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 2px1_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 0.000 175.790 175.900 -0.184 0.000 1.272 342 Y CA 0.000 57.793 58.100 -0.512 0.000 1.940 342 Y CB 0.000 37.474 38.460 -1.642 0.000 1.050 343 T N -0.397 114.376 114.554 0.365 0.000 3.070 343 T HA -0.180 4.159 4.350 -0.019 0.000 0.270 343 T C 0.814 175.687 174.700 0.289 0.000 1.175 343 T CA 1.029 63.444 62.100 0.526 0.000 1.073 343 T CB -0.313 68.748 68.868 0.321 0.000 0.840 343 T HN 0.021 nan 8.240 nan 0.000 0.576 344 R N 0.564 121.183 120.500 0.198 0.000 2.229 344 R HA 0.580 4.908 4.340 -0.019 0.000 0.332 344 R C -1.254 175.116 176.300 0.117 0.000 0.989 344 R CA -0.455 55.710 56.100 0.109 0.000 0.842 344 R CB 1.448 31.778 30.300 0.050 0.000 1.119 344 R HN 0.161 nan 8.270 nan 0.000 0.456 345 V N 5.298 125.270 119.914 0.096 0.000 2.394 345 V HA 0.319 4.428 4.120 -0.019 0.000 0.282 345 V C -0.414 175.718 176.094 0.062 0.000 1.031 345 V CA -0.771 61.599 62.300 0.116 0.000 0.881 345 V CB 1.880 33.815 31.823 0.187 0.000 0.982 345 V HN 0.438 nan 8.190 nan 0.000 0.451 346 V N 5.110 125.061 119.914 0.063 0.000 2.348 346 V HA 0.277 4.386 4.120 -0.019 0.000 0.270 346 V C -0.078 176.071 176.094 0.091 0.000 1.037 346 V CA -0.581 61.742 62.300 0.038 0.000 0.872 346 V CB 1.070 32.888 31.823 -0.007 0.000 1.002 346 V HN 0.844 nan 8.190 nan 0.000 0.464 347 W N 4.881 126.135 121.300 -0.077 0.000 2.313 347 W HA 0.423 5.075 4.660 -0.012 0.000 0.328 347 W C -0.286 176.231 176.519 -0.004 0.000 1.197 347 W CA -0.526 56.820 57.345 0.003 0.000 1.235 347 W CB 1.733 31.230 29.460 0.061 0.000 1.158 347 W HN 0.573 nan 8.180 nan 0.000 0.578 348 c N 5.197 123.615 118.600 -0.302 0.000 2.281 348 c HA 0.752 5.311 4.570 -0.019 0.000 0.325 348 c C 0.186 174.253 174.090 -0.037 0.000 1.282 348 c CA -0.305 55.929 56.329 -0.158 0.000 1.640 348 c CB -0.583 41.776 42.510 -0.251 0.000 2.288 348 c HN 0.585 nan 8.230 nan 0.000 0.507 349 A N 5.086 127.942 122.820 0.060 0.000 2.305 349 A HA 0.703 5.012 4.320 -0.019 0.000 0.322 349 A C -0.656 176.932 177.584 0.006 0.000 1.187 349 A CA -0.345 51.754 52.037 0.102 0.000 0.825 349 A CB 0.885 19.971 19.000 0.143 0.000 1.164 349 A HN 0.820 nan 8.150 nan 0.000 0.498 350 V N 2.683 122.596 119.914 -0.002 0.000 2.318 350 V HA 0.619 4.728 4.120 -0.019 0.000 0.271 350 V C 0.826 176.886 176.094 -0.058 0.000 1.030 350 V CA 0.909 63.171 62.300 -0.063 0.000 0.844 350 V CB -0.218 31.549 31.823 -0.094 0.000 1.015 350 V HN 1.939 nan 8.190 nan 0.000 0.460 351 G N 7.375 116.136 108.800 -0.066 0.000 2.730 351 G HA2 -0.096 3.853 3.960 -0.019 0.000 0.686 351 G HA3 -0.096 3.853 3.960 -0.019 0.000 0.686 351 G C -1.599 173.291 174.900 -0.017 0.000 1.343 351 G CA -0.223 44.842 45.100 -0.059 0.000 0.826 351 G HN 0.504 nan 8.290 nan 0.000 0.582 352 P HA -0.059 nan 4.420 nan 0.000 0.220 352 P C 1.205 178.521 177.300 0.028 0.000 1.148 352 P CA 1.717 64.821 63.100 0.006 0.000 0.803 352 P CB 0.176 31.875 31.700 -0.002 0.000 0.782 353 E N 0.262 120.483 120.200 0.034 0.000 2.072 353 E HA -0.121 4.218 4.350 -0.019 0.000 0.190 353 E C 2.106 178.756 176.600 0.083 0.000 0.982 353 E CA 0.765 57.200 56.400 0.059 0.000 0.803 353 E CB -0.185 29.555 29.700 0.067 0.000 0.755 353 E HN 0.405 nan 8.360 nan 0.000 0.453 354 E N 0.782 121.033 120.200 0.085 0.000 2.150 354 E HA -0.201 4.138 4.350 -0.019 0.000 0.193 354 E C 2.122 178.798 176.600 0.126 0.000 0.985 354 E CA 0.565 57.037 56.400 0.120 0.000 0.814 354 E CB 0.018 29.789 29.700 0.118 0.000 0.752 354 E HN 0.253 nan 8.360 nan 0.000 0.466 355 Q N 1.378 121.230 119.800 0.085 0.000 2.050 355 Q HA -0.237 4.092 4.340 -0.019 0.000 0.202 355 Q C 2.168 178.211 176.000 0.072 0.000 0.980 355 Q CA 1.757 57.604 55.803 0.074 0.000 0.840 355 Q CB 0.020 28.781 28.738 0.038 0.000 0.898 355 Q HN -0.037 nan 8.270 nan 0.000 0.424 356 K N 1.025 121.464 120.400 0.065 0.000 2.032 356 K HA -0.233 4.076 4.320 -0.019 0.000 0.209 356 K C 2.014 178.665 176.600 0.085 0.000 1.048 356 K CA 2.085 58.409 56.287 0.061 0.000 0.927 356 K CB -0.238 32.297 32.500 0.059 0.000 0.712 356 K HN 0.084 nan 8.250 nan 0.000 0.441 357 K N -0.033 120.444 120.400 0.129 0.000 2.026 357 K HA -0.180 4.129 4.320 -0.019 0.000 0.208 357 K C 2.261 178.976 176.600 0.191 0.000 1.048 357 K CA 1.664 58.069 56.287 0.198 0.000 0.929 357 K CB -0.599 32.039 32.500 0.230 0.000 0.713 357 K HN 0.392 nan 8.250 nan 0.000 0.439 358 c N 1.479 120.198 118.600 0.199 0.000 2.413 358 c HA -0.104 4.455 4.570 -0.019 0.000 0.277 358 c C 2.577 176.702 174.090 0.057 0.000 1.265 358 c CA 1.313 57.782 56.329 0.233 0.000 1.752 358 c CB -0.793 41.866 42.510 0.248 0.000 1.998 358 c HN 0.573 nan 8.230 nan 0.000 0.489 359 Q N -0.438 119.367 119.800 0.009 0.000 2.119 359 Q HA -0.186 4.143 4.340 -0.019 0.000 0.201 359 Q C 2.433 178.351 176.000 -0.136 0.000 0.972 359 Q CA 1.607 57.373 55.803 -0.061 0.000 0.847 359 Q CB -0.141 28.578 28.738 -0.031 0.000 0.903 359 Q HN 0.748 nan 8.270 nan 0.000 0.433 360 Q N -0.680 119.030 119.800 -0.149 0.000 2.084 360 Q HA -0.199 4.130 4.340 -0.019 0.000 0.202 360 Q C 1.760 177.373 176.000 -0.645 0.000 0.978 360 Q CA 1.216 56.848 55.803 -0.286 0.000 0.844 360 Q CB -0.301 28.339 28.738 -0.162 0.000 0.898 360 Q HN 0.484 nan 8.270 nan 0.000 0.426 361 W N 1.194 121.848 121.300 -1.077 0.000 2.374 361 W HA -0.110 4.547 4.660 -0.005 0.000 0.288 361 W C 2.362 178.471 176.519 -0.683 0.000 1.218 361 W CA 1.282 57.839 57.345 -1.313 0.000 1.245 361 W CB -0.544 28.449 29.460 -0.779 0.000 1.126 361 W HN -0.012 nan 8.180 nan 0.000 0.545 362 S N -0.267 115.183 115.700 -0.418 0.000 2.345 362 S HA -0.256 4.203 4.470 -0.019 0.000 0.219 362 S C 1.981 176.420 174.600 -0.269 0.000 1.031 362 S CA 1.693 59.656 58.200 -0.396 0.000 0.984 362 S CB -0.658 62.382 63.200 -0.267 0.000 0.874 362 S HN 0.511 nan 8.310 nan 0.000 0.451 363 Q N 0.133 119.802 119.800 -0.218 0.000 2.045 363 Q HA -0.211 4.117 4.340 -0.019 0.000 0.206 363 Q C 2.100 178.028 176.000 -0.120 0.000 0.991 363 Q CA 1.897 57.614 55.803 -0.143 0.000 0.851 363 Q CB -0.291 28.372 28.738 -0.125 0.000 0.911 363 Q HN 0.432 nan 8.270 nan 0.000 0.418 364 Q N -0.019 119.672 119.800 -0.183 0.000 2.224 364 Q HA -0.089 4.240 4.340 -0.019 0.000 0.203 364 Q C 2.128 178.181 176.000 0.087 0.000 0.970 364 Q CA 1.537 57.294 55.803 -0.077 0.000 0.865 364 Q CB -0.069 28.517 28.738 -0.254 0.000 0.922 364 Q HN 0.561 nan 8.270 nan 0.000 0.445 365 S N -1.258 114.419 115.700 -0.037 0.000 2.558 365 S HA 0.191 4.650 4.470 -0.019 0.000 0.217 365 S C 1.294 175.919 174.600 0.041 0.000 0.975 365 S CA 0.606 58.856 58.200 0.084 0.000 0.912 365 S CB 0.178 63.302 63.200 -0.127 0.000 0.776 365 S HN 0.425 nan 8.310 nan 0.000 0.526 366 G N 1.590 110.388 108.800 -0.004 0.000 2.160 366 G HA2 -0.255 3.694 3.960 -0.019 0.000 0.244 366 G HA3 -0.255 3.694 3.960 -0.019 0.000 0.244 366 G C 0.297 175.176 174.900 -0.035 0.000 1.022 366 G CA 0.031 45.127 45.100 -0.006 0.000 0.741 366 G HN 0.580 nan 8.290 nan 0.000 0.508 367 Q N -2.347 117.404 119.800 -0.082 0.000 2.452 367 Q HA -0.249 4.080 4.340 -0.019 0.000 0.248 367 Q C 1.351 177.297 176.000 -0.090 0.000 0.874 367 Q CA 1.355 57.097 55.803 -0.102 0.000 1.208 367 Q CB -1.659 27.040 28.738 -0.066 0.000 1.569 367 Q HN 0.635 nan 8.270 nan 0.000 0.579 368 N N 0.066 118.718 118.700 -0.079 0.000 2.244 368 N HA -0.023 4.706 4.740 -0.019 0.000 0.183 368 N C 0.459 175.904 175.510 -0.108 0.000 1.016 368 N CA 0.848 53.876 53.050 -0.037 0.000 0.866 368 N CB 0.382 38.880 38.487 0.017 0.000 0.980 368 N HN 0.109 nan 8.380 nan 0.000 0.430 369 V N -0.012 119.737 119.914 -0.275 0.000 2.448 369 V HA 0.383 4.492 4.120 -0.019 0.000 0.295 369 V C 0.152 176.001 176.094 -0.408 0.000 1.025 369 V CA -0.543 61.466 62.300 -0.485 0.000 0.859 369 V CB 1.742 32.836 31.823 -1.214 0.000 0.988 369 V HN -0.012 nan 8.190 nan 0.000 0.431 370 T N 4.080 118.484 114.554 -0.251 0.000 2.916 370 T HA 0.582 4.921 4.350 -0.019 0.000 0.292 370 T C -0.740 173.909 174.700 -0.085 0.000 1.064 370 T CA -0.267 61.737 62.100 -0.160 0.000 1.011 370 T CB 1.294 70.106 68.868 -0.094 0.000 1.152 370 T HN 0.739 nan 8.240 nan 0.000 0.510 371 c N 2.333 120.904 118.600 -0.048 0.000 2.435 371 c HA 0.989 5.547 4.570 -0.019 0.000 0.333 371 c C 0.190 174.284 174.090 0.007 0.000 1.202 371 c CA -0.719 55.620 56.329 0.017 0.000 1.830 371 c CB 0.439 42.966 42.510 0.028 0.000 2.326 371 c HN 1.027 nan 8.230 nan 0.000 0.507 372 A N 1.658 124.489 122.820 0.018 0.000 2.449 372 A HA 0.877 5.186 4.320 -0.019 0.000 0.302 372 A C -0.527 177.051 177.584 -0.011 0.000 1.048 372 A CA -0.243 51.784 52.037 -0.016 0.000 0.708 372 A CB 1.214 20.188 19.000 -0.043 0.000 1.274 372 A HN 0.807 nan 8.150 nan 0.000 0.410 373 T N 0.809 115.348 114.554 -0.024 0.000 2.887 373 T HA 0.832 5.171 4.350 -0.019 0.000 0.288 373 T C -0.184 174.482 174.700 -0.057 0.000 1.021 373 T CA 0.086 62.169 62.100 -0.028 0.000 1.000 373 T CB 1.779 70.637 68.868 -0.016 0.000 1.034 373 T HN 1.645 nan 8.240 nan 0.000 0.467 374 A N 0.721 123.498 122.820 -0.073 0.000 2.587 374 A HA 0.707 5.016 4.320 -0.019 0.000 0.293 374 A C 0.811 178.336 177.584 -0.097 0.000 1.087 374 A CA -0.705 51.276 52.037 -0.094 0.000 0.692 374 A CB 1.230 20.153 19.000 -0.128 0.000 1.291 374 A HN 0.639 nan 8.150 nan 0.000 0.407 375 S N -0.157 115.484 115.700 -0.098 0.000 2.489 375 S HA 0.115 4.574 4.470 -0.019 0.000 0.228 375 S C 0.858 175.378 174.600 -0.132 0.000 0.995 375 S CA 1.379 59.517 58.200 -0.103 0.000 0.934 375 S CB -0.268 62.882 63.200 -0.084 0.000 0.771 375 S HN 1.317 nan 8.310 nan 0.000 0.522 376 T N -3.063 111.403 114.554 -0.146 0.000 2.843 376 T HA 0.351 4.690 4.350 -0.019 0.000 0.302 376 T C 0.791 175.352 174.700 -0.232 0.000 1.232 376 T CA -0.585 61.410 62.100 -0.175 0.000 1.009 376 T CB 1.298 70.087 68.868 -0.131 0.000 1.254 376 T HN -0.184 nan 8.240 nan 0.000 0.504 377 T N 1.068 115.423 114.554 -0.332 0.000 2.708 377 T HA -0.102 4.237 4.350 -0.019 0.000 0.266 377 T C 1.392 175.847 174.700 -0.409 0.000 1.037 377 T CA 1.788 63.596 62.100 -0.485 0.000 1.146 377 T CB -0.612 67.616 68.868 -1.067 0.000 0.865 377 T HN 0.712 nan 8.240 nan 0.000 0.435 378 D N 1.132 121.341 120.400 -0.318 0.000 2.133 378 D HA -0.106 4.523 4.640 -0.019 0.000 0.195 378 D C 1.964 178.037 176.300 -0.378 0.000 0.997 378 D CA 1.069 54.960 54.000 -0.182 0.000 0.840 378 D CB -0.448 40.415 40.800 0.105 0.000 0.947 378 D HN 0.289 nan 8.370 nan 0.000 0.452 379 D N -0.605 119.622 120.400 -0.289 0.000 2.144 379 D HA -0.095 4.534 4.640 -0.019 0.000 0.199 379 D C 2.117 178.241 176.300 -0.292 0.000 0.984 379 D CA 0.470 54.295 54.000 -0.291 0.000 0.834 379 D CB -0.454 40.231 40.800 -0.191 0.000 0.955 379 D HN 0.201 nan 8.370 nan 0.000 0.465 380 c N 0.555 118.995 118.600 -0.267 0.000 2.440 380 c HA -0.074 4.484 4.570 -0.019 0.000 0.278 380 c C 2.596 176.520 174.090 -0.275 0.000 1.295 380 c CA -0.056 56.124 56.329 -0.249 0.000 1.738 380 c CB -0.750 41.615 42.510 -0.240 0.000 1.987 380 c HN 0.337 nan 8.230 nan 0.000 0.492 381 I N 0.339 120.723 120.570 -0.310 0.000 2.226 381 I HA -0.130 4.028 4.170 -0.019 0.000 0.245 381 I C 2.504 178.418 176.117 -0.339 0.000 1.100 381 I CA 1.546 62.674 61.300 -0.287 0.000 1.374 381 I CB -1.617 36.236 38.000 -0.246 0.000 1.057 381 I HN 0.150 nan 8.210 nan 0.000 0.413 382 V N 1.224 120.850 119.914 -0.480 0.000 2.295 382 V HA -0.247 3.862 4.120 -0.019 0.000 0.246 382 V C 2.658 178.598 176.094 -0.257 0.000 1.049 382 V CA 1.448 63.488 62.300 -0.433 0.000 1.024 382 V CB -0.526 30.996 31.823 -0.503 0.000 0.648 382 V HN 0.329 nan 8.190 nan 0.000 0.447 383 L N -0.413 120.674 121.223 -0.228 0.000 2.127 383 L HA -0.170 4.158 4.340 -0.019 0.000 0.211 383 L C 2.412 179.189 176.870 -0.154 0.000 1.089 383 L CA 1.134 55.873 54.840 -0.168 0.000 0.757 383 L CB -0.710 41.257 42.059 -0.154 0.000 0.899 383 L HN 0.242 nan 8.230 nan 0.000 0.434 384 V N -0.094 119.715 119.914 -0.175 0.000 2.323 384 V HA -0.238 3.871 4.120 -0.019 0.000 0.244 384 V C 2.423 178.441 176.094 -0.126 0.000 1.041 384 V CA 1.292 63.500 62.300 -0.153 0.000 1.025 384 V CB -0.295 31.423 31.823 -0.174 0.000 0.656 384 V HN 0.317 nan 8.190 nan 0.000 0.451 385 L N -0.203 120.939 121.223 -0.135 0.000 2.013 385 L HA -0.243 4.086 4.340 -0.019 0.000 0.212 385 L C 2.554 179.370 176.870 -0.089 0.000 1.073 385 L CA 1.856 56.635 54.840 -0.102 0.000 0.753 385 L CB -0.667 41.331 42.059 -0.102 0.000 0.890 385 L HN 0.295 nan 8.230 nan 0.000 0.432 386 K N -0.343 119.996 120.400 -0.101 0.000 2.362 386 K HA -0.035 4.274 4.320 -0.019 0.000 0.200 386 K C 1.306 177.860 176.600 -0.076 0.000 1.046 386 K CA 0.735 56.973 56.287 -0.083 0.000 0.952 386 K CB -0.056 32.391 32.500 -0.087 0.000 0.753 386 K HN 0.532 nan 8.250 nan 0.000 0.466 387 G N 1.450 110.199 108.800 -0.084 0.000 2.157 387 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.239 387 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.239 387 G C 0.448 175.302 174.900 -0.076 0.000 0.982 387 G CA 0.358 45.411 45.100 -0.078 0.000 0.650 387 G HN 0.430 nan 8.290 nan 0.000 0.527 388 E N -0.078 120.073 120.200 -0.082 0.000 2.442 388 E HA 0.496 4.835 4.350 -0.019 0.000 0.195 388 E C 1.144 177.696 176.600 -0.079 0.000 1.030 388 E CA 0.704 57.059 56.400 -0.076 0.000 0.869 388 E CB 0.378 30.032 29.700 -0.077 0.000 0.857 388 E HN 0.873 nan 8.360 nan 0.000 0.505 389 A N 0.200 122.962 122.820 -0.096 0.000 2.556 389 A HA 0.341 4.650 4.320 -0.019 0.000 0.294 389 A C -0.624 176.894 177.584 -0.110 0.000 1.091 389 A CA -0.739 51.236 52.037 -0.104 0.000 0.704 389 A CB 1.381 20.297 19.000 -0.140 0.000 1.300 389 A HN -0.106 nan 8.150 nan 0.000 0.406 390 D N -0.048 120.292 120.400 -0.100 0.000 2.324 390 D HA 0.437 5.066 4.640 -0.019 0.000 0.212 390 D C 0.685 176.895 176.300 -0.150 0.000 0.984 390 D CA 1.693 55.643 54.000 -0.082 0.000 0.885 390 D CB 0.902 41.703 40.800 0.001 0.000 0.996 390 D HN 0.913 nan 8.370 nan 0.000 0.505 391 A N 0.084 122.723 122.820 -0.303 0.000 2.540 391 A HA 0.676 4.985 4.320 -0.019 0.000 0.291 391 A C -1.856 175.074 177.584 -1.090 0.000 1.083 391 A CA -0.771 50.949 52.037 -0.528 0.000 0.650 391 A CB 0.932 19.697 19.000 -0.393 0.000 1.292 391 A HN 0.148 nan 8.150 nan 0.000 0.435 392 L N -1.392 119.169 121.223 -1.103 0.000 2.947 392 L HA 0.595 4.924 4.340 -0.019 0.000 0.267 392 L C -1.232 175.421 176.870 -0.361 0.000 1.004 392 L CA -0.859 53.338 54.840 -1.072 0.000 0.937 392 L CB 1.833 43.535 42.059 -0.594 0.000 1.496 392 L HN 0.819 nan 8.230 nan 0.000 0.409 393 N N 1.420 120.106 118.700 -0.024 0.000 2.456 393 N HA 0.710 5.439 4.740 -0.019 0.000 0.288 393 N C -1.661 173.900 175.510 0.084 0.000 1.059 393 N CA -0.484 52.648 53.050 0.136 0.000 0.946 393 N CB 1.321 39.879 38.487 0.118 0.000 1.150 393 N HN 0.659 nan 8.380 nan 0.000 0.479 394 L N 1.460 122.749 121.223 0.111 0.000 2.388 394 L HA 0.322 4.651 4.340 -0.019 0.000 0.264 394 L C -0.262 176.563 176.870 -0.076 0.000 0.998 394 L CA -1.054 53.835 54.840 0.081 0.000 0.817 394 L CB 2.033 44.163 42.059 0.119 0.000 1.338 394 L HN 0.599 nan 8.230 nan 0.000 0.414 395 D N 0.662 120.892 120.400 -0.282 0.000 2.357 395 D HA 0.166 4.795 4.640 -0.019 0.000 0.242 395 D C 1.308 177.606 176.300 -0.004 0.000 1.153 395 D CA 0.507 54.117 54.000 -0.651 0.000 0.918 395 D CB 1.715 42.230 40.800 -0.475 0.000 1.181 395 D HN 0.612 nan 8.370 nan 0.000 0.435 396 G N 1.437 110.354 108.800 0.196 0.000 2.469 396 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.220 396 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.220 396 G C 1.387 176.528 174.900 0.402 0.000 1.136 396 G CA 0.781 46.119 45.100 0.396 0.000 0.759 396 G HN 0.627 nan 8.290 nan 0.000 0.562 397 G N -0.463 108.484 108.800 0.245 0.000 2.422 397 G HA2 -0.127 3.822 3.960 -0.019 0.000 0.218 397 G HA3 -0.127 3.822 3.960 -0.019 0.000 0.218 397 G C 1.563 176.548 174.900 0.143 0.000 1.140 397 G CA 0.877 46.052 45.100 0.125 0.000 0.775 397 G HN 0.449 nan 8.290 nan 0.000 0.545 398 Y N 0.217 120.612 120.300 0.159 0.000 2.420 398 Y HA 0.264 4.801 4.550 -0.020 0.000 0.292 398 Y C 2.591 178.557 175.900 0.110 0.000 1.119 398 Y CA -0.531 57.637 58.100 0.113 0.000 1.229 398 Y CB -0.224 38.266 38.460 0.050 0.000 1.026 398 Y HN 0.127 nan 8.280 nan 0.000 0.554 399 I N -1.162 119.581 120.570 0.288 0.000 2.286 399 I HA -0.359 3.800 4.170 -0.019 0.000 0.248 399 I C 2.288 178.523 176.117 0.196 0.000 1.115 399 I CA 1.558 62.992 61.300 0.222 0.000 1.392 399 I CB -0.404 37.777 38.000 0.301 0.000 1.065 399 I HN 0.196 nan 8.210 nan 0.000 0.418 400 Y N 1.722 122.116 120.300 0.158 0.000 2.097 400 Y HA -0.317 4.221 4.550 -0.019 0.000 0.282 400 Y C 2.720 178.602 175.900 -0.030 0.000 1.152 400 Y CA 2.388 60.564 58.100 0.126 0.000 1.136 400 Y CB -0.648 37.854 38.460 0.070 0.000 0.975 400 Y HN 0.029 nan 8.280 nan 0.000 0.498 401 T N 0.892 115.533 114.554 0.144 0.000 2.684 401 T HA -0.247 4.092 4.350 -0.019 0.000 0.267 401 T C 2.094 176.753 174.700 -0.069 0.000 1.036 401 T CA 1.695 63.823 62.100 0.046 0.000 1.148 401 T CB -0.905 68.103 68.868 0.233 0.000 0.863 401 T HN 0.529 nan 8.240 nan 0.000 0.436 402 A N 1.376 124.177 122.820 -0.032 0.000 1.883 402 A HA 0.052 4.360 4.320 -0.019 0.000 0.217 402 A C 2.650 180.063 177.584 -0.286 0.000 1.186 402 A CA 2.018 53.998 52.037 -0.094 0.000 0.624 402 A CB -1.429 17.540 19.000 -0.053 0.000 0.822 402 A HN 0.526 nan 8.150 nan 0.000 0.444 403 G N -0.586 107.869 108.800 -0.576 0.000 2.422 403 G HA2 -0.220 3.729 3.960 -0.019 0.000 0.218 403 G HA3 -0.220 3.729 3.960 -0.019 0.000 0.218 403 G C 1.600 175.830 174.900 -1.117 0.000 1.146 403 G CA 0.980 45.344 45.100 -1.226 0.000 0.769 403 G HN 0.536 nan 8.290 nan 0.000 0.547 404 K N -0.420 119.453 120.400 -0.877 0.000 2.362 404 K HA -0.026 4.283 4.320 -0.019 0.000 0.200 404 K C 1.821 178.274 176.600 -0.244 0.000 1.046 404 K CA 0.638 56.650 56.287 -0.458 0.000 0.952 404 K CB -0.172 32.081 32.500 -0.411 0.000 0.753 404 K HN 0.334 nan 8.250 nan 0.000 0.466 405 c N 0.100 118.573 118.600 -0.212 0.000 2.697 405 c HA 0.209 4.768 4.570 -0.019 0.000 0.267 405 c C 1.472 175.509 174.090 -0.089 0.000 1.278 405 c CA 0.243 56.520 56.329 -0.086 0.000 1.708 405 c CB -0.613 41.903 42.510 0.010 0.000 1.860 405 c HN 0.747 nan 8.230 nan 0.000 0.589 406 G N 0.577 109.294 108.800 -0.138 0.000 2.176 406 G HA2 -0.190 3.759 3.960 -0.019 0.000 0.232 406 G HA3 -0.190 3.759 3.960 -0.019 0.000 0.232 406 G C 0.091 174.947 174.900 -0.073 0.000 0.986 406 G CA -0.283 44.770 45.100 -0.079 0.000 0.643 406 G HN 0.474 nan 8.290 nan 0.000 0.522 407 L N 0.922 122.079 121.223 -0.111 0.000 2.452 407 L HA 0.571 4.900 4.340 -0.019 0.000 0.267 407 L C 1.077 177.918 176.870 -0.049 0.000 1.188 407 L CA -0.368 54.424 54.840 -0.080 0.000 0.821 407 L CB 1.190 43.192 42.059 -0.094 0.000 1.102 407 L HN 0.346 nan 8.230 nan 0.000 0.470 408 V N -0.149 119.759 119.914 -0.010 0.000 2.735 408 V HA 0.566 4.675 4.120 -0.019 0.000 0.310 408 V C -2.632 173.471 176.094 0.014 0.000 1.061 408 V CA -2.641 59.679 62.300 0.034 0.000 0.913 408 V CB 1.531 33.385 31.823 0.052 0.000 1.005 408 V HN 0.519 nan 8.190 nan 0.000 0.428 409 P HA 0.323 nan 4.420 nan 0.000 0.271 409 P C 0.300 177.580 177.300 -0.033 0.000 1.216 409 P CA 0.066 63.116 63.100 -0.084 0.000 0.771 409 P CB 1.393 32.953 31.700 -0.233 0.000 0.864 410 V N 2.903 122.810 119.914 -0.012 0.000 2.950 410 V HA 0.230 4.339 4.120 -0.019 0.000 0.231 410 V C 0.667 176.795 176.094 0.056 0.000 1.205 410 V CA 0.725 63.052 62.300 0.045 0.000 1.239 410 V CB -0.243 31.633 31.823 0.088 0.000 1.050 410 V HN 0.337 nan 8.190 nan 0.000 0.498 411 L N -0.218 121.053 121.223 0.079 0.000 2.409 411 L HA 0.843 5.172 4.340 -0.019 0.000 0.262 411 L C -0.761 176.167 176.870 0.098 0.000 0.992 411 L CA -0.564 54.334 54.840 0.098 0.000 0.817 411 L CB 2.120 44.266 42.059 0.144 0.000 1.350 411 L HN 0.199 nan 8.230 nan 0.000 0.411 412 A N 1.340 124.223 122.820 0.106 0.000 2.337 412 A HA 0.596 4.905 4.320 -0.019 0.000 0.331 412 A C -0.607 177.057 177.584 0.132 0.000 1.137 412 A CA -0.544 51.587 52.037 0.156 0.000 0.807 412 A CB 0.972 20.134 19.000 0.270 0.000 1.250 412 A HN 0.736 nan 8.150 nan 0.000 0.468 413 E N 0.762 121.055 120.200 0.155 0.000 2.344 413 E HA 0.096 4.434 4.350 -0.019 0.000 0.270 413 E C -0.687 175.914 176.600 0.003 0.000 1.021 413 E CA 0.219 56.637 56.400 0.030 0.000 0.887 413 E CB 0.489 30.226 29.700 0.061 0.000 0.997 413 E HN 0.606 nan 8.360 nan 0.000 0.429 414 N N 2.362 121.010 118.700 -0.086 0.000 2.442 414 N HA 0.137 4.865 4.740 -0.019 0.000 0.274 414 N C -0.562 174.880 175.510 -0.114 0.000 1.002 414 N CA -0.618 52.393 53.050 -0.065 0.000 0.910 414 N CB 1.024 39.483 38.487 -0.047 0.000 1.244 414 N HN 0.395 nan 8.380 nan 0.000 0.492 415 R N 1.343 121.785 120.500 -0.097 0.000 2.531 415 R HA 0.254 4.583 4.340 -0.019 0.000 0.260 415 R C -0.168 176.075 176.300 -0.095 0.000 1.144 415 R CA -0.727 55.303 56.100 -0.117 0.000 1.171 415 R CB 0.595 30.819 30.300 -0.128 0.000 1.199 415 R HN 0.260 nan 8.270 nan 0.000 0.594 416 K N 1.538 121.879 120.400 -0.099 0.000 2.237 416 K HA 0.027 4.336 4.320 -0.019 0.000 0.283 416 K C -0.886 175.662 176.600 -0.088 0.000 1.080 416 K CA -0.044 56.192 56.287 -0.085 0.000 0.965 416 K CB 0.157 32.606 32.500 -0.085 0.000 1.098 416 K HN 0.654 nan 8.250 nan 0.000 0.434 417 S N 2.079 117.739 115.700 -0.065 0.000 2.532 417 S HA 0.288 4.747 4.470 -0.019 0.000 0.301 417 S C 0.709 175.284 174.600 -0.042 0.000 1.083 417 S CA -0.394 57.771 58.200 -0.058 0.000 1.025 417 S CB 1.839 65.017 63.200 -0.037 0.000 1.056 417 S HN 0.605 nan 8.310 nan 0.000 0.494 418 S N 1.902 117.574 115.700 -0.046 0.000 2.355 418 S HA 0.177 4.635 4.470 -0.019 0.000 0.216 418 S C 0.876 175.467 174.600 -0.016 0.000 1.037 418 S CA 0.015 58.193 58.200 -0.036 0.000 0.955 418 S CB -0.637 62.533 63.200 -0.049 0.000 0.877 418 S HN 0.753 nan 8.310 nan 0.000 0.488 419 K N 1.926 122.313 120.400 -0.021 0.000 2.524 419 K HA -0.087 4.221 4.320 -0.019 0.000 0.279 419 K C -0.819 175.817 176.600 0.059 0.000 0.993 419 K CA 0.764 57.037 56.287 -0.023 0.000 1.030 419 K CB -0.585 31.889 32.500 -0.043 0.000 0.891 419 K HN 0.669 nan 8.250 nan 0.000 0.488 420 H N 0.491 119.544 119.070 -0.027 0.000 3.012 420 H HA -0.135 4.409 4.556 -0.020 0.000 0.346 420 H C 0.581 175.895 175.328 -0.022 0.000 1.292 420 H CA 0.728 56.763 56.048 -0.022 0.000 1.211 420 H CB -1.018 28.731 29.762 -0.021 0.000 1.537 420 H HN 0.702 nan 8.280 nan 0.000 0.446 421 S N -1.773 113.973 115.700 0.076 0.000 2.524 421 S HA -0.050 4.408 4.470 -0.019 0.000 0.216 421 S C 2.093 176.712 174.600 0.032 0.000 0.987 421 S CA 0.410 58.633 58.200 0.038 0.000 0.909 421 S CB 0.557 63.762 63.200 0.009 0.000 0.781 421 S HN 0.544 nan 8.310 nan 0.000 0.521 422 S N 1.541 117.267 115.700 0.044 0.000 2.439 422 S HA 0.265 4.724 4.470 -0.019 0.000 0.224 422 S C 0.647 175.264 174.600 0.029 0.000 1.029 422 S CA -0.413 57.805 58.200 0.031 0.000 0.946 422 S CB -0.751 62.467 63.200 0.030 0.000 0.797 422 S HN 0.471 nan 8.310 nan 0.000 0.504 423 L N 2.927 124.176 121.223 0.042 0.000 2.426 423 L HA 0.256 4.585 4.340 -0.019 0.000 0.271 423 L C -0.077 176.794 176.870 0.001 0.000 1.169 423 L CA -0.514 54.336 54.840 0.015 0.000 0.836 423 L CB 0.175 42.230 42.059 -0.008 0.000 1.112 423 L HN 0.197 nan 8.230 nan 0.000 0.465 424 D N 0.678 121.076 120.400 -0.004 0.000 2.443 424 D HA -0.076 4.553 4.640 -0.019 0.000 0.239 424 D C 0.835 177.127 176.300 -0.013 0.000 1.136 424 D CA -0.061 53.936 54.000 -0.005 0.000 0.879 424 D CB 1.053 41.852 40.800 -0.003 0.000 1.195 424 D HN 0.682 nan 8.370 nan 0.000 0.443 425 c N 2.690 121.282 118.600 -0.012 0.000 2.403 425 c HA -0.169 4.389 4.570 -0.019 0.000 0.277 425 c C 2.575 176.655 174.090 -0.017 0.000 1.248 425 c CA 0.614 56.932 56.329 -0.019 0.000 1.762 425 c CB -0.678 41.822 42.510 -0.018 0.000 2.014 425 c HN 0.562 nan 8.230 nan 0.000 0.486 426 V N 0.884 120.794 119.914 -0.006 0.000 2.568 426 V HA -0.156 3.953 4.120 -0.019 0.000 0.253 426 V C 2.037 178.129 176.094 -0.003 0.000 1.072 426 V CA 2.112 64.412 62.300 0.001 0.000 1.084 426 V CB -0.504 31.324 31.823 0.008 0.000 0.676 426 V HN 0.659 nan 8.190 nan 0.000 0.469 427 L N -1.033 120.181 121.223 -0.015 0.000 2.808 427 L HA 0.266 4.595 4.340 -0.019 0.000 0.246 427 L C 1.102 177.936 176.870 -0.061 0.000 1.153 427 L CA -0.060 54.765 54.840 -0.025 0.000 0.956 427 L CB 0.108 42.156 42.059 -0.019 0.000 1.270 427 L HN 0.108 nan 8.230 nan 0.000 0.528 428 R N 2.142 122.600 120.500 -0.069 0.000 2.340 428 R HA 0.283 4.612 4.340 -0.019 0.000 0.300 428 R C -2.331 173.899 176.300 -0.117 0.000 1.069 428 R CA -1.571 54.453 56.100 -0.127 0.000 0.984 428 R CB 0.885 31.135 30.300 -0.083 0.000 1.003 428 R HN -0.156 nan 8.270 nan 0.000 0.459 429 P HA -0.006 nan 4.420 nan 0.000 0.269 429 P C -0.718 176.551 177.300 -0.051 0.000 1.215 429 P CA 0.004 63.042 63.100 -0.103 0.000 0.780 429 P CB 0.626 32.245 31.700 -0.135 0.000 0.898 430 T N -1.732 112.817 114.554 -0.008 0.000 2.869 430 T HA 0.230 4.569 4.350 -0.019 0.000 0.295 430 T C 0.714 175.403 174.700 -0.019 0.000 0.987 430 T CA -0.395 61.710 62.100 0.008 0.000 1.109 430 T CB 0.826 69.730 68.868 0.060 0.000 0.932 430 T HN 0.330 nan 8.240 nan 0.000 0.518 431 E N 1.330 121.518 120.200 -0.021 0.000 2.452 431 E HA 0.389 4.728 4.350 -0.019 0.000 0.197 431 E C 1.110 177.668 176.600 -0.070 0.000 1.022 431 E CA 0.203 56.580 56.400 -0.039 0.000 0.890 431 E CB 0.115 29.795 29.700 -0.032 0.000 0.918 431 E HN 1.135 nan 8.360 nan 0.000 0.496 432 G N 0.693 109.458 108.800 -0.058 0.000 2.707 432 G HA2 -0.214 3.734 3.960 -0.019 0.000 0.686 432 G HA3 -0.214 3.734 3.960 -0.019 0.000 0.686 432 G C -0.923 173.942 174.900 -0.059 0.000 1.315 432 G CA -0.412 44.617 45.100 -0.117 0.000 0.832 432 G HN 0.201 nan 8.290 nan 0.000 0.573 433 Y N -2.083 118.138 120.300 -0.132 0.000 2.570 433 Y HA 0.818 5.359 4.550 -0.014 0.000 0.345 433 Y C 0.068 175.861 175.900 -0.178 0.000 1.014 433 Y CA -1.975 56.030 58.100 -0.160 0.000 1.063 433 Y CB 1.374 39.733 38.460 -0.167 0.000 1.272 433 Y HN 0.547 nan 8.280 nan 0.000 0.477 434 L N 3.330 124.554 121.223 0.002 0.000 2.261 434 L HA 0.633 4.962 4.340 -0.019 0.000 0.289 434 L C 0.182 177.087 176.870 0.058 0.000 1.059 434 L CA -0.926 53.847 54.840 -0.111 0.000 0.816 434 L CB 0.871 42.821 42.059 -0.183 0.000 1.191 434 L HN 0.891 nan 8.230 nan 0.000 0.431 435 A N 4.676 127.523 122.820 0.046 0.000 2.404 435 A HA 0.575 4.884 4.320 -0.019 0.000 0.273 435 A C 0.048 177.738 177.584 0.177 0.000 1.144 435 A CA -0.364 51.767 52.037 0.157 0.000 0.806 435 A CB 0.363 19.424 19.000 0.102 0.000 1.080 435 A HN 0.577 nan 8.150 nan 0.000 0.509 436 V N -0.756 119.284 119.914 0.209 0.000 3.155 436 V HA 0.972 5.080 4.120 -0.019 0.000 0.313 436 V C 0.015 176.272 176.094 0.273 0.000 1.162 436 V CA -0.590 61.838 62.300 0.214 0.000 1.048 436 V CB 1.624 33.543 31.823 0.160 0.000 1.092 436 V HN 1.570 nan 8.190 nan 0.000 0.447 437 A N 1.414 124.387 122.820 0.256 0.000 2.311 437 A HA 0.831 5.140 4.320 -0.019 0.000 0.306 437 A C -0.642 177.000 177.584 0.096 0.000 1.189 437 A CA -0.572 51.585 52.037 0.200 0.000 0.791 437 A CB 1.023 20.285 19.000 0.436 0.000 1.172 437 A HN 1.292 nan 8.150 nan 0.000 0.481 438 V N 2.715 122.637 119.914 0.013 0.000 2.630 438 V HA 0.756 4.865 4.120 -0.019 0.000 0.305 438 V C 0.342 176.481 176.094 0.074 0.000 1.046 438 V CA -0.439 61.920 62.300 0.098 0.000 0.934 438 V CB 1.198 33.125 31.823 0.173 0.000 1.003 438 V HN 1.180 nan 8.190 nan 0.000 0.451 439 V N 0.658 120.666 119.914 0.158 0.000 3.181 439 V HA 0.775 4.883 4.120 -0.019 0.000 0.308 439 V C -0.761 175.435 176.094 0.170 0.000 1.214 439 V CA -1.354 61.016 62.300 0.116 0.000 1.053 439 V CB 2.150 34.009 31.823 0.059 0.000 1.069 439 V HN 0.638 nan 8.190 nan 0.000 0.441 440 K N 1.743 122.165 120.400 0.037 0.000 2.322 440 K HA 0.346 4.655 4.320 -0.019 0.000 0.283 440 K C 1.003 177.539 176.600 -0.106 0.000 1.042 440 K CA 0.120 56.325 56.287 -0.136 0.000 0.958 440 K CB 1.178 33.584 32.500 -0.157 0.000 0.984 440 K HN 0.853 nan 8.250 nan 0.000 0.473 441 K N 2.977 123.282 120.400 -0.159 0.000 2.026 441 K HA -0.157 4.152 4.320 -0.019 0.000 0.208 441 K C 1.351 177.903 176.600 -0.080 0.000 1.048 441 K CA 1.645 57.880 56.287 -0.087 0.000 0.929 441 K CB -0.102 32.340 32.500 -0.097 0.000 0.713 441 K HN 0.639 nan 8.250 nan 0.000 0.439 442 A N 1.667 124.419 122.820 -0.114 0.000 2.139 442 A HA -0.167 4.142 4.320 -0.019 0.000 0.221 442 A C 1.323 178.870 177.584 -0.061 0.000 1.159 442 A CA 1.302 53.288 52.037 -0.086 0.000 0.662 442 A CB -0.536 18.402 19.000 -0.103 0.000 0.796 442 A HN 0.395 nan 8.150 nan 0.000 0.463 443 N N 1.452 120.116 118.700 -0.059 0.000 3.245 443 N HA 0.100 4.829 4.740 -0.019 0.000 0.296 443 N C -0.720 174.779 175.510 -0.018 0.000 1.254 443 N CA -0.003 53.025 53.050 -0.036 0.000 1.190 443 N CB -0.396 38.071 38.487 -0.034 0.000 1.460 443 N HN 0.548 nan 8.380 nan 0.000 0.538 444 E N -0.770 119.419 120.200 -0.017 0.000 2.437 444 E HA 0.203 4.542 4.350 -0.019 0.000 0.263 444 E C 1.121 177.723 176.600 0.003 0.000 1.030 444 E CA 0.641 57.038 56.400 -0.006 0.000 0.934 444 E CB 0.408 30.103 29.700 -0.009 0.000 0.943 444 E HN 0.505 nan 8.360 nan 0.000 0.444 445 G N 1.648 110.456 108.800 0.013 0.000 2.234 445 G HA2 -0.302 3.647 3.960 -0.019 0.000 0.260 445 G HA3 -0.302 3.647 3.960 -0.019 0.000 0.260 445 G C 0.009 174.926 174.900 0.028 0.000 0.987 445 G CA 0.297 45.408 45.100 0.019 0.000 0.625 445 G HN 0.402 nan 8.290 nan 0.000 0.532 446 L N 3.028 124.268 121.223 0.029 0.000 2.369 446 L HA 0.686 5.015 4.340 -0.019 0.000 0.279 446 L C 0.836 177.749 176.870 0.072 0.000 1.108 446 L CA 0.702 55.566 54.840 0.040 0.000 0.852 446 L CB 0.519 42.597 42.059 0.031 0.000 1.169 446 L HN 0.614 nan 8.230 nan 0.000 0.452 447 T N 1.167 115.777 114.554 0.093 0.000 2.773 447 T HA 0.200 4.538 4.350 -0.019 0.000 0.278 447 T C 0.691 175.517 174.700 0.209 0.000 1.011 447 T CA -0.506 61.685 62.100 0.152 0.000 1.014 447 T CB 0.355 69.311 68.868 0.146 0.000 1.293 447 T HN 0.698 nan 8.240 nan 0.000 0.554 448 W N 1.348 122.708 121.300 0.100 0.000 2.363 448 W HA -0.124 4.524 4.660 -0.020 0.000 0.296 448 W C 1.071 177.672 176.519 0.135 0.000 1.212 448 W CA 1.553 58.980 57.345 0.136 0.000 1.260 448 W CB -0.453 29.072 29.460 0.108 0.000 1.131 448 W HN 0.669 nan 8.180 nan 0.000 0.530 449 N N 0.498 119.336 118.700 0.231 0.000 2.512 449 N HA -0.121 4.608 4.740 -0.019 0.000 0.183 449 N C 1.170 176.705 175.510 0.042 0.000 1.073 449 N CA 1.451 54.577 53.050 0.127 0.000 0.911 449 N CB -0.338 38.238 38.487 0.148 0.000 0.964 449 N HN 0.110 nan 8.380 nan 0.000 0.447 450 S N -0.474 115.243 115.700 0.028 0.000 2.624 450 S HA 0.262 4.721 4.470 -0.019 0.000 0.246 450 S C 1.067 175.640 174.600 -0.044 0.000 1.072 450 S CA -0.488 57.706 58.200 -0.009 0.000 1.045 450 S CB 0.064 63.270 63.200 0.010 0.000 0.851 450 S HN -0.081 nan 8.310 nan 0.000 0.480 451 L N 1.607 122.787 121.223 -0.072 0.000 2.270 451 L HA 0.368 4.697 4.340 -0.019 0.000 0.210 451 L C 1.203 177.846 176.870 -0.377 0.000 1.104 451 L CA 0.865 55.669 54.840 -0.060 0.000 0.804 451 L CB -0.636 41.451 42.059 0.047 0.000 0.937 451 L HN 0.402 nan 8.230 nan 0.000 0.450 452 K N 0.912 120.904 120.400 -0.680 0.000 2.504 452 K HA -0.157 4.152 4.320 -0.019 0.000 0.278 452 K C -0.012 176.211 176.600 -0.630 0.000 1.025 452 K CA 0.680 56.250 56.287 -1.195 0.000 1.093 452 K CB 0.085 32.181 32.500 -0.673 0.000 0.873 452 K HN 0.212 nan 8.250 nan 0.000 0.483 453 D N 1.228 121.260 120.400 -0.614 0.000 3.076 453 D HA -0.165 4.464 4.640 -0.019 0.000 0.218 453 D C -0.467 175.776 176.300 -0.094 0.000 1.156 453 D CA 1.160 55.006 54.000 -0.257 0.000 0.921 453 D CB -0.369 40.318 40.800 -0.189 0.000 1.113 453 D HN 0.472 nan 8.370 nan 0.000 0.418 454 K N 0.261 120.649 120.400 -0.021 0.000 2.240 454 K HA 0.454 4.763 4.320 -0.019 0.000 0.237 454 K C 0.747 177.488 176.600 0.235 0.000 1.027 454 K CA -0.434 55.916 56.287 0.105 0.000 0.937 454 K CB 0.854 33.423 32.500 0.115 0.000 1.171 454 K HN -0.039 nan 8.250 nan 0.000 0.479 455 K N 1.112 121.581 120.400 0.114 0.000 2.234 455 K HA 0.212 4.521 4.320 -0.019 0.000 0.277 455 K C -0.168 176.387 176.600 -0.074 0.000 1.038 455 K CA -0.287 56.031 56.287 0.052 0.000 0.888 455 K CB 1.136 33.635 32.500 -0.002 0.000 1.091 455 K HN 0.645 nan 8.250 nan 0.000 0.467 456 S N 0.888 116.462 115.700 -0.210 0.000 2.621 456 S HA 0.559 5.018 4.470 -0.019 0.000 0.302 456 S C -0.466 173.988 174.600 -0.245 0.000 1.093 456 S CA -0.870 57.053 58.200 -0.460 0.000 1.017 456 S CB 1.164 63.653 63.200 -1.184 0.000 1.077 456 S HN 0.590 nan 8.310 nan 0.000 0.517 457 c N 3.047 121.442 118.600 -0.343 0.000 2.346 457 c HA 0.601 5.160 4.570 -0.019 0.000 0.326 457 c C -0.267 173.749 174.090 -0.123 0.000 1.224 457 c CA -0.654 55.582 56.329 -0.154 0.000 1.408 457 c CB -0.682 41.703 42.510 -0.208 0.000 2.089 457 c HN 0.896 nan 8.230 nan 0.000 0.456 458 H N 1.257 120.405 119.070 0.131 0.000 2.529 458 H HA 0.258 4.803 4.556 -0.019 0.000 0.348 458 H C 1.071 176.464 175.328 0.108 0.000 1.152 458 H CA -0.033 56.148 56.048 0.222 0.000 1.202 458 H CB 1.990 31.949 29.762 0.329 0.000 1.562 458 H HN 0.709 nan 8.280 nan 0.000 0.515 459 T N 0.442 115.089 114.554 0.154 0.000 2.652 459 T HA 0.062 4.401 4.350 -0.019 0.000 0.267 459 T C 0.843 175.472 174.700 -0.119 0.000 1.039 459 T CA 0.831 62.872 62.100 -0.098 0.000 1.153 459 T CB 0.126 68.831 68.868 -0.272 0.000 0.863 459 T HN 0.728 nan 8.240 nan 0.000 0.428 460 A N -0.385 122.451 122.820 0.027 0.000 2.581 460 A HA 0.562 4.870 4.320 -0.019 0.000 0.294 460 A C -0.655 176.897 177.584 -0.054 0.000 1.035 460 A CA -0.832 51.244 52.037 0.066 0.000 0.684 460 A CB 0.776 19.910 19.000 0.223 0.000 1.282 460 A HN 0.313 nan 8.150 nan 0.000 0.417 461 V N 2.160 121.890 119.914 -0.307 0.000 2.901 461 V HA 0.249 4.358 4.120 -0.019 0.000 0.307 461 V C 0.899 176.674 176.094 -0.532 0.000 1.084 461 V CA 1.801 63.537 62.300 -0.940 0.000 1.184 461 V CB 0.533 31.698 31.823 -1.096 0.000 0.941 461 V HN 1.105 nan 8.190 nan 0.000 0.493 462 D N 0.686 120.727 120.400 -0.599 0.000 2.946 462 D HA -0.151 4.478 4.640 -0.019 0.000 0.202 462 D C 0.545 176.704 176.300 -0.235 0.000 1.068 462 D CA 1.187 55.062 54.000 -0.210 0.000 1.011 462 D CB -0.553 40.173 40.800 -0.123 0.000 1.105 462 D HN 0.693 nan 8.370 nan 0.000 0.425 463 R N -0.145 120.261 120.500 -0.156 0.000 2.549 463 R HA 0.487 4.816 4.340 -0.019 0.000 0.267 463 R C 1.593 177.950 176.300 0.096 0.000 1.045 463 R CA -0.112 55.885 56.100 -0.173 0.000 1.115 463 R CB 0.622 30.803 30.300 -0.198 0.000 1.121 463 R HN -0.086 nan 8.270 nan 0.000 0.543 464 T N 0.957 115.599 114.554 0.145 0.000 2.614 464 T HA -0.198 4.141 4.350 -0.019 0.000 0.263 464 T C 1.764 176.569 174.700 0.175 0.000 1.055 464 T CA 1.855 64.072 62.100 0.195 0.000 1.162 464 T CB -0.213 68.705 68.868 0.082 0.000 0.863 464 T HN 0.730 nan 8.240 nan 0.000 0.414 465 A N 0.979 123.961 122.820 0.271 0.000 1.970 465 A HA 0.315 4.624 4.320 -0.019 0.000 0.216 465 A C 2.473 180.224 177.584 0.278 0.000 1.170 465 A CA 1.397 53.610 52.037 0.293 0.000 0.645 465 A CB -0.934 18.349 19.000 0.472 0.000 0.816 465 A HN 0.525 nan 8.150 nan 0.000 0.447 466 G N -3.094 105.864 108.800 0.264 0.000 2.813 466 G HA2 0.077 4.026 3.960 -0.019 0.000 0.209 466 G HA3 0.077 4.026 3.960 -0.019 0.000 0.209 466 G C 1.016 176.176 174.900 0.432 0.000 1.150 466 G CA 0.815 46.108 45.100 0.322 0.000 0.785 466 G HN 0.611 nan 8.290 nan 0.000 0.535 467 W N -0.520 120.813 121.300 0.056 0.000 5.441 467 W HA 0.033 4.681 4.660 -0.020 0.000 0.169 467 W C 1.117 177.582 176.519 -0.091 0.000 1.574 467 W CA 0.187 57.519 57.345 -0.023 0.000 2.017 467 W CB -0.365 29.049 29.460 -0.076 0.000 0.678 467 W HN 0.050 nan 8.180 nan 0.000 1.088 468 N N 1.817 120.583 118.700 0.110 0.000 2.069 468 N HA -0.183 4.546 4.740 -0.019 0.000 0.191 468 N C 1.546 177.025 175.510 -0.052 0.000 1.031 468 N CA 2.344 55.406 53.050 0.020 0.000 0.852 468 N CB -0.726 37.871 38.487 0.183 0.000 1.018 468 N HN 0.097 nan 8.380 nan 0.000 0.423 469 I N 1.740 122.314 120.570 0.007 0.000 2.094 469 I HA -0.144 4.014 4.170 -0.019 0.000 0.234 469 I C -0.572 175.490 176.117 -0.092 0.000 1.063 469 I CA 1.279 62.571 61.300 -0.014 0.000 1.328 469 I CB -2.508 35.498 38.000 0.009 0.000 1.058 469 I HN 0.086 nan 8.210 nan 0.000 0.400 470 P HA -0.188 nan 4.420 nan 0.000 0.216 470 P C 1.883 178.995 177.300 -0.314 0.000 1.153 470 P CA 1.820 64.770 63.100 -0.251 0.000 0.858 470 P CB -0.127 31.015 31.700 -0.930 0.000 0.789 471 M N -1.010 118.274 119.600 -0.527 0.000 2.288 471 M HA 0.044 4.512 4.480 -0.019 0.000 0.266 471 M C 2.460 178.534 176.300 -0.376 0.000 1.072 471 M CA 1.620 56.544 55.300 -0.627 0.000 1.132 471 M CB -2.044 29.778 32.600 -1.296 0.000 1.386 471 M HN -0.003 nan 8.290 nan 0.000 0.432 472 G N 0.488 109.121 108.800 -0.279 0.000 2.402 472 G HA2 -0.130 3.818 3.960 -0.019 0.000 0.216 472 G HA3 -0.130 3.818 3.960 -0.019 0.000 0.216 472 G C 1.695 176.542 174.900 -0.088 0.000 1.162 472 G CA 0.372 45.386 45.100 -0.144 0.000 0.777 472 G HN 0.356 nan 8.290 nan 0.000 0.539 473 L N 0.033 121.226 121.223 -0.050 0.000 1.989 473 L HA -0.073 4.256 4.340 -0.019 0.000 0.211 473 L C 2.877 179.773 176.870 0.043 0.000 1.071 473 L CA 0.922 55.791 54.840 0.049 0.000 0.749 473 L CB -0.404 41.759 42.059 0.174 0.000 0.890 473 L HN 0.190 nan 8.230 nan 0.000 0.431 474 I N -1.004 119.519 120.570 -0.079 0.000 2.127 474 I HA -0.297 3.862 4.170 -0.019 0.000 0.241 474 I C 2.501 178.451 176.117 -0.279 0.000 1.075 474 I CA 1.223 62.318 61.300 -0.343 0.000 1.334 474 I CB -0.343 37.197 38.000 -0.766 0.000 1.040 474 I HN -0.005 nan 8.210 nan 0.000 0.405 475 V N 1.198 120.997 119.914 -0.191 0.000 2.282 475 V HA -0.346 3.763 4.120 -0.019 0.000 0.249 475 V C 2.209 178.267 176.094 -0.061 0.000 1.057 475 V CA 2.291 64.539 62.300 -0.086 0.000 1.032 475 V CB -0.884 30.941 31.823 0.002 0.000 0.645 475 V HN 0.453 nan 8.190 nan 0.000 0.447 476 N N -0.162 118.510 118.700 -0.046 0.000 2.069 476 N HA -0.201 4.528 4.740 -0.019 0.000 0.191 476 N C 1.934 177.436 175.510 -0.013 0.000 1.031 476 N CA 1.609 54.646 53.050 -0.021 0.000 0.852 476 N CB -0.338 38.142 38.487 -0.012 0.000 1.018 476 N HN 0.597 nan 8.380 nan 0.000 0.423 477 Q N -0.941 118.853 119.800 -0.010 0.000 2.172 477 Q HA -0.030 4.299 4.340 -0.019 0.000 0.200 477 Q C 1.660 177.655 176.000 -0.007 0.000 0.964 477 Q CA 1.571 57.384 55.803 0.016 0.000 0.855 477 Q CB 0.001 28.789 28.738 0.084 0.000 0.918 477 Q HN 0.592 nan 8.270 nan 0.000 0.444 478 T N -4.186 110.336 114.554 -0.055 0.000 3.057 478 T HA 0.208 4.547 4.350 -0.019 0.000 0.254 478 T C 1.415 176.106 174.700 -0.015 0.000 1.094 478 T CA 0.481 62.563 62.100 -0.029 0.000 1.088 478 T CB 0.412 69.248 68.868 -0.054 0.000 0.934 478 T HN 0.391 nan 8.240 nan 0.000 0.497 479 G N 0.804 109.591 108.800 -0.021 0.000 2.153 479 G HA2 -0.227 3.722 3.960 -0.019 0.000 0.252 479 G HA3 -0.227 3.722 3.960 -0.019 0.000 0.252 479 G C 0.077 174.968 174.900 -0.015 0.000 0.994 479 G CA 0.409 45.501 45.100 -0.013 0.000 0.698 479 G HN 1.055 nan 8.290 nan 0.000 0.521 480 S N -1.999 113.687 115.700 -0.024 0.000 2.526 480 S HA 0.530 4.988 4.470 -0.019 0.000 0.293 480 S C 1.030 175.607 174.600 -0.039 0.000 1.092 480 S CA 0.088 58.271 58.200 -0.028 0.000 0.980 480 S CB 1.517 64.705 63.200 -0.019 0.000 1.048 480 S HN 0.593 nan 8.310 nan 0.000 0.483 481 c N 3.556 122.116 118.600 -0.066 0.000 2.697 481 c HA 0.439 4.998 4.570 -0.019 0.000 0.267 481 c C 1.722 175.617 174.090 -0.325 0.000 1.278 481 c CA 0.278 56.534 56.329 -0.121 0.000 1.708 481 c CB -1.676 40.771 42.510 -0.104 0.000 1.860 481 c HN 0.856 nan 8.230 nan 0.000 0.589 482 A N 0.837 123.530 122.820 -0.211 0.000 3.074 482 A HA 0.344 4.653 4.320 -0.019 0.000 0.251 482 A C 1.017 178.516 177.584 -0.141 0.000 1.695 482 A CA -0.381 51.516 52.037 -0.233 0.000 1.343 482 A CB -1.104 17.837 19.000 -0.099 0.000 1.078 482 A HN 0.722 nan 8.150 nan 0.000 0.644 483 F N -0.190 119.780 119.950 0.034 0.000 2.451 483 F HA -0.127 4.389 4.527 -0.017 0.000 0.299 483 F C 1.566 177.453 175.800 0.146 0.000 1.101 483 F CA 0.601 58.617 58.000 0.027 0.000 1.436 483 F CB -0.392 38.555 39.000 -0.089 0.000 1.074 483 F HN 0.431 nan 8.300 nan 0.000 0.553 484 D N 0.790 121.336 120.400 0.244 0.000 2.310 484 D HA -0.178 4.450 4.640 -0.019 0.000 0.212 484 D C 1.118 177.546 176.300 0.213 0.000 0.965 484 D CA 1.050 55.228 54.000 0.298 0.000 0.879 484 D CB -0.665 40.210 40.800 0.124 0.000 0.921 484 D HN 0.572 nan 8.370 nan 0.000 0.510 485 E N -1.739 118.550 120.200 0.148 0.000 2.538 485 E HA 0.140 4.479 4.350 -0.019 0.000 0.207 485 E C 0.601 177.257 176.600 0.094 0.000 1.002 485 E CA -0.443 56.017 56.400 0.101 0.000 0.952 485 E CB 0.069 29.794 29.700 0.041 0.000 1.031 485 E HN 0.115 nan 8.360 nan 0.000 0.476 486 F N 0.496 120.421 119.950 -0.041 0.000 2.149 486 F HA 0.101 4.617 4.527 -0.019 0.000 0.294 486 F C 0.355 175.954 175.800 -0.335 0.000 1.095 486 F CA 0.741 58.592 58.000 -0.248 0.000 1.276 486 F CB 0.306 39.049 39.000 -0.429 0.000 1.023 486 F HN -0.192 nan 8.300 nan 0.000 0.480 487 F N 0.416 120.443 119.950 0.128 0.000 2.385 487 F HA 0.215 4.732 4.527 -0.017 0.000 0.336 487 F C 1.767 177.582 175.800 0.025 0.000 1.100 487 F CA -0.060 57.962 58.000 0.037 0.000 1.116 487 F CB 1.008 40.128 39.000 0.200 0.000 1.166 487 F HN -0.069 nan 8.300 nan 0.000 0.511 488 S N 1.280 117.068 115.700 0.147 0.000 2.368 488 S HA -0.065 4.394 4.470 -0.019 0.000 0.225 488 S C 0.319 174.998 174.600 0.131 0.000 1.030 488 S CA 0.827 59.079 58.200 0.088 0.000 0.999 488 S CB -0.210 63.017 63.200 0.045 0.000 0.844 488 S HN 0.741 nan 8.310 nan 0.000 0.459 489 Q N -0.522 119.379 119.800 0.168 0.000 2.418 489 Q HA 0.721 5.050 4.340 -0.019 0.000 0.282 489 Q C -1.644 174.455 176.000 0.166 0.000 1.044 489 Q CA -0.627 55.264 55.803 0.146 0.000 0.813 489 Q CB 2.580 31.372 28.738 0.089 0.000 1.428 489 Q HN 0.344 nan 8.270 nan 0.000 0.402 490 S N 0.070 115.864 115.700 0.156 0.000 2.596 490 S HA 0.500 4.958 4.470 -0.019 0.000 0.270 490 S C -1.641 173.047 174.600 0.147 0.000 1.155 490 S CA -0.649 57.646 58.200 0.157 0.000 0.827 490 S CB 1.743 65.086 63.200 0.239 0.000 1.130 490 S HN 0.719 nan 8.310 nan 0.000 0.467 491 c N 2.298 120.999 118.600 0.169 0.000 2.321 491 c HA 0.835 5.394 4.570 -0.019 0.000 0.323 491 c C -0.030 174.197 174.090 0.228 0.000 1.191 491 c CA -0.193 56.239 56.329 0.172 0.000 1.455 491 c CB -1.206 41.405 42.510 0.168 0.000 2.083 491 c HN 0.918 nan 8.230 nan 0.000 0.442 492 A N 7.846 130.758 122.820 0.153 0.000 2.842 492 A HA 0.636 4.944 4.320 -0.019 0.000 0.339 492 A C -2.713 174.889 177.584 0.030 0.000 1.177 492 A CA -1.132 50.954 52.037 0.082 0.000 0.797 492 A CB 0.129 19.083 19.000 -0.077 0.000 1.094 492 A HN 0.704 nan 8.150 nan 0.000 0.474 493 P HA 0.158 nan 4.420 nan 0.000 0.261 493 P C 1.263 178.592 177.300 0.047 0.000 1.165 493 P CA 2.508 65.690 63.100 0.136 0.000 0.759 493 P CB 0.644 32.549 31.700 0.342 0.000 0.772 494 G N 1.251 110.059 108.800 0.012 0.000 2.232 494 G HA2 -0.123 3.826 3.960 -0.019 0.000 0.226 494 G HA3 -0.123 3.826 3.960 -0.019 0.000 0.226 494 G C 0.446 175.298 174.900 -0.079 0.000 0.996 494 G CA 0.049 45.131 45.100 -0.031 0.000 0.626 494 G HN 0.839 nan 8.290 nan 0.000 0.509 495 A N 0.053 122.817 122.820 -0.094 0.000 2.240 495 A HA 0.596 4.905 4.320 -0.019 0.000 0.292 495 A C 0.290 177.867 177.584 -0.011 0.000 1.121 495 A CA 0.578 52.569 52.037 -0.076 0.000 0.851 495 A CB 0.257 19.210 19.000 -0.079 0.000 1.167 495 A HN 0.579 nan 8.150 nan 0.000 0.503 496 D N -0.096 120.313 120.400 0.015 0.000 2.363 496 D HA 0.201 4.830 4.640 -0.019 0.000 0.263 496 D C -1.673 174.646 176.300 0.031 0.000 1.258 496 D CA -1.602 52.413 54.000 0.024 0.000 0.907 496 D CB 0.740 41.560 40.800 0.033 0.000 1.107 496 D HN 0.048 nan 8.370 nan 0.000 0.495 497 P HA -0.200 nan 4.420 nan 0.000 0.218 497 P C 0.956 178.277 177.300 0.034 0.000 1.150 497 P CA 1.471 64.588 63.100 0.029 0.000 0.841 497 P CB 0.241 31.952 31.700 0.019 0.000 0.784 498 K N -0.472 119.948 120.400 0.032 0.000 2.186 498 K HA 0.026 4.335 4.320 -0.019 0.000 0.202 498 K C 1.198 177.824 176.600 0.043 0.000 1.052 498 K CA 0.395 56.702 56.287 0.034 0.000 0.965 498 K CB -0.160 32.357 32.500 0.028 0.000 0.746 498 K HN 0.235 nan 8.250 nan 0.000 0.457 499 S N 1.119 116.849 115.700 0.051 0.000 2.589 499 S HA 0.022 4.481 4.470 -0.019 0.000 0.265 499 S C 1.111 175.759 174.600 0.079 0.000 1.342 499 S CA -0.589 57.650 58.200 0.065 0.000 1.005 499 S CB 1.256 64.502 63.200 0.076 0.000 0.909 499 S HN 0.282 nan 8.310 nan 0.000 0.555 500 R N 1.200 121.756 120.500 0.093 0.000 2.316 500 R HA 0.073 4.401 4.340 -0.019 0.000 0.202 500 R C 1.392 177.774 176.300 0.138 0.000 1.029 500 R CA 0.939 57.102 56.100 0.106 0.000 1.018 500 R CB -1.073 29.290 30.300 0.105 0.000 0.888 500 R HN 0.770 nan 8.270 nan 0.000 0.471 501 L N -0.102 121.212 121.223 0.151 0.000 2.376 501 L HA -0.039 4.290 4.340 -0.019 0.000 0.219 501 L C 1.496 178.441 176.870 0.124 0.000 1.133 501 L CA 0.505 55.447 54.840 0.171 0.000 0.816 501 L CB 0.024 42.196 42.059 0.188 0.000 0.933 501 L HN 0.257 nan 8.230 nan 0.000 0.449 502 c N -1.526 117.135 118.600 0.101 0.000 3.228 502 c HA 0.287 4.846 4.570 -0.019 0.000 0.290 502 c C 2.738 176.885 174.090 0.095 0.000 1.301 502 c CA -0.068 56.316 56.329 0.090 0.000 1.703 502 c CB -0.175 42.375 42.510 0.066 0.000 2.141 502 c HN 0.552 nan 8.230 nan 0.000 0.656 503 A N 0.801 123.676 122.820 0.093 0.000 1.958 503 A HA -0.179 4.130 4.320 -0.019 0.000 0.221 503 A C 1.624 179.260 177.584 0.087 0.000 1.178 503 A CA 1.842 53.928 52.037 0.082 0.000 0.642 503 A CB -0.334 18.712 19.000 0.078 0.000 0.816 503 A HN 0.458 nan 8.150 nan 0.000 0.453 504 L N -0.804 120.478 121.223 0.099 0.000 2.592 504 L HA 0.149 4.477 4.340 -0.019 0.000 0.227 504 L C 0.648 177.641 176.870 0.205 0.000 1.127 504 L CA -0.239 54.662 54.840 0.103 0.000 0.884 504 L CB -0.960 41.121 42.059 0.036 0.000 1.065 504 L HN 0.345 nan 8.230 nan 0.000 0.457 505 c N -0.286 118.434 118.600 0.199 0.000 2.605 505 c HA 0.445 5.004 4.570 -0.019 0.000 0.404 505 c C 1.769 175.948 174.090 0.148 0.000 1.284 505 c CA -0.090 56.388 56.329 0.248 0.000 2.199 505 c CB 0.676 43.279 42.510 0.156 0.000 2.647 505 c HN 0.550 nan 8.230 nan 0.000 0.604 506 A N 1.924 124.758 122.820 0.024 0.000 2.390 506 A HA 0.563 4.871 4.320 -0.019 0.000 0.232 506 A C 1.138 178.667 177.584 -0.092 0.000 1.233 506 A CA 0.866 52.857 52.037 -0.076 0.000 0.907 506 A CB -0.772 18.084 19.000 -0.239 0.000 0.967 506 A HN 1.995 nan 8.150 nan 0.000 0.512 507 G N 0.875 109.630 108.800 -0.075 0.000 2.697 507 G HA2 -0.134 3.815 3.960 -0.019 0.000 0.240 507 G HA3 -0.134 3.815 3.960 -0.019 0.000 0.240 507 G C -0.217 174.630 174.900 -0.087 0.000 1.346 507 G CA 0.131 45.196 45.100 -0.059 0.000 0.887 507 G HN 0.979 nan 8.290 nan 0.000 0.569 508 D N -0.585 119.780 120.400 -0.059 0.000 2.469 508 D HA 0.331 4.959 4.640 -0.019 0.000 0.278 508 D C 1.705 177.976 176.300 -0.047 0.000 1.231 508 D CA 0.531 54.498 54.000 -0.054 0.000 1.075 508 D CB -0.121 40.658 40.800 -0.035 0.000 1.121 508 D HN 0.613 nan 8.370 nan 0.000 0.571 509 D N -0.822 119.560 120.400 -0.030 0.000 2.172 509 D HA -0.287 4.342 4.640 -0.019 0.000 0.196 509 D C 0.973 177.263 176.300 -0.016 0.000 0.999 509 D CA 1.511 55.499 54.000 -0.019 0.000 0.856 509 D CB -0.402 40.395 40.800 -0.005 0.000 0.934 509 D HN 0.637 nan 8.370 nan 0.000 0.453 510 Q N -0.479 119.312 119.800 -0.016 0.000 2.204 510 Q HA 0.375 4.704 4.340 -0.019 0.000 0.209 510 Q C 1.006 176.997 176.000 -0.014 0.000 0.861 510 Q CA 0.228 56.025 55.803 -0.011 0.000 0.971 510 Q CB 0.741 29.474 28.738 -0.008 0.000 1.095 510 Q HN 0.433 nan 8.270 nan 0.000 0.486 511 G N 1.150 109.937 108.800 -0.023 0.000 2.168 511 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.257 511 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.257 511 G C 0.044 174.933 174.900 -0.018 0.000 0.997 511 G CA 0.175 45.261 45.100 -0.022 0.000 0.708 511 G HN 0.299 nan 8.290 nan 0.000 0.520 512 L N -0.981 120.230 121.223 -0.020 0.000 2.400 512 L HA 0.543 4.871 4.340 -0.019 0.000 0.264 512 L C 1.019 177.876 176.870 -0.023 0.000 1.061 512 L CA -0.278 54.551 54.840 -0.017 0.000 0.799 512 L CB 0.769 42.818 42.059 -0.016 0.000 1.240 512 L HN 0.089 nan 8.230 nan 0.000 0.461 513 D N -0.140 120.247 120.400 -0.021 0.000 3.012 513 D HA -0.182 4.446 4.640 -0.019 0.000 0.222 513 D C 0.267 176.555 176.300 -0.021 0.000 1.167 513 D CA 0.959 54.944 54.000 -0.026 0.000 0.854 513 D CB -0.873 39.904 40.800 -0.037 0.000 1.107 513 D HN 0.432 nan 8.370 nan 0.000 0.421 514 K N -0.347 120.046 120.400 -0.011 0.000 2.473 514 K HA 0.055 4.364 4.320 -0.019 0.000 0.277 514 K C 0.943 177.552 176.600 0.015 0.000 1.052 514 K CA 0.920 57.208 56.287 0.002 0.000 1.114 514 K CB 0.077 32.584 32.500 0.012 0.000 0.869 514 K HN 0.501 nan 8.250 nan 0.000 0.481 515 c N 2.286 120.905 118.600 0.032 0.000 4.593 515 c HA -0.181 4.378 4.570 -0.019 0.000 0.263 515 c C 0.564 174.671 174.090 0.029 0.000 1.378 515 c CA 0.348 56.707 56.329 0.050 0.000 1.666 515 c CB -2.540 39.998 42.510 0.047 0.000 1.603 515 c HN 0.695 nan 8.230 nan 0.000 0.704 516 V N -0.385 119.524 119.914 -0.007 0.000 2.740 516 V HA 0.441 4.550 4.120 -0.019 0.000 0.303 516 V C -1.056 174.990 176.094 -0.081 0.000 1.054 516 V CA -0.470 61.801 62.300 -0.048 0.000 1.106 516 V CB 0.627 32.402 31.823 -0.081 0.000 0.957 516 V HN 0.402 nan 8.190 nan 0.000 0.486 517 P HA 0.236 nan 4.420 nan 0.000 0.218 517 P C -0.976 175.904 177.300 -0.699 0.000 1.793 517 P CA 0.133 63.149 63.100 -0.139 0.000 0.941 517 P CB -0.600 31.148 31.700 0.080 0.000 1.919 518 N N -1.663 116.463 118.700 -0.957 0.000 2.825 518 N HA 0.091 4.820 4.740 -0.019 0.000 0.253 518 N C 0.670 175.723 175.510 -0.762 0.000 1.426 518 N CA -0.769 51.677 53.050 -1.007 0.000 0.851 518 N CB 0.042 38.282 38.487 -0.411 0.000 1.470 518 N HN -0.198 nan 8.380 nan 0.000 0.517 519 S N -0.684 114.811 115.700 -0.341 0.000 2.493 519 S HA -0.162 4.297 4.470 -0.019 0.000 0.243 519 S C 1.057 175.659 174.600 0.003 0.000 0.991 519 S CA 0.710 58.920 58.200 0.017 0.000 0.957 519 S CB -0.491 62.774 63.200 0.108 0.000 0.756 519 S HN 0.583 nan 8.310 nan 0.000 0.521 520 K N 0.873 121.233 120.400 -0.068 0.000 2.148 520 K HA -0.029 4.279 4.320 -0.019 0.000 0.204 520 K C 0.855 177.432 176.600 -0.038 0.000 1.050 520 K CA 1.117 57.378 56.287 -0.043 0.000 0.942 520 K CB -0.159 32.306 32.500 -0.058 0.000 0.724 520 K HN 0.530 nan 8.250 nan 0.000 0.446 521 E N 2.145 122.325 120.200 -0.034 0.000 2.299 521 E HA -0.048 4.290 4.350 -0.019 0.000 0.272 521 E C 0.634 177.224 176.600 -0.017 0.000 1.043 521 E CA 0.283 56.675 56.400 -0.013 0.000 0.895 521 E CB 1.043 30.772 29.700 0.049 0.000 1.011 521 E HN -0.050 nan 8.360 nan 0.000 0.432 522 K N 3.562 123.853 120.400 -0.182 0.000 2.089 522 K HA -0.213 4.096 4.320 -0.019 0.000 0.210 522 K C 0.216 176.653 176.600 -0.271 0.000 1.048 522 K CA 1.469 57.548 56.287 -0.346 0.000 0.926 522 K CB -0.103 31.967 32.500 -0.716 0.000 0.714 522 K HN 0.625 nan 8.250 nan 0.000 0.448 523 Y N -0.934 119.370 120.300 0.006 0.000 2.583 523 Y HA 0.101 4.639 4.550 -0.020 0.000 0.294 523 Y C -0.085 175.852 175.900 0.062 0.000 1.170 523 Y CA -1.048 57.045 58.100 -0.013 0.000 1.265 523 Y CB -0.809 37.634 38.460 -0.028 0.000 1.119 523 Y HN 0.042 nan 8.280 nan 0.000 0.522 524 Y N 1.081 121.446 120.300 0.107 0.000 2.304 524 Y HA 0.502 5.040 4.550 -0.020 0.000 0.327 524 Y C 0.986 176.942 175.900 0.095 0.000 1.209 524 Y CA 0.471 58.627 58.100 0.092 0.000 1.299 524 Y CB 0.376 38.872 38.460 0.060 0.000 1.249 524 Y HN 0.411 nan 8.280 nan 0.000 0.519 525 G N 3.733 111.898 108.800 -1.058 0.000 2.750 525 G HA2 -0.351 3.597 3.960 -0.019 0.000 0.228 525 G HA3 -0.351 3.597 3.960 -0.019 0.000 0.228 525 G C -0.114 174.621 174.900 -0.275 0.000 1.367 525 G CA 0.191 44.815 45.100 -0.794 0.000 0.871 525 G HN 0.760 nan 8.290 nan 0.000 0.560 526 Y N 0.336 120.588 120.300 -0.081 0.000 2.128 526 Y HA -0.094 4.445 4.550 -0.018 0.000 0.284 526 Y C 3.453 179.395 175.900 0.070 0.000 1.154 526 Y CA 2.550 60.646 58.100 -0.007 0.000 1.149 526 Y CB -0.987 37.448 38.460 -0.041 0.000 0.976 526 Y HN 0.588 nan 8.280 nan 0.000 0.505 527 T N -0.816 113.903 114.554 0.275 0.000 2.737 527 T HA -0.123 4.216 4.350 -0.019 0.000 0.265 527 T C 2.300 177.132 174.700 0.220 0.000 1.038 527 T CA 1.415 63.712 62.100 0.329 0.000 1.144 527 T CB -0.984 68.094 68.868 0.351 0.000 0.866 527 T HN 0.549 nan 8.240 nan 0.000 0.434 528 G N 1.128 110.008 108.800 0.133 0.000 2.418 528 G HA2 -0.032 3.917 3.960 -0.019 0.000 0.217 528 G HA3 -0.032 3.917 3.960 -0.019 0.000 0.217 528 G C 1.832 176.780 174.900 0.080 0.000 1.158 528 G CA 0.866 46.024 45.100 0.097 0.000 0.771 528 G HN 0.575 nan 8.290 nan 0.000 0.545 529 A N 0.160 123.023 122.820 0.072 0.000 1.933 529 A HA 0.099 4.408 4.320 -0.019 0.000 0.218 529 A C 2.153 179.738 177.584 0.001 0.000 1.175 529 A CA 1.485 53.538 52.037 0.028 0.000 0.628 529 A CB -0.484 18.556 19.000 0.066 0.000 0.814 529 A HN 0.358 nan 8.150 nan 0.000 0.444 530 F N 0.551 120.459 119.950 -0.069 0.000 2.163 530 F HA -0.059 4.458 4.527 -0.018 0.000 0.297 530 F C 2.318 178.017 175.800 -0.168 0.000 1.094 530 F CA 1.606 59.562 58.000 -0.073 0.000 1.290 530 F CB -0.332 38.688 39.000 0.033 0.000 1.017 530 F HN 0.232 nan 8.300 nan 0.000 0.483 531 R N -0.316 119.889 120.500 -0.491 0.000 2.105 531 R HA -0.237 4.092 4.340 -0.019 0.000 0.239 531 R C 2.587 178.528 176.300 -0.598 0.000 1.135 531 R CA 1.761 57.203 56.100 -1.097 0.000 0.967 531 R CB -1.276 28.018 30.300 -1.676 0.000 0.861 531 R HN 0.535 nan 8.270 nan 0.000 0.442 532 c N 0.546 118.809 118.600 -0.562 0.000 2.413 532 c HA -0.106 4.452 4.570 -0.019 0.000 0.277 532 c C 2.527 176.311 174.090 -0.511 0.000 1.265 532 c CA 0.990 56.796 56.329 -0.872 0.000 1.752 532 c CB -1.073 40.956 42.510 -0.801 0.000 1.998 532 c HN 0.679 nan 8.230 nan 0.000 0.489 533 L N 1.917 122.910 121.223 -0.383 0.000 2.068 533 L HA 0.224 4.553 4.340 -0.019 0.000 0.204 533 L C 2.698 179.442 176.870 -0.209 0.000 1.076 533 L CA 2.348 57.029 54.840 -0.265 0.000 0.753 533 L CB -0.977 40.961 42.059 -0.202 0.000 0.910 533 L HN 0.295 nan 8.230 nan 0.000 0.439 534 A N -0.770 121.862 122.820 -0.312 0.000 2.032 534 A HA -0.222 4.086 4.320 -0.019 0.000 0.221 534 A C 1.951 179.523 177.584 -0.021 0.000 1.165 534 A CA 1.958 53.943 52.037 -0.088 0.000 0.645 534 A CB -0.621 18.355 19.000 -0.040 0.000 0.807 534 A HN 0.672 nan 8.150 nan 0.000 0.453 535 E N -0.210 119.929 120.200 -0.101 0.000 2.419 535 E HA 0.073 4.412 4.350 -0.019 0.000 0.190 535 E C -0.664 175.888 176.600 -0.079 0.000 1.040 535 E CA 0.001 56.370 56.400 -0.051 0.000 0.900 535 E CB 0.115 29.794 29.700 -0.035 0.000 1.054 535 E HN 0.450 nan 8.360 nan 0.000 0.462 536 D N 0.077 120.415 120.400 -0.103 0.000 2.811 536 D HA -0.188 4.441 4.640 -0.019 0.000 0.231 536 D C 1.005 177.242 176.300 -0.106 0.000 1.157 536 D CA 0.392 54.335 54.000 -0.095 0.000 0.716 536 D CB -1.260 39.502 40.800 -0.063 0.000 1.077 536 D HN 0.176 nan 8.370 nan 0.000 0.428 537 V N -0.614 119.198 119.914 -0.170 0.000 2.488 537 V HA 0.042 4.151 4.120 -0.019 0.000 0.246 537 V C 1.727 177.723 176.094 -0.163 0.000 1.046 537 V CA 1.915 64.112 62.300 -0.173 0.000 1.053 537 V CB 0.315 31.944 31.823 -0.324 0.000 0.679 537 V HN 0.394 nan 8.190 nan 0.000 0.458 538 G N -1.501 107.176 108.800 -0.206 0.000 2.511 538 G HA2 0.390 4.339 3.960 -0.019 0.000 0.318 538 G HA3 0.390 4.339 3.960 -0.019 0.000 0.318 538 G C -0.269 174.549 174.900 -0.138 0.000 1.210 538 G CA -0.197 44.802 45.100 -0.167 0.000 0.969 538 G HN 0.087 nan 8.290 nan 0.000 0.484 539 D N -1.165 119.169 120.400 -0.110 0.000 2.240 539 D HA 0.032 4.661 4.640 -0.019 0.000 0.206 539 D C 0.524 176.761 176.300 -0.105 0.000 0.963 539 D CA 0.877 54.830 54.000 -0.078 0.000 0.863 539 D CB 1.160 41.942 40.800 -0.031 0.000 0.973 539 D HN 0.127 nan 8.370 nan 0.000 0.501 540 V N -0.041 119.755 119.914 -0.197 0.000 2.888 540 V HA 0.667 4.776 4.120 -0.019 0.000 0.309 540 V C -1.719 174.054 176.094 -0.535 0.000 1.114 540 V CA -0.760 61.344 62.300 -0.328 0.000 0.940 540 V CB 1.997 33.599 31.823 -0.369 0.000 1.021 540 V HN 0.063 nan 8.190 nan 0.000 0.426 541 A N 5.540 128.060 122.820 -0.501 0.000 2.355 541 A HA 0.883 5.192 4.320 -0.019 0.000 0.317 541 A C -1.355 175.925 177.584 -0.507 0.000 1.094 541 A CA -0.379 51.406 52.037 -0.420 0.000 0.764 541 A CB 1.034 19.983 19.000 -0.085 0.000 1.230 541 A HN 0.741 nan 8.150 nan 0.000 0.448 542 F N 2.869 122.776 119.950 -0.072 0.000 2.293 542 F HA 0.474 4.990 4.527 -0.019 0.000 0.370 542 F C 0.690 176.556 175.800 0.111 0.000 1.090 542 F CA -0.312 57.699 58.000 0.019 0.000 1.133 542 F CB 1.215 40.187 39.000 -0.047 0.000 1.360 542 F HN 0.537 nan 8.300 nan 0.000 0.489 543 V N -0.055 120.025 119.914 0.277 0.000 3.426 543 V HA 0.693 4.802 4.120 -0.019 0.000 0.305 543 V C -0.656 175.594 176.094 0.260 0.000 1.350 543 V CA -1.255 61.240 62.300 0.324 0.000 1.013 543 V CB 1.801 33.757 31.823 0.221 0.000 1.191 543 V HN 0.447 nan 8.190 nan 0.000 0.479 544 K N -0.465 119.984 120.400 0.083 0.000 2.258 544 K HA 0.502 4.811 4.320 -0.019 0.000 0.236 544 K C 0.640 177.196 176.600 -0.072 0.000 1.008 544 K CA -0.115 56.170 56.287 -0.002 0.000 0.869 544 K CB 1.442 33.813 32.500 -0.214 0.000 1.171 544 K HN 0.604 nan 8.250 nan 0.000 0.447 545 N N 0.959 119.648 118.700 -0.020 0.000 2.061 545 N HA -0.252 4.477 4.740 -0.019 0.000 0.193 545 N C 0.588 176.105 175.510 0.011 0.000 1.030 545 N CA 2.516 55.578 53.050 0.020 0.000 0.856 545 N CB -0.283 38.206 38.487 0.004 0.000 1.023 545 N HN 0.705 nan 8.380 nan 0.000 0.424 546 D N -1.312 119.009 120.400 -0.132 0.000 2.149 546 D HA -0.120 4.509 4.640 -0.019 0.000 0.198 546 D C 1.723 177.928 176.300 -0.158 0.000 0.990 546 D CA 1.707 55.611 54.000 -0.160 0.000 0.839 546 D CB -0.523 40.112 40.800 -0.275 0.000 0.948 546 D HN 0.308 nan 8.370 nan 0.000 0.460 547 T N 0.201 114.586 114.554 -0.281 0.000 2.665 547 T HA -0.164 4.175 4.350 -0.019 0.000 0.268 547 T C 2.190 176.539 174.700 -0.586 0.000 1.035 547 T CA 1.075 62.964 62.100 -0.352 0.000 1.151 547 T CB -0.505 68.180 68.868 -0.306 0.000 0.862 547 T HN 0.012 nan 8.240 nan 0.000 0.438 548 V N -0.300 119.225 119.914 -0.648 0.000 2.295 548 V HA -0.176 3.933 4.120 -0.019 0.000 0.246 548 V C 2.174 177.960 176.094 -0.514 0.000 1.049 548 V CA 1.513 63.264 62.300 -0.915 0.000 1.024 548 V CB -0.834 30.661 31.823 -0.547 0.000 0.648 548 V HN 0.553 nan 8.190 nan 0.000 0.447 549 W N 0.431 121.540 121.300 -0.319 0.000 2.355 549 W HA -0.111 4.533 4.660 -0.027 0.000 0.309 549 W C 2.522 178.939 176.519 -0.170 0.000 1.206 549 W CA 1.422 58.653 57.345 -0.190 0.000 1.284 549 W CB -0.531 28.841 29.460 -0.146 0.000 1.145 549 W HN 0.200 nan 8.180 nan 0.000 0.502 550 E N -0.397 119.826 120.200 0.037 0.000 2.401 550 E HA -0.135 4.204 4.350 -0.019 0.000 0.199 550 E C 0.884 177.456 176.600 -0.046 0.000 1.023 550 E CA 0.719 57.111 56.400 -0.014 0.000 0.859 550 E CB -0.232 29.441 29.700 -0.046 0.000 0.780 550 E HN 0.287 nan 8.360 nan 0.000 0.523 551 N N 0.190 118.836 118.700 -0.091 0.000 2.241 551 N HA 0.034 4.763 4.740 -0.019 0.000 0.238 551 N C -0.527 174.977 175.510 -0.009 0.000 1.244 551 N CA 0.260 53.283 53.050 -0.045 0.000 0.880 551 N CB 1.346 39.908 38.487 0.125 0.000 1.179 551 N HN 0.059 nan 8.380 nan 0.000 0.513 552 T N -2.694 111.832 114.554 -0.046 0.000 2.864 552 T HA 0.357 4.696 4.350 -0.019 0.000 0.289 552 T C 0.107 174.786 174.700 -0.034 0.000 1.082 552 T CA -0.532 61.560 62.100 -0.012 0.000 1.009 552 T CB 1.511 70.353 68.868 -0.042 0.000 1.234 552 T HN -0.066 nan 8.240 nan 0.000 0.526 553 N N 0.232 118.922 118.700 -0.017 0.000 2.716 553 N HA -0.152 4.577 4.740 -0.019 0.000 0.250 553 N C 1.111 176.612 175.510 -0.015 0.000 1.033 553 N CA 1.941 54.980 53.050 -0.019 0.000 0.727 553 N CB -1.560 36.905 38.487 -0.036 0.000 0.950 553 N HN 1.696 nan 8.380 nan 0.000 0.541 554 G N -1.252 107.534 108.800 -0.025 0.000 2.179 554 G HA2 -0.371 3.578 3.960 -0.019 0.000 0.260 554 G HA3 -0.371 3.578 3.960 -0.019 0.000 0.260 554 G C 0.676 175.556 174.900 -0.034 0.000 0.977 554 G CA 0.442 45.523 45.100 -0.031 0.000 0.641 554 G HN 0.448 nan 8.290 nan 0.000 0.533 555 E N 0.150 120.332 120.200 -0.030 0.000 2.472 555 E HA 0.012 4.350 4.350 -0.019 0.000 0.200 555 E C 2.152 178.724 176.600 -0.046 0.000 1.046 555 E CA 1.227 57.614 56.400 -0.023 0.000 0.871 555 E CB 0.201 29.900 29.700 -0.001 0.000 0.806 555 E HN 0.594 nan 8.360 nan 0.000 0.533 556 S N -1.048 114.601 115.700 -0.084 0.000 2.807 556 S HA -0.042 4.417 4.470 -0.019 0.000 0.247 556 S C 1.316 175.846 174.600 -0.116 0.000 1.078 556 S CA 1.746 59.876 58.200 -0.116 0.000 0.867 556 S CB 0.201 63.273 63.200 -0.213 0.000 0.797 556 S HN 0.287 nan 8.310 nan 0.000 0.515 557 T N -0.568 113.907 114.554 -0.131 0.000 8.834 557 T HA -0.202 4.136 4.350 -0.019 0.000 0.323 557 T C 0.382 175.005 174.700 -0.129 0.000 2.005 557 T CA 1.322 63.361 62.100 -0.102 0.000 3.227 557 T CB -2.740 66.095 68.868 -0.056 0.000 1.982 557 T HN 1.488 nan 8.240 nan 0.000 0.952 558 A N 3.033 125.732 122.820 -0.201 0.000 2.540 558 A HA 0.419 4.728 4.320 -0.019 0.000 0.239 558 A C 1.630 179.056 177.584 -0.262 0.000 1.061 558 A CA 0.590 52.495 52.037 -0.219 0.000 0.758 558 A CB 0.007 18.805 19.000 -0.338 0.000 0.991 558 A HN 0.702 nan 8.150 nan 0.000 0.502 559 D N 3.015 123.370 120.400 -0.075 0.000 2.268 559 D HA -0.318 4.311 4.640 -0.019 0.000 0.189 559 D C 1.522 177.834 176.300 0.020 0.000 1.010 559 D CA 2.243 56.248 54.000 0.009 0.000 0.862 559 D CB -0.675 40.194 40.800 0.115 0.000 0.943 559 D HN 0.948 nan 8.370 nan 0.000 0.451 560 W N 1.528 122.860 121.300 0.053 0.000 2.519 560 W HA 0.390 5.043 4.660 -0.012 0.000 0.266 560 W C 1.912 178.466 176.519 0.058 0.000 1.253 560 W CA 0.654 58.032 57.345 0.054 0.000 1.274 560 W CB -0.540 28.960 29.460 0.066 0.000 1.114 560 W HN 0.087 nan 8.180 nan 0.000 0.596 561 A N 1.317 123.663 122.820 -0.791 0.000 1.997 561 A HA 0.008 4.317 4.320 -0.019 0.000 0.212 561 A C 2.062 179.486 177.584 -0.266 0.000 1.178 561 A CA 0.851 52.480 52.037 -0.680 0.000 0.698 561 A CB -0.472 17.836 19.000 -1.152 0.000 0.842 561 A HN 0.146 nan 8.150 nan 0.000 0.458 562 K N -0.012 120.255 120.400 -0.222 0.000 2.081 562 K HA -0.276 4.033 4.320 -0.019 0.000 0.222 562 K C 1.249 177.817 176.600 -0.053 0.000 1.055 562 K CA 2.167 58.388 56.287 -0.110 0.000 0.954 562 K CB -0.278 32.180 32.500 -0.069 0.000 0.732 562 K HN 0.445 nan 8.250 nan 0.000 0.458 563 N N 0.377 119.064 118.700 -0.023 0.000 2.362 563 N HA 0.088 4.816 4.740 -0.019 0.000 0.204 563 N C -0.847 174.687 175.510 0.040 0.000 1.166 563 N CA 0.046 53.101 53.050 0.008 0.000 0.831 563 N CB 0.169 38.665 38.487 0.015 0.000 1.008 563 N HN 0.057 nan 8.380 nan 0.000 0.472 564 L N 0.390 121.652 121.223 0.065 0.000 2.326 564 L HA 0.360 4.689 4.340 -0.019 0.000 0.278 564 L C 0.472 177.437 176.870 0.158 0.000 1.092 564 L CA -0.469 54.477 54.840 0.176 0.000 0.810 564 L CB 0.999 43.230 42.059 0.287 0.000 1.153 564 L HN -0.043 nan 8.230 nan 0.000 0.439 565 K N 3.377 123.888 120.400 0.186 0.000 2.376 565 K HA 0.323 4.631 4.320 -0.019 0.000 0.257 565 K C 0.752 177.467 176.600 0.190 0.000 0.939 565 K CA -0.550 55.800 56.287 0.107 0.000 0.809 565 K CB 1.792 34.307 32.500 0.024 0.000 1.121 565 K HN 0.523 nan 8.250 nan 0.000 0.425 566 R N 1.255 121.806 120.500 0.085 0.000 2.119 566 R HA -0.168 4.161 4.340 -0.019 0.000 0.246 566 R C 1.057 177.418 176.300 0.101 0.000 1.146 566 R CA 1.360 57.490 56.100 0.050 0.000 0.962 566 R CB 0.174 30.306 30.300 -0.280 0.000 0.863 566 R HN 0.570 nan 8.270 nan 0.000 0.442 567 E N 0.630 120.838 120.200 0.013 0.000 2.401 567 E HA -0.130 4.209 4.350 -0.019 0.000 0.199 567 E C 0.737 177.301 176.600 -0.059 0.000 1.023 567 E CA 0.828 57.219 56.400 -0.014 0.000 0.859 567 E CB -0.056 29.627 29.700 -0.029 0.000 0.780 567 E HN 0.323 nan 8.360 nan 0.000 0.523 568 D N -0.714 119.602 120.400 -0.141 0.000 2.340 568 D HA 0.006 4.635 4.640 -0.019 0.000 0.220 568 D C -0.108 175.795 176.300 -0.661 0.000 1.039 568 D CA 0.313 54.066 54.000 -0.411 0.000 0.866 568 D CB 0.029 40.495 40.800 -0.556 0.000 0.913 568 D HN 0.050 nan 8.370 nan 0.000 0.523 569 F N 0.218 120.169 119.950 0.003 0.000 2.561 569 F HA 0.494 5.011 4.527 -0.016 0.000 0.321 569 F C 0.766 176.577 175.800 0.018 0.000 1.065 569 F CA -0.946 57.071 58.000 0.028 0.000 0.934 569 F CB 1.752 40.804 39.000 0.086 0.000 1.215 569 F HN -0.501 nan 8.300 nan 0.000 0.471 570 R N 1.410 122.045 120.500 0.225 0.000 2.808 570 R HA 0.648 4.976 4.340 -0.019 0.000 0.272 570 R C -1.547 174.844 176.300 0.153 0.000 0.995 570 R CA -1.024 55.162 56.100 0.144 0.000 0.917 570 R CB 2.451 32.805 30.300 0.090 0.000 1.217 570 R HN 0.609 nan 8.270 nan 0.000 0.471 571 L N 2.338 123.638 121.223 0.127 0.000 2.322 571 L HA 0.546 4.875 4.340 -0.019 0.000 0.279 571 L C -0.087 176.861 176.870 0.130 0.000 1.036 571 L CA -0.849 54.070 54.840 0.131 0.000 0.807 571 L CB 1.143 43.276 42.059 0.123 0.000 1.226 571 L HN 0.257 nan 8.230 nan 0.000 0.433 572 L N 2.463 123.786 121.223 0.166 0.000 2.255 572 L HA 0.375 4.703 4.340 -0.019 0.000 0.289 572 L C -0.394 176.569 176.870 0.154 0.000 1.046 572 L CA -0.528 54.435 54.840 0.205 0.000 0.816 572 L CB 1.067 43.326 42.059 0.334 0.000 1.197 572 L HN 0.682 nan 8.230 nan 0.000 0.427 573 c N 2.953 121.598 118.600 0.074 0.000 2.534 573 c HA 0.208 4.767 4.570 -0.019 0.000 0.385 573 c C 2.100 176.111 174.090 -0.132 0.000 1.264 573 c CA -0.773 55.529 56.329 -0.046 0.000 2.342 573 c CB 0.846 43.327 42.510 -0.049 0.000 2.564 573 c HN 0.822 nan 8.230 nan 0.000 0.603 574 L N 1.454 122.484 121.223 -0.321 0.000 2.265 574 L HA -0.132 4.196 4.340 -0.019 0.000 0.215 574 L C 1.941 178.670 176.870 -0.236 0.000 1.117 574 L CA 1.417 55.951 54.840 -0.509 0.000 0.782 574 L CB -0.479 41.276 42.059 -0.506 0.000 0.914 574 L HN 0.816 nan 8.230 nan 0.000 0.441 575 D N -0.520 119.807 120.400 -0.122 0.000 2.352 575 D HA 0.009 4.637 4.640 -0.019 0.000 0.232 575 D C 1.444 177.756 176.300 0.020 0.000 1.055 575 D CA 0.740 54.713 54.000 -0.046 0.000 0.891 575 D CB -0.088 40.686 40.800 -0.044 0.000 0.897 575 D HN 0.249 nan 8.370 nan 0.000 0.529 576 G N -1.165 107.676 108.800 0.068 0.000 2.176 576 G HA2 -0.266 3.683 3.960 -0.019 0.000 0.253 576 G HA3 -0.266 3.683 3.960 -0.019 0.000 0.253 576 G C 0.471 175.432 174.900 0.102 0.000 0.979 576 G CA 0.420 45.599 45.100 0.131 0.000 0.641 576 G HN 0.512 nan 8.290 nan 0.000 0.530 577 T N 0.068 114.663 114.554 0.068 0.000 2.881 577 T HA 0.682 5.020 4.350 -0.019 0.000 0.278 577 T C 0.440 175.182 174.700 0.070 0.000 0.982 577 T CA -0.193 61.940 62.100 0.055 0.000 0.989 577 T CB 0.866 69.750 68.868 0.027 0.000 1.058 577 T HN 0.348 nan 8.240 nan 0.000 0.529 578 R N 1.302 121.839 120.500 0.060 0.000 2.513 578 R HA 0.509 4.837 4.340 -0.019 0.000 0.301 578 R C -0.689 175.645 176.300 0.055 0.000 0.968 578 R CA -0.713 55.427 56.100 0.067 0.000 0.872 578 R CB 1.561 31.898 30.300 0.062 0.000 1.177 578 R HN 0.454 nan 8.270 nan 0.000 0.444 579 K N 2.769 123.208 120.400 0.064 0.000 2.443 579 K HA 0.495 4.804 4.320 -0.019 0.000 0.251 579 K C -2.680 173.963 176.600 0.072 0.000 0.972 579 K CA -2.224 54.099 56.287 0.060 0.000 0.833 579 K CB 2.297 34.831 32.500 0.056 0.000 1.317 579 K HN 0.229 nan 8.250 nan 0.000 0.441 580 P HA -0.058 nan 4.420 nan 0.000 0.272 580 P C 0.725 178.079 177.300 0.090 0.000 1.240 580 P CA -0.431 62.708 63.100 0.066 0.000 0.791 580 P CB 0.412 32.143 31.700 0.052 0.000 0.978 581 V N -1.506 118.448 119.914 0.068 0.000 3.623 581 V HA -0.058 4.051 4.120 -0.019 0.000 0.274 581 V C 1.044 177.293 176.094 0.260 0.000 1.244 581 V CA 1.827 64.184 62.300 0.094 0.000 1.182 581 V CB -1.985 29.796 31.823 -0.070 0.000 0.925 581 V HN 0.627 nan 8.190 nan 0.000 0.462 582 T N -3.314 111.382 114.554 0.238 0.000 3.044 582 T HA 0.203 4.542 4.350 -0.019 0.000 0.250 582 T C 1.123 175.960 174.700 0.228 0.000 1.081 582 T CA 0.493 62.814 62.100 0.368 0.000 1.040 582 T CB 0.028 69.052 68.868 0.259 0.000 0.962 582 T HN 0.424 nan 8.240 nan 0.000 0.506 583 E N 1.028 121.328 120.200 0.167 0.000 2.370 583 E HA 0.577 4.916 4.350 -0.019 0.000 0.194 583 E C 1.643 178.320 176.600 0.127 0.000 1.057 583 E CA -0.143 56.328 56.400 0.118 0.000 1.011 583 E CB -0.382 29.370 29.700 0.085 0.000 1.132 583 E HN 0.560 nan 8.360 nan 0.000 0.450 584 A N 0.160 123.075 122.820 0.159 0.000 1.933 584 A HA -0.247 4.061 4.320 -0.019 0.000 0.218 584 A C 1.746 179.470 177.584 0.233 0.000 1.175 584 A CA 1.213 53.354 52.037 0.173 0.000 0.628 584 A CB -0.196 18.891 19.000 0.145 0.000 0.814 584 A HN 0.189 nan 8.150 nan 0.000 0.444 585 Q N 0.506 120.393 119.800 0.145 0.000 2.297 585 Q HA -0.098 4.231 4.340 -0.019 0.000 0.208 585 Q C 1.855 177.991 176.000 0.227 0.000 0.981 585 Q CA 1.744 57.640 55.803 0.156 0.000 0.876 585 Q CB -0.639 28.134 28.738 0.059 0.000 0.921 585 Q HN 0.812 nan 8.270 nan 0.000 0.446 586 S N -2.926 112.848 115.700 0.123 0.000 2.666 586 S HA 0.205 4.664 4.470 -0.019 0.000 0.239 586 S C 0.362 174.900 174.600 -0.103 0.000 1.031 586 S CA -0.349 57.844 58.200 -0.010 0.000 1.015 586 S CB 0.245 63.444 63.200 -0.001 0.000 0.981 586 S HN 0.317 nan 8.310 nan 0.000 0.547 587 c N 4.678 123.260 118.600 -0.029 0.000 3.495 587 c HA 0.596 5.155 4.570 -0.019 0.000 0.201 587 c C -0.331 173.768 174.090 0.014 0.000 1.408 587 c CA -0.496 55.801 56.329 -0.054 0.000 1.367 587 c CB -1.329 41.194 42.510 0.023 0.000 1.845 587 c HN 0.736 nan 8.230 nan 0.000 0.500 588 H N 0.673 119.729 119.070 -0.023 0.000 2.908 588 H HA 0.469 5.015 4.556 -0.018 0.000 0.350 588 H C 0.009 175.292 175.328 -0.075 0.000 1.217 588 H CA -0.855 55.181 56.048 -0.020 0.000 1.168 588 H CB 0.930 30.683 29.762 -0.015 0.000 1.891 588 H HN 0.266 nan 8.280 nan 0.000 0.566 589 L N -0.359 120.933 121.223 0.115 0.000 2.298 589 L HA 0.416 4.745 4.340 -0.019 0.000 0.209 589 L C 0.810 177.695 176.870 0.026 0.000 1.084 589 L CA 0.875 55.699 54.840 -0.026 0.000 0.816 589 L CB 0.162 42.228 42.059 0.011 0.000 0.967 589 L HN 0.812 nan 8.230 nan 0.000 0.460 590 A N -0.618 122.278 122.820 0.126 0.000 2.522 590 A HA 0.452 4.761 4.320 -0.019 0.000 0.291 590 A C -1.630 175.898 177.584 -0.093 0.000 1.039 590 A CA -0.359 51.706 52.037 0.048 0.000 0.643 590 A CB 1.020 19.986 19.000 -0.057 0.000 1.310 590 A HN -0.203 nan 8.150 nan 0.000 0.436 591 V N 0.388 120.186 119.914 -0.193 0.000 2.435 591 V HA 0.852 4.961 4.120 -0.019 0.000 0.290 591 V C 0.284 176.131 176.094 -0.413 0.000 1.030 591 V CA 0.280 62.386 62.300 -0.323 0.000 0.881 591 V CB 0.938 32.586 31.823 -0.293 0.000 0.983 591 V HN 2.285 nan 8.190 nan 0.000 0.445 592 A N 8.080 130.513 122.820 -0.646 0.000 2.312 592 A HA 0.928 5.236 4.320 -0.019 0.000 0.328 592 A C -2.649 174.497 177.584 -0.730 0.000 1.158 592 A CA -1.988 49.528 52.037 -0.868 0.000 0.821 592 A CB 1.084 19.314 19.000 -1.283 0.000 1.170 592 A HN 0.810 nan 8.150 nan 0.000 0.490 593 P HA 0.096 nan 4.420 nan 0.000 0.276 593 P C -0.676 176.641 177.300 0.029 0.000 1.230 593 P CA -0.404 62.547 63.100 -0.249 0.000 0.776 593 P CB 0.494 32.072 31.700 -0.205 0.000 0.888 594 N N 1.357 120.170 118.700 0.188 0.000 2.374 594 N HA -0.020 4.709 4.740 -0.019 0.000 0.241 594 N C 0.550 176.442 175.510 0.636 0.000 1.262 594 N CA 0.323 53.653 53.050 0.467 0.000 0.880 594 N CB -0.318 38.370 38.487 0.336 0.000 1.105 594 N HN 0.467 nan 8.380 nan 0.000 0.438 595 H N -0.287 119.043 119.070 0.434 0.000 2.871 595 H HA 0.350 4.897 4.556 -0.016 0.000 0.355 595 H C -0.119 175.384 175.328 0.291 0.000 1.092 595 H CA -0.253 56.008 56.048 0.354 0.000 1.420 595 H CB 0.640 30.578 29.762 0.292 0.000 1.400 595 H HN 0.564 nan 8.280 nan 0.000 0.604 596 A N 2.584 125.594 122.820 0.317 0.000 2.594 596 A HA 0.432 4.741 4.320 -0.019 0.000 0.291 596 A C -0.890 176.789 177.584 0.158 0.000 1.105 596 A CA -0.703 51.437 52.037 0.171 0.000 0.694 596 A CB 1.206 20.125 19.000 -0.135 0.000 1.291 596 A HN 0.438 nan 8.150 nan 0.000 0.410 597 V N 1.227 121.253 119.914 0.187 0.000 2.583 597 V HA 0.479 4.588 4.120 -0.019 0.000 0.287 597 V C 0.249 176.374 176.094 0.053 0.000 1.051 597 V CA 0.028 62.445 62.300 0.194 0.000 1.010 597 V CB 0.970 33.013 31.823 0.367 0.000 0.988 597 V HN 1.166 nan 8.190 nan 0.000 0.478 598 V N 2.333 122.234 119.914 -0.021 0.000 2.823 598 V HA 1.041 5.150 4.120 -0.019 0.000 0.312 598 V C -0.291 175.753 176.094 -0.083 0.000 1.072 598 V CA -0.267 62.006 62.300 -0.045 0.000 0.937 598 V CB 1.861 33.652 31.823 -0.053 0.000 1.013 598 V HN 0.992 nan 8.190 nan 0.000 0.430 599 S N 2.993 118.663 115.700 -0.050 0.000 2.720 599 S HA 0.695 5.154 4.470 -0.019 0.000 0.287 599 S C -0.571 174.003 174.600 -0.043 0.000 1.168 599 S CA -1.158 57.007 58.200 -0.059 0.000 0.832 599 S CB 1.820 65.012 63.200 -0.013 0.000 1.166 599 S HN 0.988 nan 8.310 nan 0.000 0.493 600 R N 0.807 121.279 120.500 -0.046 0.000 2.543 600 R HA 0.337 4.665 4.340 -0.019 0.000 0.277 600 R C 1.444 177.737 176.300 -0.013 0.000 1.074 600 R CA 0.511 56.587 56.100 -0.039 0.000 1.076 600 R CB 0.427 30.697 30.300 -0.050 0.000 0.993 600 R HN 0.827 nan 8.270 nan 0.000 0.459 601 S N 2.170 117.868 115.700 -0.004 0.000 2.399 601 S HA -0.251 4.208 4.470 -0.019 0.000 0.235 601 S C 1.019 175.633 174.600 0.023 0.000 1.063 601 S CA 1.979 60.189 58.200 0.016 0.000 1.070 601 S CB -0.292 62.919 63.200 0.017 0.000 0.904 601 S HN 0.798 nan 8.310 nan 0.000 0.456 602 D N 0.095 120.497 120.400 0.003 0.000 2.355 602 D HA -0.020 4.609 4.640 -0.019 0.000 0.218 602 D C 1.491 177.783 176.300 -0.013 0.000 1.004 602 D CA 0.291 54.289 54.000 -0.003 0.000 0.880 602 D CB -0.077 40.704 40.800 -0.032 0.000 0.911 602 D HN 0.247 nan 8.370 nan 0.000 0.528 603 R N 0.184 120.685 120.500 0.000 0.000 2.335 603 R HA 0.332 4.661 4.340 -0.019 0.000 0.210 603 R C 2.005 178.366 176.300 0.102 0.000 0.892 603 R CA 0.493 56.606 56.100 0.021 0.000 1.048 603 R CB -0.174 30.122 30.300 -0.007 0.000 1.067 603 R HN 0.159 nan 8.270 nan 0.000 0.524 604 A N 1.519 124.391 122.820 0.085 0.000 1.892 604 A HA -0.192 4.117 4.320 -0.019 0.000 0.218 604 A C 2.288 179.950 177.584 0.132 0.000 1.188 604 A CA 2.177 54.273 52.037 0.098 0.000 0.631 604 A CB -0.530 18.513 19.000 0.073 0.000 0.822 604 A HN 0.286 nan 8.150 nan 0.000 0.447 605 A N -1.976 120.940 122.820 0.161 0.000 1.902 605 A HA -0.214 4.095 4.320 -0.019 0.000 0.217 605 A C 2.165 179.880 177.584 0.217 0.000 1.181 605 A CA 1.703 53.845 52.037 0.175 0.000 0.623 605 A CB -0.863 18.257 19.000 0.200 0.000 0.818 605 A HN 0.746 nan 8.150 nan 0.000 0.443 606 H N -1.026 118.171 119.070 0.212 0.000 2.436 606 H HA 0.010 4.555 4.556 -0.018 0.000 0.294 606 H C 2.098 177.533 175.328 0.179 0.000 1.048 606 H CA 1.452 57.645 56.048 0.242 0.000 1.353 606 H CB 0.323 30.340 29.762 0.425 0.000 1.414 606 H HN 0.275 nan 8.280 nan 0.000 0.536 607 V N 1.028 121.065 119.914 0.205 0.000 2.358 607 V HA -0.213 3.895 4.120 -0.019 0.000 0.246 607 V C 2.400 178.585 176.094 0.152 0.000 1.047 607 V CA 2.017 64.431 62.300 0.191 0.000 1.035 607 V CB -0.386 31.551 31.823 0.190 0.000 0.658 607 V HN 0.454 nan 8.190 nan 0.000 0.452 608 E N -0.106 120.160 120.200 0.110 0.000 2.031 608 E HA -0.306 4.033 4.350 -0.019 0.000 0.193 608 E C 2.335 178.918 176.600 -0.028 0.000 0.994 608 E CA 1.734 58.175 56.400 0.068 0.000 0.800 608 E CB -0.244 29.490 29.700 0.056 0.000 0.752 608 E HN 0.635 nan 8.360 nan 0.000 0.447 609 Q N 0.489 120.231 119.800 -0.097 0.000 2.030 609 Q HA -0.178 4.151 4.340 -0.019 0.000 0.204 609 Q C 2.293 178.081 176.000 -0.353 0.000 0.986 609 Q CA 2.126 57.769 55.803 -0.266 0.000 0.843 609 Q CB -0.123 28.486 28.738 -0.214 0.000 0.904 609 Q HN 0.306 nan 8.270 nan 0.000 0.420 610 V N 1.159 120.980 119.914 -0.154 0.000 2.332 610 V HA -0.277 3.832 4.120 -0.019 0.000 0.248 610 V C 2.499 178.647 176.094 0.091 0.000 1.055 610 V CA 1.382 63.690 62.300 0.014 0.000 1.038 610 V CB -0.575 31.281 31.823 0.055 0.000 0.651 610 V HN 0.278 nan 8.190 nan 0.000 0.450 611 L N -0.780 120.510 121.223 0.113 0.000 1.994 611 L HA -0.154 4.175 4.340 -0.019 0.000 0.208 611 L C 2.259 179.183 176.870 0.090 0.000 1.071 611 L CA 1.850 56.799 54.840 0.182 0.000 0.745 611 L CB -0.759 41.446 42.059 0.243 0.000 0.892 611 L HN 0.221 nan 8.230 nan 0.000 0.431 612 L N -1.608 119.600 121.223 -0.025 0.000 2.042 612 L HA -0.286 4.043 4.340 -0.019 0.000 0.210 612 L C 2.448 179.313 176.870 -0.008 0.000 1.076 612 L CA 1.471 56.278 54.840 -0.055 0.000 0.749 612 L CB -0.738 41.231 42.059 -0.151 0.000 0.893 612 L HN 0.437 nan 8.230 nan 0.000 0.432 613 H N -1.465 117.636 119.070 0.051 0.000 2.462 613 H HA -0.094 4.450 4.556 -0.020 0.000 0.292 613 H C 2.255 177.614 175.328 0.051 0.000 1.049 613 H CA 0.402 56.468 56.048 0.031 0.000 1.334 613 H CB 0.291 30.069 29.762 0.027 0.000 1.404 613 H HN 0.302 nan 8.280 nan 0.000 0.544 614 Q N 0.693 120.634 119.800 0.234 0.000 2.137 614 Q HA -0.130 4.199 4.340 -0.019 0.000 0.198 614 Q C 2.318 178.416 176.000 0.163 0.000 0.960 614 Q CA 1.228 57.227 55.803 0.326 0.000 0.847 614 Q CB -0.006 29.049 28.738 0.528 0.000 0.915 614 Q HN 0.757 nan 8.270 nan 0.000 0.448 615 Q N -0.487 119.337 119.800 0.039 0.000 2.187 615 Q HA 0.093 4.422 4.340 -0.019 0.000 0.199 615 Q C 1.881 177.832 176.000 -0.081 0.000 0.957 615 Q CA 1.139 56.892 55.803 -0.083 0.000 0.857 615 Q CB -0.315 28.421 28.738 -0.002 0.000 0.929 615 Q HN 0.179 nan 8.270 nan 0.000 0.453 616 A N 1.420 124.217 122.820 -0.037 0.000 2.024 616 A HA -0.072 4.237 4.320 -0.019 0.000 0.220 616 A C 2.049 179.537 177.584 -0.161 0.000 1.164 616 A CA 1.136 53.139 52.037 -0.056 0.000 0.643 616 A CB -0.435 18.565 19.000 0.001 0.000 0.806 616 A HN 0.413 nan 8.150 nan 0.000 0.451 617 L N -3.222 117.831 121.223 -0.283 0.000 2.253 617 L HA 0.139 4.468 4.340 -0.019 0.000 0.205 617 L C 1.365 177.756 176.870 -0.799 0.000 1.078 617 L CA 0.711 55.163 54.840 -0.646 0.000 0.805 617 L CB -0.091 41.341 42.059 -1.046 0.000 0.963 617 L HN 0.398 nan 8.230 nan 0.000 0.459 618 F N -0.540 119.337 119.950 -0.120 0.000 2.746 618 F HA 0.358 4.868 4.527 -0.029 0.000 0.320 618 F C 1.594 177.105 175.800 -0.480 0.000 1.097 618 F CA -0.594 57.263 58.000 -0.239 0.000 1.195 618 F CB -0.525 38.372 39.000 -0.171 0.000 1.056 618 F HN -0.131 nan 8.300 nan 0.000 0.562 619 G N 0.385 108.995 108.800 -0.317 0.000 2.479 619 G HA2 -0.003 3.946 3.960 -0.019 0.000 0.275 619 G HA3 -0.003 3.946 3.960 -0.019 0.000 0.275 619 G C 1.236 176.050 174.900 -0.144 0.000 1.421 619 G CA -0.264 44.615 45.100 -0.368 0.000 1.059 619 G HN 0.117 nan 8.290 nan 0.000 0.535 620 K N -0.542 119.883 120.400 0.041 0.000 2.152 620 K HA -0.070 4.239 4.320 -0.019 0.000 0.206 620 K C 0.897 177.487 176.600 -0.017 0.000 1.048 620 K CA 1.256 57.562 56.287 0.032 0.000 0.933 620 K CB -0.021 32.516 32.500 0.062 0.000 0.721 620 K HN 0.353 nan 8.250 nan 0.000 0.447 621 N N 0.027 118.710 118.700 -0.027 0.000 2.238 621 N HA 0.069 4.798 4.740 -0.019 0.000 0.235 621 N C -0.292 175.181 175.510 -0.061 0.000 1.209 621 N CA 0.045 53.073 53.050 -0.037 0.000 0.879 621 N CB 1.053 39.525 38.487 -0.025 0.000 1.136 621 N HN 0.117 nan 8.380 nan 0.000 0.517 622 G N 1.137 109.884 108.800 -0.088 0.000 2.257 622 G HA2 -0.149 3.800 3.960 -0.019 0.000 0.235 622 G HA3 -0.149 3.800 3.960 -0.019 0.000 0.235 622 G C 1.050 175.875 174.900 -0.126 0.000 1.225 622 G CA 0.048 45.067 45.100 -0.136 0.000 0.878 622 G HN 0.106 nan 8.290 nan 0.000 0.505 623 K N 1.407 121.714 120.400 -0.156 0.000 2.074 623 K HA -0.118 4.190 4.320 -0.019 0.000 0.209 623 K C 1.636 178.174 176.600 -0.104 0.000 1.048 623 K CA 1.930 58.144 56.287 -0.123 0.000 0.926 623 K CB 0.069 32.486 32.500 -0.139 0.000 0.713 623 K HN 0.473 nan 8.250 nan 0.000 0.444 624 N N -0.915 117.698 118.700 -0.146 0.000 2.203 624 N HA 0.021 4.750 4.740 -0.019 0.000 0.207 624 N C 0.792 176.338 175.510 0.061 0.000 1.130 624 N CA -0.009 53.023 53.050 -0.030 0.000 0.861 624 N CB -0.171 38.315 38.487 -0.001 0.000 1.005 624 N HN 0.163 nan 8.380 nan 0.000 0.507 625 c N 2.022 120.621 118.600 -0.002 0.000 3.617 625 c HA -0.035 4.524 4.570 -0.019 0.000 0.295 625 c C -0.344 173.743 174.090 -0.005 0.000 1.224 625 c CA 1.224 57.554 56.329 0.001 0.000 1.817 625 c CB -1.026 41.438 42.510 -0.076 0.000 2.043 625 c HN 0.221 nan 8.230 nan 0.000 0.427 626 P HA -0.174 nan 4.420 nan 0.000 0.218 626 P C 1.019 178.324 177.300 0.008 0.000 1.165 626 P CA 2.657 65.747 63.100 -0.018 0.000 0.922 626 P CB -0.380 31.310 31.700 -0.017 0.000 0.794 627 D N -0.338 120.077 120.400 0.024 0.000 2.077 627 D HA -0.144 4.485 4.640 -0.019 0.000 0.193 627 D C 1.692 178.038 176.300 0.077 0.000 0.989 627 D CA 1.361 55.386 54.000 0.042 0.000 0.831 627 D CB -0.575 40.248 40.800 0.039 0.000 0.979 627 D HN 0.318 nan 8.370 nan 0.000 0.449 628 K N -0.564 119.910 120.400 0.123 0.000 2.056 628 K HA 0.121 4.430 4.320 -0.019 0.000 0.205 628 K C 0.478 177.251 176.600 0.288 0.000 1.035 628 K CA 0.325 56.729 56.287 0.195 0.000 0.955 628 K CB 0.401 33.041 32.500 0.234 0.000 0.769 628 K HN 0.106 nan 8.250 nan 0.000 0.447 629 F N 0.143 120.183 119.950 0.150 0.000 2.615 629 F HA 0.281 4.812 4.527 0.008 0.000 0.312 629 F C -1.786 174.045 175.800 0.052 0.000 1.119 629 F CA -1.246 56.780 58.000 0.044 0.000 0.979 629 F CB 1.580 40.497 39.000 -0.138 0.000 1.266 629 F HN -0.060 nan 8.300 nan 0.000 0.444 630 c N 7.298 125.329 118.600 -0.949 0.000 2.291 630 c HA 0.347 4.906 4.570 -0.019 0.000 0.322 630 c C 1.676 175.051 174.090 -1.192 0.000 1.205 630 c CA -0.730 55.135 56.329 -0.772 0.000 1.495 630 c CB 0.214 42.477 42.510 -0.412 0.000 2.127 630 c HN 1.032 nan 8.230 nan 0.000 0.452 631 L N 1.710 122.293 121.223 -1.067 0.000 2.043 631 L HA -0.118 4.211 4.340 -0.019 0.000 0.212 631 L C 1.239 177.723 176.870 -0.644 0.000 1.075 631 L CA 2.059 56.274 54.840 -1.041 0.000 0.752 631 L CB -0.120 41.091 42.059 -1.413 0.000 0.891 631 L HN 0.663 nan 8.230 nan 0.000 0.432 632 F N -0.342 119.402 119.950 -0.343 0.000 2.660 632 F HA 0.238 4.743 4.527 -0.037 0.000 0.297 632 F C 0.394 176.114 175.800 -0.133 0.000 1.132 632 F CA -0.318 57.567 58.000 -0.193 0.000 1.372 632 F CB -0.426 38.453 39.000 -0.201 0.000 1.003 632 F HN -0.149 nan 8.300 nan 0.000 0.524 633 K N -0.119 120.239 120.400 -0.069 0.000 2.375 633 K HA 0.646 4.955 4.320 -0.019 0.000 0.249 633 K C 0.100 176.667 176.600 -0.054 0.000 0.942 633 K CA -0.488 55.766 56.287 -0.054 0.000 0.806 633 K CB 1.960 34.402 32.500 -0.097 0.000 1.227 633 K HN -0.095 nan 8.250 nan 0.000 0.430 634 S N 0.637 116.342 115.700 0.009 0.000 2.589 634 S HA 0.157 4.616 4.470 -0.019 0.000 0.210 634 S C -0.538 174.097 174.600 0.059 0.000 0.803 634 S CA -0.711 57.514 58.200 0.042 0.000 1.061 634 S CB -0.439 62.813 63.200 0.087 0.000 1.637 634 S HN 0.741 nan 8.310 nan 0.000 0.462 635 E N 0.714 120.937 120.200 0.038 0.000 2.660 635 E HA -0.257 4.082 4.350 -0.019 0.000 0.260 635 E C 0.201 176.839 176.600 0.063 0.000 1.122 635 E CA 0.972 57.398 56.400 0.045 0.000 0.755 635 E CB -1.781 27.952 29.700 0.055 0.000 1.345 635 E HN 0.879 nan 8.360 nan 0.000 0.421 636 T N -2.630 111.964 114.554 0.067 0.000 5.315 636 T HA -0.205 4.134 4.350 -0.019 0.000 0.268 636 T C 0.480 175.264 174.700 0.140 0.000 2.179 636 T CA 1.744 63.896 62.100 0.087 0.000 3.728 636 T CB -0.682 68.229 68.868 0.070 0.000 0.572 636 T HN 0.347 nan 8.240 nan 0.000 1.086 637 K N 0.840 121.326 120.400 0.143 0.000 2.374 637 K HA 0.350 4.659 4.320 -0.019 0.000 0.196 637 K C 0.766 177.477 176.600 0.185 0.000 1.023 637 K CA 0.392 56.784 56.287 0.175 0.000 1.103 637 K CB 0.044 32.641 32.500 0.161 0.000 0.848 637 K HN 0.626 nan 8.250 nan 0.000 0.528 638 N N 1.577 120.378 118.700 0.169 0.000 2.714 638 N HA -0.197 4.531 4.740 -0.019 0.000 0.252 638 N C -1.162 174.470 175.510 0.203 0.000 1.014 638 N CA 0.000 53.163 53.050 0.187 0.000 0.735 638 N CB -1.127 37.488 38.487 0.213 0.000 0.924 638 N HN 0.207 nan 8.380 nan 0.000 0.540 639 L N 0.907 122.239 121.223 0.182 0.000 2.313 639 L HA 0.213 4.542 4.340 -0.019 0.000 0.282 639 L C 1.619 178.586 176.870 0.161 0.000 1.092 639 L CA -0.320 54.623 54.840 0.172 0.000 0.831 639 L CB 0.543 42.695 42.059 0.155 0.000 1.159 639 L HN 0.352 nan 8.230 nan 0.000 0.442 640 L N 1.519 122.807 121.223 0.108 0.000 3.737 640 L HA -0.342 3.987 4.340 -0.019 0.000 0.370 640 L C -0.250 176.361 176.870 -0.431 0.000 0.709 640 L CA 1.502 56.293 54.840 -0.081 0.000 2.983 640 L CB -1.175 40.841 42.059 -0.071 0.000 0.704 640 L HN 0.426 nan 8.230 nan 0.000 0.728 641 F N -0.994 119.094 119.950 0.230 0.000 2.643 641 F HA 0.483 4.998 4.527 -0.019 0.000 0.314 641 F C 0.507 176.386 175.800 0.132 0.000 1.096 641 F CA -1.011 57.107 58.000 0.196 0.000 0.953 641 F CB 0.726 39.845 39.000 0.199 0.000 1.345 641 F HN -0.195 nan 8.300 nan 0.000 0.468 642 N N 1.201 120.046 118.700 0.242 0.000 2.518 642 N HA 0.051 4.780 4.740 -0.019 0.000 0.266 642 N C 0.338 175.890 175.510 0.069 0.000 1.196 642 N CA 0.088 53.193 53.050 0.092 0.000 0.947 642 N CB 0.852 39.290 38.487 -0.083 0.000 1.098 642 N HN 0.573 nan 8.380 nan 0.000 0.450 643 D N 0.358 120.792 120.400 0.056 0.000 2.264 643 D HA -0.129 4.500 4.640 -0.019 0.000 0.208 643 D C 1.028 177.323 176.300 -0.009 0.000 0.966 643 D CA 0.968 54.998 54.000 0.049 0.000 0.864 643 D CB -0.048 40.778 40.800 0.043 0.000 0.933 643 D HN 0.604 nan 8.370 nan 0.000 0.499 644 N N 0.157 118.814 118.700 -0.071 0.000 2.370 644 N HA -0.068 4.661 4.740 -0.019 0.000 0.198 644 N C -0.336 175.087 175.510 -0.144 0.000 1.156 644 N CA 0.091 53.079 53.050 -0.105 0.000 0.839 644 N CB -0.518 37.886 38.487 -0.139 0.000 0.989 644 N HN -0.246 nan 8.380 nan 0.000 0.468 645 T N 0.895 115.330 114.554 -0.198 0.000 2.752 645 T HA -0.000 4.339 4.350 -0.019 0.000 0.295 645 T C 0.980 175.481 174.700 -0.332 0.000 0.923 645 T CA -0.287 61.586 62.100 -0.379 0.000 1.112 645 T CB 1.407 69.818 68.868 -0.761 0.000 0.884 645 T HN 0.351 nan 8.240 nan 0.000 0.525 646 E N 1.796 121.866 120.200 -0.216 0.000 2.112 646 E HA -0.021 4.318 4.350 -0.019 0.000 0.190 646 E C 0.790 177.356 176.600 -0.058 0.000 0.979 646 E CA 0.568 56.916 56.400 -0.087 0.000 0.814 646 E CB 0.280 29.941 29.700 -0.066 0.000 0.762 646 E HN 0.845 nan 8.360 nan 0.000 0.460 647 c N -1.943 116.540 118.600 -0.195 0.000 3.259 647 c HA 0.563 5.122 4.570 -0.019 0.000 0.344 647 c C -1.347 172.613 174.090 -0.216 0.000 1.401 647 c CA -1.351 54.919 56.329 -0.098 0.000 1.219 647 c CB 0.257 42.775 42.510 0.013 0.000 1.521 647 c HN 0.144 nan 8.230 nan 0.000 0.455 648 L N 2.271 123.449 121.223 -0.075 0.000 2.272 648 L HA 0.703 5.032 4.340 -0.019 0.000 0.289 648 L C 0.625 177.508 176.870 0.022 0.000 1.032 648 L CA -0.086 54.738 54.840 -0.027 0.000 0.810 648 L CB 1.398 43.490 42.059 0.054 0.000 1.205 648 L HN 1.055 nan 8.230 nan 0.000 0.422 649 A N 4.217 127.055 122.820 0.030 0.000 2.320 649 A HA 0.593 4.902 4.320 -0.019 0.000 0.334 649 A C -0.410 177.205 177.584 0.053 0.000 1.147 649 A CA -0.761 51.297 52.037 0.034 0.000 0.820 649 A CB 0.917 19.931 19.000 0.022 0.000 1.218 649 A HN 0.669 nan 8.150 nan 0.000 0.482 650 K N 0.830 121.254 120.400 0.040 0.000 2.319 650 K HA 0.225 4.533 4.320 -0.019 0.000 0.265 650 K C 0.401 177.037 176.600 0.061 0.000 1.000 650 K CA -0.153 56.161 56.287 0.045 0.000 0.943 650 K CB 0.610 33.128 32.500 0.030 0.000 0.950 650 K HN 0.615 nan 8.250 nan 0.000 0.485 651 L N 1.092 122.360 121.223 0.076 0.000 2.127 651 L HA 0.064 4.393 4.340 -0.019 0.000 0.203 651 L C 0.800 177.725 176.870 0.092 0.000 1.080 651 L CA 0.583 55.490 54.840 0.111 0.000 0.768 651 L CB -0.281 41.857 42.059 0.132 0.000 0.924 651 L HN 1.023 nan 8.230 nan 0.000 0.444 652 G N -0.336 108.504 108.800 0.066 0.000 3.396 652 G HA2 0.105 4.054 3.960 -0.019 0.000 0.682 652 G HA3 0.105 4.054 3.960 -0.019 0.000 0.682 652 G C 0.609 175.544 174.900 0.058 0.000 0.924 652 G CA -0.091 45.039 45.100 0.050 0.000 0.770 652 G HN 0.732 nan 8.290 nan 0.000 0.484 653 G N 2.230 111.059 108.800 0.048 0.000 2.141 653 G HA2 -0.106 3.842 3.960 -0.019 0.000 0.231 653 G HA3 -0.106 3.842 3.960 -0.019 0.000 0.231 653 G C 0.685 175.619 174.900 0.056 0.000 0.984 653 G CA 0.553 45.681 45.100 0.047 0.000 0.660 653 G HN 2.040 nan 8.290 nan 0.000 0.525 654 R N -0.705 119.831 120.500 0.061 0.000 2.747 654 R HA -0.167 4.162 4.340 -0.019 0.000 0.236 654 R C -1.922 174.422 176.300 0.074 0.000 0.819 654 R CA 1.078 57.217 56.100 0.065 0.000 0.575 654 R CB -1.251 29.081 30.300 0.053 0.000 1.219 654 R HN 0.572 nan 8.270 nan 0.000 0.518 655 P HA 0.043 nan 4.420 nan 0.000 0.275 655 P C 0.325 177.695 177.300 0.117 0.000 1.228 655 P CA -0.182 62.984 63.100 0.111 0.000 0.786 655 P CB 0.849 32.644 31.700 0.159 0.000 0.927 656 T N -0.062 114.543 114.554 0.085 0.000 2.726 656 T HA 0.047 4.386 4.350 -0.019 0.000 0.294 656 T C 1.275 176.047 174.700 0.120 0.000 1.013 656 T CA -0.061 62.090 62.100 0.085 0.000 0.996 656 T CB -0.118 68.754 68.868 0.008 0.000 1.016 656 T HN 0.542 nan 8.240 nan 0.000 0.529 657 Y N -0.573 119.786 120.300 0.099 0.000 2.373 657 Y HA 0.178 4.717 4.550 -0.019 0.000 0.293 657 Y C 2.198 178.207 175.900 0.181 0.000 1.129 657 Y CA 1.022 59.207 58.100 0.143 0.000 1.226 657 Y CB -0.619 37.888 38.460 0.077 0.000 1.000 657 Y HN 0.732 nan 8.280 nan 0.000 0.549 658 E N 0.648 120.355 120.200 -0.823 0.000 2.107 658 E HA -0.149 4.190 4.350 -0.019 0.000 0.191 658 E C 1.895 178.403 176.600 -0.153 0.000 0.982 658 E CA 1.246 57.320 56.400 -0.544 0.000 0.809 658 E CB -0.020 29.350 29.700 -0.549 0.000 0.756 658 E HN 0.701 nan 8.360 nan 0.000 0.459 659 E N -0.204 119.947 120.200 -0.081 0.000 2.107 659 E HA -0.173 4.166 4.350 -0.019 0.000 0.191 659 E C 1.730 178.359 176.600 0.048 0.000 0.982 659 E CA 0.627 57.025 56.400 -0.004 0.000 0.809 659 E CB -0.061 29.651 29.700 0.020 0.000 0.756 659 E HN 0.268 nan 8.360 nan 0.000 0.459 660 Y N 1.207 121.524 120.300 0.029 0.000 2.200 660 Y HA -0.128 4.410 4.550 -0.020 0.000 0.290 660 Y C 1.805 177.769 175.900 0.107 0.000 1.137 660 Y CA 1.253 59.400 58.100 0.078 0.000 1.163 660 Y CB 0.030 38.562 38.460 0.119 0.000 0.988 660 Y HN -0.061 nan 8.280 nan 0.000 0.518 661 L N -0.177 121.146 121.223 0.166 0.000 2.240 661 L HA 0.143 4.472 4.340 -0.019 0.000 0.211 661 L C 1.044 177.976 176.870 0.103 0.000 1.106 661 L CA 0.564 55.527 54.840 0.206 0.000 0.793 661 L CB -1.042 41.234 42.059 0.362 0.000 0.927 661 L HN 0.430 nan 8.230 nan 0.000 0.446 662 G N -0.389 108.427 108.800 0.026 0.000 2.777 662 G HA2 -0.223 3.726 3.960 -0.019 0.000 0.686 662 G HA3 -0.223 3.726 3.960 -0.019 0.000 0.686 662 G C 0.481 175.401 174.900 0.034 0.000 1.177 662 G CA -0.212 44.893 45.100 0.007 0.000 0.775 662 G HN 0.096 nan 8.290 nan 0.000 0.613 663 T N 0.734 115.292 114.554 0.007 0.000 2.759 663 T HA -0.098 4.240 4.350 -0.019 0.000 0.269 663 T C 1.903 176.615 174.700 0.019 0.000 1.042 663 T CA 1.830 63.933 62.100 0.005 0.000 1.140 663 T CB -0.109 68.755 68.868 -0.005 0.000 0.864 663 T HN 0.628 nan 8.240 nan 0.000 0.455 664 E N 0.214 120.431 120.200 0.029 0.000 2.038 664 E HA -0.154 4.185 4.350 -0.019 0.000 0.195 664 E C 2.032 178.684 176.600 0.088 0.000 1.000 664 E CA 1.300 57.724 56.400 0.039 0.000 0.803 664 E CB -0.315 29.401 29.700 0.027 0.000 0.750 664 E HN 0.557 nan 8.360 nan 0.000 0.448 665 Y N 1.271 121.545 120.300 -0.043 0.000 2.181 665 Y HA -0.179 4.361 4.550 -0.018 0.000 0.288 665 Y C 2.223 178.101 175.900 -0.036 0.000 1.146 665 Y CA 0.794 58.868 58.100 -0.043 0.000 1.164 665 Y CB -0.471 37.965 38.460 -0.041 0.000 0.982 665 Y HN -0.181 nan 8.280 nan 0.000 0.515 666 V N 0.128 119.984 119.914 -0.096 0.000 2.490 666 V HA -0.303 3.806 4.120 -0.019 0.000 0.250 666 V C 2.484 178.507 176.094 -0.119 0.000 1.061 666 V CA 2.360 64.581 62.300 -0.131 0.000 1.064 666 V CB -1.312 30.526 31.823 0.024 0.000 0.670 666 V HN 0.671 nan 8.190 nan 0.000 0.461 667 T N -1.356 113.159 114.554 -0.064 0.000 2.812 667 T HA -0.079 4.260 4.350 -0.019 0.000 0.264 667 T C 1.992 176.645 174.700 -0.078 0.000 1.042 667 T CA 1.291 63.364 62.100 -0.045 0.000 1.140 667 T CB -0.444 68.413 68.868 -0.018 0.000 0.870 667 T HN 0.432 nan 8.240 nan 0.000 0.445 668 A N 1.953 124.722 122.820 -0.086 0.000 1.883 668 A HA 0.042 4.351 4.320 -0.019 0.000 0.217 668 A C 2.410 179.896 177.584 -0.164 0.000 1.186 668 A CA 1.691 53.679 52.037 -0.082 0.000 0.624 668 A CB -0.980 18.019 19.000 -0.002 0.000 0.822 668 A HN 0.601 nan 8.150 nan 0.000 0.444 669 I N -0.310 120.056 120.570 -0.340 0.000 2.286 669 I HA -0.279 3.879 4.170 -0.019 0.000 0.248 669 I C 2.929 178.845 176.117 -0.334 0.000 1.115 669 I CA 1.068 62.084 61.300 -0.473 0.000 1.392 669 I CB -0.353 37.038 38.000 -1.015 0.000 1.065 669 I HN 0.369 nan 8.210 nan 0.000 0.418 670 A N 0.899 123.581 122.820 -0.230 0.000 1.855 670 A HA -0.188 4.121 4.320 -0.019 0.000 0.215 670 A C 2.119 179.686 177.584 -0.028 0.000 1.191 670 A CA 1.699 53.703 52.037 -0.054 0.000 0.613 670 A CB -0.693 18.324 19.000 0.029 0.000 0.829 670 A HN 0.361 nan 8.150 nan 0.000 0.442 671 N N -0.183 118.495 118.700 -0.037 0.000 2.137 671 N HA -0.172 4.557 4.740 -0.019 0.000 0.190 671 N C 1.591 177.100 175.510 -0.002 0.000 1.017 671 N CA 1.664 54.705 53.050 -0.015 0.000 0.859 671 N CB -0.516 37.958 38.487 -0.022 0.000 1.002 671 N HN 0.439 nan 8.380 nan 0.000 0.428 672 L N 1.618 122.828 121.223 -0.023 0.000 2.072 672 L HA -0.023 4.306 4.340 -0.019 0.000 0.205 672 L C 1.559 178.481 176.870 0.087 0.000 1.079 672 L CA 1.707 56.557 54.840 0.017 0.000 0.752 672 L CB -0.367 41.666 42.059 -0.043 0.000 0.906 672 L HN -0.027 nan 8.230 nan 0.000 0.436 673 K N -0.305 120.124 120.400 0.048 0.000 2.504 673 K HA -0.112 4.197 4.320 -0.019 0.000 0.195 673 K C 1.770 178.422 176.600 0.087 0.000 1.036 673 K CA 0.495 56.835 56.287 0.088 0.000 0.984 673 K CB -0.048 32.490 32.500 0.062 0.000 0.788 673 K HN 0.380 nan 8.250 nan 0.000 0.488 674 K N 0.123 120.563 120.400 0.067 0.000 2.362 674 K HA -0.058 4.250 4.320 -0.019 0.000 0.200 674 K C 1.564 178.199 176.600 0.059 0.000 1.046 674 K CA 0.628 56.947 56.287 0.053 0.000 0.952 674 K CB 0.020 32.541 32.500 0.036 0.000 0.753 674 K HN 0.136 nan 8.250 nan 0.000 0.466 675 c N 0.482 119.140 118.600 0.097 0.000 2.562 675 c HA 0.157 4.716 4.570 -0.019 0.000 0.266 675 c C 1.249 175.390 174.090 0.085 0.000 1.382 675 c CA -0.207 56.175 56.329 0.088 0.000 1.742 675 c CB -0.564 42.045 42.510 0.165 0.000 1.812 675 c HN 0.224 nan 8.230 nan 0.000 0.559 682 E N 0.221 120.436 120.200 0.024 0.000 2.290 682 E HA 0.825 5.163 4.350 -0.019 0.000 0.274 682 E C -0.615 175.983 176.600 -0.003 0.000 0.889 682 E CA -0.144 56.268 56.400 0.020 0.000 0.760 682 E CB 2.221 31.937 29.700 0.027 0.000 1.206 682 E HN 0.460 nan 8.360 nan 0.000 0.419 683 A N 1.158 123.963 122.820 -0.024 0.000 2.597 683 A HA 0.365 4.674 4.320 -0.019 0.000 0.302 683 A C -0.907 176.630 177.584 -0.079 0.000 0.942 683 A CA -0.624 51.388 52.037 -0.042 0.000 0.665 683 A CB 0.143 19.124 19.000 -0.032 0.000 1.293 683 A HN 1.227 nan 8.150 nan 0.000 0.415 684 c N 2.284 120.837 118.600 -0.079 0.000 2.648 684 c HA 0.515 5.074 4.570 -0.019 0.000 0.415 684 c C 1.777 175.770 174.090 -0.162 0.000 1.366 684 c CA 0.474 56.742 56.329 -0.100 0.000 1.756 684 c CB -0.620 41.871 42.510 -0.031 0.000 2.549 684 c HN 2.008 nan 8.230 nan 0.000 0.597 685 A N 4.852 127.466 122.820 -0.344 0.000 2.277 685 A HA 0.248 4.556 4.320 -0.019 0.000 0.208 685 A C 0.310 177.403 177.584 -0.819 0.000 1.202 685 A CA 0.800 52.482 52.037 -0.592 0.000 0.762 685 A CB -0.448 18.102 19.000 -0.751 0.000 0.770 685 A HN 0.808 nan 8.150 nan 0.000 0.487 686 F N 0.000 119.930 119.950 -0.033 0.000 2.286 686 F HA 0.000 4.516 4.527 -0.019 0.000 0.279 686 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 686 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574