 54.000 -0.023 0.000 0.805 513 D CB -0.766 40.013 40.800 -0.036 0.000 1.098 513 D HN 0.464 nan 8.370 nan 0.000 0.426 514 K N -0.165 120.232 120.400 -0.005 0.000 2.430 514 K HA 0.158 4.508 4.320 0.050 0.000 0.280 514 K C 0.933 177.547 176.600 0.024 0.000 1.063 514 K CA 0.739 57.032 56.287 0.010 0.000 1.071 514 K CB 0.147 32.658 32.500 0.018 0.000 0.899 514 K HN 0.461 nan 8.250 nan 0.000 0.473 515 c N 2.565 121.191 118.600 0.042 0.000 4.617 515 c HA -0.175 4.425 4.570 0.050 0.000 0.260 515 c C 0.431 174.544 174.090 0.038 0.000 1.288 515 c CA 0.237 56.603 56.329 0.061 0.000 1.668 515 c CB -2.583 39.962 42.510 0.059 0.000 1.518 515 c HN 0.684 nan 8.230 nan 0.000 0.708 516 V N -0.436 119.480 119.914 0.004 0.000 2.843 516 V HA 0.466 4.616 4.120 0.050 0.000 0.305 516 V C -1.151 174.911 176.094 -0.054 0.000 1.065 516 V CA -0.300 61.979 62.300 -0.035 0.000 1.116 516 V CB 0.568 32.349 31.823 -0.069 0.000 0.968 516 V HN 0.452 nan 8.190 nan 0.000 0.487 517 P HA 0.290 nan 4.420 nan 0.000 0.209 517 P C -1.091 175.836 177.300 -0.622 0.000 1.843 517 P CA 0.035 63.069 63.100 -0.109 0.000 0.985 517 P CB -0.448 31.303 31.700 0.086 0.000 1.904 518 N N -1.511 116.669 118.700 -0.867 0.000 2.934 518 N HA 0.102 4.872 4.740 0.050 0.000 0.253 518 N C 0.658 175.721 175.510 -0.746 0.000 1.466 518 N CA -0.754 51.710 53.050 -0.977 0.000 0.858 518 N CB 0.069 38.311 38.487 -0.409 0.000 1.459 518 N HN -0.195 nan 8.380 nan 0.000 0.532 519 S N -1.012 114.469 115.700 -0.366 0.000 2.528 519 S HA -0.123 4.377 4.470 0.050 0.000 0.244 519 S C 1.088 175.680 174.600 -0.014 0.000 0.982 519 S CA 0.492 58.684 58.200 -0.012 0.000 0.953 519 S CB -0.388 62.868 63.200 0.092 0.000 0.754 519 S HN 0.490 nan 8.310 nan 0.000 0.529 520 K N 1.385 121.741 120.400 -0.074 0.000 2.097 520 K HA 0.088 4.438 4.320 0.050 0.000 0.205 520 K C 0.903 177.475 176.600 -0.046 0.000 1.050 520 K CA 0.849 57.107 56.287 -0.049 0.000 0.938 520 K CB -0.652 31.814 32.500 -0.058 0.000 0.718 520 K HN 0.680 nan 8.250 nan 0.000 0.442 521 E N 2.182 122.358 120.200 -0.041 0.000 2.351 521 E HA -0.041 4.339 4.350 0.050 0.000 0.266 521 E C 0.905 177.486 176.600 -0.032 0.000 1.031 521 E CA 0.244 56.632 56.400 -0.020 0.000 0.911 521 E CB 0.958 30.687 29.700 0.047 0.000 0.986 521 E HN 0.025 nan 8.360 nan 0.000 0.446 522 K N 3.601 123.884 120.400 -0.194 0.000 2.089 522 K HA -0.220 4.130 4.320 0.050 0.000 0.210 522 K C 0.225 176.632 176.600 -0.322 0.000 1.048 522 K CA 1.528 57.590 56.287 -0.374 0.000 0.926 522 K CB -0.108 31.949 32.500 -0.738 0.000 0.714 522 K HN 0.628 nan 8.250 nan 0.000 0.448 523 Y N -0.843 119.463 120.300 0.009 0.000 2.625 523 Y HA 0.133 4.715 4.550 0.053 0.000 0.285 523 Y C -0.285 175.652 175.900 0.062 0.000 1.168 523 Y CA -1.128 56.965 58.100 -0.011 0.000 1.250 523 Y CB -0.687 37.760 38.460 -0.021 0.000 1.130 523 Y HN 0.039 nan 8.280 nan 0.000 0.526 524 Y N 1.333 121.690 120.300 0.095 0.000 2.411 524 Y HA 0.453 5.035 4.550 0.054 0.000 0.333 524 Y C 0.990 176.945 175.900 0.091 0.000 1.186 524 Y CA 0.782 58.934 58.100 0.087 0.000 1.381 524 Y CB 0.210 38.701 38.460 0.053 0.000 1.273 524 Y HN 0.428 nan 8.280 nan 0.000 0.546 525 G N 3.906 112.163 108.800 -0.905 0.000 2.760 525 G HA2 -0.337 3.653 3.960 0.050 0.000 0.246 525 G HA3 -0.337 3.653 3.960 0.050 0.000 0.246 525 G C -0.136 174.614 174.900 -0.250 0.000 1.359 525 G CA 0.020 44.651 45.100 -0.781 0.000 0.861 525 G HN 0.730 nan 8.290 nan 0.000 0.541 526 Y N 0.324 120.590 120.300 -0.057 0.000 2.081 526 Y HA -0.132 4.448 4.550 0.049 0.000 0.280 526 Y C 3.475 179.429 175.900 0.090 0.000 1.163 526 Y CA 2.735 60.848 58.100 0.022 0.000 1.135 526 Y CB -1.097 37.360 38.460 -0.006 0.000 0.970 526 Y HN 0.600 nan 8.280 nan 0.000 0.498 527 T N -0.780 113.946 114.554 0.287 0.000 2.777 527 T HA -0.106 4.274 4.350 0.050 0.000 0.266 527 T C 2.269 177.077 174.700 0.180 0.000 1.040 527 T CA 1.308 63.601 62.100 0.322 0.000 1.141 527 T CB -0.954 68.125 68.868 0.352 0.000 0.868 527 T HN 0.563 nan 8.240 nan 0.000 0.444 528 G N 1.190 110.054 108.800 0.107 0.000 2.418 528 G HA2 -0.037 3.953 3.960 0.050 0.000 0.217 528 G HA3 -0.037 3.953 3.960 0.050 0.000 0.217 528 G C 1.829 176.783 174.900 0.089 0.000 1.158 528 G CA 0.854 45.998 45.100 0.073 0.000 0.771 528 G HN 0.571 nan 8.290 nan 0.000 0.545 529 A N 0.209 123.082 122.820 0.089 0.000 1.930 529 A HA 0.106 4.456 4.320 0.050 0.000 0.217 529 A C 2.162 179.773 177.584 0.045 0.000 1.175 529 A CA 1.464 53.534 52.037 0.056 0.000 0.627 529 A CB -0.525 18.528 19.000 0.089 0.000 0.815 529 A HN 0.350 nan 8.150 nan 0.000 0.443 530 F N 0.651 120.591 119.950 -0.016 0.000 2.171 530 F HA -0.120 4.431 4.527 0.041 0.000 0.300 530 F C 2.315 178.081 175.800 -0.058 0.000 1.090 530 F CA 1.761 59.760 58.000 -0.002 0.000 1.293 530 F CB -0.268 38.785 39.000 0.088 0.000 1.013 530 F HN 0.229 nan 8.300 nan 0.000 0.486 531 R N -0.498 119.792 120.500 -0.349 0.000 2.096 531 R HA -0.212 4.158 4.340 0.050 0.000 0.235 531 R C 2.614 178.659 176.300 -0.425 0.000 1.127 531 R CA 1.610 57.262 56.100 -0.746 0.000 0.968 531 R CB -1.179 28.358 30.300 -1.272 0.000 0.861 531 R HN 0.529 nan 8.270 nan 0.000 0.440 532 c N 0.569 118.896 118.600 -0.454 0.000 2.413 532 c HA -0.098 4.502 4.570 0.050 0.000 0.277 532 c C 2.519 176.348 174.090 -0.435 0.000 1.265 532 c CA 0.896 56.769 56.329 -0.760 0.000 1.752 532 c CB -1.069 40.966 42.510 -0.792 0.000 1.998 532 c HN 0.656 nan 8.230 nan 0.000 0.489 533 L N 1.986 123.017 121.223 -0.319 0.000 2.044 533 L HA 0.192 4.562 4.340 0.050 0.000 0.205 533 L C 2.692 179.454 176.870 -0.179 0.000 1.075 533 L CA 2.438 57.144 54.840 -0.224 0.000 0.747 533 L CB -1.044 40.921 42.059 -0.156 0.000 0.903 533 L HN 0.329 nan 8.230 nan 0.000 0.435 534 A N -0.614 122.060 122.820 -0.242 0.000 1.940 534 A HA -0.229 4.121 4.320 0.050 0.000 0.219 534 A C 2.065 179.636 177.584 -0.021 0.000 1.176 534 A CA 1.953 53.955 52.037 -0.058 0.000 0.631 534 A CB -0.666 18.355 19.000 0.034 0.000 0.814 534 A HN 0.649 nan 8.150 nan 0.000 0.446 535 E N -0.553 119.608 120.200 -0.065 0.000 2.502 535 E HA 0.017 4.397 4.350 0.050 0.000 0.194 535 E C -0.489 176.070 176.600 -0.069 0.000 1.062 535 E CA 0.233 56.614 56.400 -0.031 0.000 0.867 535 E CB 0.038 29.735 29.700 -0.005 0.000 0.888 535 E HN 0.457 nan 8.360 nan 0.000 0.510 536 D N -0.605 119.731 120.400 -0.106 0.000 3.012 536 D HA -0.173 4.497 4.640 0.050 0.000 0.222 536 D C 0.982 177.215 176.300 -0.113 0.000 1.167 536 D CA 0.469 54.406 54.000 -0.105 0.000 0.854 536 D CB -1.449 39.304 40.800 -0.077 0.000 1.107 536 D HN 0.142 nan 8.370 nan 0.000 0.421 537 V N -0.605 119.208 119.914 -0.167 0.000 2.358 537 V HA -0.005 4.145 4.120 0.050 0.000 0.246 537 V C 1.797 177.788 176.094 -0.171 0.000 1.047 537 V CA 2.047 64.239 62.300 -0.180 0.000 1.035 537 V CB -0.035 31.596 31.823 -0.319 0.000 0.658 537 V HN 0.396 nan 8.190 nan 0.000 0.452 538 G N -1.477 107.196 108.800 -0.212 0.000 2.489 538 G HA2 0.380 4.370 3.960 0.050 0.000 0.327 538 G HA3 0.380 4.370 3.960 0.050 0.000 0.327 538 G C -0.204 174.605 174.900 -0.152 0.000 1.189 538 G CA -0.209 44.783 45.100 -0.178 0.000 0.962 538 G HN 0.119 nan 8.290 nan 0.000 0.486 539 D N -1.209 119.111 120.400 -0.133 0.000 2.271 539 D HA 0.029 4.699 4.640 0.050 0.000 0.206 539 D C 0.518 176.737 176.300 -0.135 0.000 0.967 539 D CA 0.847 54.784 54.000 -0.105 0.000 0.867 539 D CB 1.175 41.941 40.800 -0.058 0.000 0.960 539 D HN 0.119 nan 8.370 nan 0.000 0.509 540 V N -0.096 119.677 119.914 -0.234 0.000 2.888 540 V HA 0.670 4.820 4.120 0.050 0.000 0.309 540 V C -1.749 174.040 176.094 -0.508 0.000 1.114 540 V CA -0.771 61.317 62.300 -0.353 0.000 0.940 540 V CB 2.056 33.620 31.823 -0.430 0.000 1.021 540 V HN 0.041 nan 8.190 nan 0.000 0.426 541 A N 5.440 127.987 122.820 -0.455 0.000 2.355 541 A HA 0.886 5.236 4.320 0.050 0.000 0.317 541 A C -1.365 175.955 177.584 -0.440 0.000 1.094 541 A CA -0.384 51.438 52.037 -0.357 0.000 0.764 541 A CB 1.030 20.003 19.000 -0.045 0.000 1.230 541 A HN 0.737 nan 8.150 nan 0.000 0.448 542 F N 2.779 122.707 119.950 -0.037 0.000 2.313 542 F HA 0.500 5.055 4.527 0.046 0.000 0.369 542 F C 0.716 176.602 175.800 0.143 0.000 1.109 542 F CA -0.184 57.849 58.000 0.054 0.000 1.132 542 F CB 1.336 40.343 39.000 0.012 0.000 1.291 542 F HN 0.563 nan 8.300 nan 0.000 0.496 543 V N 0.050 120.158 119.914 0.325 0.000 3.554 543 V HA 0.666 4.816 4.120 0.050 0.000 0.309 543 V C -0.968 175.307 176.094 0.302 0.000 1.435 543 V CA -1.194 61.322 62.300 0.360 0.000 0.978 543 V CB 1.838 33.829 31.823 0.280 0.000 1.144 543 V HN 0.464 nan 8.190 nan 0.000 0.479 544 K N -0.266 120.219 120.400 0.141 0.000 2.350 544 K HA 0.501 4.851 4.320 0.050 0.000 0.241 544 K C 0.526 177.103 176.600 -0.038 0.000 0.994 544 K CA -0.008 56.308 56.287 0.048 0.000 0.839 544 K CB 2.018 34.467 32.500 -0.085 0.000 1.244 544 K HN 0.646 nan 8.250 nan 0.000 0.443 545 N N 1.145 119.852 118.700 0.012 0.000 2.061 545 N HA -0.256 4.514 4.740 0.050 0.000 0.193 545 N C 0.742 176.267 175.510 0.025 0.000 1.030 545 N CA 2.386 55.463 53.050 0.045 0.000 0.856 545 N CB -0.082 38.428 38.487 0.038 0.000 1.023 545 N HN 0.637 nan 8.380 nan 0.000 0.424 546 D N -0.974 119.360 120.400 -0.110 0.000 2.149 546 D HA -0.133 4.537 4.640 0.050 0.000 0.198 546 D C 1.540 177.751 176.300 -0.148 0.000 0.990 546 D CA 1.617 55.533 54.000 -0.139 0.000 0.839 546 D CB -0.443 40.209 40.800 -0.247 0.000 0.948 546 D HN 0.425 nan 8.370 nan 0.000 0.460 547 T N 1.232 115.627 114.554 -0.265 0.000 2.720 547 T HA -0.113 4.267 4.350 0.050 0.000 0.268 547 T C 2.368 176.732 174.700 -0.560 0.000 1.037 547 T CA 0.708 62.610 62.100 -0.330 0.000 1.144 547 T CB -0.339 68.361 68.868 -0.281 0.000 0.864 547 T HN 0.005 nan 8.240 nan 0.000 0.444 548 V N -0.272 119.279 119.914 -0.605 0.000 2.295 548 V HA -0.163 3.987 4.120 0.050 0.000 0.246 548 V C 2.137 177.890 176.094 -0.569 0.000 1.049 548 V CA 1.439 63.187 62.300 -0.921 0.000 1.024 548 V CB -0.774 30.705 31.823 -0.574 0.000 0.648 548 V HN 0.573 nan 8.190 nan 0.000 0.447 549 W N 0.416 121.512 121.300 -0.340 0.000 2.388 549 W HA -0.056 4.622 4.660 0.030 0.000 0.294 549 W C 2.453 178.858 176.519 -0.191 0.000 1.212 549 W CA 1.108 58.325 57.345 -0.212 0.000 1.271 549 W CB -0.295 29.071 29.460 -0.158 0.000 1.126 549 W HN 0.252 nan 8.180 nan 0.000 0.535 550 E N -0.504 119.691 120.200 -0.009 0.000 2.427 550 E HA -0.060 4.320 4.350 0.050 0.000 0.196 550 E C 0.874 177.431 176.600 -0.072 0.000 1.028 550 E CA 0.507 56.886 56.400 -0.036 0.000 0.864 550 E CB -0.157 29.510 29.700 -0.054 0.000 0.813 550 E HN 0.300 nan 8.360 nan 0.000 0.514 551 N N 0.728 119.349 118.700 -0.131 0.000 2.291 551 N HA 0.038 4.808 4.740 0.050 0.000 0.244 551 N C -0.515 174.947 175.510 -0.081 0.000 1.216 551 N CA 0.244 53.233 53.050 -0.101 0.000 0.879 551 N CB 1.374 39.903 38.487 0.071 0.000 1.167 551 N HN 0.056 nan 8.380 nan 0.000 0.515 552 T N -2.667 111.822 114.554 -0.108 0.000 2.887 552 T HA 0.360 4.740 4.350 0.050 0.000 0.292 552 T C 0.116 174.771 174.700 -0.075 0.000 1.087 552 T CA -0.543 61.509 62.100 -0.079 0.000 1.009 552 T CB 1.650 70.434 68.868 -0.141 0.000 1.203 552 T HN -0.052 nan 8.240 nan 0.000 0.518 553 N N 0.169 118.840 118.700 -0.050 0.000 2.721 553 N HA -0.149 4.621 4.740 0.050 0.000 0.249 553 N C 1.122 176.613 175.510 -0.030 0.000 1.072 553 N CA 2.012 55.039 53.050 -0.038 0.000 0.710 553 N CB -1.533 36.926 38.487 -0.047 0.000 0.993 553 N HN 1.699 nan 8.380 nan 0.000 0.547 554 G N -1.394 107.379 108.800 -0.043 0.000 2.205 554 G HA2 -0.377 3.613 3.960 0.050 0.000 0.261 554 G HA3 -0.377 3.613 3.960 0.050 0.000 0.261 554 G C 0.815 175.687 174.900 -0.047 0.000 0.980 554 G CA 0.494 45.568 45.100 -0.044 0.000 0.632 554 G HN 0.428 nan 8.290 nan 0.000 0.533 555 E N 0.216 120.389 120.200 -0.044 0.000 2.204 555 E HA 0.025 4.405 4.350 0.050 0.000 0.195 555 E C 1.377 177.942 176.600 -0.058 0.000 0.990 555 E CA 1.251 57.630 56.400 -0.035 0.000 0.821 555 E CB 0.034 29.725 29.700 -0.016 0.000 0.750 555 E HN 0.594 nan 8.360 nan 0.000 0.477 556 S N -0.136 115.503 115.700 -0.101 0.000 2.473 556 S HA 0.236 4.736 4.470 0.050 0.000 0.307 556 S C 0.689 175.195 174.600 -0.156 0.000 1.094 556 S CA -0.415 57.703 58.200 -0.138 0.000 1.070 556 S CB 1.438 64.502 63.200 -0.226 0.000 1.019 556 S HN 0.081 nan 8.310 nan 0.000 0.480 557 T N 1.771 116.254 114.554 -0.118 0.000 3.086 557 T HA 0.438 4.818 4.350 0.050 0.000 0.250 557 T C 0.780 175.407 174.700 -0.122 0.000 1.074 557 T CA 0.168 62.208 62.100 -0.099 0.000 0.988 557 T CB -0.208 68.629 68.868 -0.052 0.000 0.988 557 T HN 0.838 nan 8.240 nan 0.000 0.530 558 A N 1.809 124.510 122.820 -0.198 0.000 2.531 558 A HA 0.230 4.580 4.320 0.050 0.000 0.236 558 A C 1.386 178.829 177.584 -0.236 0.000 1.062 558 A CA 0.084 51.993 52.037 -0.214 0.000 0.760 558 A CB -0.201 18.588 19.000 -0.351 0.000 0.995 558 A HN 0.385 nan 8.150 nan 0.000 0.501 559 D N 1.287 121.657 120.400 -0.050 0.000 2.158 559 D HA -0.201 4.469 4.640 0.050 0.000 0.197 559 D C 1.756 178.079 176.300 0.039 0.000 0.995 559 D CA 2.359 56.369 54.000 0.017 0.000 0.846 559 D CB -0.066 40.791 40.800 0.096 0.000 0.941 559 D HN 0.806 nan 8.370 nan 0.000 0.456 560 W N -0.451 120.881 121.300 0.053 0.000 2.658 560 W HA 0.321 5.008 4.660 0.045 0.000 0.263 560 W C 1.365 177.922 176.519 0.063 0.000 1.274 560 W CA 0.697 58.076 57.345 0.057 0.000 1.343 560 W CB -0.524 28.978 29.460 0.071 0.000 1.106 560 W HN 0.066 nan 8.180 nan 0.000 0.615 561 A N 2.016 124.334 122.820 -0.836 0.000 2.140 561 A HA -0.005 4.345 4.320 0.050 0.000 0.209 561 A C 2.147 179.521 177.584 -0.351 0.000 1.181 561 A CA 0.781 52.317 52.037 -0.835 0.000 0.824 561 A CB -0.461 17.673 19.000 -1.442 0.000 0.879 561 A HN 0.285 nan 8.150 nan 0.000 0.480 562 K N -0.341 119.896 120.400 -0.272 0.000 2.152 562 K HA -0.150 4.200 4.320 0.050 0.000 0.206 562 K C 1.024 177.575 176.600 -0.081 0.000 1.048 562 K CA 1.902 58.098 56.287 -0.152 0.000 0.933 562 K CB -0.274 32.163 32.500 -0.106 0.000 0.721 562 K HN 0.251 nan 8.250 nan 0.000 0.447 563 N N 0.395 119.065 118.700 -0.051 0.000 2.203 563 N HA 0.179 4.949 4.740 0.050 0.000 0.207 563 N C -0.665 174.857 175.510 0.020 0.000 1.130 563 N CA -0.238 52.806 53.050 -0.011 0.000 0.861 563 N CB 0.267 38.756 38.487 0.002 0.000 1.005 563 N HN 0.125 nan 8.380 nan 0.000 0.507 564 L N 0.772 122.015 121.223 0.034 0.000 2.371 564 L HA 0.301 4.671 4.340 0.050 0.000 0.272 564 L C 0.311 177.256 176.870 0.126 0.000 1.124 564 L CA -0.585 54.336 54.840 0.135 0.000 0.816 564 L CB 0.788 42.980 42.059 0.221 0.000 1.129 564 L HN -0.031 nan 8.230 nan 0.000 0.448 565 K N 2.106 122.611 120.400 0.174 0.000 2.270 565 K HA 0.321 4.671 4.320 0.050 0.000 0.255 565 K C 0.570 177.290 176.600 0.200 0.000 0.936 565 K CA -0.453 55.899 56.287 0.108 0.000 0.809 565 K CB 1.561 34.085 32.500 0.040 0.000 1.131 565 K HN 0.341 nan 8.250 nan 0.000 0.427 566 R N 1.227 121.756 120.500 0.048 0.000 2.117 566 R HA -0.107 4.263 4.340 0.050 0.000 0.243 566 R C 0.903 177.255 176.300 0.086 0.000 1.143 566 R CA 1.530 57.621 56.100 -0.015 0.000 0.968 566 R CB 0.132 30.231 30.300 -0.335 0.000 0.863 566 R HN 0.667 nan 8.270 nan 0.000 0.444 567 E N 0.308 120.525 120.200 0.029 0.000 2.478 567 E HA -0.116 4.264 4.350 0.050 0.000 0.198 567 E C 0.345 176.947 176.600 0.003 0.000 1.046 567 E CA 0.695 57.103 56.400 0.012 0.000 0.870 567 E CB 0.086 29.781 29.700 -0.008 0.000 0.818 567 E HN 0.280 nan 8.360 nan 0.000 0.527 568 D N -0.793 119.604 120.400 -0.004 0.000 2.340 568 D HA 0.037 4.707 4.640 0.050 0.000 0.220 568 D C -0.247 175.767 176.300 -0.476 0.000 1.039 568 D CA 0.248 54.109 54.000 -0.232 0.000 0.866 568 D CB 0.042 40.646 40.800 -0.328 0.000 0.913 568 D HN 0.046 nan 8.370 nan 0.000 0.523 569 F N 0.145 120.090 119.950 -0.009 0.000 2.579 569 F HA 0.504 5.051 4.527 0.033 0.000 0.324 569 F C 0.748 176.554 175.800 0.009 0.000 1.058 569 F CA -0.998 57.012 58.000 0.016 0.000 0.944 569 F CB 1.691 40.734 39.000 0.072 0.000 1.245 569 F HN -0.522 nan 8.300 nan 0.000 0.477 570 R N 1.556 122.180 120.500 0.207 0.000 2.771 570 R HA 0.609 4.979 4.340 0.050 0.000 0.274 570 R C -1.420 174.969 176.300 0.148 0.000 0.987 570 R CA -0.974 55.207 56.100 0.136 0.000 0.908 570 R CB 2.281 32.629 30.300 0.081 0.000 1.213 570 R HN 0.613 nan 8.270 nan 0.000 0.468 571 L N 2.588 123.886 121.223 0.125 0.000 2.343 571 L HA 0.524 4.894 4.340 0.050 0.000 0.275 571 L C 0.087 177.028 176.870 0.119 0.000 1.056 571 L CA -0.813 54.102 54.840 0.125 0.000 0.804 571 L CB 0.849 42.978 42.059 0.118 0.000 1.203 571 L HN 0.248 nan 8.230 nan 0.000 0.440 572 L N 2.215 123.526 121.223 0.147 0.000 2.264 572 L HA 0.369 4.739 4.340 0.050 0.000 0.289 572 L C -0.466 176.479 176.870 0.126 0.000 1.044 572 L CA -0.503 54.446 54.840 0.182 0.000 0.807 572 L CB 1.259 43.503 42.059 0.307 0.000 1.192 572 L HN 0.685 nan 8.230 nan 0.000 0.425 573 c N 3.197 121.837 118.600 0.066 0.000 2.398 573 c HA 0.248 4.848 4.570 0.050 0.000 0.364 573 c C 2.016 176.033 174.090 -0.122 0.000 1.219 573 c CA -0.774 55.527 56.329 -0.048 0.000 2.312 573 c CB 1.060 43.542 42.510 -0.047 0.000 2.428 573 c HN 0.822 nan 8.230 nan 0.000 0.564 574 L N 1.547 122.583 121.223 -0.312 0.000 2.265 574 L HA -0.117 4.253 4.340 0.050 0.000 0.215 574 L C 1.972 178.705 176.870 -0.228 0.000 1.117 574 L CA 1.381 55.911 54.840 -0.517 0.000 0.782 574 L CB -0.405 41.323 42.059 -0.552 0.000 0.914 574 L HN 0.826 nan 8.230 nan 0.000 0.441 575 D N -0.626 119.706 120.400 -0.114 0.000 2.336 575 D HA 0.013 4.683 4.640 0.050 0.000 0.229 575 D C 1.419 177.739 176.300 0.034 0.000 1.061 575 D CA 0.755 54.734 54.000 -0.034 0.000 0.875 575 D CB 0.110 40.887 40.800 -0.039 0.000 0.904 575 D HN 0.238 nan 8.370 nan 0.000 0.525 576 G N -0.138 108.711 108.800 0.082 0.000 2.175 576 G HA2 -0.262 3.728 3.960 0.050 0.000 0.244 576 G HA3 -0.262 3.728 3.960 0.050 0.000 0.244 576 G C 0.493 175.455 174.900 0.104 0.000 0.982 576 G CA 0.481 45.665 45.100 0.141 0.000 0.641 576 G HN 0.789 nan 8.290 nan 0.000 0.527 577 T N -1.740 112.855 114.554 0.069 0.000 2.881 577 T HA 0.759 5.139 4.350 0.050 0.000 0.278 577 T C 0.158 174.899 174.700 0.068 0.000 0.982 577 T CA -0.488 61.645 62.100 0.056 0.000 0.989 577 T CB 1.947 70.833 68.868 0.031 0.000 1.058 577 T HN 0.449 nan 8.240 nan 0.000 0.529 578 R N 0.511 121.047 120.500 0.059 0.000 2.599 578 R HA 0.633 5.003 4.340 0.050 0.000 0.295 578 R C -0.478 175.854 176.300 0.054 0.000 0.963 578 R CA -0.868 55.271 56.100 0.065 0.000 0.883 578 R CB 1.914 32.250 30.300 0.060 0.000 1.171 578 R HN 0.587 nan 8.270 nan 0.000 0.450 579 K N 2.327 122.765 120.400 0.062 0.000 2.435 579 K HA 0.452 4.802 4.320 0.050 0.000 0.251 579 K C -2.702 173.942 176.600 0.073 0.000 0.954 579 K CA -2.256 54.067 56.287 0.060 0.000 0.820 579 K CB 2.328 34.862 32.500 0.056 0.000 1.292 579 K HN 0.248 nan 8.250 nan 0.000 0.436 580 P HA -0.087 nan 4.420 nan 0.000 0.269 580 P C 0.824 178.186 177.300 0.103 0.000 1.217 580 P CA -0.286 62.859 63.100 0.074 0.000 0.783 580 P CB 0.430 32.170 31.700 0.066 0.000 0.898 581 V N -0.771 119.197 119.914 0.089 0.000 3.444 581 V HA -0.104 4.046 4.120 0.050 0.000 0.271 581 V C 1.376 177.677 176.094 0.344 0.000 1.188 581 V CA 1.887 64.267 62.300 0.133 0.000 1.168 581 V CB -2.033 29.765 31.823 -0.041 0.000 0.810 581 V HN 0.629 nan 8.190 nan 0.000 0.500 582 T N -2.450 112.295 114.554 0.318 0.000 3.085 582 T HA 0.085 4.465 4.350 0.050 0.000 0.263 582 T C 1.099 175.932 174.700 0.221 0.000 1.127 582 T CA 0.748 63.094 62.100 0.409 0.000 1.103 582 T CB -0.207 68.836 68.868 0.292 0.000 0.921 582 T HN 0.537 nan 8.240 nan 0.000 0.510 583 E N 0.732 121.035 120.200 0.172 0.000 2.496 583 E HA 0.499 4.879 4.350 0.050 0.000 0.202 583 E C 1.691 178.360 176.600 0.114 0.000 1.021 583 E CA 0.093 56.560 56.400 0.112 0.000 1.015 583 E CB 0.145 29.894 29.700 0.083 0.000 1.102 583 E HN 0.600 nan 8.360 nan 0.000 0.452 584 A N 0.723 123.630 122.820 0.144 0.000 1.978 584 A HA -0.261 4.089 4.320 0.050 0.000 0.220 584 A C 2.155 179.864 177.584 0.209 0.000 1.170 584 A CA 1.532 53.663 52.037 0.157 0.000 0.636 584 A CB -0.173 18.912 19.000 0.141 0.000 0.810 584 A HN 0.142 nan 8.150 nan 0.000 0.448 585 Q N 0.502 120.385 119.800 0.138 0.000 2.364 585 Q HA -0.083 4.288 4.340 0.050 0.000 0.207 585 Q C 1.741 177.865 176.000 0.206 0.000 0.970 585 Q CA 1.770 57.668 55.803 0.159 0.000 0.888 585 Q CB -0.281 28.488 28.738 0.050 0.000 0.951 585 Q HN 0.730 nan 8.270 nan 0.000 0.469 586 S N -3.087 112.671 115.700 0.096 0.000 2.629 586 S HA 0.204 4.704 4.470 0.050 0.000 0.236 586 S C 0.304 174.838 174.600 -0.109 0.000 1.010 586 S CA -0.182 58.008 58.200 -0.016 0.000 0.981 586 S CB 0.171 63.368 63.200 -0.005 0.000 0.919 586 S HN 0.276 nan 8.310 nan 0.000 0.514 587 c N 4.177 122.730 118.600 -0.077 0.000 3.421 587 c HA 0.482 5.082 4.570 0.050 0.000 0.194 587 c C -0.399 173.665 174.090 -0.043 0.000 1.418 587 c CA -0.493 55.779 56.329 -0.096 0.000 1.226 587 c CB -1.170 41.340 42.510 -0.000 0.000 1.875 587 c HN 0.752 nan 8.230 nan 0.000 0.561 588 H N 0.171 119.224 119.070 -0.028 0.000 2.797 588 H HA 0.491 5.083 4.556 0.060 0.000 0.362 588 H C 0.170 175.450 175.328 -0.079 0.000 1.183 588 H CA -0.880 55.152 56.048 -0.027 0.000 1.197 588 H CB 0.939 30.685 29.762 -0.027 0.000 1.835 588 H HN 0.271 nan 8.280 nan 0.000 0.567 589 L N -0.095 121.180 121.223 0.087 0.000 2.249 589 L HA 0.341 4.711 4.340 0.050 0.000 0.207 589 L C 0.886 177.768 176.870 0.020 0.000 1.090 589 L CA 0.976 55.791 54.840 -0.041 0.000 0.802 589 L CB 0.036 42.089 42.059 -0.010 0.000 0.947 589 L HN 0.786 nan 8.230 nan 0.000 0.453 590 A N -1.007 121.881 122.820 0.114 0.000 2.567 590 A HA 0.555 4.905 4.320 0.050 0.000 0.291 590 A C -1.453 176.045 177.584 -0.142 0.000 1.048 590 A CA -0.475 51.571 52.037 0.014 0.000 0.661 590 A CB 1.036 19.972 19.000 -0.107 0.000 1.288 590 A HN -0.245 nan 8.150 nan 0.000 0.424 591 V N 1.100 120.870 119.914 -0.240 0.000 2.407 591 V HA 0.636 4.786 4.120 0.050 0.000 0.278 591 V C 0.693 176.534 176.094 -0.423 0.000 1.037 591 V CA 0.212 62.301 62.300 -0.352 0.000 0.900 591 V CB 1.005 32.647 31.823 -0.301 0.000 0.983 591 V HN 1.499 nan 8.190 nan 0.000 0.459 592 A N 8.091 130.541 122.820 -0.617 0.000 2.312 592 A HA 0.884 5.234 4.320 0.050 0.000 0.328 592 A C -2.511 174.686 177.584 -0.645 0.000 1.158 592 A CA -1.884 49.670 52.037 -0.806 0.000 0.821 592 A CB 0.969 19.204 19.000 -1.275 0.000 1.170 592 A HN 0.626 nan 8.150 nan 0.000 0.490 593 P HA 0.088 nan 4.420 nan 0.000 0.275 593 P C -0.626 176.741 177.300 0.111 0.000 1.227 593 P CA -0.412 62.571 63.100 -0.195 0.000 0.781 593 P CB 0.511 32.097 31.700 -0.189 0.000 0.906 594 N N 1.391 120.248 118.700 0.262 0.000 2.416 594 N HA 0.002 4.772 4.740 0.050 0.000 0.246 594 N C 0.509 176.438 175.510 0.698 0.000 1.260 594 N CA 0.198 53.574 53.050 0.543 0.000 0.897 594 N CB -0.254 38.451 38.487 0.362 0.000 1.110 594 N HN 0.456 nan 8.380 nan 0.000 0.439 595 H N -0.058 119.283 119.070 0.451 0.000 2.948 595 H HA 0.296 4.882 4.556 0.049 0.000 0.351 595 H C -0.125 175.394 175.328 0.319 0.000 1.079 595 H CA -0.143 56.130 56.048 0.375 0.000 1.407 595 H CB 0.588 30.532 29.762 0.304 0.000 1.373 595 H HN 0.535 nan 8.280 nan 0.000 0.605 596 A N 2.499 125.525 122.820 0.344 0.000 2.572 596 A HA 0.404 4.754 4.320 0.050 0.000 0.295 596 A C -0.851 176.832 177.584 0.166 0.000 1.072 596 A CA -0.713 51.436 52.037 0.187 0.000 0.691 596 A CB 1.210 20.132 19.000 -0.130 0.000 1.291 596 A HN 0.433 nan 8.150 nan 0.000 0.404 597 V N 1.488 121.519 119.914 0.194 0.000 2.614 597 V HA 0.458 4.608 4.120 0.050 0.000 0.291 597 V C 0.433 176.561 176.094 0.057 0.000 1.049 597 V CA 0.141 62.556 62.300 0.193 0.000 1.038 597 V CB 0.961 33.002 31.823 0.363 0.000 0.980 597 V HN 1.212 nan 8.190 nan 0.000 0.481 598 V N 2.458 122.366 119.914 -0.010 0.000 2.864 598 V HA 1.069 5.219 4.120 0.050 0.000 0.314 598 V C -0.294 175.763 176.094 -0.063 0.000 1.073 598 V CA -0.196 62.085 62.300 -0.032 0.000 0.956 598 V CB 2.021 33.823 31.823 -0.036 0.000 1.023 598 V HN 1.048 nan 8.190 nan 0.000 0.435 599 S N 2.435 118.115 115.700 -0.033 0.000 2.643 599 S HA 0.633 5.133 4.470 0.050 0.000 0.270 599 S C -0.618 173.972 174.600 -0.016 0.000 1.166 599 S CA -1.257 56.922 58.200 -0.035 0.000 0.815 599 S CB 1.572 64.775 63.200 0.004 0.000 1.139 599 S HN 0.987 nan 8.310 nan 0.000 0.472 600 R N 0.660 121.152 120.500 -0.013 0.000 2.734 600 R HA 0.300 4.670 4.340 0.050 0.000 0.266 600 R C 1.159 177.470 176.300 0.019 0.000 1.044 600 R CA 0.267 56.366 56.100 -0.002 0.000 1.128 600 R CB 0.187 30.486 30.300 -0.002 0.000 1.010 600 R HN 0.751 nan 8.270 nan 0.000 0.461 601 S N 1.181 116.894 115.700 0.022 0.000 2.370 601 S HA -0.145 4.355 4.470 0.050 0.000 0.226 601 S C 0.961 175.584 174.600 0.038 0.000 1.033 601 S CA 1.279 59.499 58.200 0.033 0.000 1.011 601 S CB -0.054 63.165 63.200 0.031 0.000 0.852 601 S HN 0.598 nan 8.310 nan 0.000 0.457 602 D N 0.244 120.663 120.400 0.031 0.000 2.363 602 D HA 0.040 4.710 4.640 0.050 0.000 0.220 602 D C 1.493 177.822 176.300 0.047 0.000 0.994 602 D CA 0.420 54.440 54.000 0.033 0.000 0.890 602 D CB 0.152 40.964 40.800 0.020 0.000 0.906 602 D HN 0.177 nan 8.370 nan 0.000 0.530 603 R N -0.164 120.371 120.500 0.058 0.000 2.404 603 R HA 0.267 4.637 4.340 0.050 0.000 0.237 603 R C 1.717 178.091 176.300 0.122 0.000 0.907 603 R CA 0.038 56.195 56.100 0.095 0.000 1.063 603 R CB 0.144 30.492 30.300 0.081 0.000 1.134 603 R HN 0.001 nan 8.270 nan 0.000 0.529 604 A N 1.403 124.277 122.820 0.091 0.000 1.883 604 A HA -0.108 4.242 4.320 0.050 0.000 0.217 604 A C 2.275 179.926 177.584 0.111 0.000 1.186 604 A CA 1.959 54.052 52.037 0.092 0.000 0.624 604 A CB -0.441 18.601 19.000 0.070 0.000 0.822 604 A HN 0.266 nan 8.150 nan 0.000 0.444 605 A N -1.328 121.560 122.820 0.113 0.000 1.933 605 A HA -0.149 4.201 4.320 0.050 0.000 0.218 605 A C 2.045 179.719 177.584 0.151 0.000 1.175 605 A CA 2.109 54.214 52.037 0.115 0.000 0.628 605 A CB -0.764 18.296 19.000 0.101 0.000 0.814 605 A HN 0.762 nan 8.150 nan 0.000 0.444 606 H N -0.655 118.461 119.070 0.076 0.000 2.403 606 H HA 0.011 4.597 4.556 0.050 0.000 0.298 606 H C 1.819 177.217 175.328 0.117 0.000 1.059 606 H CA 1.646 57.746 56.048 0.087 0.000 1.363 606 H CB -0.142 29.671 29.762 0.084 0.000 1.410 606 H HN 0.105 nan 8.280 nan 0.000 0.528 607 V N 0.775 120.749 119.914 0.100 0.000 2.332 607 V HA -0.247 3.903 4.120 0.050 0.000 0.248 607 V C 2.407 178.572 176.094 0.119 0.000 1.055 607 V CA 2.264 64.628 62.300 0.107 0.000 1.038 607 V CB -0.495 31.433 31.823 0.175 0.000 0.651 607 V HN 0.565 nan 8.190 nan 0.000 0.450 608 E N -0.265 120.002 120.200 0.112 0.000 2.031 608 E HA -0.294 4.086 4.350 0.050 0.000 0.193 608 E C 2.361 179.009 176.600 0.081 0.000 0.994 608 E CA 1.513 57.981 56.400 0.113 0.000 0.800 608 E CB -0.241 29.518 29.700 0.099 0.000 0.752 608 E HN 0.555 nan 8.360 nan 0.000 0.447 609 Q N 0.682 120.506 119.800 0.040 0.000 2.061 609 Q HA -0.145 4.225 4.340 0.050 0.000 0.204 609 Q C 2.272 178.278 176.000 0.009 0.000 0.984 609 Q CA 1.717 57.531 55.803 0.018 0.000 0.846 609 Q CB -0.231 28.512 28.738 0.007 0.000 0.902 609 Q HN 0.310 nan 8.270 nan 0.000 0.421 610 V N 1.323 121.199 119.914 -0.063 0.000 2.343 610 V HA -0.270 3.880 4.120 0.050 0.000 0.247 610 V C 2.635 178.806 176.094 0.128 0.000 1.051 610 V CA 1.532 63.822 62.300 -0.016 0.000 1.036 610 V CB -0.580 31.165 31.823 -0.130 0.000 0.654 610 V HN 0.298 nan 8.190 nan 0.000 0.451 611 L N -0.866 120.456 121.223 0.164 0.000 2.093 611 L HA -0.166 4.204 4.340 0.050 0.000 0.208 611 L C 2.386 179.342 176.870 0.143 0.000 1.085 611 L CA 1.361 56.331 54.840 0.216 0.000 0.755 611 L CB -0.449 41.775 42.059 0.276 0.000 0.904 611 L HN 0.306 nan 8.230 nan 0.000 0.435 612 L N -1.035 120.260 121.223 0.120 0.000 2.083 612 L HA -0.271 4.099 4.340 0.050 0.000 0.209 612 L C 2.659 179.581 176.870 0.087 0.000 1.083 612 L CA 1.270 56.164 54.840 0.089 0.000 0.752 612 L CB -0.658 41.448 42.059 0.079 0.000 0.899 612 L HN 0.337 nan 8.230 nan 0.000 0.433 613 H N -0.438 118.634 119.070 0.005 0.000 2.363 613 H HA -0.115 4.471 4.556 0.050 0.000 0.301 613 H C 2.333 177.644 175.328 -0.027 0.000 1.074 613 H CA 1.303 57.335 56.048 -0.027 0.000 1.354 613 H CB 0.168 29.905 29.762 -0.041 0.000 1.397 613 H HN 0.146 nan 8.280 nan 0.000 0.516 614 Q N 0.401 120.195 119.800 -0.009 0.000 2.135 614 Q HA -0.200 4.170 4.340 0.050 0.000 0.204 614 Q C 2.317 178.251 176.000 -0.109 0.000 0.981 614 Q CA 1.961 57.792 55.803 0.047 0.000 0.856 614 Q CB -0.330 28.671 28.738 0.438 0.000 0.902 614 Q HN 0.866 nan 8.270 nan 0.000 0.425 615 Q N -0.748 118.981 119.800 -0.119 0.000 2.245 615 Q HA 0.079 4.449 4.340 0.050 0.000 0.201 615 Q C 1.909 177.788 176.000 -0.203 0.000 0.955 615 Q CA 1.099 56.784 55.803 -0.195 0.000 0.870 615 Q CB -0.272 28.431 28.738 -0.059 0.000 0.945 615 Q HN 0.207 nan 8.270 nan 0.000 0.461 616 A N 1.641 124.341 122.820 -0.201 0.000 1.978 616 A HA -0.099 4.251 4.320 0.050 0.000 0.220 616 A C 2.102 179.486 177.584 -0.333 0.000 1.170 616 A CA 1.250 53.163 52.037 -0.206 0.000 0.636 616 A CB -0.527 18.386 19.000 -0.145 0.000 0.810 616 A HN 0.404 nan 8.150 nan 0.000 0.448 617 L N -2.970 117.913 121.223 -0.567 0.000 2.102 617 L HA 0.048 4.418 4.340 0.050 0.000 0.202 617 L C 1.589 177.994 176.870 -0.775 0.000 1.076 617 L CA 0.967 55.294 54.840 -0.854 0.000 0.761 617 L CB -0.270 40.888 42.059 -1.502 0.000 0.921 617 L HN 0.389 nan 8.230 nan 0.000 0.444 618 F N -0.502 119.317 119.950 -0.219 0.000 2.706 618 F HA 0.355 4.912 4.527 0.050 0.000 0.313 618 F C 1.421 176.919 175.800 -0.503 0.000 1.096 618 F CA -0.733 57.090 58.000 -0.295 0.000 1.219 618 F CB -0.635 38.232 39.000 -0.222 0.000 1.051 618 F HN -0.133 nan 8.300 nan 0.000 0.568 619 G N 0.249 108.847 108.800 -0.335 0.000 2.553 619 G HA2 0.127 4.117 3.960 0.050 0.000 0.278 619 G HA3 0.127 4.117 3.960 0.050 0.000 0.278 619 G C -0.364 174.468 174.900 -0.114 0.000 1.349 619 G CA -0.669 44.224 45.100 -0.346 0.000 1.037 619 G HN 0.046 nan 8.290 nan 0.000 0.508 620 K N 0.744 121.194 120.400 0.083 0.000 2.447 620 K HA -0.037 4.313 4.320 0.050 0.000 0.281 620 K C 0.653 177.244 176.600 -0.014 0.000 1.031 620 K CA 0.667 56.975 56.287 0.036 0.000 1.019 620 K CB -0.059 32.475 32.500 0.057 0.000 0.918 620 K HN 0.713 nan 8.250 nan 0.000 0.476 621 N N 1.088 119.768 118.700 -0.033 0.000 2.708 621 N HA -0.220 4.550 4.740 0.050 0.000 0.251 621 N C -0.056 175.419 175.510 -0.058 0.000 1.017 621 N CA 0.914 53.940 53.050 -0.040 0.000 0.742 621 N CB -1.760 36.709 38.487 -0.030 0.000 0.943 621 N HN 0.646 nan 8.380 nan 0.000 0.539 622 G N -0.724 108.026 108.800 -0.084 0.000 2.664 622 G HA2 0.169 4.159 3.960 0.050 0.000 0.242 622 G HA3 0.169 4.159 3.960 0.050 0.000 0.242 622 G C 0.738 175.566 174.900 -0.120 0.000 1.225 622 G CA -0.413 44.609 45.100 -0.130 0.000 0.849 622 G HN 0.369 nan 8.290 nan 0.000 0.581 623 K N 0.099 120.403 120.400 -0.160 0.000 2.209 623 K HA -0.056 4.294 4.320 0.050 0.000 0.204 623 K C 0.941 177.487 176.600 -0.091 0.000 1.048 623 K CA 1.129 57.343 56.287 -0.122 0.000 0.940 623 K CB 0.095 32.510 32.500 -0.142 0.000 0.729 623 K HN 0.415 nan 8.250 nan 0.000 0.451 624 N N -0.218 118.417 118.700 -0.108 0.000 2.291 624 N HA 0.042 4.812 4.740 0.050 0.000 0.244 624 N C -0.968 174.606 175.510 0.107 0.000 1.216 624 N CA -0.072 52.990 53.050 0.020 0.000 0.879 624 N CB 0.908 39.442 38.487 0.079 0.000 1.167 624 N HN 0.039 nan 8.380 nan 0.000 0.515 625 c N 2.318 120.932 118.600 0.023 0.000 2.345 625 c HA 0.514 5.114 4.570 0.050 0.000 0.323 625 c C -1.590 172.485 174.090 -0.026 0.000 1.276 625 c CA -1.664 54.662 56.329 -0.005 0.000 1.543 625 c CB 1.220 43.688 42.510 -0.069 0.000 2.211 625 c HN 0.212 nan 8.230 nan 0.000 0.493 626 P HA 0.146 nan 4.420 nan 0.000 0.267 626 P C 0.774 178.081 177.300 0.012 0.000 1.289 626 P CA 0.567 63.654 63.100 -0.022 0.000 0.866 626 P CB 0.250 31.933 31.700 -0.028 0.000 1.309 627 D N 0.984 121.401 120.400 0.027 0.000 2.133 627 D HA -0.154 4.516 4.640 0.050 0.000 0.195 627 D C 1.723 178.066 176.300 0.070 0.000 0.997 627 D CA 1.373 55.398 54.000 0.041 0.000 0.840 627 D CB 0.279 41.102 40.800 0.038 0.000 0.947 627 D HN 0.298 nan 8.370 nan 0.000 0.452 628 K N -1.620 118.850 120.400 0.117 0.000 2.266 628 K HA 0.139 4.489 4.320 0.050 0.000 0.209 628 K C 0.184 176.919 176.600 0.225 0.000 1.065 628 K CA -0.017 56.373 56.287 0.170 0.000 0.946 628 K CB 1.281 33.929 32.500 0.246 0.000 1.069 628 K HN 0.035 nan 8.250 nan 0.000 0.472 629 F N 0.204 120.177 119.950 0.038 0.000 2.669 629 F HA 0.254 4.812 4.527 0.051 0.000 0.315 629 F C -1.952 173.811 175.800 -0.063 0.000 1.109 629 F CA -1.169 56.773 58.000 -0.097 0.000 1.028 629 F CB 1.140 39.933 39.000 -0.344 0.000 1.287 629 F HN -0.076 nan 8.300 nan 0.000 0.452 630 c N 6.915 124.918 118.600 -0.995 0.000 2.293 630 c HA 0.376 4.976 4.570 0.050 0.000 0.323 630 c C 1.266 174.580 174.090 -1.293 0.000 1.240 630 c CA -0.683 55.146 56.329 -0.832 0.000 1.497 630 c CB 0.399 42.651 42.510 -0.431 0.000 2.171 630 c HN 0.972 nan 8.230 nan 0.000 0.465 631 L N 2.579 123.091 121.223 -1.184 0.000 2.131 631 L HA 0.058 4.429 4.340 0.050 0.000 0.210 631 L C 1.102 177.506 176.870 -0.777 0.000 1.092 631 L CA 2.179 56.309 54.840 -1.184 0.000 0.759 631 L CB -0.355 40.832 42.059 -1.453 0.000 0.903 631 L HN 0.660 nan 8.230 nan 0.000 0.435 632 F N -0.579 119.143 119.950 -0.380 0.000 2.750 632 F HA 0.376 4.934 4.527 0.052 0.000 0.297 632 F C 0.451 176.158 175.800 -0.155 0.000 1.138 632 F CA -0.770 57.098 58.000 -0.220 0.000 1.346 632 F CB -0.465 38.397 39.000 -0.230 0.000 0.965 632 F HN -0.189 nan 8.300 nan 0.000 0.514 633 K N 0.100 120.448 120.400 -0.088 0.000 2.385 633 K HA 0.661 5.011 4.320 0.050 0.000 0.248 633 K C 0.378 176.950 176.600 -0.047 0.000 0.955 633 K CA -0.282 55.969 56.287 -0.059 0.000 0.816 633 K CB 1.965 34.405 32.500 -0.101 0.000 1.250 633 K HN -0.034 nan 8.250 nan 0.000 0.434 634 S N -0.545 115.163 115.700 0.014 0.000 2.885 634 S HA 0.107 4.607 4.470 0.050 0.000 0.238 634 S C -0.560 174.076 174.600 0.060 0.000 0.766 634 S CA -0.622 57.605 58.200 0.044 0.000 1.089 634 S CB -0.224 63.026 63.200 0.084 0.000 1.396 634 S HN 0.658 nan 8.310 nan 0.000 0.509 635 E N 2.473 122.699 120.200 0.043 0.000 2.287 635 E HA -0.195 4.185 4.350 0.050 0.000 0.229 635 E C 0.044 176.693 176.600 0.082 0.000 1.194 635 E CA 0.646 57.078 56.400 0.053 0.000 0.704 635 E CB -2.272 27.462 29.700 0.057 0.000 1.216 635 E HN 1.379 nan 8.360 nan 0.000 0.381 636 T N -3.001 111.599 114.554 0.077 0.000 3.760 636 T HA -0.313 4.067 4.350 0.050 0.000 0.366 636 T C 0.394 175.185 174.700 0.153 0.000 0.761 636 T CA 2.058 64.217 62.100 0.099 0.000 1.887 636 T CB -1.000 67.924 68.868 0.092 0.000 1.811 636 T HN 0.508 nan 8.240 nan 0.000 0.749 637 K N 0.471 120.959 120.400 0.146 0.000 2.358 637 K HA 0.219 4.569 4.320 0.050 0.000 0.200 637 K C 0.701 177.410 176.600 0.180 0.000 1.030 637 K CA -0.046 56.345 56.287 0.172 0.000 1.097 637 K CB 0.336 32.927 32.500 0.152 0.000 0.862 637 K HN 0.457 nan 8.250 nan 0.000 0.534 638 N N 1.632 120.431 118.700 0.166 0.000 2.714 638 N HA -0.200 4.570 4.740 0.050 0.000 0.252 638 N C -1.066 174.562 175.510 0.196 0.000 1.014 638 N CA 0.868 54.029 53.050 0.185 0.000 0.735 638 N CB -1.421 37.195 38.487 0.215 0.000 0.924 638 N HN 0.251 nan 8.380 nan 0.000 0.540 639 L N 0.579 121.906 121.223 0.174 0.000 2.290 639 L HA 0.291 4.661 4.340 0.050 0.000 0.284 639 L C 1.915 178.875 176.870 0.150 0.000 1.078 639 L CA -0.512 54.424 54.840 0.160 0.000 0.815 639 L CB 0.636 42.779 42.059 0.141 0.000 1.162 639 L HN 0.254 nan 8.230 nan 0.000 0.435 640 L N 1.412 122.694 121.223 0.100 0.000 3.417 640 L HA -0.336 4.034 4.340 0.050 0.000 0.368 640 L C -0.335 176.288 176.870 -0.410 0.000 0.810 640 L CA 1.476 56.269 54.840 -0.078 0.000 3.108 640 L CB -1.121 40.890 42.059 -0.080 0.000 0.687 640 L HN 0.421 nan 8.230 nan 0.000 0.756 641 F N -0.642 119.446 119.950 0.231 0.000 2.613 641 F HA 0.470 5.026 4.527 0.049 0.000 0.314 641 F C 0.543 176.430 175.800 0.145 0.000 1.075 641 F CA -1.020 57.108 58.000 0.213 0.000 0.945 641 F CB 0.713 39.862 39.000 0.248 0.000 1.310 641 F HN -0.161 nan 8.300 nan 0.000 0.467 642 N N 1.476 120.333 118.700 0.260 0.000 2.492 642 N HA 0.001 4.771 4.740 0.050 0.000 0.262 642 N C 0.386 175.944 175.510 0.080 0.000 1.202 642 N CA 0.229 53.346 53.050 0.111 0.000 0.926 642 N CB 0.752 39.208 38.487 -0.052 0.000 1.078 642 N HN 0.586 nan 8.380 nan 0.000 0.454 643 D N 0.475 120.915 120.400 0.068 0.000 2.309 643 D HA -0.132 4.538 4.640 0.050 0.000 0.212 643 D C 1.081 177.374 176.300 -0.013 0.000 0.968 643 D CA 0.921 54.952 54.000 0.052 0.000 0.882 643 D CB -0.021 40.808 40.800 0.047 0.000 0.918 643 D HN 0.597 nan 8.370 nan 0.000 0.503 644 N N 0.185 118.843 118.700 -0.070 0.000 2.314 644 N HA -0.067 4.703 4.740 0.050 0.000 0.200 644 N C -0.287 175.123 175.510 -0.168 0.000 1.135 644 N CA 0.024 53.006 53.050 -0.112 0.000 0.835 644 N CB -0.470 37.935 38.487 -0.137 0.000 0.989 644 N HN -0.251 nan 8.380 nan 0.000 0.478 645 T N 0.960 115.375 114.554 -0.232 0.000 2.817 645 T HA -0.013 4.367 4.350 0.050 0.000 0.295 645 T C 0.973 175.396 174.700 -0.460 0.000 0.958 645 T CA -0.140 61.693 62.100 -0.446 0.000 1.157 645 T CB 1.572 69.950 68.868 -0.816 0.000 0.898 645 T HN 0.328 nan 8.240 nan 0.000 0.536 646 E N 1.364 121.367 120.200 -0.328 0.000 2.140 646 E HA 0.016 4.396 4.350 0.050 0.000 0.191 646 E C 0.709 177.189 176.600 -0.200 0.000 0.973 646 E CA 0.469 56.755 56.400 -0.192 0.000 0.829 646 E CB 0.327 29.955 29.700 -0.120 0.000 0.781 646 E HN 0.864 nan 8.360 nan 0.000 0.466 647 c N -1.782 116.629 118.600 -0.315 0.000 3.306 647 c HA 0.560 5.160 4.570 0.050 0.000 0.335 647 c C -1.028 172.899 174.090 -0.271 0.000 1.382 647 c CA -1.415 54.784 56.329 -0.216 0.000 1.254 647 c CB 0.185 42.667 42.510 -0.048 0.000 1.555 647 c HN 0.124 nan 8.230 nan 0.000 0.463 648 L N 2.365 123.517 121.223 -0.119 0.000 2.276 648 L HA 0.660 5.030 4.340 0.050 0.000 0.286 648 L C 0.720 177.605 176.870 0.024 0.000 1.061 648 L CA 0.033 54.857 54.840 -0.026 0.000 0.807 648 L CB 1.150 43.250 42.059 0.067 0.000 1.177 648 L HN 1.023 nan 8.230 nan 0.000 0.429 649 A N 4.086 126.929 122.820 0.040 0.000 2.325 649 A HA 0.567 4.917 4.320 0.050 0.000 0.333 649 A C -0.412 177.215 177.584 0.072 0.000 1.155 649 A CA -0.800 51.265 52.037 0.046 0.000 0.814 649 A CB 0.840 19.862 19.000 0.037 0.000 1.206 649 A HN 0.684 nan 8.150 nan 0.000 0.482 650 K N 0.923 121.361 120.400 0.063 0.000 2.382 650 K HA 0.290 4.640 4.320 0.050 0.000 0.275 650 K C -0.722 175.928 176.600 0.083 0.000 1.009 650 K CA 0.256 56.585 56.287 0.069 0.000 0.970 650 K CB 0.332 32.865 32.500 0.055 0.000 0.934 650 K HN 0.547 nan 8.250 nan 0.000 0.479 651 L N 1.350 122.628 121.223 0.093 0.000 2.375 651 L HA 0.260 4.630 4.340 0.050 0.000 0.271 651 L C 0.951 177.877 176.870 0.094 0.000 1.107 651 L CA -0.637 54.275 54.840 0.120 0.000 0.806 651 L CB 0.978 43.117 42.059 0.132 0.000 1.146 651 L HN 0.686 nan 8.230 nan 0.000 0.447 652 G N 0.169 109.026 108.800 0.095 0.000 2.355 652 G HA2 0.430 4.420 3.960 0.050 0.000 0.276 652 G HA3 0.430 4.420 3.960 0.050 0.000 0.276 652 G C 0.797 175.740 174.900 0.071 0.000 1.198 652 G CA 0.333 45.474 45.100 0.069 0.000 0.876 652 G HN 1.014 nan 8.290 nan 0.000 0.478 653 G N 2.027 110.861 108.800 0.056 0.000 2.143 653 G HA2 -0.284 3.706 3.960 0.050 0.000 0.248 653 G HA3 -0.284 3.706 3.960 0.050 0.000 0.248 653 G C 0.713 175.647 174.900 0.057 0.000 0.991 653 G CA 0.190 45.320 45.100 0.049 0.000 0.689 653 G HN 1.269 nan 8.290 nan 0.000 0.522 654 R N -1.919 118.620 120.500 0.065 0.000 3.267 654 R HA -0.151 4.219 4.340 0.050 0.000 0.254 654 R C -1.944 174.401 176.300 0.074 0.000 0.993 654 R CA 0.927 57.066 56.100 0.065 0.000 0.670 654 R CB -1.856 28.475 30.300 0.052 0.000 1.125 654 R HN 0.592 nan 8.270 nan 0.000 0.434 655 P HA 0.030 nan 4.420 nan 0.000 0.275 655 P C 0.461 177.830 177.300 0.114 0.000 1.228 655 P CA 0.027 63.194 63.100 0.112 0.000 0.786 655 P CB 0.761 32.566 31.700 0.175 0.000 0.927 656 T N -0.185 114.422 114.554 0.089 0.000 2.766 656 T HA 0.039 4.419 4.350 0.050 0.000 0.295 656 T C 1.335 176.117 174.700 0.136 0.000 1.024 656 T CA -0.139 62.018 62.100 0.095 0.000 1.018 656 T CB -0.033 68.846 68.868 0.019 0.000 1.002 656 T HN 0.535 nan 8.240 nan 0.000 0.532 657 Y N -0.167 120.184 120.300 0.086 0.000 2.274 657 Y HA 0.038 4.618 4.550 0.049 0.000 0.290 657 Y C 2.188 178.183 175.900 0.159 0.000 1.145 657 Y CA 1.340 59.516 58.100 0.127 0.000 1.203 657 Y CB -0.670 37.829 38.460 0.065 0.000 0.984 657 Y HN 0.745 nan 8.280 nan 0.000 0.533 658 E N 0.605 120.363 120.200 -0.735 0.000 2.107 658 E HA -0.149 4.231 4.350 0.050 0.000 0.191 658 E C 2.005 178.512 176.600 -0.156 0.000 0.982 658 E CA 1.222 57.291 56.400 -0.551 0.000 0.809 658 E CB -0.067 29.280 29.700 -0.588 0.000 0.756 658 E HN 0.685 nan 8.360 nan 0.000 0.459 659 E N -0.029 120.125 120.200 -0.076 0.000 2.106 659 E HA -0.203 4.177 4.350 0.050 0.000 0.192 659 E C 1.792 178.425 176.600 0.055 0.000 0.984 659 E CA 0.835 57.236 56.400 0.001 0.000 0.806 659 E CB -0.111 29.606 29.700 0.027 0.000 0.750 659 E HN 0.272 nan 8.360 nan 0.000 0.458 660 Y N 1.246 121.565 120.300 0.033 0.000 2.145 660 Y HA -0.172 4.409 4.550 0.051 0.000 0.286 660 Y C 1.879 177.844 175.900 0.109 0.000 1.145 660 Y CA 1.381 59.531 58.100 0.083 0.000 1.148 660 Y CB -0.069 38.467 38.460 0.126 0.000 0.981 660 Y HN -0.056 nan 8.280 nan 0.000 0.507 661 L N -0.367 120.936 121.223 0.134 0.000 2.156 661 L HA 0.123 4.493 4.340 0.050 0.000 0.208 661 L C 1.015 177.937 176.870 0.085 0.000 1.095 661 L CA 0.671 55.609 54.840 0.163 0.000 0.770 661 L CB -0.992 41.255 42.059 0.312 0.000 0.914 661 L HN 0.451 nan 8.230 nan 0.000 0.439 662 G N -0.846 107.969 108.800 0.024 0.000 2.895 662 G HA2 -0.199 3.791 3.960 0.050 0.000 0.686 662 G HA3 -0.199 3.791 3.960 0.050 0.000 0.686 662 G C 0.325 175.243 174.900 0.031 0.000 1.108 662 G CA -0.268 44.837 45.100 0.008 0.000 0.761 662 G HN 0.005 nan 8.290 nan 0.000 0.611 663 T N 1.272 115.827 114.554 0.002 0.000 2.720 663 T HA -0.107 4.273 4.350 0.050 0.000 0.268 663 T C 2.039 176.752 174.700 0.021 0.000 1.037 663 T CA 2.117 64.216 62.100 -0.000 0.000 1.144 663 T CB -0.203 68.659 68.868 -0.010 0.000 0.864 663 T HN 0.671 nan 8.240 nan 0.000 0.444 664 E N -0.095 120.123 120.200 0.031 0.000 2.048 664 E HA -0.204 4.176 4.350 0.050 0.000 0.202 664 E C 2.029 178.686 176.600 0.095 0.000 1.021 664 E CA 1.574 58.001 56.400 0.044 0.000 0.825 664 E CB -0.275 29.445 29.700 0.033 0.000 0.756 664 E HN 0.513 nan 8.360 nan 0.000 0.454 665 Y N 1.118 121.397 120.300 -0.035 0.000 2.242 665 Y HA -0.167 4.415 4.550 0.054 0.000 0.291 665 Y C 2.113 178.003 175.900 -0.017 0.000 1.137 665 Y CA 0.668 58.747 58.100 -0.036 0.000 1.181 665 Y CB -0.453 37.984 38.460 -0.037 0.000 0.989 665 Y HN -0.169 nan 8.280 nan 0.000 0.527 666 V N 0.192 120.070 119.914 -0.061 0.000 2.287 666 V HA -0.351 3.799 4.120 0.050 0.000 0.248 666 V C 2.634 178.695 176.094 -0.055 0.000 1.053 666 V CA 2.681 64.948 62.300 -0.056 0.000 1.027 666 V CB -1.449 30.404 31.823 0.051 0.000 0.646 666 V HN 0.661 nan 8.190 nan 0.000 0.447 667 T N -1.130 113.412 114.554 -0.021 0.000 2.821 667 T HA -0.117 4.263 4.350 0.050 0.000 0.267 667 T C 1.922 176.592 174.700 -0.050 0.000 1.046 667 T CA 1.508 63.599 62.100 -0.015 0.000 1.139 667 T CB -0.436 68.433 68.868 0.001 0.000 0.871 667 T HN 0.456 nan 8.240 nan 0.000 0.454 668 A N 1.692 124.480 122.820 -0.053 0.000 1.902 668 A HA 0.088 4.438 4.320 0.050 0.000 0.217 668 A C 2.421 179.920 177.584 -0.141 0.000 1.181 668 A CA 1.565 53.571 52.037 -0.051 0.000 0.623 668 A CB -0.875 18.150 19.000 0.041 0.000 0.818 668 A HN 0.619 nan 8.150 nan 0.000 0.443 669 I N -0.300 120.081 120.570 -0.315 0.000 2.179 669 I HA -0.278 3.922 4.170 0.050 0.000 0.242 669 I C 3.008 178.907 176.117 -0.363 0.000 1.088 669 I CA 1.045 62.050 61.300 -0.491 0.000 1.357 669 I CB -0.449 36.916 38.000 -1.057 0.000 1.051 669 I HN 0.359 nan 8.210 nan 0.000 0.409 670 A N 1.025 123.696 122.820 -0.250 0.000 1.883 670 A HA -0.251 4.099 4.320 0.050 0.000 0.217 670 A C 2.141 179.706 177.584 -0.032 0.000 1.186 670 A CA 2.072 54.079 52.037 -0.050 0.000 0.624 670 A CB -0.808 18.224 19.000 0.053 0.000 0.822 670 A HN 0.442 nan 8.150 nan 0.000 0.444 671 N N -0.410 118.266 118.700 -0.041 0.000 2.120 671 N HA -0.152 4.618 4.740 0.050 0.000 0.188 671 N C 1.695 177.198 175.510 -0.012 0.000 1.024 671 N CA 1.675 54.714 53.050 -0.018 0.000 0.852 671 N CB -0.439 38.036 38.487 -0.020 0.000 1.003 671 N HN 0.430 nan 8.380 nan 0.000 0.424 672 L N 2.219 123.416 121.223 -0.043 0.000 2.046 672 L HA -0.085 4.285 4.340 0.050 0.000 0.208 672 L C 1.828 178.724 176.870 0.043 0.000 1.077 672 L CA 1.707 56.534 54.840 -0.021 0.000 0.747 672 L CB -0.385 41.617 42.059 -0.095 0.000 0.896 672 L HN -0.024 nan 8.230 nan 0.000 0.432 673 K N -0.234 120.171 120.400 0.009 0.000 2.360 673 K HA -0.161 4.189 4.320 0.050 0.000 0.201 673 K C 1.877 178.522 176.600 0.077 0.000 1.046 673 K CA 0.990 57.309 56.287 0.053 0.000 0.945 673 K CB -0.112 32.403 32.500 0.025 0.000 0.750 673 K HN 0.438 nan 8.250 nan 0.000 0.464 674 K N 0.169 120.605 120.400 0.061 0.000 2.362 674 K HA -0.070 4.280 4.320 0.050 0.000 0.200 674 K C 2.060 178.701 176.600 0.069 0.000 1.046 674 K CA 0.684 57.004 56.287 0.055 0.000 0.952 674 K CB -0.069 32.453 32.500 0.038 0.000 0.753 674 K HN 0.127 nan 8.250 nan 0.000 0.466 675 c N 0.606 119.275 118.600 0.115 0.000 2.476 675 c HA -0.018 4.583 4.570 0.050 0.000 0.278 675 c C 1.706 175.858 174.090 0.103 0.000 1.274 675 c CA 0.486 56.891 56.329 0.126 0.000 1.713 675 c CB -0.427 42.252 42.510 0.282 0.000 2.039 675 c HN 0.490 nan 8.230 nan 0.000 0.484 682 E N -0.348 119.866 120.200 0.024 0.000 2.354 682 E HA 0.612 4.992 4.350 0.050 0.000 0.203 682 E C 0.278 176.867 176.600 -0.018 0.000 0.841 682 E CA 0.842 57.246 56.400 0.008 0.000 1.046 682 E CB 1.450 31.154 29.700 0.006 0.000 1.040 682 E HN 0.267 nan 8.360 nan 0.000 0.504 683 A N 0.141 122.937 122.820 -0.040 0.000 2.566 683 A HA 0.398 4.748 4.320 0.050 0.000 0.292 683 A C -0.775 176.753 177.584 -0.094 0.000 1.112 683 A CA -0.558 51.447 52.037 -0.053 0.000 0.707 683 A CB 1.050 20.030 19.000 -0.033 0.000 1.302 683 A HN 0.185 nan 8.150 nan 0.000 0.409 684 c N 1.444 119.991 118.600 -0.088 0.000 2.634 684 c HA 0.441 5.041 4.570 0.050 0.000 0.418 684 c C 1.607 175.580 174.090 -0.196 0.000 1.373 684 c CA 0.382 56.642 56.329 -0.115 0.000 1.756 684 c CB -0.642 41.853 42.510 -0.024 0.000 2.589 684 c HN 1.361 nan 8.230 nan 0.000 0.602 685 A N 5.102 127.671 122.820 -0.419 0.000 2.250 685 A HA 0.372 4.722 4.320 0.050 0.000 0.208 685 A C 0.152 177.247 177.584 -0.814 0.000 1.254 685 A CA 0.456 52.131 52.037 -0.603 0.000 0.858 685 A CB -0.505 18.072 19.000 -0.706 0.000 0.820 685 A HN 0.764 nan 8.150 nan 0.000 0.484 686 F N 0.000 119.940 119.950 -0.017 0.000 2.286 686 F HA 0.000 4.557 4.527 0.050 0.000 0.279 686 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 686 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574