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 2dyx_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 0.000 175.870 175.900 -0.049 0.000 1.272 342 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 342 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 343 T N 2.379 117.134 114.554 0.334 0.000 3.272 343 T HA 0.161 4.539 4.350 0.045 0.000 0.250 343 T C 0.052 174.982 174.700 0.382 0.000 1.082 343 T CA 0.106 62.549 62.100 0.572 0.000 0.968 343 T CB -0.502 68.558 68.868 0.321 0.000 1.015 343 T HN 0.106 nan 8.240 nan 0.000 0.563 344 R N 0.579 121.262 120.500 0.304 0.000 2.407 344 R HA 0.585 4.952 4.340 0.045 0.000 0.303 344 R C -1.401 175.008 176.300 0.182 0.000 0.981 344 R CA -0.445 55.747 56.100 0.154 0.000 0.905 344 R CB 1.163 31.494 30.300 0.051 0.000 1.099 344 R HN 0.052 nan 8.270 nan 0.000 0.459 345 V N 5.227 125.191 119.914 0.082 0.000 2.459 345 V HA 0.309 4.456 4.120 0.045 0.000 0.295 345 V C -0.494 175.627 176.094 0.045 0.000 1.029 345 V CA -0.753 61.602 62.300 0.091 0.000 0.874 345 V CB 1.972 33.856 31.823 0.102 0.000 0.985 345 V HN 0.559 nan 8.190 nan 0.000 0.438 346 V N 4.666 124.611 119.914 0.050 0.000 2.348 346 V HA 0.272 4.419 4.120 0.045 0.000 0.270 346 V C -0.098 176.037 176.094 0.069 0.000 1.037 346 V CA -0.579 61.736 62.300 0.025 0.000 0.872 346 V CB 1.119 32.932 31.823 -0.016 0.000 1.002 346 V HN 0.843 nan 8.190 nan 0.000 0.464 347 W N 4.914 126.150 121.300 -0.107 0.000 2.261 347 W HA 0.362 5.049 4.660 0.044 0.000 0.323 347 W C -0.212 176.286 176.519 -0.035 0.000 1.243 347 W CA -0.508 56.810 57.345 -0.046 0.000 1.210 347 W CB 1.655 31.090 29.460 -0.040 0.000 1.149 347 W HN 0.572 nan 8.180 nan 0.000 0.562 348 c N 5.790 124.176 118.600 -0.355 0.000 2.255 348 c HA 0.707 5.304 4.570 0.045 0.000 0.326 348 c C 0.339 174.400 174.090 -0.048 0.000 1.258 348 c CA -0.322 55.899 56.329 -0.180 0.000 1.676 348 c CB -0.850 41.512 42.510 -0.247 0.000 2.314 348 c HN 0.574 nan 8.230 nan 0.000 0.509 349 A N 5.282 128.141 122.820 0.065 0.000 2.301 349 A HA 0.672 5.019 4.320 0.045 0.000 0.312 349 A C -0.533 177.057 177.584 0.010 0.000 1.182 349 A CA -0.319 51.783 52.037 0.107 0.000 0.826 349 A CB 0.734 19.811 19.000 0.128 0.000 1.134 349 A HN 0.813 nan 8.150 nan 0.000 0.501 350 V N 2.900 122.815 119.914 0.002 0.000 2.318 350 V HA 0.618 4.765 4.120 0.045 0.000 0.271 350 V C 0.907 176.966 176.094 -0.058 0.000 1.030 350 V CA 0.809 63.075 62.300 -0.057 0.000 0.844 350 V CB -0.305 31.468 31.823 -0.083 0.000 1.015 350 V HN 1.940 nan 8.190 nan 0.000 0.460 351 G N 7.471 116.230 108.800 -0.068 0.000 2.795 351 G HA2 -0.113 3.874 3.960 0.045 0.000 0.664 351 G HA3 -0.113 3.874 3.960 0.045 0.000 0.664 351 G C -1.670 173.214 174.900 -0.027 0.000 1.381 351 G CA -0.188 44.873 45.100 -0.066 0.000 0.853 351 G HN 0.521 nan 8.290 nan 0.000 0.545 352 P HA 0.002 nan 4.420 nan 0.000 0.221 352 P C 1.258 178.567 177.300 0.014 0.000 1.150 352 P CA 1.724 64.820 63.100 -0.006 0.000 0.800 352 P CB 0.116 31.809 31.700 -0.012 0.000 0.787 353 E N 0.103 120.316 120.200 0.021 0.000 2.112 353 E HA -0.100 4.277 4.350 0.045 0.000 0.190 353 E C 2.037 178.677 176.600 0.066 0.000 0.979 353 E CA 0.644 57.071 56.400 0.045 0.000 0.814 353 E CB -0.173 29.559 29.700 0.053 0.000 0.762 353 E HN 0.396 nan 8.360 nan 0.000 0.460 354 E N 0.924 121.165 120.200 0.068 0.000 2.150 354 E HA -0.213 4.164 4.350 0.045 0.000 0.193 354 E C 2.137 178.800 176.600 0.104 0.000 0.985 354 E CA 0.628 57.088 56.400 0.099 0.000 0.814 354 E CB 0.004 29.766 29.700 0.103 0.000 0.752 354 E HN 0.240 nan 8.360 nan 0.000 0.466 355 Q N 1.627 121.468 119.800 0.069 0.000 2.050 355 Q HA -0.260 4.107 4.340 0.045 0.000 0.202 355 Q C 2.146 178.177 176.000 0.052 0.000 0.980 355 Q CA 2.035 57.872 55.803 0.057 0.000 0.840 355 Q CB -0.022 28.731 28.738 0.025 0.000 0.898 355 Q HN 0.003 nan 8.270 nan 0.000 0.424 356 K N 0.890 121.319 120.400 0.048 0.000 2.032 356 K HA -0.211 4.136 4.320 0.045 0.000 0.209 356 K C 2.023 178.661 176.600 0.063 0.000 1.048 356 K CA 1.986 58.299 56.287 0.043 0.000 0.927 356 K CB -0.259 32.265 32.500 0.040 0.000 0.712 356 K HN 0.108 nan 8.250 nan 0.000 0.441 357 K N 0.050 120.511 120.400 0.102 0.000 2.063 357 K HA -0.179 4.168 4.320 0.045 0.000 0.208 357 K C 2.237 178.935 176.600 0.162 0.000 1.048 357 K CA 1.623 58.006 56.287 0.159 0.000 0.928 357 K CB -0.510 32.103 32.500 0.188 0.000 0.713 357 K HN 0.404 nan 8.250 nan 0.000 0.442 358 c N 1.382 120.080 118.600 0.163 0.000 2.429 358 c HA -0.092 4.505 4.570 0.045 0.000 0.277 358 c C 2.591 176.694 174.090 0.023 0.000 1.262 358 c CA 1.157 57.592 56.329 0.176 0.000 1.733 358 c CB -0.759 41.857 42.510 0.177 0.000 2.010 358 c HN 0.553 nan 8.230 nan 0.000 0.483 359 Q N -0.292 119.502 119.800 -0.009 0.000 2.096 359 Q HA -0.261 4.106 4.340 0.045 0.000 0.204 359 Q C 2.376 178.295 176.000 -0.135 0.000 0.982 359 Q CA 2.034 57.797 55.803 -0.067 0.000 0.850 359 Q CB -0.221 28.494 28.738 -0.039 0.000 0.901 359 Q HN 0.745 nan 8.270 nan 0.000 0.422 360 Q N -0.696 119.012 119.800 -0.153 0.000 2.061 360 Q HA -0.219 4.148 4.340 0.045 0.000 0.204 360 Q C 1.785 177.395 176.000 -0.651 0.000 0.984 360 Q CA 1.454 57.070 55.803 -0.311 0.000 0.846 360 Q CB -0.309 28.294 28.738 -0.226 0.000 0.902 360 Q HN 0.485 nan 8.270 nan 0.000 0.421 361 W N 0.970 121.651 121.300 -1.032 0.000 2.358 361 W HA -0.153 4.534 4.660 0.046 0.000 0.303 361 W C 2.505 178.652 176.519 -0.621 0.000 1.208 361 W CA 1.447 58.077 57.345 -1.190 0.000 1.274 361 W CB -0.846 28.206 29.460 -0.680 0.000 1.138 361 W HN 0.021 nan 8.180 nan 0.000 0.515 362 S N -0.088 115.389 115.700 -0.372 0.000 2.353 362 S HA -0.334 4.163 4.470 0.045 0.000 0.222 362 S C 2.013 176.466 174.600 -0.246 0.000 1.035 362 S CA 2.059 60.047 58.200 -0.354 0.000 1.025 362 S CB -0.777 62.278 63.200 -0.243 0.000 0.902 362 S HN 0.529 nan 8.310 nan 0.000 0.440 363 Q N -0.110 119.562 119.800 -0.213 0.000 2.014 363 Q HA -0.204 4.163 4.340 0.045 0.000 0.207 363 Q C 2.293 178.215 176.000 -0.130 0.000 0.993 363 Q CA 1.937 57.649 55.803 -0.152 0.000 0.850 363 Q CB -0.256 28.397 28.738 -0.142 0.000 0.916 363 Q HN 0.487 nan 8.270 nan 0.000 0.417 364 Q N -0.148 119.526 119.800 -0.210 0.000 2.226 364 Q HA -0.099 4.268 4.340 0.045 0.000 0.204 364 Q C 2.065 178.119 176.000 0.089 0.000 0.975 364 Q CA 1.564 57.300 55.803 -0.110 0.000 0.866 364 Q CB -0.111 28.410 28.738 -0.361 0.000 0.915 364 Q HN 0.510 nan 8.270 nan 0.000 0.440 365 S N -1.122 114.580 115.700 0.003 0.000 2.603 365 S HA 0.180 4.677 4.470 0.045 0.000 0.220 365 S C 1.260 175.897 174.600 0.061 0.000 0.967 365 S CA 0.488 58.772 58.200 0.139 0.000 0.920 365 S CB -0.045 63.150 63.200 -0.008 0.000 0.773 365 S HN 0.421 nan 8.310 nan 0.000 0.529 366 G N 1.081 109.891 108.800 0.016 0.000 2.273 366 G HA2 -0.298 3.689 3.960 0.045 0.000 0.280 366 G HA3 -0.298 3.689 3.960 0.045 0.000 0.280 366 G C 0.304 175.195 174.900 -0.014 0.000 1.047 366 G CA 0.341 45.446 45.100 0.009 0.000 0.869 366 G HN 0.672 nan 8.290 nan 0.000 0.502 367 Q N -2.392 117.371 119.800 -0.061 0.000 2.460 367 Q HA -0.181 4.186 4.340 0.045 0.000 0.248 367 Q C 1.525 177.489 176.000 -0.061 0.000 0.847 367 Q CA 1.539 57.296 55.803 -0.077 0.000 1.214 367 Q CB -1.637 27.072 28.738 -0.049 0.000 1.523 367 Q HN 0.659 nan 8.270 nan 0.000 0.602 368 N N -0.943 117.730 118.700 -0.044 0.000 2.309 368 N HA -0.019 4.748 4.740 0.045 0.000 0.182 368 N C 0.149 175.598 175.510 -0.101 0.000 1.018 368 N CA 1.111 54.150 53.050 -0.019 0.000 0.876 368 N CB 0.390 38.908 38.487 0.052 0.000 0.972 368 N HN 0.172 nan 8.380 nan 0.000 0.434 369 V N 0.596 120.359 119.914 -0.251 0.000 2.540 369 V HA 0.426 4.573 4.120 0.045 0.000 0.302 369 V C 0.201 176.093 176.094 -0.336 0.000 1.035 369 V CA -0.670 61.386 62.300 -0.406 0.000 0.873 369 V CB 1.821 33.042 31.823 -1.002 0.000 0.992 369 V HN 0.205 nan 8.190 nan 0.000 0.428 370 T N 0.535 114.960 114.554 -0.215 0.000 2.858 370 T HA 0.689 5.066 4.350 0.045 0.000 0.285 370 T C -0.661 173.985 174.700 -0.090 0.000 1.052 370 T CA -0.719 61.292 62.100 -0.149 0.000 1.009 370 T CB 1.840 70.651 68.868 -0.094 0.000 1.241 370 T HN 0.609 nan 8.240 nan 0.000 0.542 371 c N 1.266 119.835 118.600 -0.051 0.000 2.482 371 c HA 0.926 5.523 4.570 0.045 0.000 0.317 371 c C 0.475 174.562 174.090 -0.004 0.000 1.197 371 c CA -0.748 55.585 56.329 0.007 0.000 1.432 371 c CB 0.316 42.832 42.510 0.010 0.000 2.062 371 c HN 1.213 nan 8.230 nan 0.000 0.471 372 A N 2.583 125.405 122.820 0.002 0.000 2.337 372 A HA 0.940 5.287 4.320 0.045 0.000 0.331 372 A C -0.224 177.349 177.584 -0.019 0.000 1.137 372 A CA -0.234 51.788 52.037 -0.026 0.000 0.807 372 A CB 0.845 19.814 19.000 -0.053 0.000 1.250 372 A HN 0.808 nan 8.150 nan 0.000 0.468 373 T N 0.594 115.128 114.554 -0.033 0.000 2.876 373 T HA 0.751 5.128 4.350 0.045 0.000 0.289 373 T C -0.317 174.348 174.700 -0.059 0.000 1.014 373 T CA 0.090 62.169 62.100 -0.034 0.000 0.986 373 T CB 1.724 70.579 68.868 -0.021 0.000 1.021 373 T HN 1.405 nan 8.240 nan 0.000 0.458 374 A N 0.915 123.691 122.820 -0.073 0.000 2.515 374 A HA 0.748 5.095 4.320 0.045 0.000 0.296 374 A C 0.850 178.378 177.584 -0.094 0.000 1.094 374 A CA -0.701 51.281 52.037 -0.093 0.000 0.718 374 A CB 1.352 20.278 19.000 -0.123 0.000 1.307 374 A HN 0.652 nan 8.150 nan 0.000 0.408 375 S N -0.265 115.378 115.700 -0.095 0.000 2.489 375 S HA 0.135 4.632 4.470 0.045 0.000 0.228 375 S C 0.803 175.330 174.600 -0.122 0.000 0.995 375 S CA 1.275 59.416 58.200 -0.098 0.000 0.934 375 S CB -0.252 62.899 63.200 -0.082 0.000 0.771 375 S HN 1.311 nan 8.310 nan 0.000 0.522 376 T N -3.091 111.385 114.554 -0.131 0.000 2.843 376 T HA 0.322 4.699 4.350 0.045 0.000 0.302 376 T C 0.740 175.324 174.700 -0.193 0.000 1.232 376 T CA -0.556 61.456 62.100 -0.148 0.000 1.009 376 T CB 1.233 70.036 68.868 -0.108 0.000 1.254 376 T HN -0.193 nan 8.240 nan 0.000 0.504 377 T N 1.036 115.432 114.554 -0.264 0.000 2.746 377 T HA -0.078 4.299 4.350 0.045 0.000 0.267 377 T C 1.327 175.819 174.700 -0.346 0.000 1.039 377 T CA 1.704 63.559 62.100 -0.410 0.000 1.142 377 T CB -0.543 67.787 68.868 -0.896 0.000 0.866 377 T HN 0.699 nan 8.240 nan 0.000 0.444 378 D N 1.242 121.494 120.400 -0.246 0.000 2.144 378 D HA -0.086 4.581 4.640 0.045 0.000 0.199 378 D C 1.896 178.007 176.300 -0.316 0.000 0.984 378 D CA 0.943 54.860 54.000 -0.138 0.000 0.834 378 D CB -0.385 40.467 40.800 0.086 0.000 0.955 378 D HN 0.302 nan 8.370 nan 0.000 0.465 379 D N -0.360 119.890 120.400 -0.250 0.000 2.144 379 D HA -0.088 4.579 4.640 0.045 0.000 0.200 379 D C 2.113 178.257 176.300 -0.260 0.000 0.978 379 D CA 0.418 54.261 54.000 -0.262 0.000 0.833 379 D CB -0.476 40.217 40.800 -0.178 0.000 0.961 379 D HN 0.193 nan 8.370 nan 0.000 0.470 380 c N 0.322 118.780 118.600 -0.237 0.000 2.425 380 c HA -0.050 4.547 4.570 0.045 0.000 0.277 380 c C 2.796 176.740 174.090 -0.243 0.000 1.280 380 c CA 0.032 56.226 56.329 -0.224 0.000 1.744 380 c CB -0.920 41.458 42.510 -0.220 0.000 1.989 380 c HN 0.342 nan 8.230 nan 0.000 0.491 381 I N 0.101 120.512 120.570 -0.266 0.000 2.264 381 I HA -0.183 4.014 4.170 0.045 0.000 0.248 381 I C 2.342 178.287 176.117 -0.287 0.000 1.111 381 I CA 1.373 62.531 61.300 -0.238 0.000 1.382 381 I CB -0.338 37.568 38.000 -0.157 0.000 1.060 381 I HN 0.156 nan 8.210 nan 0.000 0.418 382 V N 0.831 120.488 119.914 -0.429 0.000 2.358 382 V HA -0.246 3.901 4.120 0.045 0.000 0.246 382 V C 2.352 178.305 176.094 -0.235 0.000 1.047 382 V CA 1.474 63.534 62.300 -0.399 0.000 1.035 382 V CB -0.421 31.104 31.823 -0.497 0.000 0.658 382 V HN 0.358 nan 8.190 nan 0.000 0.452 383 L N -0.362 120.734 121.223 -0.212 0.000 2.042 383 L HA -0.189 4.178 4.340 0.045 0.000 0.210 383 L C 2.501 179.288 176.870 -0.138 0.000 1.076 383 L CA 1.350 56.096 54.840 -0.157 0.000 0.749 383 L CB -0.743 41.226 42.059 -0.148 0.000 0.893 383 L HN 0.217 nan 8.230 nan 0.000 0.432 384 V N 0.067 119.889 119.914 -0.154 0.000 2.295 384 V HA -0.300 3.847 4.120 0.045 0.000 0.246 384 V C 2.428 178.464 176.094 -0.097 0.000 1.049 384 V CA 1.687 63.909 62.300 -0.129 0.000 1.024 384 V CB -0.408 31.328 31.823 -0.145 0.000 0.648 384 V HN 0.341 nan 8.190 nan 0.000 0.447 385 L N -0.498 120.664 121.223 -0.101 0.000 2.042 385 L HA -0.207 4.160 4.340 0.045 0.000 0.210 385 L C 2.563 179.396 176.870 -0.062 0.000 1.076 385 L CA 1.689 56.487 54.840 -0.070 0.000 0.749 385 L CB -0.546 41.475 42.059 -0.063 0.000 0.893 385 L HN 0.283 nan 8.230 nan 0.000 0.432 386 K N -0.310 120.043 120.400 -0.078 0.000 2.362 386 K HA -0.028 4.319 4.320 0.045 0.000 0.200 386 K C 1.280 177.847 176.600 -0.056 0.000 1.046 386 K CA 0.737 56.985 56.287 -0.065 0.000 0.952 386 K CB -0.052 32.403 32.500 -0.076 0.000 0.753 386 K HN 0.485 nan 8.250 nan 0.000 0.466 387 G N 1.561 110.325 108.800 -0.060 0.000 2.143 387 G HA2 -0.278 3.709 3.960 0.045 0.000 0.249 387 G HA3 -0.278 3.709 3.960 0.045 0.000 0.249 387 G C 0.420 175.286 174.900 -0.056 0.000 0.981 387 G CA 0.484 45.553 45.100 -0.051 0.000 0.665 387 G HN 0.440 nan 8.290 nan 0.000 0.528 388 E N -0.261 119.898 120.200 -0.068 0.000 2.385 388 E HA 0.478 4.855 4.350 0.045 0.000 0.194 388 E C 1.339 177.895 176.600 -0.073 0.000 1.013 388 E CA 0.730 57.089 56.400 -0.069 0.000 0.866 388 E CB 0.356 30.013 29.700 -0.072 0.000 0.832 388 E HN 0.823 nan 8.360 nan 0.000 0.500 389 A N 0.213 122.981 122.820 -0.086 0.000 2.479 389 A HA 0.342 4.689 4.320 0.045 0.000 0.296 389 A C -0.394 177.134 177.584 -0.092 0.000 1.121 389 A CA -0.703 51.277 52.037 -0.094 0.000 0.743 389 A CB 1.344 20.265 19.000 -0.132 0.000 1.323 389 A HN -0.118 nan 8.150 nan 0.000 0.415 390 D N -0.221 120.126 120.400 -0.088 0.000 2.324 390 D HA 0.414 5.081 4.640 0.045 0.000 0.212 390 D C 0.527 176.742 176.300 -0.142 0.000 0.984 390 D CA 1.714 55.676 54.000 -0.064 0.000 0.885 390 D CB 0.813 41.627 40.800 0.022 0.000 0.996 390 D HN 0.851 nan 8.370 nan 0.000 0.505 391 A N 0.318 122.953 122.820 -0.309 0.000 2.599 391 A HA 0.626 4.973 4.320 0.045 0.000 0.294 391 A C -1.704 175.216 177.584 -1.107 0.000 1.055 391 A CA -0.779 50.940 52.037 -0.530 0.000 0.683 391 A CB 0.991 19.755 19.000 -0.393 0.000 1.278 391 A HN 0.130 nan 8.150 nan 0.000 0.412 392 L N -0.990 119.660 121.223 -0.954 0.000 2.775 392 L HA 0.795 5.162 4.340 0.045 0.000 0.263 392 L C -1.129 175.566 176.870 -0.291 0.000 1.017 392 L CA -0.949 53.326 54.840 -0.942 0.000 0.891 392 L CB 1.896 43.618 42.059 -0.562 0.000 1.482 392 L HN 0.652 nan 8.230 nan 0.000 0.410 393 N N 1.120 119.836 118.700 0.026 0.000 2.455 393 N HA 0.719 5.487 4.740 0.045 0.000 0.280 393 N C -1.559 174.018 175.510 0.111 0.000 1.055 393 N CA -0.226 52.937 53.050 0.187 0.000 0.961 393 N CB 1.110 39.746 38.487 0.248 0.000 1.121 393 N HN 0.707 nan 8.380 nan 0.000 0.476 394 L N 1.615 122.909 121.223 0.119 0.000 2.381 394 L HA 0.384 4.751 4.340 0.045 0.000 0.268 394 L C -0.145 176.696 176.870 -0.048 0.000 0.997 394 L CA -1.232 53.661 54.840 0.088 0.000 0.818 394 L CB 1.903 44.036 42.059 0.123 0.000 1.310 394 L HN 0.590 nan 8.230 nan 0.000 0.416 395 D N 1.186 121.416 120.400 -0.283 0.000 2.400 395 D HA 0.090 4.757 4.640 0.045 0.000 0.238 395 D C 1.351 177.673 176.300 0.037 0.000 1.157 395 D CA 0.667 54.320 54.000 -0.579 0.000 0.889 395 D CB 1.652 42.196 40.800 -0.428 0.000 1.199 395 D HN 0.624 nan 8.370 nan 0.000 0.436 396 G N 2.072 111.008 108.800 0.227 0.000 2.503 396 G HA2 -0.271 3.717 3.960 0.045 0.000 0.221 396 G HA3 -0.271 3.717 3.960 0.045 0.000 0.221 396 G C 1.409 176.540 174.900 0.385 0.000 1.131 396 G CA 0.811 46.144 45.100 0.387 0.000 0.756 396 G HN 0.642 nan 8.290 nan 0.000 0.572 397 G N -0.304 108.637 108.800 0.236 0.000 2.422 397 G HA2 -0.169 3.818 3.960 0.045 0.000 0.218 397 G HA3 -0.169 3.818 3.960 0.045 0.000 0.218 397 G C 1.576 176.537 174.900 0.101 0.000 1.146 397 G CA 0.973 46.133 45.100 0.100 0.000 0.769 397 G HN 0.462 nan 8.290 nan 0.000 0.547 398 Y N 0.309 120.702 120.300 0.155 0.000 2.395 398 Y HA 0.233 4.811 4.550 0.047 0.000 0.293 398 Y C 2.605 178.575 175.900 0.115 0.000 1.123 398 Y CA -0.347 57.821 58.100 0.115 0.000 1.227 398 Y CB -0.231 38.265 38.460 0.060 0.000 1.012 398 Y HN 0.138 nan 8.280 nan 0.000 0.552 399 I N -1.234 119.515 120.570 0.299 0.000 2.361 399 I HA -0.348 3.849 4.170 0.045 0.000 0.251 399 I C 2.244 178.478 176.117 0.196 0.000 1.133 399 I CA 1.497 62.937 61.300 0.232 0.000 1.413 399 I CB -0.417 37.759 38.000 0.293 0.000 1.073 399 I HN 0.197 nan 8.210 nan 0.000 0.424 400 Y N 1.711 122.094 120.300 0.138 0.000 2.145 400 Y HA -0.291 4.288 4.550 0.047 0.000 0.286 400 Y C 2.707 178.565 175.900 -0.069 0.000 1.145 400 Y CA 2.263 60.411 58.100 0.080 0.000 1.148 400 Y CB -0.496 37.999 38.460 0.058 0.000 0.981 400 Y HN 0.029 nan 8.280 nan 0.000 0.507 401 T N 0.778 115.410 114.554 0.130 0.000 2.635 401 T HA -0.282 4.095 4.350 0.045 0.000 0.267 401 T C 2.066 176.709 174.700 -0.094 0.000 1.040 401 T CA 1.829 63.938 62.100 0.016 0.000 1.156 401 T CB -0.883 68.093 68.868 0.179 0.000 0.863 401 T HN 0.521 nan 8.240 nan 0.000 0.430 402 A N 1.136 123.934 122.820 -0.037 0.000 1.972 402 A HA 0.143 4.490 4.320 0.045 0.000 0.219 402 A C 2.592 180.028 177.584 -0.247 0.000 1.169 402 A CA 1.830 53.828 52.037 -0.067 0.000 0.635 402 A CB -1.241 17.744 19.000 -0.024 0.000 0.810 402 A HN 0.527 nan 8.150 nan 0.000 0.446 403 G N -0.225 108.260 108.800 -0.525 0.000 2.404 403 G HA2 -0.181 3.806 3.960 0.045 0.000 0.215 403 G HA3 -0.181 3.806 3.960 0.045 0.000 0.215 403 G C 1.584 175.871 174.900 -1.022 0.000 1.174 403 G CA 0.845 45.279 45.100 -1.109 0.000 0.780 403 G HN 0.515 nan 8.290 nan 0.000 0.537 404 K N -0.219 119.656 120.400 -0.874 0.000 2.218 404 K HA -0.102 4.245 4.320 0.045 0.000 0.205 404 K C 2.044 178.500 176.600 -0.241 0.000 1.046 404 K CA 1.070 57.089 56.287 -0.447 0.000 0.933 404 K CB -0.325 31.932 32.500 -0.404 0.000 0.728 404 K HN 0.350 nan 8.250 nan 0.000 0.454 405 c N 0.039 118.515 118.600 -0.207 0.000 2.697 405 c HA 0.213 4.810 4.570 0.045 0.000 0.267 405 c C 1.496 175.543 174.090 -0.073 0.000 1.278 405 c CA 0.187 56.465 56.329 -0.085 0.000 1.708 405 c CB -0.735 41.782 42.510 0.012 0.000 1.860 405 c HN 0.751 nan 8.230 nan 0.000 0.589 406 G N 0.584 109.316 108.800 -0.114 0.000 2.175 406 G HA2 -0.194 3.793 3.960 0.045 0.000 0.244 406 G HA3 -0.194 3.793 3.960 0.045 0.000 0.244 406 G C 0.060 174.933 174.900 -0.044 0.000 0.982 406 G CA -0.275 44.791 45.100 -0.056 0.000 0.641 406 G HN 0.489 nan 8.290 nan 0.000 0.527 407 L N 0.781 121.960 121.223 -0.074 0.000 2.436 407 L HA 0.616 4.983 4.340 0.045 0.000 0.265 407 L C 1.104 177.961 176.870 -0.020 0.000 1.168 407 L CA -0.473 54.340 54.840 -0.046 0.000 0.815 407 L CB 1.201 43.225 42.059 -0.058 0.000 1.109 407 L HN 0.338 nan 8.230 nan 0.000 0.462 408 V N -0.377 119.543 119.914 0.011 0.000 2.914 408 V HA 0.630 4.778 4.120 0.045 0.000 0.314 408 V C -2.589 173.519 176.094 0.023 0.000 1.084 408 V CA -2.340 59.989 62.300 0.048 0.000 0.963 408 V CB 1.662 33.522 31.823 0.060 0.000 1.025 408 V HN 0.552 nan 8.190 nan 0.000 0.432 409 P HA 0.307 nan 4.420 nan 0.000 0.276 409 P C 0.147 177.428 177.300 -0.032 0.000 1.230 409 P CA 0.038 63.089 63.100 -0.082 0.000 0.776 409 P CB 1.976 33.520 31.700 -0.260 0.000 0.888 410 V N 3.054 122.964 119.914 -0.006 0.000 2.948 410 V HA 0.230 4.377 4.120 0.045 0.000 0.234 410 V C 0.830 176.964 176.094 0.067 0.000 1.205 410 V CA 0.782 63.112 62.300 0.051 0.000 1.234 410 V CB -0.066 31.811 31.823 0.089 0.000 1.020 410 V HN 0.387 nan 8.190 nan 0.000 0.491 411 L N -0.442 120.833 121.223 0.085 0.000 2.434 411 L HA 0.830 5.197 4.340 0.045 0.000 0.260 411 L C -0.878 176.057 176.870 0.109 0.000 0.983 411 L CA -0.576 54.328 54.840 0.107 0.000 0.820 411 L CB 2.162 44.312 42.059 0.152 0.000 1.361 411 L HN 0.151 nan 8.230 nan 0.000 0.410 412 A N 1.061 123.952 122.820 0.118 0.000 2.340 412 A HA 0.588 4.935 4.320 0.045 0.000 0.331 412 A C -0.528 177.139 177.584 0.138 0.000 1.140 412 A CA -0.543 51.592 52.037 0.163 0.000 0.801 412 A CB 0.797 19.951 19.000 0.256 0.000 1.234 412 A HN 0.740 nan 8.150 nan 0.000 0.469 413 E N 1.025 121.324 120.200 0.166 0.000 2.465 413 E HA 0.007 4.384 4.350 0.045 0.000 0.260 413 E C -0.514 176.095 176.600 0.016 0.000 0.980 413 E CA 0.466 56.896 56.400 0.051 0.000 0.927 413 E CB 0.417 30.163 29.700 0.077 0.000 0.934 413 E HN 0.602 nan 8.360 nan 0.000 0.459 414 N N 2.169 120.822 118.700 -0.079 0.000 2.399 414 N HA 0.169 4.936 4.740 0.045 0.000 0.284 414 N C -0.724 174.715 175.510 -0.118 0.000 1.025 414 N CA -0.629 52.383 53.050 -0.063 0.000 0.885 414 N CB 1.106 39.563 38.487 -0.050 0.000 1.339 414 N HN 0.382 nan 8.380 nan 0.000 0.487 415 R N 1.371 121.813 120.500 -0.096 0.000 2.606 415 R HA 0.380 4.747 4.340 0.045 0.000 0.249 415 R C -0.335 175.911 176.300 -0.090 0.000 1.127 415 R CA -0.907 55.123 56.100 -0.117 0.000 1.133 415 R CB 0.657 30.882 30.300 -0.124 0.000 1.243 415 R HN 0.322 nan 8.270 nan 0.000 0.558 416 K N 0.658 121.002 120.400 -0.094 0.000 2.382 416 K HA 0.189 4.536 4.320 0.045 0.000 0.275 416 K C -0.711 175.845 176.600 -0.073 0.000 1.009 416 K CA -0.420 55.821 56.287 -0.076 0.000 0.970 416 K CB 0.797 33.251 32.500 -0.077 0.000 0.934 416 K HN 0.779 nan 8.250 nan 0.000 0.479 417 S N 0.115 115.784 115.700 -0.053 0.000 2.595 417 S HA 0.240 4.737 4.470 0.045 0.000 0.281 417 S C 0.330 174.902 174.600 -0.047 0.000 1.117 417 S CA -0.800 57.370 58.200 -0.050 0.000 0.873 417 S CB 1.705 64.893 63.200 -0.020 0.000 1.108 417 S HN 0.622 nan 8.310 nan 0.000 0.477 418 S N -0.274 115.391 115.700 -0.059 0.000 2.524 418 S HA 0.216 4.713 4.470 0.045 0.000 0.216 418 S C 0.527 175.093 174.600 -0.057 0.000 0.987 418 S CA -0.060 58.106 58.200 -0.058 0.000 0.909 418 S CB -0.199 62.960 63.200 -0.069 0.000 0.781 418 S HN 0.631 nan 8.310 nan 0.000 0.521 419 K N 0.840 121.204 120.400 -0.061 0.000 2.118 419 K HA 0.276 4.623 4.320 0.045 0.000 0.254 419 K C -0.472 176.109 176.600 -0.032 0.000 0.961 419 K CA -0.406 55.818 56.287 -0.106 0.000 0.876 419 K CB 0.444 32.846 32.500 -0.162 0.000 1.077 419 K HN 0.301 nan 8.250 nan 0.000 0.440 420 H N -0.645 118.408 119.070 -0.028 0.000 3.047 420 H HA -0.205 4.378 4.556 0.045 0.000 0.263 420 H C 1.218 176.533 175.328 -0.023 0.000 1.168 420 H CA 1.032 57.066 56.048 -0.023 0.000 1.152 420 H CB -1.264 28.486 29.762 -0.021 0.000 1.278 420 H HN 0.725 nan 8.280 nan 0.000 0.339 421 S N -1.041 114.694 115.700 0.057 0.000 2.400 421 S HA -0.256 4.241 4.470 0.045 0.000 0.232 421 S C 2.292 176.907 174.600 0.025 0.000 1.025 421 S CA 1.266 59.481 58.200 0.025 0.000 0.993 421 S CB -0.261 62.937 63.200 -0.004 0.000 0.808 421 S HN 0.602 nan 8.310 nan 0.000 0.478 422 S N 2.217 117.936 115.700 0.033 0.000 2.368 422 S HA 0.057 4.555 4.470 0.045 0.000 0.225 422 S C 0.904 175.521 174.600 0.029 0.000 1.030 422 S CA 0.352 58.567 58.200 0.026 0.000 0.999 422 S CB -0.954 62.263 63.200 0.028 0.000 0.844 422 S HN 0.486 nan 8.310 nan 0.000 0.459 423 L N 2.373 123.623 121.223 0.045 0.000 2.456 423 L HA 0.224 4.591 4.340 0.045 0.000 0.272 423 L C 0.450 177.326 176.870 0.010 0.000 1.189 423 L CA -0.319 54.535 54.840 0.023 0.000 0.846 423 L CB 0.233 42.299 42.059 0.011 0.000 1.111 423 L HN 0.215 nan 8.230 nan 0.000 0.475 424 D N 0.854 121.255 120.400 0.002 0.000 2.423 424 D HA -0.067 4.600 4.640 0.045 0.000 0.238 424 D C 0.970 177.266 176.300 -0.006 0.000 1.142 424 D CA -0.001 53.998 54.000 -0.001 0.000 0.884 424 D CB 1.089 41.890 40.800 0.001 0.000 1.199 424 D HN 0.617 nan 8.370 nan 0.000 0.438 425 c N 2.733 121.329 118.600 -0.008 0.000 2.401 425 c HA -0.157 4.440 4.570 0.045 0.000 0.276 425 c C 2.474 176.557 174.090 -0.012 0.000 1.233 425 c CA 0.919 57.239 56.329 -0.015 0.000 1.753 425 c CB -0.892 41.606 42.510 -0.021 0.000 2.029 425 c HN 0.606 nan 8.230 nan 0.000 0.478 426 V N 0.680 120.594 119.914 -0.001 0.000 2.759 426 V HA -0.119 4.028 4.120 0.045 0.000 0.256 426 V C 2.119 178.217 176.094 0.006 0.000 1.080 426 V CA 1.809 64.115 62.300 0.009 0.000 1.101 426 V CB -0.508 31.328 31.823 0.021 0.000 0.698 426 V HN 0.612 nan 8.190 nan 0.000 0.477 427 L N -1.249 119.970 121.223 -0.006 0.000 2.556 427 L HA 0.203 4.570 4.340 0.045 0.000 0.226 427 L C 1.413 178.253 176.870 -0.050 0.000 1.089 427 L CA 0.005 54.835 54.840 -0.017 0.000 0.864 427 L CB 0.022 42.073 42.059 -0.014 0.000 1.067 427 L HN 0.130 nan 8.230 nan 0.000 0.477 428 R N 2.052 122.517 120.500 -0.057 0.000 2.570 428 R HA 0.116 4.484 4.340 0.045 0.000 0.277 428 R C -2.227 174.002 176.300 -0.117 0.000 1.039 428 R CA -1.450 54.583 56.100 -0.111 0.000 1.065 428 R CB 0.521 30.786 30.300 -0.058 0.000 0.964 428 R HN -0.144 nan 8.270 nan 0.000 0.428 429 P HA 0.015 nan 4.420 nan 0.000 0.269 429 P C -0.679 176.588 177.300 -0.056 0.000 1.209 429 P CA -0.093 62.928 63.100 -0.131 0.000 0.776 429 P CB 0.695 32.273 31.700 -0.204 0.000 0.876 430 T N -1.650 112.900 114.554 -0.007 0.000 2.904 430 T HA 0.228 4.605 4.350 0.045 0.000 0.290 430 T C 0.764 175.462 174.700 -0.004 0.000 1.018 430 T CA -0.345 61.763 62.100 0.014 0.000 1.075 430 T CB 1.047 69.952 68.868 0.062 0.000 0.986 430 T HN 0.367 nan 8.240 nan 0.000 0.523 431 E N 0.865 121.062 120.200 -0.005 0.000 2.290 431 E HA 0.400 4.777 4.350 0.045 0.000 0.197 431 E C 0.985 177.547 176.600 -0.063 0.000 0.948 431 E CA 0.119 56.503 56.400 -0.026 0.000 0.895 431 E CB 0.200 29.887 29.700 -0.022 0.000 0.865 431 E HN 1.104 nan 8.360 nan 0.000 0.486 432 G N 0.857 109.631 108.800 -0.044 0.000 2.629 432 G HA2 -0.167 3.820 3.960 0.045 0.000 0.686 432 G HA3 -0.167 3.820 3.960 0.045 0.000 0.686 432 G C -0.896 173.963 174.900 -0.068 0.000 1.232 432 G CA -0.461 44.574 45.100 -0.108 0.000 0.803 432 G HN 0.193 nan 8.290 nan 0.000 0.638 433 Y N -1.259 118.971 120.300 -0.117 0.000 2.567 433 Y HA 0.848 5.423 4.550 0.041 0.000 0.333 433 Y C 0.353 176.161 175.900 -0.154 0.000 1.106 433 Y CA -1.913 56.103 58.100 -0.140 0.000 1.157 433 Y CB 1.270 39.642 38.460 -0.147 0.000 1.277 433 Y HN 0.533 nan 8.280 nan 0.000 0.490 434 L N 2.877 124.113 121.223 0.022 0.000 2.264 434 L HA 0.617 4.984 4.340 0.045 0.000 0.289 434 L C 0.065 176.984 176.870 0.081 0.000 1.044 434 L CA -1.108 53.687 54.840 -0.076 0.000 0.807 434 L CB 1.212 43.199 42.059 -0.121 0.000 1.192 434 L HN 0.919 nan 8.230 nan 0.000 0.425 435 A N 4.548 127.405 122.820 0.062 0.000 2.404 435 A HA 0.540 4.887 4.320 0.045 0.000 0.273 435 A C -0.054 177.634 177.584 0.175 0.000 1.144 435 A CA -0.347 51.784 52.037 0.157 0.000 0.806 435 A CB 0.359 19.425 19.000 0.111 0.000 1.080 435 A HN 0.571 nan 8.150 nan 0.000 0.509 436 V N -0.477 119.557 119.914 0.199 0.000 3.001 436 V HA 0.950 5.097 4.120 0.045 0.000 0.314 436 V C 0.040 176.274 176.094 0.234 0.000 1.099 436 V CA -0.557 61.856 62.300 0.188 0.000 0.989 436 V CB 1.564 33.472 31.823 0.142 0.000 1.040 436 V HN 1.534 nan 8.190 nan 0.000 0.434 437 A N 2.376 125.326 122.820 0.218 0.000 2.303 437 A HA 0.854 5.201 4.320 0.045 0.000 0.320 437 A C -0.644 176.978 177.584 0.064 0.000 1.192 437 A CA -0.616 51.505 52.037 0.140 0.000 0.821 437 A CB 1.228 20.442 19.000 0.356 0.000 1.188 437 A HN 1.330 nan 8.150 nan 0.000 0.492 438 V N 3.446 123.348 119.914 -0.021 0.000 2.495 438 V HA 0.674 4.821 4.120 0.045 0.000 0.298 438 V C 0.199 176.333 176.094 0.067 0.000 1.031 438 V CA -0.457 61.885 62.300 0.071 0.000 0.871 438 V CB 1.213 33.104 31.823 0.113 0.000 0.988 438 V HN 1.091 nan 8.190 nan 0.000 0.432 439 V N 1.714 121.714 119.914 0.142 0.000 3.155 439 V HA 0.780 4.927 4.120 0.045 0.000 0.313 439 V C -0.561 175.639 176.094 0.178 0.000 1.162 439 V CA -1.367 61.001 62.300 0.113 0.000 1.048 439 V CB 2.124 33.980 31.823 0.054 0.000 1.092 439 V HN 0.642 nan 8.190 nan 0.000 0.447 440 K N 1.314 121.737 120.400 0.038 0.000 2.276 440 K HA 0.330 4.677 4.320 0.045 0.000 0.283 440 K C 1.046 177.589 176.600 -0.095 0.000 1.044 440 K CA 0.124 56.334 56.287 -0.129 0.000 0.944 440 K CB 1.086 33.479 32.500 -0.179 0.000 1.012 440 K HN 0.828 nan 8.250 nan 0.000 0.472 441 K N 2.620 122.938 120.400 -0.137 0.000 2.074 441 K HA -0.242 4.105 4.320 0.045 0.000 0.209 441 K C 1.386 177.943 176.600 -0.072 0.000 1.048 441 K CA 1.834 58.074 56.287 -0.079 0.000 0.926 441 K CB -0.054 32.392 32.500 -0.090 0.000 0.713 441 K HN 0.685 nan 8.250 nan 0.000 0.444 442 A N 1.324 124.083 122.820 -0.102 0.000 2.019 442 A HA -0.133 4.214 4.320 0.045 0.000 0.219 442 A C 1.223 178.775 177.584 -0.054 0.000 1.164 442 A CA 1.001 52.991 52.037 -0.077 0.000 0.644 442 A CB -0.376 18.568 19.000 -0.094 0.000 0.805 442 A HN 0.324 nan 8.150 nan 0.000 0.449 443 N N 1.721 120.390 118.700 -0.052 0.000 2.895 443 N HA 0.088 4.855 4.740 0.045 0.000 0.277 443 N C -0.763 174.738 175.510 -0.014 0.000 1.185 443 N CA 0.112 53.144 53.050 -0.031 0.000 1.106 443 N CB -0.262 38.208 38.487 -0.029 0.000 1.422 443 N HN 0.537 nan 8.380 nan 0.000 0.521 444 E N -0.515 119.677 120.200 -0.014 0.000 2.383 444 E HA 0.270 4.647 4.350 0.045 0.000 0.264 444 E C 1.034 177.637 176.600 0.005 0.000 1.050 444 E CA 0.097 56.495 56.400 -0.004 0.000 0.896 444 E CB 0.539 30.234 29.700 -0.008 0.000 0.982 444 E HN 0.512 nan 8.360 nan 0.000 0.424 445 G N 1.831 110.639 108.800 0.014 0.000 2.196 445 G HA2 -0.294 3.693 3.960 0.045 0.000 0.268 445 G HA3 -0.294 3.693 3.960 0.045 0.000 0.268 445 G C -0.024 174.891 174.900 0.026 0.000 0.975 445 G CA 0.350 45.461 45.100 0.020 0.000 0.648 445 G HN 0.358 nan 8.290 nan 0.000 0.538 446 L N 2.648 123.888 121.223 0.028 0.000 2.315 446 L HA 0.689 5.056 4.340 0.045 0.000 0.283 446 L C 0.821 177.733 176.870 0.071 0.000 1.089 446 L CA 0.509 55.373 54.840 0.040 0.000 0.833 446 L CB 0.483 42.561 42.059 0.032 0.000 1.170 446 L HN 0.543 nan 8.230 nan 0.000 0.442 447 T N 0.920 115.528 114.554 0.089 0.000 2.858 447 T HA 0.186 4.563 4.350 0.045 0.000 0.285 447 T C 0.816 175.637 174.700 0.203 0.000 1.052 447 T CA -0.564 61.624 62.100 0.146 0.000 1.009 447 T CB 0.381 69.330 68.868 0.134 0.000 1.241 447 T HN 0.698 nan 8.240 nan 0.000 0.542 448 W N 1.358 122.716 121.300 0.096 0.000 2.325 448 W HA -0.183 4.498 4.660 0.035 0.000 0.299 448 W C 0.859 177.457 176.519 0.132 0.000 1.215 448 W CA 1.794 59.216 57.345 0.128 0.000 1.244 448 W CB -0.301 29.219 29.460 0.100 0.000 1.140 448 W HN 0.662 nan 8.180 nan 0.000 0.523 449 N N 0.070 118.861 118.700 0.152 0.000 2.461 449 N HA -0.079 4.688 4.740 0.045 0.000 0.188 449 N C 0.938 176.447 175.510 -0.002 0.000 1.134 449 N CA 1.255 54.338 53.050 0.055 0.000 0.878 449 N CB 0.045 38.604 38.487 0.120 0.000 0.972 449 N HN 0.097 nan 8.380 nan 0.000 0.456 450 S N -0.787 114.908 115.700 -0.009 0.000 2.741 450 S HA 0.302 4.799 4.470 0.045 0.000 0.247 450 S C 1.260 175.826 174.600 -0.057 0.000 1.050 450 S CA -0.485 57.696 58.200 -0.031 0.000 1.025 450 S CB -0.280 62.918 63.200 -0.004 0.000 0.897 450 S HN 0.075 nan 8.310 nan 0.000 0.508 451 L N 0.724 121.900 121.223 -0.079 0.000 2.240 451 L HA 0.188 4.555 4.340 0.045 0.000 0.211 451 L C 1.505 178.216 176.870 -0.265 0.000 1.106 451 L CA 0.549 55.378 54.840 -0.018 0.000 0.793 451 L CB -0.157 41.955 42.059 0.089 0.000 0.927 451 L HN 0.332 nan 8.230 nan 0.000 0.446 452 K N 1.124 121.163 120.400 -0.601 0.000 2.524 452 K HA -0.141 4.206 4.320 0.045 0.000 0.279 452 K C 0.009 176.282 176.600 -0.545 0.000 0.993 452 K CA 0.524 56.146 56.287 -1.109 0.000 1.030 452 K CB 0.341 32.345 32.500 -0.826 0.000 0.891 452 K HN 0.129 nan 8.250 nan 0.000 0.488 453 D N 0.994 121.087 120.400 -0.512 0.000 3.077 453 D HA -0.173 4.494 4.640 0.045 0.000 0.217 453 D C -0.287 175.988 176.300 -0.042 0.000 1.162 453 D CA 1.246 55.130 54.000 -0.194 0.000 0.943 453 D CB -0.331 40.377 40.800 -0.153 0.000 1.122 453 D HN 0.470 nan 8.370 nan 0.000 0.413 454 K N 0.407 120.834 120.400 0.044 0.000 2.209 454 K HA 0.438 4.785 4.320 0.045 0.000 0.238 454 K C 0.836 177.586 176.600 0.251 0.000 1.028 454 K CA -0.364 56.007 56.287 0.139 0.000 0.935 454 K CB 0.912 33.498 32.500 0.144 0.000 1.162 454 K HN -0.019 nan 8.250 nan 0.000 0.485 455 K N 1.054 121.510 120.400 0.094 0.000 2.185 455 K HA 0.242 4.589 4.320 0.045 0.000 0.269 455 K C -0.277 176.221 176.600 -0.170 0.000 0.987 455 K CA -0.359 55.931 56.287 0.005 0.000 0.865 455 K CB 1.324 33.811 32.500 -0.021 0.000 1.090 455 K HN 0.668 nan 8.250 nan 0.000 0.450 456 S N 0.678 116.207 115.700 -0.285 0.000 2.566 456 S HA 0.552 5.049 4.470 0.045 0.000 0.298 456 S C -0.543 173.912 174.600 -0.240 0.000 1.083 456 S CA -0.874 57.032 58.200 -0.490 0.000 0.978 456 S CB 1.138 63.663 63.200 -1.125 0.000 1.073 456 S HN 0.592 nan 8.310 nan 0.000 0.491 457 c N 3.397 121.794 118.600 -0.338 0.000 2.322 457 c HA 0.637 5.234 4.570 0.045 0.000 0.324 457 c C -0.286 173.707 174.090 -0.162 0.000 1.249 457 c CA -0.597 55.629 56.329 -0.170 0.000 1.453 457 c CB -0.654 41.733 42.510 -0.205 0.000 2.145 457 c HN 0.892 nan 8.230 nan 0.000 0.466 458 H N 1.188 120.355 119.070 0.162 0.000 2.569 458 H HA 0.276 4.862 4.556 0.049 0.000 0.357 458 H C 0.992 176.400 175.328 0.133 0.000 1.153 458 H CA -0.053 56.145 56.048 0.251 0.000 1.193 458 H CB 2.072 32.046 29.762 0.352 0.000 1.602 458 H HN 0.689 nan 8.280 nan 0.000 0.523 459 T N 0.178 114.842 114.554 0.184 0.000 2.708 459 T HA 0.136 4.513 4.350 0.045 0.000 0.266 459 T C 0.835 175.467 174.700 -0.113 0.000 1.037 459 T CA 0.800 62.860 62.100 -0.066 0.000 1.146 459 T CB 0.173 68.903 68.868 -0.230 0.000 0.865 459 T HN 0.717 nan 8.240 nan 0.000 0.435 460 A N -0.345 122.487 122.820 0.020 0.000 2.581 460 A HA 0.555 4.902 4.320 0.045 0.000 0.294 460 A C -0.671 176.864 177.584 -0.081 0.000 1.035 460 A CA -0.833 51.228 52.037 0.041 0.000 0.684 460 A CB 0.716 19.815 19.000 0.165 0.000 1.282 460 A HN 0.311 nan 8.150 nan 0.000 0.417 461 V N 2.283 121.995 119.914 -0.337 0.000 2.814 461 V HA 0.212 4.359 4.120 0.045 0.000 0.307 461 V C 0.923 176.721 176.094 -0.493 0.000 1.089 461 V CA 2.065 63.829 62.300 -0.892 0.000 1.212 461 V CB 0.403 31.675 31.823 -0.918 0.000 0.912 461 V HN 1.108 nan 8.190 nan 0.000 0.497 462 D N 0.967 121.044 120.400 -0.538 0.000 2.911 462 D HA -0.146 4.521 4.640 0.045 0.000 0.199 462 D C 0.555 176.702 176.300 -0.256 0.000 1.041 462 D CA 1.205 55.073 54.000 -0.220 0.000 1.013 462 D CB -0.522 40.183 40.800 -0.157 0.000 1.093 462 D HN 0.713 nan 8.370 nan 0.000 0.431 463 R N 0.117 120.508 120.500 -0.181 0.000 2.500 463 R HA 0.488 4.855 4.340 0.045 0.000 0.277 463 R C 1.549 177.906 176.300 0.094 0.000 1.026 463 R CA -0.051 55.951 56.100 -0.164 0.000 1.058 463 R CB 0.660 30.858 30.300 -0.170 0.000 1.078 463 R HN -0.081 nan 8.270 nan 0.000 0.509 464 T N 1.237 115.881 114.554 0.150 0.000 2.588 464 T HA -0.212 4.166 4.350 0.045 0.000 0.261 464 T C 1.793 176.605 174.700 0.186 0.000 1.069 464 T CA 1.915 64.135 62.100 0.200 0.000 1.172 464 T CB -0.216 68.718 68.868 0.110 0.000 0.863 464 T HN 0.742 nan 8.240 nan 0.000 0.408 465 A N 0.931 123.918 122.820 0.277 0.000 1.970 465 A HA 0.279 4.626 4.320 0.045 0.000 0.216 465 A C 2.515 180.274 177.584 0.291 0.000 1.170 465 A CA 1.537 53.754 52.037 0.300 0.000 0.645 465 A CB -1.008 18.273 19.000 0.468 0.000 0.816 465 A HN 0.530 nan 8.150 nan 0.000 0.447 466 G N -2.772 106.194 108.800 0.277 0.000 2.551 466 G HA2 0.004 3.991 3.960 0.045 0.000 0.216 466 G HA3 0.004 3.991 3.960 0.045 0.000 0.216 466 G C 1.222 176.384 174.900 0.437 0.000 1.137 466 G CA 0.893 46.195 45.100 0.336 0.000 0.798 466 G HN 0.606 nan 8.290 nan 0.000 0.536 467 W N -0.416 120.921 121.300 0.062 0.000 5.029 467 W HA 0.080 4.769 4.660 0.048 0.000 0.184 467 W C 1.406 177.867 176.519 -0.096 0.000 1.092 467 W CA 0.124 57.448 57.345 -0.035 0.000 2.098 467 W CB -0.232 29.171 29.460 -0.094 0.000 0.777 467 W HN 0.037 nan 8.180 nan 0.000 1.010 468 N N 1.612 120.388 118.700 0.126 0.000 2.104 468 N HA -0.164 4.603 4.740 0.045 0.000 0.190 468 N C 1.503 176.983 175.510 -0.049 0.000 1.024 468 N CA 1.986 55.051 53.050 0.025 0.000 0.853 468 N CB -0.547 38.038 38.487 0.164 0.000 1.008 468 N HN 0.097 nan 8.380 nan 0.000 0.424 469 I N 1.527 122.102 120.570 0.008 0.000 2.162 469 I HA -0.096 4.101 4.170 0.045 0.000 0.238 469 I C -0.680 175.380 176.117 -0.094 0.000 1.076 469 I CA 1.056 62.350 61.300 -0.010 0.000 1.353 469 I CB -2.247 35.760 38.000 0.013 0.000 1.063 469 I HN 0.059 nan 8.210 nan 0.000 0.408 470 P HA -0.123 nan 4.420 nan 0.000 0.216 470 P C 1.869 178.966 177.300 -0.339 0.000 1.153 470 P CA 1.439 64.387 63.100 -0.254 0.000 0.844 470 P CB -0.101 31.127 31.700 -0.786 0.000 0.787 471 M N -0.660 118.608 119.600 -0.554 0.000 2.254 471 M HA 0.039 4.546 4.480 0.045 0.000 0.265 471 M C 2.347 178.395 176.300 -0.420 0.000 1.066 471 M CA 1.497 56.391 55.300 -0.676 0.000 1.123 471 M CB -2.179 29.622 32.600 -1.332 0.000 1.388 471 M HN -0.016 nan 8.290 nan 0.000 0.425 472 G N 0.378 108.998 108.800 -0.300 0.000 2.402 472 G HA2 -0.130 3.857 3.960 0.045 0.000 0.216 472 G HA3 -0.130 3.857 3.960 0.045 0.000 0.216 472 G C 1.698 176.535 174.900 -0.105 0.000 1.162 472 G CA 0.384 45.385 45.100 -0.166 0.000 0.777 472 G HN 0.393 nan 8.290 nan 0.000 0.539 473 L N -0.037 121.143 121.223 -0.072 0.000 2.046 473 L HA -0.021 4.346 4.340 0.045 0.000 0.208 473 L C 2.825 179.697 176.870 0.003 0.000 1.077 473 L CA 0.746 55.595 54.840 0.015 0.000 0.747 473 L CB -0.347 41.780 42.059 0.114 0.000 0.896 473 L HN 0.169 nan 8.230 nan 0.000 0.432 474 I N -1.115 119.381 120.570 -0.123 0.000 2.226 474 I HA -0.259 3.938 4.170 0.045 0.000 0.245 474 I C 2.427 178.381 176.117 -0.272 0.000 1.100 474 I CA 0.938 62.028 61.300 -0.350 0.000 1.374 474 I CB -0.211 37.328 38.000 -0.770 0.000 1.057 474 I HN -0.020 nan 8.210 nan 0.000 0.413 475 V N 1.091 120.896 119.914 -0.182 0.000 2.255 475 V HA -0.310 3.837 4.120 0.045 0.000 0.247 475 V C 2.193 178.254 176.094 -0.054 0.000 1.051 475 V CA 2.121 64.372 62.300 -0.082 0.000 1.018 475 V CB -0.808 31.006 31.823 -0.015 0.000 0.641 475 V HN 0.444 nan 8.190 nan 0.000 0.445 476 N N -0.015 118.658 118.700 -0.044 0.000 2.069 476 N HA -0.203 4.564 4.740 0.045 0.000 0.191 476 N C 1.926 177.431 175.510 -0.009 0.000 1.031 476 N CA 1.604 54.642 53.050 -0.019 0.000 0.852 476 N CB -0.394 38.086 38.487 -0.012 0.000 1.018 476 N HN 0.578 nan 8.380 nan 0.000 0.423 477 Q N -0.730 119.067 119.800 -0.004 0.000 2.084 477 Q HA -0.072 4.295 4.340 0.045 0.000 0.202 477 Q C 1.640 177.641 176.000 0.001 0.000 0.978 477 Q CA 1.756 57.571 55.803 0.020 0.000 0.844 477 Q CB -0.158 28.622 28.738 0.071 0.000 0.898 477 Q HN 0.592 nan 8.270 nan 0.000 0.426 478 T N -3.516 111.016 114.554 -0.035 0.000 3.129 478 T HA 0.195 4.572 4.350 0.045 0.000 0.251 478 T C 1.262 175.959 174.700 -0.006 0.000 1.117 478 T CA 0.312 62.404 62.100 -0.013 0.000 1.034 478 T CB 0.169 69.026 68.868 -0.019 0.000 0.968 478 T HN 0.396 nan 8.240 nan 0.000 0.526 479 G N 0.849 109.643 108.800 -0.010 0.000 2.390 479 G HA2 -0.189 3.798 3.960 0.045 0.000 0.299 479 G HA3 -0.189 3.798 3.960 0.045 0.000 0.299 479 G C 0.006 174.902 174.900 -0.007 0.000 1.002 479 G CA 0.547 45.644 45.100 -0.006 0.000 0.979 479 G HN 1.104 nan 8.290 nan 0.000 0.513 480 S N -2.269 113.424 115.700 -0.013 0.000 2.546 480 S HA 0.479 4.976 4.470 0.045 0.000 0.274 480 S C 0.749 175.338 174.600 -0.018 0.000 1.121 480 S CA 0.011 58.201 58.200 -0.016 0.000 0.887 480 S CB 1.235 64.427 63.200 -0.013 0.000 1.094 480 S HN 0.605 nan 8.310 nan 0.000 0.474 481 c N 3.301 121.877 118.600 -0.041 0.000 2.673 481 c HA 0.481 5.078 4.570 0.045 0.000 0.274 481 c C 1.749 175.686 174.090 -0.255 0.000 1.276 481 c CA 0.311 56.599 56.329 -0.068 0.000 1.701 481 c CB -1.640 40.834 42.510 -0.059 0.000 1.836 481 c HN 0.823 nan 8.230 nan 0.000 0.596 482 A N 0.706 123.420 122.820 -0.177 0.000 3.019 482 A HA 0.315 4.662 4.320 0.045 0.000 0.262 482 A C 1.098 178.589 177.584 -0.155 0.000 1.509 482 A CA -0.376 51.533 52.037 -0.213 0.000 1.159 482 A CB -1.087 17.858 19.000 -0.092 0.000 1.042 482 A HN 0.733 nan 8.150 nan 0.000 0.641 483 F N -0.084 119.863 119.950 -0.004 0.000 2.494 483 F HA -0.115 4.440 4.527 0.046 0.000 0.298 483 F C 1.477 177.320 175.800 0.072 0.000 1.106 483 F CA 0.679 58.654 58.000 -0.041 0.000 1.452 483 F CB -0.209 38.696 39.000 -0.159 0.000 1.085 483 F HN 0.426 nan 8.300 nan 0.000 0.569 484 D N 0.667 121.121 120.400 0.091 0.000 2.349 484 D HA -0.111 4.556 4.640 0.045 0.000 0.224 484 D C 1.076 177.476 176.300 0.166 0.000 1.029 484 D CA 0.527 54.667 54.000 0.234 0.000 0.879 484 D CB -0.308 40.545 40.800 0.089 0.000 0.906 484 D HN 0.572 nan 8.370 nan 0.000 0.528 485 E N -1.440 118.831 120.200 0.119 0.000 2.562 485 E HA 0.126 4.503 4.350 0.045 0.000 0.214 485 E C 0.838 177.488 176.600 0.083 0.000 0.979 485 E CA -0.401 56.049 56.400 0.083 0.000 1.002 485 E CB 0.152 29.867 29.700 0.026 0.000 1.048 485 E HN 0.081 nan 8.360 nan 0.000 0.488 486 F N 0.528 120.441 119.950 -0.062 0.000 2.084 486 F HA 0.027 4.577 4.527 0.039 0.000 0.296 486 F C 0.363 175.987 175.800 -0.294 0.000 1.111 486 F CA 1.037 58.893 58.000 -0.239 0.000 1.224 486 F CB 0.241 39.003 39.000 -0.397 0.000 0.991 486 F HN -0.183 nan 8.300 nan 0.000 0.471 487 F N 0.428 120.480 119.950 0.171 0.000 2.375 487 F HA 0.202 4.752 4.527 0.038 0.000 0.333 487 F C 1.767 177.590 175.800 0.038 0.000 1.104 487 F CA -0.099 57.944 58.000 0.071 0.000 1.149 487 F CB 0.860 39.997 39.000 0.228 0.000 1.190 487 F HN -0.066 nan 8.300 nan 0.000 0.533 488 S N 0.929 116.742 115.700 0.189 0.000 2.356 488 S HA -0.079 4.418 4.470 0.045 0.000 0.223 488 S C 0.302 174.986 174.600 0.139 0.000 1.032 488 S CA 0.813 59.078 58.200 0.108 0.000 1.005 488 S CB -0.237 62.997 63.200 0.058 0.000 0.867 488 S HN 0.739 nan 8.310 nan 0.000 0.449 489 Q N -0.498 119.403 119.800 0.168 0.000 2.377 489 Q HA 0.695 5.062 4.340 0.045 0.000 0.279 489 Q C -1.653 174.439 176.000 0.153 0.000 1.049 489 Q CA -0.516 55.372 55.803 0.141 0.000 0.825 489 Q CB 2.597 31.386 28.738 0.084 0.000 1.401 489 Q HN 0.327 nan 8.270 nan 0.000 0.404 490 S N 0.052 115.848 115.700 0.160 0.000 2.651 490 S HA 0.547 5.044 4.470 0.045 0.000 0.279 490 S C -1.565 173.128 174.600 0.155 0.000 1.148 490 S CA -0.623 57.679 58.200 0.170 0.000 0.837 490 S CB 1.819 65.194 63.200 0.291 0.000 1.138 490 S HN 0.706 nan 8.310 nan 0.000 0.478 491 c N 2.342 121.046 118.600 0.173 0.000 2.293 491 c HA 0.834 5.431 4.570 0.045 0.000 0.323 491 c C -0.083 174.165 174.090 0.264 0.000 1.240 491 c CA -0.235 56.205 56.329 0.184 0.000 1.497 491 c CB -1.182 41.420 42.510 0.153 0.000 2.171 491 c HN 0.881 nan 8.230 nan 0.000 0.465 492 A N 8.058 130.996 122.820 0.196 0.000 2.763 492 A HA 0.640 4.987 4.320 0.045 0.000 0.325 492 A C -2.793 174.817 177.584 0.044 0.000 1.209 492 A CA -1.094 51.020 52.037 0.128 0.000 0.764 492 A CB 0.270 19.272 19.000 0.003 0.000 1.120 492 A HN 0.699 nan 8.150 nan 0.000 0.463 493 P HA 0.244 nan 4.420 nan 0.000 0.264 493 P C 1.232 178.555 177.300 0.038 0.000 1.183 493 P CA 2.245 65.423 63.100 0.130 0.000 0.763 493 P CB 0.772 32.661 31.700 0.316 0.000 0.807 494 G N 1.168 109.974 108.800 0.011 0.000 2.213 494 G HA2 -0.113 3.874 3.960 0.045 0.000 0.226 494 G HA3 -0.113 3.874 3.960 0.045 0.000 0.226 494 G C 0.431 175.284 174.900 -0.079 0.000 0.992 494 G CA 0.041 45.120 45.100 -0.034 0.000 0.632 494 G HN 0.837 nan 8.290 nan 0.000 0.511 495 A N -0.015 122.754 122.820 -0.084 0.000 2.240 495 A HA 0.601 4.948 4.320 0.045 0.000 0.292 495 A C 0.288 177.873 177.584 0.002 0.000 1.121 495 A CA 0.527 52.532 52.037 -0.054 0.000 0.851 495 A CB 0.268 19.245 19.000 -0.038 0.000 1.167 495 A HN 0.505 nan 8.150 nan 0.000 0.503 496 D N -0.141 120.274 120.400 0.025 0.000 2.412 496 D HA 0.190 4.857 4.640 0.045 0.000 0.257 496 D C -1.684 174.639 176.300 0.037 0.000 1.217 496 D CA -1.505 52.513 54.000 0.031 0.000 0.897 496 D CB 0.809 41.632 40.800 0.038 0.000 1.132 496 D HN 0.043 nan 8.370 nan 0.000 0.493 497 P HA -0.149 nan 4.420 nan 0.000 0.218 497 P C 0.577 177.901 177.300 0.039 0.000 1.146 497 P CA 1.414 64.535 63.100 0.034 0.000 0.813 497 P CB 0.176 31.891 31.700 0.024 0.000 0.778 498 K N -0.584 119.837 120.400 0.035 0.000 2.418 498 K HA 0.069 4.416 4.320 0.045 0.000 0.195 498 K C 1.089 177.716 176.600 0.044 0.000 1.035 498 K CA 0.258 56.566 56.287 0.036 0.000 1.003 498 K CB -0.129 32.389 32.500 0.029 0.000 0.793 498 K HN 0.247 nan 8.250 nan 0.000 0.494 499 S N 0.998 116.730 115.700 0.054 0.000 2.652 499 S HA 0.120 4.617 4.470 0.045 0.000 0.270 499 S C 1.225 175.875 174.600 0.083 0.000 1.243 499 S CA -0.906 57.335 58.200 0.068 0.000 0.999 499 S CB 1.459 64.707 63.200 0.079 0.000 0.973 499 S HN 0.281 nan 8.310 nan 0.000 0.544 500 R N 0.650 121.206 120.500 0.095 0.000 2.200 500 R HA -0.043 4.324 4.340 0.045 0.000 0.234 500 R C 1.566 177.953 176.300 0.144 0.000 1.127 500 R CA 1.314 57.480 56.100 0.111 0.000 0.989 500 R CB -1.104 29.265 30.300 0.116 0.000 0.869 500 R HN 0.695 nan 8.270 nan 0.000 0.459 501 L N 0.290 121.611 121.223 0.162 0.000 2.456 501 L HA -0.087 4.281 4.340 0.045 0.000 0.224 501 L C 1.460 178.414 176.870 0.140 0.000 1.148 501 L CA 0.535 55.486 54.840 0.185 0.000 0.825 501 L CB -0.010 42.171 42.059 0.205 0.000 0.937 501 L HN 0.330 nan 8.230 nan 0.000 0.450 502 c N -1.494 117.173 118.600 0.112 0.000 3.336 502 c HA 0.330 4.927 4.570 0.045 0.000 0.291 502 c C 2.632 176.780 174.090 0.096 0.000 1.363 502 c CA -0.157 56.232 56.329 0.099 0.000 1.737 502 c CB -0.313 42.242 42.510 0.074 0.000 2.274 502 c HN 0.531 nan 8.230 nan 0.000 0.663 503 A N 0.754 123.630 122.820 0.095 0.000 1.978 503 A HA -0.111 4.236 4.320 0.045 0.000 0.220 503 A C 1.727 179.360 177.584 0.081 0.000 1.170 503 A CA 1.682 53.766 52.037 0.080 0.000 0.636 503 A CB -0.288 18.757 19.000 0.075 0.000 0.810 503 A HN 0.439 nan 8.150 nan 0.000 0.448 504 L N -0.616 120.660 121.223 0.089 0.000 2.509 504 L HA 0.118 4.485 4.340 0.045 0.000 0.222 504 L C 0.851 177.817 176.870 0.160 0.000 1.123 504 L CA -0.115 54.772 54.840 0.079 0.000 0.856 504 L CB -0.987 41.084 42.059 0.020 0.000 0.985 504 L HN 0.342 nan 8.230 nan 0.000 0.456 505 c N -0.543 118.164 118.600 0.179 0.000 2.689 505 c HA 0.387 4.984 4.570 0.045 0.000 0.409 505 c C 1.806 176.001 174.090 0.175 0.000 1.293 505 c CA 0.109 56.583 56.329 0.242 0.000 2.136 505 c CB 0.597 43.205 42.510 0.163 0.000 2.719 505 c HN 0.554 nan 8.230 nan 0.000 0.644 506 A N 1.600 124.481 122.820 0.102 0.000 2.259 506 A HA 0.572 4.919 4.320 0.045 0.000 0.213 506 A C 1.156 178.709 177.584 -0.052 0.000 1.209 506 A CA 1.009 53.041 52.037 -0.010 0.000 0.910 506 A CB -0.718 18.184 19.000 -0.164 0.000 0.946 506 A HN 2.057 nan 8.150 nan 0.000 0.497 507 G N 0.823 109.594 108.800 -0.049 0.000 2.598 507 G HA2 -0.127 3.860 3.960 0.045 0.000 0.244 507 G HA3 -0.127 3.860 3.960 0.045 0.000 0.244 507 G C -0.226 174.628 174.900 -0.077 0.000 1.302 507 G CA 0.245 45.318 45.100 -0.046 0.000 0.903 507 G HN 1.013 nan 8.290 nan 0.000 0.575 508 D N -0.588 119.779 120.400 -0.056 0.000 2.539 508 D HA 0.340 5.007 4.640 0.045 0.000 0.280 508 D C 1.639 177.908 176.300 -0.050 0.000 1.208 508 D CA 0.479 54.446 54.000 -0.055 0.000 1.088 508 D CB -0.182 40.595 40.800 -0.039 0.000 1.149 508 D HN 0.649 nan 8.370 nan 0.000 0.596 509 D N -1.108 119.270 120.400 -0.036 0.000 2.221 509 D HA -0.250 4.417 4.640 0.045 0.000 0.204 509 D C 0.924 177.213 176.300 -0.020 0.000 0.982 509 D CA 1.118 55.102 54.000 -0.026 0.000 0.857 509 D CB -0.093 40.699 40.800 -0.013 0.000 0.934 509 D HN 0.505 nan 8.370 nan 0.000 0.475 510 Q N -0.564 119.225 119.800 -0.019 0.000 2.247 510 Q HA 0.273 4.640 4.340 0.045 0.000 0.204 510 Q C 1.011 177.003 176.000 -0.014 0.000 0.872 510 Q CA 0.323 56.118 55.803 -0.013 0.000 0.951 510 Q CB 1.139 29.871 28.738 -0.010 0.000 1.099 510 Q HN 0.487 nan 8.270 nan 0.000 0.501 511 G N 1.298 110.085 108.800 -0.020 0.000 2.148 511 G HA2 -0.271 3.716 3.960 0.045 0.000 0.254 511 G HA3 -0.271 3.716 3.960 0.045 0.000 0.254 511 G C 0.114 175.006 174.900 -0.013 0.000 0.981 511 G CA 0.079 45.169 45.100 -0.017 0.000 0.670 511 G HN 0.248 nan 8.290 nan 0.000 0.528 512 L N -0.534 120.679 121.223 -0.017 0.000 2.439 512 L HA 0.559 4.926 4.340 0.045 0.000 0.259 512 L C 1.041 177.899 176.870 -0.020 0.000 1.129 512 L CA -0.180 54.651 54.840 -0.015 0.000 0.803 512 L CB 0.606 42.656 42.059 -0.016 0.000 1.161 512 L HN 0.080 nan 8.230 nan 0.000 0.462 513 D N 0.232 120.622 120.400 -0.018 0.000 2.981 513 D HA -0.170 4.497 4.640 0.045 0.000 0.223 513 D C 0.204 176.494 176.300 -0.016 0.000 1.151 513 D CA 0.895 54.882 54.000 -0.023 0.000 0.827 513 D CB -0.614 40.164 40.800 -0.036 0.000 1.101 513 D HN 0.485 nan 8.370 nan 0.000 0.426 514 K N -0.096 120.302 120.400 -0.004 0.000 2.453 514 K HA 0.158 4.505 4.320 0.045 0.000 0.280 514 K C 0.888 177.501 176.600 0.022 0.000 1.045 514 K CA 0.748 57.042 56.287 0.012 0.000 1.059 514 K CB 0.154 32.666 32.500 0.021 0.000 0.901 514 K HN 0.447 nan 8.250 nan 0.000 0.475 515 c N 2.601 121.224 118.600 0.039 0.000 4.617 515 c HA -0.175 4.422 4.570 0.045 0.000 0.260 515 c C 0.415 174.525 174.090 0.034 0.000 1.288 515 c CA 0.255 56.618 56.329 0.057 0.000 1.668 515 c CB -2.575 39.968 42.510 0.054 0.000 1.518 515 c HN 0.712 nan 8.230 nan 0.000 0.708 516 V N -0.430 119.484 119.914 -0.000 0.000 2.740 516 V HA 0.469 4.616 4.120 0.045 0.000 0.303 516 V C -1.240 174.816 176.094 -0.064 0.000 1.054 516 V CA -0.485 61.791 62.300 -0.040 0.000 1.106 516 V CB 0.606 32.384 31.823 -0.075 0.000 0.957 516 V HN 0.389 nan 8.190 nan 0.000 0.486 517 P HA 0.267 nan 4.420 nan 0.000 0.220 517 P C -0.996 175.951 177.300 -0.589 0.000 1.806 517 P CA 0.149 63.190 63.100 -0.098 0.000 0.976 517 P CB -0.614 31.140 31.700 0.091 0.000 1.952 518 N N -1.616 116.538 118.700 -0.910 0.000 2.825 518 N HA 0.107 4.874 4.740 0.045 0.000 0.253 518 N C 0.496 175.523 175.510 -0.806 0.000 1.426 518 N CA -0.784 51.672 53.050 -0.990 0.000 0.851 518 N CB 0.066 38.310 38.487 -0.405 0.000 1.470 518 N HN -0.194 nan 8.380 nan 0.000 0.517 519 S N -0.809 114.647 115.700 -0.407 0.000 2.595 519 S HA -0.059 4.438 4.470 0.045 0.000 0.235 519 S C 0.942 175.524 174.600 -0.030 0.000 0.974 519 S CA 0.351 58.528 58.200 -0.039 0.000 0.942 519 S CB -0.494 62.766 63.200 0.101 0.000 0.766 519 S HN 0.571 nan 8.310 nan 0.000 0.536 520 K N 0.943 121.290 120.400 -0.088 0.000 2.152 520 K HA -0.072 4.275 4.320 0.045 0.000 0.206 520 K C 0.875 177.444 176.600 -0.052 0.000 1.048 520 K CA 1.247 57.499 56.287 -0.059 0.000 0.933 520 K CB -0.197 32.262 32.500 -0.068 0.000 0.721 520 K HN 0.541 nan 8.250 nan 0.000 0.447 521 E N 2.140 122.310 120.200 -0.050 0.000 2.299 521 E HA -0.052 4.325 4.350 0.045 0.000 0.272 521 E C 0.686 177.274 176.600 -0.019 0.000 1.043 521 E CA 0.198 56.588 56.400 -0.018 0.000 0.895 521 E CB 1.144 30.870 29.700 0.043 0.000 1.011 521 E HN 0.006 nan 8.360 nan 0.000 0.432 522 K N 3.613 123.914 120.400 -0.166 0.000 2.074 522 K HA -0.214 4.133 4.320 0.045 0.000 0.209 522 K C 0.185 176.593 176.600 -0.320 0.000 1.048 522 K CA 1.488 57.569 56.287 -0.344 0.000 0.926 522 K CB -0.103 32.002 32.500 -0.658 0.000 0.713 522 K HN 0.633 nan 8.250 nan 0.000 0.444 523 Y N -0.674 119.636 120.300 0.016 0.000 2.625 523 Y HA 0.136 4.715 4.550 0.048 0.000 0.285 523 Y C -0.315 175.631 175.900 0.076 0.000 1.168 523 Y CA -1.071 57.029 58.100 -0.000 0.000 1.250 523 Y CB -0.665 37.783 38.460 -0.021 0.000 1.130 523 Y HN 0.044 nan 8.280 nan 0.000 0.526 524 Y N 1.232 121.591 120.300 0.099 0.000 2.346 524 Y HA 0.497 5.076 4.550 0.049 0.000 0.330 524 Y C 0.905 176.861 175.900 0.095 0.000 1.178 524 Y CA 0.609 58.762 58.100 0.089 0.000 1.331 524 Y CB 0.306 38.799 38.460 0.055 0.000 1.253 524 Y HN 0.416 nan 8.280 nan 0.000 0.529 525 G N 3.819 112.111 108.800 -0.847 0.000 2.760 525 G HA2 -0.325 3.662 3.960 0.045 0.000 0.246 525 G HA3 -0.325 3.662 3.960 0.045 0.000 0.246 525 G C -0.185 174.579 174.900 -0.228 0.000 1.359 525 G CA -0.064 44.593 45.100 -0.739 0.000 0.861 525 G HN 0.728 nan 8.290 nan 0.000 0.541 526 Y N 0.290 120.551 120.300 -0.064 0.000 2.081 526 Y HA -0.157 4.420 4.550 0.044 0.000 0.280 526 Y C 3.475 179.429 175.900 0.090 0.000 1.163 526 Y CA 2.793 60.901 58.100 0.014 0.000 1.135 526 Y CB -1.115 37.336 38.460 -0.015 0.000 0.970 526 Y HN 0.618 nan 8.280 nan 0.000 0.498 527 T N -0.671 114.059 114.554 0.293 0.000 2.777 527 T HA -0.110 4.267 4.350 0.045 0.000 0.266 527 T C 2.265 177.106 174.700 0.236 0.000 1.040 527 T CA 1.322 63.624 62.100 0.338 0.000 1.141 527 T CB -0.991 68.090 68.868 0.355 0.000 0.868 527 T HN 0.571 nan 8.240 nan 0.000 0.444 528 G N 1.327 110.216 108.800 0.148 0.000 2.459 528 G HA2 -0.103 3.884 3.960 0.045 0.000 0.217 528 G HA3 -0.103 3.884 3.960 0.045 0.000 0.217 528 G C 1.855 176.826 174.900 0.118 0.000 1.183 528 G CA 0.961 46.126 45.100 0.109 0.000 0.776 528 G HN 0.572 nan 8.290 nan 0.000 0.552 529 A N 0.120 123.002 122.820 0.103 0.000 1.933 529 A HA 0.046 4.393 4.320 0.045 0.000 0.218 529 A C 2.192 179.801 177.584 0.041 0.000 1.175 529 A CA 1.645 53.718 52.037 0.059 0.000 0.628 529 A CB -0.525 18.526 19.000 0.085 0.000 0.814 529 A HN 0.412 nan 8.150 nan 0.000 0.444 530 F N 0.374 120.315 119.950 -0.015 0.000 2.259 530 F HA -0.046 4.503 4.527 0.037 0.000 0.298 530 F C 2.265 178.028 175.800 -0.061 0.000 1.088 530 F CA 1.527 59.516 58.000 -0.019 0.000 1.358 530 F CB -0.227 38.805 39.000 0.053 0.000 1.040 530 F HN 0.205 nan 8.300 nan 0.000 0.505 531 R N -0.465 119.846 120.500 -0.315 0.000 2.096 531 R HA -0.218 4.149 4.340 0.045 0.000 0.235 531 R C 2.599 178.641 176.300 -0.430 0.000 1.127 531 R CA 1.631 57.275 56.100 -0.761 0.000 0.968 531 R CB -1.171 28.434 30.300 -1.157 0.000 0.861 531 R HN 0.530 nan 8.270 nan 0.000 0.440 532 c N 0.544 118.889 118.600 -0.424 0.000 2.425 532 c HA -0.087 4.510 4.570 0.045 0.000 0.277 532 c C 2.503 176.323 174.090 -0.451 0.000 1.280 532 c CA 0.815 56.689 56.329 -0.758 0.000 1.744 532 c CB -1.047 41.002 42.510 -0.769 0.000 1.989 532 c HN 0.639 nan 8.230 nan 0.000 0.491 533 L N 2.192 123.210 121.223 -0.341 0.000 2.023 533 L HA 0.219 4.586 4.340 0.045 0.000 0.205 533 L C 2.734 179.488 176.870 -0.193 0.000 1.073 533 L CA 2.541 57.234 54.840 -0.244 0.000 0.745 533 L CB -1.226 40.713 42.059 -0.200 0.000 0.900 533 L HN 0.304 nan 8.230 nan 0.000 0.435 534 A N -0.747 121.906 122.820 -0.280 0.000 1.958 534 A HA -0.272 4.075 4.320 0.045 0.000 0.221 534 A C 2.115 179.685 177.584 -0.024 0.000 1.178 534 A CA 2.208 54.193 52.037 -0.088 0.000 0.642 534 A CB -0.715 18.264 19.000 -0.035 0.000 0.816 534 A HN 0.679 nan 8.150 nan 0.000 0.453 535 E N -0.822 119.331 120.200 -0.080 0.000 2.479 535 E HA 0.040 4.417 4.350 0.045 0.000 0.193 535 E C -0.565 175.994 176.600 -0.068 0.000 1.049 535 E CA 0.190 56.568 56.400 -0.037 0.000 0.870 535 E CB 0.150 29.836 29.700 -0.023 0.000 0.944 535 E HN 0.483 nan 8.360 nan 0.000 0.492 536 D N -0.444 119.895 120.400 -0.102 0.000 2.945 536 D HA -0.168 4.499 4.640 0.045 0.000 0.225 536 D C 0.981 177.215 176.300 -0.109 0.000 1.158 536 D CA 0.405 54.347 54.000 -0.097 0.000 0.805 536 D CB -1.427 39.334 40.800 -0.065 0.000 1.098 536 D HN 0.142 nan 8.370 nan 0.000 0.426 537 V N -0.530 119.281 119.914 -0.171 0.000 2.379 537 V HA 0.020 4.167 4.120 0.045 0.000 0.245 537 V C 1.791 177.783 176.094 -0.169 0.000 1.044 537 V CA 2.031 64.220 62.300 -0.185 0.000 1.036 537 V CB 0.087 31.704 31.823 -0.344 0.000 0.664 537 V HN 0.392 nan 8.190 nan 0.000 0.453 538 G N -1.372 107.304 108.800 -0.205 0.000 2.511 538 G HA2 0.382 4.369 3.960 0.045 0.000 0.318 538 G HA3 0.382 4.369 3.960 0.045 0.000 0.318 538 G C -0.250 174.565 174.900 -0.143 0.000 1.210 538 G CA -0.211 44.785 45.100 -0.173 0.000 0.969 538 G HN 0.122 nan 8.290 nan 0.000 0.484 539 D N -1.200 119.127 120.400 -0.121 0.000 2.289 539 D HA 0.023 4.690 4.640 0.045 0.000 0.207 539 D C 0.485 176.714 176.300 -0.118 0.000 0.966 539 D CA 0.879 54.825 54.000 -0.090 0.000 0.868 539 D CB 1.174 41.949 40.800 -0.042 0.000 0.943 539 D HN 0.119 nan 8.370 nan 0.000 0.514 540 V N -0.082 119.701 119.914 -0.218 0.000 2.851 540 V HA 0.640 4.787 4.120 0.045 0.000 0.307 540 V C -1.782 174.008 176.094 -0.506 0.000 1.129 540 V CA -0.786 61.309 62.300 -0.341 0.000 0.932 540 V CB 2.021 33.605 31.823 -0.399 0.000 1.024 540 V HN 0.038 nan 8.190 nan 0.000 0.426 541 A N 5.739 128.280 122.820 -0.466 0.000 2.331 541 A HA 0.891 5.238 4.320 0.045 0.000 0.320 541 A C -1.312 175.991 177.584 -0.468 0.000 1.138 541 A CA -0.382 51.426 52.037 -0.382 0.000 0.790 541 A CB 0.966 19.916 19.000 -0.083 0.000 1.206 541 A HN 0.756 nan 8.150 nan 0.000 0.470 542 F N 2.837 122.757 119.950 -0.050 0.000 2.313 542 F HA 0.495 5.047 4.527 0.042 0.000 0.369 542 F C 0.661 176.535 175.800 0.124 0.000 1.109 542 F CA -0.251 57.775 58.000 0.044 0.000 1.132 542 F CB 1.315 40.323 39.000 0.014 0.000 1.291 542 F HN 0.541 nan 8.300 nan 0.000 0.496 543 V N 0.030 120.114 119.914 0.285 0.000 3.149 543 V HA 0.687 4.834 4.120 0.045 0.000 0.310 543 V C -0.868 175.383 176.094 0.262 0.000 1.353 543 V CA -1.369 61.116 62.300 0.308 0.000 1.040 543 V CB 1.889 33.846 31.823 0.222 0.000 1.136 543 V HN 0.494 nan 8.190 nan 0.000 0.477 544 K N -0.372 120.105 120.400 0.127 0.000 2.221 544 K HA 0.508 4.855 4.320 0.045 0.000 0.243 544 K C 0.638 177.216 176.600 -0.036 0.000 0.968 544 K CA -0.052 56.260 56.287 0.042 0.000 0.846 544 K CB 1.666 34.072 32.500 -0.156 0.000 1.141 544 K HN 0.654 nan 8.250 nan 0.000 0.434 545 N N 1.255 119.963 118.700 0.014 0.000 2.060 545 N HA -0.266 4.501 4.740 0.045 0.000 0.195 545 N C 0.529 176.063 175.510 0.039 0.000 1.028 545 N CA 2.574 55.653 53.050 0.048 0.000 0.861 545 N CB -0.263 38.253 38.487 0.049 0.000 1.029 545 N HN 0.742 nan 8.380 nan 0.000 0.428 546 D N -1.412 118.930 120.400 -0.097 0.000 2.178 546 D HA -0.107 4.560 4.640 0.045 0.000 0.201 546 D C 1.701 177.926 176.300 -0.124 0.000 0.980 546 D CA 1.584 55.512 54.000 -0.119 0.000 0.842 546 D CB -0.456 40.203 40.800 -0.234 0.000 0.948 546 D HN 0.321 nan 8.370 nan 0.000 0.472 547 T N 0.186 114.595 114.554 -0.242 0.000 2.684 547 T HA -0.162 4.215 4.350 0.045 0.000 0.267 547 T C 2.196 176.589 174.700 -0.512 0.000 1.036 547 T CA 0.978 62.895 62.100 -0.305 0.000 1.148 547 T CB -0.488 68.224 68.868 -0.261 0.000 0.863 547 T HN 0.017 nan 8.240 nan 0.000 0.436 548 V N -0.152 119.409 119.914 -0.588 0.000 2.287 548 V HA -0.194 3.953 4.120 0.045 0.000 0.248 548 V C 2.176 177.952 176.094 -0.529 0.000 1.053 548 V CA 1.598 63.381 62.300 -0.862 0.000 1.027 548 V CB -0.856 30.613 31.823 -0.591 0.000 0.646 548 V HN 0.579 nan 8.190 nan 0.000 0.447 549 W N 0.426 121.541 121.300 -0.309 0.000 2.363 549 W HA -0.098 4.581 4.660 0.031 0.000 0.296 549 W C 2.508 178.922 176.519 -0.175 0.000 1.212 549 W CA 1.327 58.558 57.345 -0.190 0.000 1.260 549 W CB -0.397 28.975 29.460 -0.147 0.000 1.131 549 W HN 0.261 nan 8.180 nan 0.000 0.530 550 E N -0.537 119.672 120.200 0.013 0.000 2.358 550 E HA -0.081 4.296 4.350 0.045 0.000 0.195 550 E C 0.841 177.401 176.600 -0.067 0.000 1.010 550 E CA 0.582 56.966 56.400 -0.027 0.000 0.856 550 E CB -0.200 29.470 29.700 -0.051 0.000 0.795 550 E HN 0.287 nan 8.360 nan 0.000 0.504 551 N N 0.866 119.489 118.700 -0.128 0.000 2.338 551 N HA 0.039 4.807 4.740 0.045 0.000 0.251 551 N C -0.537 174.949 175.510 -0.039 0.000 1.199 551 N CA 0.262 53.260 53.050 -0.087 0.000 0.879 551 N CB 1.313 39.833 38.487 0.056 0.000 1.159 551 N HN 0.069 nan 8.380 nan 0.000 0.514 552 T N -2.983 111.532 114.554 -0.065 0.000 2.883 552 T HA 0.363 4.740 4.350 0.045 0.000 0.296 552 T C 0.080 174.759 174.700 -0.035 0.000 1.117 552 T CA -0.571 61.517 62.100 -0.021 0.000 1.006 552 T CB 1.707 70.549 68.868 -0.044 0.000 1.191 552 T HN -0.067 nan 8.240 nan 0.000 0.508 553 N N 0.090 118.780 118.700 -0.016 0.000 2.735 553 N HA -0.147 4.620 4.740 0.045 0.000 0.248 553 N C 1.085 176.586 175.510 -0.015 0.000 1.083 553 N CA 2.104 55.144 53.050 -0.016 0.000 0.703 553 N CB -1.546 36.928 38.487 -0.022 0.000 1.005 553 N HN 1.797 nan 8.380 nan 0.000 0.550 554 G N -1.362 107.422 108.800 -0.027 0.000 2.179 554 G HA2 -0.359 3.628 3.960 0.045 0.000 0.260 554 G HA3 -0.359 3.628 3.960 0.045 0.000 0.260 554 G C 0.750 175.629 174.900 -0.036 0.000 0.977 554 G CA 0.498 45.578 45.100 -0.033 0.000 0.641 554 G HN 0.451 nan 8.290 nan 0.000 0.533 555 E N 0.222 120.401 120.200 -0.035 0.000 2.274 555 E HA -0.021 4.356 4.350 0.045 0.000 0.194 555 E C 2.374 178.942 176.600 -0.053 0.000 0.996 555 E CA 1.260 57.642 56.400 -0.029 0.000 0.840 555 E CB 0.014 29.708 29.700 -0.010 0.000 0.772 555 E HN 0.570 nan 8.360 nan 0.000 0.491 556 S N -0.420 115.225 115.700 -0.092 0.000 2.452 556 S HA -0.079 4.418 4.470 0.045 0.000 0.225 556 S C 1.461 175.987 174.600 -0.124 0.000 1.057 556 S CA 2.019 60.142 58.200 -0.128 0.000 0.949 556 S CB -0.025 63.034 63.200 -0.235 0.000 0.836 556 S HN 0.341 nan 8.310 nan 0.000 0.518 557 T N -0.835 113.641 114.554 -0.130 0.000 8.985 557 T HA -0.255 4.122 4.350 0.045 0.000 0.339 557 T C 0.349 174.974 174.700 -0.125 0.000 1.929 557 T CA 1.371 63.409 62.100 -0.102 0.000 2.929 557 T CB -2.767 66.067 68.868 -0.057 0.000 2.454 557 T HN 1.361 nan 8.240 nan 0.000 1.140 558 A N 2.506 125.207 122.820 -0.198 0.000 2.498 558 A HA 0.428 4.775 4.320 0.045 0.000 0.239 558 A C 1.553 178.984 177.584 -0.255 0.000 1.068 558 A CA 0.429 52.338 52.037 -0.212 0.000 0.766 558 A CB 0.170 18.994 19.000 -0.293 0.000 1.003 558 A HN 0.653 nan 8.150 nan 0.000 0.497 559 D N 2.408 122.768 120.400 -0.066 0.000 2.172 559 D HA -0.249 4.418 4.640 0.045 0.000 0.196 559 D C 1.459 177.782 176.300 0.037 0.000 0.999 559 D CA 1.977 55.983 54.000 0.012 0.000 0.856 559 D CB -0.404 40.453 40.800 0.097 0.000 0.934 559 D HN 0.946 nan 8.370 nan 0.000 0.453 560 W N 1.233 122.566 121.300 0.054 0.000 2.658 560 W HA 0.467 5.151 4.660 0.040 0.000 0.263 560 W C 1.538 178.098 176.519 0.068 0.000 1.274 560 W CA 0.506 57.885 57.345 0.058 0.000 1.343 560 W CB -0.350 29.150 29.460 0.067 0.000 1.106 560 W HN 0.017 nan 8.180 nan 0.000 0.615 561 A N 0.989 123.379 122.820 -0.717 0.000 2.252 561 A HA 0.085 4.432 4.320 0.045 0.000 0.213 561 A C 2.040 179.463 177.584 -0.268 0.000 1.188 561 A CA 0.063 51.700 52.037 -0.667 0.000 0.863 561 A CB -0.270 18.001 19.000 -1.215 0.000 0.893 561 A HN 0.104 nan 8.150 nan 0.000 0.495 562 K N 0.548 120.828 120.400 -0.200 0.000 2.052 562 K HA -0.184 4.163 4.320 0.045 0.000 0.215 562 K C 0.555 177.127 176.600 -0.048 0.000 1.053 562 K CA 1.692 57.920 56.287 -0.100 0.000 0.934 562 K CB -0.144 32.320 32.500 -0.060 0.000 0.717 562 K HN 0.366 nan 8.250 nan 0.000 0.450 563 N N 0.571 119.261 118.700 -0.018 0.000 2.235 563 N HA 0.099 4.866 4.740 0.045 0.000 0.209 563 N C -0.309 175.223 175.510 0.036 0.000 1.122 563 N CA 0.126 53.181 53.050 0.008 0.000 0.845 563 N CB 0.346 38.841 38.487 0.014 0.000 1.004 563 N HN 0.099 nan 8.380 nan 0.000 0.499 564 L N 0.961 122.222 121.223 0.063 0.000 2.367 564 L HA 0.239 4.606 4.340 0.045 0.000 0.275 564 L C 0.744 177.694 176.870 0.133 0.000 1.129 564 L CA -0.056 54.880 54.840 0.160 0.000 0.839 564 L CB 0.585 42.822 42.059 0.297 0.000 1.133 564 L HN -0.262 nan 8.230 nan 0.000 0.453 565 K N 3.266 123.753 120.400 0.146 0.000 2.323 565 K HA 0.301 4.648 4.320 0.045 0.000 0.259 565 K C 0.663 177.357 176.600 0.156 0.000 0.947 565 K CA -0.541 55.795 56.287 0.081 0.000 0.819 565 K CB 1.710 34.221 32.500 0.018 0.000 1.109 565 K HN 0.457 nan 8.250 nan 0.000 0.429 566 R N 1.289 121.823 120.500 0.057 0.000 2.139 566 R HA -0.131 4.236 4.340 0.045 0.000 0.243 566 R C 1.179 177.521 176.300 0.071 0.000 1.145 566 R CA 1.376 57.486 56.100 0.017 0.000 0.976 566 R CB 0.209 30.333 30.300 -0.294 0.000 0.866 566 R HN 0.583 nan 8.270 nan 0.000 0.449 567 E N 0.499 120.702 120.200 0.006 0.000 2.338 567 E HA -0.136 4.241 4.350 0.045 0.000 0.197 567 E C 0.578 177.155 176.600 -0.038 0.000 1.007 567 E CA 0.841 57.233 56.400 -0.012 0.000 0.849 567 E CB 0.009 29.693 29.700 -0.026 0.000 0.774 567 E HN 0.281 nan 8.360 nan 0.000 0.506 568 D N -0.742 119.606 120.400 -0.087 0.000 2.349 568 D HA 0.008 4.675 4.640 0.045 0.000 0.224 568 D C -0.230 175.745 176.300 -0.542 0.000 1.029 568 D CA 0.342 54.151 54.000 -0.319 0.000 0.879 568 D CB -0.065 40.477 40.800 -0.430 0.000 0.906 568 D HN 0.044 nan 8.370 nan 0.000 0.528 569 F N 0.091 120.036 119.950 -0.008 0.000 2.561 569 F HA 0.505 5.048 4.527 0.028 0.000 0.321 569 F C 0.690 176.491 175.800 0.001 0.000 1.065 569 F CA -1.022 56.986 58.000 0.013 0.000 0.934 569 F CB 1.614 40.651 39.000 0.062 0.000 1.215 569 F HN -0.521 nan 8.300 nan 0.000 0.471 570 R N 1.842 122.473 120.500 0.219 0.000 2.686 570 R HA 0.571 4.938 4.340 0.045 0.000 0.283 570 R C -1.331 175.053 176.300 0.140 0.000 0.978 570 R CA -0.927 55.255 56.100 0.135 0.000 0.897 570 R CB 2.225 32.577 30.300 0.086 0.000 1.192 570 R HN 0.627 nan 8.270 nan 0.000 0.457 571 L N 3.277 124.567 121.223 0.113 0.000 2.350 571 L HA 0.469 4.837 4.340 0.045 0.000 0.275 571 L C 0.201 177.137 176.870 0.110 0.000 1.099 571 L CA -0.665 54.241 54.840 0.109 0.000 0.808 571 L CB 0.562 42.681 42.059 0.099 0.000 1.149 571 L HN 0.263 nan 8.230 nan 0.000 0.442 572 L N 2.516 123.823 121.223 0.140 0.000 2.264 572 L HA 0.372 4.739 4.340 0.045 0.000 0.289 572 L C -0.361 176.574 176.870 0.109 0.000 1.044 572 L CA -0.505 54.442 54.840 0.178 0.000 0.807 572 L CB 1.200 43.450 42.059 0.317 0.000 1.192 572 L HN 0.687 nan 8.230 nan 0.000 0.425 573 c N 2.931 121.563 118.600 0.052 0.000 2.351 573 c HA 0.295 4.892 4.570 0.045 0.000 0.359 573 c C 1.953 175.959 174.090 -0.140 0.000 1.193 573 c CA -0.797 55.492 56.329 -0.066 0.000 2.270 573 c CB 1.185 43.661 42.510 -0.056 0.000 2.369 573 c HN 0.828 nan 8.230 nan 0.000 0.553 574 L N 1.406 122.444 121.223 -0.310 0.000 2.275 574 L HA -0.087 4.280 4.340 0.045 0.000 0.215 574 L C 1.860 178.614 176.870 -0.193 0.000 1.119 574 L CA 1.289 55.841 54.840 -0.481 0.000 0.790 574 L CB -0.407 41.359 42.059 -0.488 0.000 0.919 574 L HN 0.822 nan 8.230 nan 0.000 0.443 575 D N -0.375 119.966 120.400 -0.098 0.000 2.332 575 D HA 0.011 4.678 4.640 0.045 0.000 0.244 575 D C 1.400 177.725 176.300 0.042 0.000 1.136 575 D CA 0.694 54.681 54.000 -0.021 0.000 0.884 575 D CB -0.119 40.663 40.800 -0.030 0.000 0.906 575 D HN 0.246 nan 8.370 nan 0.000 0.520 576 G N -0.958 107.901 108.800 0.098 0.000 2.179 576 G HA2 -0.281 3.706 3.960 0.045 0.000 0.260 576 G HA3 -0.281 3.706 3.960 0.045 0.000 0.260 576 G C 0.502 175.464 174.900 0.104 0.000 0.977 576 G CA 0.512 45.697 45.100 0.143 0.000 0.641 576 G HN 0.530 nan 8.290 nan 0.000 0.533 577 T N 0.195 114.791 114.554 0.071 0.000 2.874 577 T HA 0.657 5.034 4.350 0.045 0.000 0.281 577 T C 0.503 175.244 174.700 0.068 0.000 0.994 577 T CA -0.176 61.957 62.100 0.055 0.000 1.015 577 T CB 0.710 69.594 68.868 0.027 0.000 1.028 577 T HN 0.386 nan 8.240 nan 0.000 0.523 578 R N 1.430 121.965 120.500 0.058 0.000 2.534 578 R HA 0.570 4.937 4.340 0.045 0.000 0.301 578 R C -0.697 175.633 176.300 0.050 0.000 0.961 578 R CA -0.730 55.408 56.100 0.063 0.000 0.871 578 R CB 1.774 32.111 30.300 0.062 0.000 1.170 578 R HN 0.438 nan 8.270 nan 0.000 0.446 579 K N 2.385 122.818 120.400 0.055 0.000 2.395 579 K HA 0.483 4.830 4.320 0.045 0.000 0.247 579 K C -2.609 174.028 176.600 0.061 0.000 0.973 579 K CA -2.254 54.063 56.287 0.051 0.000 0.828 579 K CB 2.108 34.636 32.500 0.046 0.000 1.272 579 K HN 0.238 nan 8.250 nan 0.000 0.439 580 P HA -0.099 nan 4.420 nan 0.000 0.269 580 P C 0.713 178.059 177.300 0.076 0.000 1.217 580 P CA -0.290 62.844 63.100 0.056 0.000 0.783 580 P CB 0.458 32.187 31.700 0.048 0.000 0.898 581 V N -0.860 119.086 119.914 0.052 0.000 3.305 581 V HA -0.116 4.031 4.120 0.045 0.000 0.269 581 V C 1.423 177.668 176.094 0.252 0.000 1.157 581 V CA 2.009 64.352 62.300 0.073 0.000 1.157 581 V CB -2.007 29.742 31.823 -0.123 0.000 0.772 581 V HN 0.617 nan 8.190 nan 0.000 0.498 582 T N -2.256 112.438 114.554 0.235 0.000 3.085 582 T HA 0.047 4.424 4.350 0.045 0.000 0.263 582 T C 1.165 175.998 174.700 0.221 0.000 1.127 582 T CA 1.169 63.483 62.100 0.357 0.000 1.103 582 T CB -0.220 68.794 68.868 0.244 0.000 0.921 582 T HN 0.501 nan 8.240 nan 0.000 0.510 583 E N 0.315 120.613 120.200 0.163 0.000 2.496 583 E HA 0.613 4.990 4.350 0.045 0.000 0.202 583 E C 1.607 178.276 176.600 0.115 0.000 1.021 583 E CA -0.039 56.427 56.400 0.110 0.000 1.015 583 E CB -0.184 29.562 29.700 0.076 0.000 1.102 583 E HN 0.507 nan 8.360 nan 0.000 0.452 584 A N 0.118 123.030 122.820 0.152 0.000 2.019 584 A HA -0.228 4.119 4.320 0.045 0.000 0.219 584 A C 2.023 179.749 177.584 0.235 0.000 1.164 584 A CA 1.230 53.370 52.037 0.171 0.000 0.644 584 A CB -0.146 18.955 19.000 0.168 0.000 0.805 584 A HN 0.207 nan 8.150 nan 0.000 0.449 585 Q N 0.585 120.479 119.800 0.157 0.000 2.226 585 Q HA -0.095 4.272 4.340 0.045 0.000 0.204 585 Q C 1.863 177.987 176.000 0.206 0.000 0.975 585 Q CA 1.878 57.785 55.803 0.174 0.000 0.866 585 Q CB -0.280 28.497 28.738 0.064 0.000 0.915 585 Q HN 0.736 nan 8.270 nan 0.000 0.440 586 S N -3.133 112.619 115.700 0.086 0.000 2.559 586 S HA 0.192 4.689 4.470 0.045 0.000 0.226 586 S C 0.524 175.048 174.600 -0.126 0.000 1.000 586 S CA -0.146 58.036 58.200 -0.029 0.000 0.948 586 S CB 0.151 63.344 63.200 -0.011 0.000 0.870 586 S HN 0.286 nan 8.310 nan 0.000 0.497 587 c N 4.386 122.931 118.600 -0.091 0.000 3.471 587 c HA 0.490 5.087 4.570 0.045 0.000 0.191 587 c C -0.298 173.752 174.090 -0.067 0.000 1.480 587 c CA -0.542 55.720 56.329 -0.111 0.000 1.281 587 c CB -1.257 41.245 42.510 -0.012 0.000 1.898 587 c HN 0.729 nan 8.230 nan 0.000 0.533 588 H N 0.071 119.122 119.070 -0.032 0.000 2.797 588 H HA 0.502 5.091 4.556 0.056 0.000 0.362 588 H C 0.105 175.383 175.328 -0.083 0.000 1.183 588 H CA -0.872 55.157 56.048 -0.031 0.000 1.197 588 H CB 0.922 30.671 29.762 -0.022 0.000 1.835 588 H HN 0.283 nan 8.280 nan 0.000 0.567 589 L N -0.117 121.155 121.223 0.082 0.000 2.298 589 L HA 0.404 4.771 4.340 0.045 0.000 0.209 589 L C 0.910 177.795 176.870 0.026 0.000 1.084 589 L CA 0.850 55.664 54.840 -0.043 0.000 0.816 589 L CB 0.120 42.154 42.059 -0.041 0.000 0.967 589 L HN 0.761 nan 8.230 nan 0.000 0.460 590 A N -0.591 122.294 122.820 0.108 0.000 2.566 590 A HA 0.520 4.867 4.320 0.045 0.000 0.290 590 A C -1.575 175.950 177.584 -0.098 0.000 1.071 590 A CA -0.397 51.656 52.037 0.027 0.000 0.658 590 A CB 1.304 20.263 19.000 -0.069 0.000 1.285 590 A HN -0.216 nan 8.150 nan 0.000 0.427 591 V N 0.677 120.474 119.914 -0.194 0.000 2.439 591 V HA 0.777 4.924 4.120 0.045 0.000 0.282 591 V C 0.334 176.191 176.094 -0.395 0.000 1.039 591 V CA 0.286 62.400 62.300 -0.311 0.000 0.913 591 V CB 0.801 32.446 31.823 -0.296 0.000 0.983 591 V HN 2.083 nan 8.190 nan 0.000 0.460 592 A N 8.515 130.978 122.820 -0.595 0.000 2.306 592 A HA 0.907 5.254 4.320 0.045 0.000 0.314 592 A C -2.616 174.543 177.584 -0.709 0.000 1.164 592 A CA -1.939 49.600 52.037 -0.831 0.000 0.822 592 A CB 0.933 19.153 19.000 -1.300 0.000 1.130 592 A HN 0.800 nan 8.150 nan 0.000 0.496 593 P HA 0.083 nan 4.420 nan 0.000 0.271 593 P C -0.587 176.741 177.300 0.047 0.000 1.216 593 P CA -0.384 62.575 63.100 -0.235 0.000 0.776 593 P CB 0.436 32.014 31.700 -0.202 0.000 0.881 594 N N 1.267 120.090 118.700 0.205 0.000 2.374 594 N HA -0.009 4.758 4.740 0.045 0.000 0.241 594 N C 0.529 176.419 175.510 0.633 0.000 1.262 594 N CA 0.233 53.560 53.050 0.462 0.000 0.880 594 N CB -0.301 38.379 38.487 0.321 0.000 1.105 594 N HN 0.475 nan 8.380 nan 0.000 0.438 595 H N -0.207 119.122 119.070 0.433 0.000 2.948 595 H HA 0.303 4.886 4.556 0.045 0.000 0.351 595 H C -0.111 175.396 175.328 0.297 0.000 1.079 595 H CA -0.207 56.054 56.048 0.355 0.000 1.407 595 H CB 0.566 30.510 29.762 0.304 0.000 1.373 595 H HN 0.550 nan 8.280 nan 0.000 0.605 596 A N 2.383 125.405 122.820 0.335 0.000 2.574 596 A HA 0.376 4.723 4.320 0.045 0.000 0.297 596 A C -0.803 176.886 177.584 0.175 0.000 1.062 596 A CA -0.739 51.406 52.037 0.180 0.000 0.686 596 A CB 1.151 20.070 19.000 -0.135 0.000 1.285 596 A HN 0.440 nan 8.150 nan 0.000 0.403 597 V N 1.910 121.952 119.914 0.213 0.000 2.572 597 V HA 0.397 4.544 4.120 0.045 0.000 0.291 597 V C 0.611 176.746 176.094 0.069 0.000 1.039 597 V CA 0.236 62.660 62.300 0.207 0.000 1.055 597 V CB 0.747 32.788 31.823 0.365 0.000 0.969 597 V HN 1.186 nan 8.190 nan 0.000 0.482 598 V N 2.499 122.413 119.914 -0.000 0.000 2.919 598 V HA 1.068 5.215 4.120 0.045 0.000 0.316 598 V C -0.233 175.826 176.094 -0.059 0.000 1.077 598 V CA -0.185 62.099 62.300 -0.026 0.000 0.977 598 V CB 2.053 33.858 31.823 -0.030 0.000 1.039 598 V HN 1.055 nan 8.190 nan 0.000 0.441 599 S N 2.156 117.836 115.700 -0.032 0.000 2.625 599 S HA 0.621 5.118 4.470 0.045 0.000 0.271 599 S C -0.628 173.961 174.600 -0.020 0.000 1.161 599 S CA -1.152 57.025 58.200 -0.038 0.000 0.820 599 S CB 1.604 64.803 63.200 -0.002 0.000 1.137 599 S HN 1.015 nan 8.310 nan 0.000 0.470 600 R N 0.894 121.381 120.500 -0.021 0.000 2.585 600 R HA 0.169 4.536 4.340 0.045 0.000 0.275 600 R C 1.646 177.954 176.300 0.014 0.000 1.018 600 R CA 0.649 56.744 56.100 -0.008 0.000 1.072 600 R CB 0.484 30.778 30.300 -0.011 0.000 0.953 600 R HN 0.830 nan 8.270 nan 0.000 0.419 601 S N 2.056 117.766 115.700 0.017 0.000 2.383 601 S HA -0.171 4.326 4.470 0.045 0.000 0.229 601 S C 1.303 175.924 174.600 0.035 0.000 1.030 601 S CA 1.915 60.133 58.200 0.030 0.000 1.002 601 S CB -0.132 63.087 63.200 0.031 0.000 0.829 601 S HN 0.790 nan 8.310 nan 0.000 0.467 602 D N 0.051 120.467 120.400 0.028 0.000 2.378 602 D HA -0.087 4.580 4.640 0.045 0.000 0.222 602 D C 1.459 177.785 176.300 0.043 0.000 0.980 602 D CA 0.516 54.533 54.000 0.030 0.000 0.907 602 D CB -0.324 40.487 40.800 0.018 0.000 0.899 602 D HN 0.434 nan 8.370 nan 0.000 0.527 603 R N -0.393 120.139 120.500 0.054 0.000 2.509 603 R HA 0.383 4.750 4.340 0.045 0.000 0.297 603 R C 1.785 178.154 176.300 0.116 0.000 0.951 603 R CA 0.451 56.605 56.100 0.090 0.000 1.103 603 R CB 0.446 30.796 30.300 0.083 0.000 1.283 603 R HN 0.144 nan 8.270 nan 0.000 0.534 604 A N 1.730 124.602 122.820 0.085 0.000 1.892 604 A HA -0.200 4.147 4.320 0.045 0.000 0.218 604 A C 2.312 179.959 177.584 0.106 0.000 1.188 604 A CA 2.201 54.289 52.037 0.086 0.000 0.631 604 A CB -0.439 18.601 19.000 0.068 0.000 0.822 604 A HN 0.311 nan 8.150 nan 0.000 0.447 605 A N -1.768 121.118 122.820 0.110 0.000 1.930 605 A HA -0.197 4.150 4.320 0.045 0.000 0.217 605 A C 2.144 179.817 177.584 0.149 0.000 1.175 605 A CA 1.723 53.828 52.037 0.114 0.000 0.627 605 A CB -0.878 18.181 19.000 0.099 0.000 0.815 605 A HN 0.803 nan 8.150 nan 0.000 0.443 606 H N -0.505 118.608 119.070 0.073 0.000 2.363 606 H HA -0.042 4.541 4.556 0.045 0.000 0.301 606 H C 1.990 177.384 175.328 0.110 0.000 1.074 606 H CA 1.684 57.781 56.048 0.083 0.000 1.354 606 H CB 0.170 29.977 29.762 0.075 0.000 1.397 606 H HN 0.230 nan 8.280 nan 0.000 0.516 607 V N 1.439 121.397 119.914 0.072 0.000 2.343 607 V HA -0.244 3.903 4.120 0.045 0.000 0.247 607 V C 2.519 178.673 176.094 0.100 0.000 1.051 607 V CA 2.232 64.574 62.300 0.069 0.000 1.036 607 V CB -0.616 31.289 31.823 0.137 0.000 0.654 607 V HN 0.484 nan 8.190 nan 0.000 0.451 608 E N 0.183 120.447 120.200 0.106 0.000 2.038 608 E HA -0.338 4.039 4.350 0.045 0.000 0.195 608 E C 2.336 178.994 176.600 0.096 0.000 1.000 608 E CA 1.950 58.419 56.400 0.114 0.000 0.803 608 E CB -0.244 29.516 29.700 0.100 0.000 0.750 608 E HN 0.741 nan 8.360 nan 0.000 0.448 609 Q N 0.345 120.184 119.800 0.065 0.000 2.096 609 Q HA -0.163 4.204 4.340 0.045 0.000 0.204 609 Q C 2.212 178.252 176.000 0.066 0.000 0.982 609 Q CA 1.967 57.805 55.803 0.058 0.000 0.850 609 Q CB -0.092 28.675 28.738 0.049 0.000 0.901 609 Q HN 0.270 nan 8.270 nan 0.000 0.422 610 V N 0.912 120.832 119.914 0.010 0.000 2.295 610 V HA -0.252 3.895 4.120 0.045 0.000 0.246 610 V C 2.404 178.599 176.094 0.168 0.000 1.049 610 V CA 1.352 63.686 62.300 0.057 0.000 1.024 610 V CB -0.529 31.256 31.823 -0.064 0.000 0.648 610 V HN 0.343 nan 8.190 nan 0.000 0.447 611 L N -0.741 120.595 121.223 0.190 0.000 2.046 611 L HA -0.121 4.246 4.340 0.045 0.000 0.208 611 L C 2.222 179.198 176.870 0.177 0.000 1.077 611 L CA 1.728 56.713 54.840 0.242 0.000 0.747 611 L CB -0.875 41.357 42.059 0.287 0.000 0.896 611 L HN 0.237 nan 8.230 nan 0.000 0.432 612 L N -1.638 119.676 121.223 0.152 0.000 2.079 612 L HA -0.273 4.094 4.340 0.045 0.000 0.210 612 L C 2.581 179.532 176.870 0.135 0.000 1.081 612 L CA 1.329 56.242 54.840 0.122 0.000 0.752 612 L CB -0.646 41.476 42.059 0.105 0.000 0.896 612 L HN 0.388 nan 8.230 nan 0.000 0.433 613 H N -0.423 118.678 119.070 0.052 0.000 2.363 613 H HA -0.107 4.476 4.556 0.045 0.000 0.301 613 H C 2.310 177.657 175.328 0.033 0.000 1.074 613 H CA 1.240 57.306 56.048 0.030 0.000 1.354 613 H CB 0.171 29.953 29.762 0.032 0.000 1.397 613 H HN 0.147 nan 8.280 nan 0.000 0.516 614 Q N 0.441 120.248 119.800 0.012 0.000 2.096 614 Q HA -0.203 4.164 4.340 0.045 0.000 0.204 614 Q C 2.351 178.329 176.000 -0.035 0.000 0.982 614 Q CA 1.945 57.796 55.803 0.079 0.000 0.850 614 Q CB -0.371 28.619 28.738 0.421 0.000 0.901 614 Q HN 0.868 nan 8.270 nan 0.000 0.422 615 Q N -0.586 119.184 119.800 -0.050 0.000 2.230 615 Q HA 0.035 4.402 4.340 0.045 0.000 0.202 615 Q C 1.897 177.814 176.000 -0.139 0.000 0.963 615 Q CA 1.212 56.941 55.803 -0.123 0.000 0.866 615 Q CB -0.245 28.484 28.738 -0.016 0.000 0.931 615 Q HN 0.208 nan 8.270 nan 0.000 0.452 616 A N 1.538 124.286 122.820 -0.120 0.000 1.940 616 A HA -0.100 4.247 4.320 0.045 0.000 0.219 616 A C 2.097 179.530 177.584 -0.251 0.000 1.176 616 A CA 1.337 53.298 52.037 -0.127 0.000 0.631 616 A CB -0.541 18.434 19.000 -0.042 0.000 0.814 616 A HN 0.433 nan 8.150 nan 0.000 0.446 617 L N -3.071 117.881 121.223 -0.452 0.000 2.127 617 L HA 0.057 4.424 4.340 0.045 0.000 0.203 617 L C 1.599 177.973 176.870 -0.826 0.000 1.080 617 L CA 0.937 55.312 54.840 -0.774 0.000 0.768 617 L CB -0.237 41.053 42.059 -1.282 0.000 0.924 617 L HN 0.389 nan 8.230 nan 0.000 0.444 618 F N -0.660 119.170 119.950 -0.200 0.000 2.746 618 F HA 0.356 4.910 4.527 0.045 0.000 0.320 618 F C 1.548 177.042 175.800 -0.510 0.000 1.097 618 F CA -0.653 57.169 58.000 -0.297 0.000 1.195 618 F CB -0.618 38.232 39.000 -0.251 0.000 1.056 618 F HN -0.132 nan 8.300 nan 0.000 0.562 619 G N 0.349 108.950 108.800 -0.332 0.000 2.486 619 G HA2 0.046 4.033 3.960 0.045 0.000 0.272 619 G HA3 0.046 4.033 3.960 0.045 0.000 0.272 619 G C 1.139 175.960 174.900 -0.132 0.000 1.426 619 G CA -0.166 44.723 45.100 -0.352 0.000 1.058 619 G HN 0.148 nan 8.290 nan 0.000 0.531 620 K N -0.631 119.802 120.400 0.056 0.000 2.044 620 K HA -0.126 4.221 4.320 0.045 0.000 0.210 620 K C 1.448 178.037 176.600 -0.018 0.000 1.049 620 K CA 2.009 58.321 56.287 0.042 0.000 0.927 620 K CB -0.201 32.337 32.500 0.064 0.000 0.713 620 K HN 0.498 nan 8.250 nan 0.000 0.443 621 N N -0.093 118.592 118.700 -0.025 0.000 2.389 621 N HA 0.173 4.940 4.740 0.045 0.000 0.260 621 N C -0.602 174.872 175.510 -0.059 0.000 1.191 621 N CA -0.295 52.733 53.050 -0.037 0.000 0.885 621 N CB 1.370 39.841 38.487 -0.026 0.000 1.162 621 N HN 0.206 nan 8.380 nan 0.000 0.512 622 G N 0.539 109.286 108.800 -0.088 0.000 2.554 622 G HA2 -0.053 3.935 3.960 0.045 0.000 0.238 622 G HA3 -0.053 3.935 3.960 0.045 0.000 0.238 622 G C 0.956 175.783 174.900 -0.123 0.000 1.259 622 G CA -0.363 44.656 45.100 -0.135 0.000 0.843 622 G HN 0.171 nan 8.290 nan 0.000 0.582 623 K N 0.755 121.063 120.400 -0.153 0.000 2.160 623 K HA -0.109 4.238 4.320 0.045 0.000 0.206 623 K C 0.875 177.417 176.600 -0.097 0.000 1.047 623 K CA 1.236 57.452 56.287 -0.118 0.000 0.930 623 K CB 0.103 32.523 32.500 -0.132 0.000 0.720 623 K HN 0.430 nan 8.250 nan 0.000 0.450 624 N N -0.305 118.317 118.700 -0.130 0.000 2.177 624 N HA -0.005 4.762 4.740 0.045 0.000 0.218 624 N C 1.235 176.800 175.510 0.091 0.000 1.182 624 N CA 0.014 53.061 53.050 -0.005 0.000 0.882 624 N CB 0.095 38.599 38.487 0.029 0.000 1.052 624 N HN 0.167 nan 8.380 nan 0.000 0.519 625 c N 2.073 120.680 118.600 0.013 0.000 2.610 625 c HA 0.124 4.721 4.570 0.045 0.000 0.285 625 c C -0.517 173.562 174.090 -0.017 0.000 1.267 625 c CA 1.010 57.340 56.329 0.001 0.000 1.716 625 c CB -1.011 41.446 42.510 -0.089 0.000 2.117 625 c HN 0.149 nan 8.230 nan 0.000 0.481 626 P HA -0.079 nan 4.420 nan 0.000 0.216 626 P C 0.974 178.275 177.300 0.002 0.000 1.150 626 P CA 1.923 65.008 63.100 -0.025 0.000 0.837 626 P CB -0.271 31.416 31.700 -0.021 0.000 0.786 627 D N -0.532 119.882 120.400 0.024 0.000 2.106 627 D HA -0.067 4.600 4.640 0.045 0.000 0.203 627 D C 1.755 178.097 176.300 0.070 0.000 0.977 627 D CA 1.215 55.239 54.000 0.039 0.000 0.844 627 D CB -0.094 40.727 40.800 0.036 0.000 1.002 627 D HN 0.272 nan 8.370 nan 0.000 0.461 628 K N -0.953 119.520 120.400 0.122 0.000 2.161 628 K HA 0.143 4.490 4.320 0.045 0.000 0.205 628 K C 0.222 176.963 176.600 0.235 0.000 1.035 628 K CA 0.107 56.497 56.287 0.172 0.000 0.970 628 K CB 0.970 33.603 32.500 0.221 0.000 0.866 628 K HN 0.015 nan 8.250 nan 0.000 0.461 629 F N 0.450 120.443 119.950 0.072 0.000 2.635 629 F HA 0.282 4.837 4.527 0.046 0.000 0.314 629 F C -1.834 173.950 175.800 -0.027 0.000 1.119 629 F CA -1.177 56.790 58.000 -0.056 0.000 1.000 629 F CB 1.390 40.218 39.000 -0.286 0.000 1.278 629 F HN -0.073 nan 8.300 nan 0.000 0.446 630 c N 7.383 125.423 118.600 -0.934 0.000 2.293 630 c HA 0.364 4.961 4.570 0.045 0.000 0.323 630 c C 1.715 175.027 174.090 -1.298 0.000 1.240 630 c CA -0.720 55.122 56.329 -0.811 0.000 1.497 630 c CB 0.381 42.634 42.510 -0.428 0.000 2.171 630 c HN 1.053 nan 8.230 nan 0.000 0.465 631 L N 1.466 121.953 121.223 -1.226 0.000 2.081 631 L HA -0.138 4.229 4.340 0.045 0.000 0.212 631 L C 1.216 177.653 176.870 -0.721 0.000 1.080 631 L CA 1.989 56.129 54.840 -1.168 0.000 0.754 631 L CB -0.128 41.013 42.059 -1.530 0.000 0.893 631 L HN 0.684 nan 8.230 nan 0.000 0.433 632 F N -0.568 119.159 119.950 -0.372 0.000 2.660 632 F HA 0.231 4.786 4.527 0.047 0.000 0.297 632 F C 0.406 176.117 175.800 -0.147 0.000 1.132 632 F CA -0.370 57.504 58.000 -0.210 0.000 1.372 632 F CB -0.380 38.491 39.000 -0.216 0.000 1.003 632 F HN -0.183 nan 8.300 nan 0.000 0.524 633 K N -0.074 120.272 120.400 -0.089 0.000 2.318 633 K HA 0.654 5.001 4.320 0.045 0.000 0.249 633 K C 0.396 176.971 176.600 -0.042 0.000 0.942 633 K CA -0.481 55.771 56.287 -0.059 0.000 0.808 633 K CB 1.876 34.313 32.500 -0.105 0.000 1.189 633 K HN -0.087 nan 8.250 nan 0.000 0.428 634 S N -0.009 115.699 115.700 0.015 0.000 2.795 634 S HA 0.067 4.564 4.470 0.045 0.000 0.230 634 S C -1.102 173.533 174.600 0.058 0.000 0.749 634 S CA -0.525 57.701 58.200 0.044 0.000 1.066 634 S CB -0.966 62.282 63.200 0.081 0.000 1.466 634 S HN 0.694 nan 8.310 nan 0.000 0.502 635 E N 0.124 120.348 120.200 0.039 0.000 2.230 635 E HA -0.246 4.131 4.350 0.045 0.000 0.206 635 E C 0.257 176.899 176.600 0.071 0.000 1.309 635 E CA 0.563 56.990 56.400 0.045 0.000 0.697 635 E CB -2.918 26.808 29.700 0.045 0.000 1.146 635 E HN 0.732 nan 8.360 nan 0.000 0.363 636 T N -1.580 113.017 114.554 0.071 0.000 5.888 636 T HA -0.262 4.115 4.350 0.045 0.000 0.275 636 T C 0.727 175.516 174.700 0.148 0.000 2.123 636 T CA 2.074 64.230 62.100 0.093 0.000 3.523 636 T CB -0.664 68.251 68.868 0.079 0.000 1.240 636 T HN 0.541 nan 8.240 nan 0.000 1.133 637 K N 0.530 121.016 120.400 0.144 0.000 2.354 637 K HA 0.331 4.678 4.320 0.045 0.000 0.194 637 K C 0.719 177.428 176.600 0.182 0.000 1.038 637 K CA 0.465 56.855 56.287 0.172 0.000 1.052 637 K CB 0.184 32.774 32.500 0.150 0.000 0.861 637 K HN 0.630 nan 8.250 nan 0.000 0.535 638 N N 1.532 120.332 118.700 0.166 0.000 2.696 638 N HA -0.186 4.581 4.740 0.045 0.000 0.256 638 N C -1.335 174.293 175.510 0.197 0.000 1.031 638 N CA 0.001 53.163 53.050 0.186 0.000 0.730 638 N CB -1.146 37.471 38.487 0.217 0.000 0.894 638 N HN 0.149 nan 8.380 nan 0.000 0.544 639 L N 1.068 122.394 121.223 0.172 0.000 2.265 639 L HA 0.360 4.727 4.340 0.045 0.000 0.288 639 L C 1.561 178.511 176.870 0.132 0.000 1.058 639 L CA -0.566 54.367 54.840 0.154 0.000 0.809 639 L CB 0.857 42.998 42.059 0.136 0.000 1.179 639 L HN 0.360 nan 8.230 nan 0.000 0.429 640 L N 1.446 122.714 121.223 0.076 0.000 3.417 640 L HA -0.338 4.029 4.340 0.045 0.000 0.368 640 L C -0.343 176.237 176.870 -0.483 0.000 0.810 640 L CA 1.490 56.243 54.840 -0.144 0.000 3.108 640 L CB -1.124 40.812 42.059 -0.206 0.000 0.687 640 L HN 0.405 nan 8.230 nan 0.000 0.756 641 F N -0.490 119.599 119.950 0.231 0.000 2.603 641 F HA 0.475 5.029 4.527 0.044 0.000 0.317 641 F C 0.595 176.488 175.800 0.154 0.000 1.066 641 F CA -1.026 57.104 58.000 0.216 0.000 0.941 641 F CB 0.679 39.825 39.000 0.244 0.000 1.291 641 F HN -0.147 nan 8.300 nan 0.000 0.472 642 N N 1.352 120.219 118.700 0.278 0.000 2.492 642 N HA 0.003 4.770 4.740 0.045 0.000 0.260 642 N C 0.323 175.885 175.510 0.088 0.000 1.215 642 N CA 0.197 53.319 53.050 0.120 0.000 0.923 642 N CB 0.804 39.266 38.487 -0.041 0.000 1.092 642 N HN 0.584 nan 8.380 nan 0.000 0.448 643 D N 0.541 120.981 120.400 0.067 0.000 2.264 643 D HA -0.133 4.534 4.640 0.045 0.000 0.208 643 D C 1.137 177.430 176.300 -0.012 0.000 0.966 643 D CA 0.991 55.021 54.000 0.051 0.000 0.864 643 D CB -0.083 40.743 40.800 0.044 0.000 0.933 643 D HN 0.610 nan 8.370 nan 0.000 0.499 644 N N 0.103 118.762 118.700 -0.068 0.000 2.449 644 N HA -0.069 4.698 4.740 0.045 0.000 0.191 644 N C -0.263 175.151 175.510 -0.160 0.000 1.161 644 N CA 0.099 53.084 53.050 -0.108 0.000 0.863 644 N CB -0.607 37.799 38.487 -0.135 0.000 0.980 644 N HN -0.218 nan 8.380 nan 0.000 0.458 645 T N 0.815 115.235 114.554 -0.224 0.000 2.853 645 T HA -0.012 4.365 4.350 0.045 0.000 0.298 645 T C 0.955 175.386 174.700 -0.448 0.000 0.978 645 T CA -0.189 61.655 62.100 -0.426 0.000 1.152 645 T CB 1.616 70.022 68.868 -0.770 0.000 0.914 645 T HN 0.315 nan 8.240 nan 0.000 0.539 646 E N 1.213 121.220 120.200 -0.322 0.000 2.086 646 E HA 0.009 4.386 4.350 0.045 0.000 0.190 646 E C 0.745 177.224 176.600 -0.203 0.000 0.975 646 E CA 0.532 56.817 56.400 -0.193 0.000 0.813 646 E CB 0.317 29.948 29.700 -0.115 0.000 0.768 646 E HN 0.865 nan 8.360 nan 0.000 0.457 647 c N -1.794 116.623 118.600 -0.305 0.000 3.306 647 c HA 0.564 5.161 4.570 0.045 0.000 0.335 647 c C -1.012 172.927 174.090 -0.251 0.000 1.382 647 c CA -1.425 54.785 56.329 -0.198 0.000 1.254 647 c CB 0.156 42.644 42.510 -0.036 0.000 1.555 647 c HN 0.134 nan 8.230 nan 0.000 0.463 648 L N 2.375 123.538 121.223 -0.100 0.000 2.276 648 L HA 0.651 5.018 4.340 0.045 0.000 0.286 648 L C 0.725 177.611 176.870 0.027 0.000 1.061 648 L CA -0.015 54.814 54.840 -0.018 0.000 0.807 648 L CB 1.123 43.221 42.059 0.065 0.000 1.177 648 L HN 1.008 nan 8.230 nan 0.000 0.429 649 A N 4.190 127.033 122.820 0.038 0.000 2.324 649 A HA 0.562 4.909 4.320 0.045 0.000 0.330 649 A C -0.318 177.305 177.584 0.066 0.000 1.165 649 A CA -0.782 51.280 52.037 0.042 0.000 0.813 649 A CB 0.767 19.787 19.000 0.033 0.000 1.197 649 A HN 0.706 nan 8.150 nan 0.000 0.484 650 K N 1.225 121.658 120.400 0.056 0.000 2.276 650 K HA 0.248 4.595 4.320 0.045 0.000 0.259 650 K C 0.400 177.043 176.600 0.071 0.000 1.001 650 K CA -0.219 56.105 56.287 0.063 0.000 0.927 650 K CB 0.558 33.088 32.500 0.050 0.000 0.969 650 K HN 0.634 nan 8.250 nan 0.000 0.490 651 L N 0.767 122.038 121.223 0.081 0.000 2.115 651 L HA 0.122 4.489 4.340 0.045 0.000 0.200 651 L C 0.757 177.678 176.870 0.085 0.000 1.094 651 L CA 0.698 55.603 54.840 0.109 0.000 0.769 651 L CB -0.327 41.809 42.059 0.128 0.000 0.931 651 L HN 1.006 nan 8.230 nan 0.000 0.455 652 G N -0.907 107.934 108.800 0.069 0.000 3.322 652 G HA2 0.163 4.150 3.960 0.045 0.000 0.686 652 G HA3 0.163 4.150 3.960 0.045 0.000 0.686 652 G C 0.539 175.471 174.900 0.053 0.000 1.015 652 G CA -0.276 44.854 45.100 0.050 0.000 0.826 652 G HN 0.850 nan 8.290 nan 0.000 0.538 653 G N 1.991 110.817 108.800 0.043 0.000 2.143 653 G HA2 -0.160 3.827 3.960 0.045 0.000 0.248 653 G HA3 -0.160 3.827 3.960 0.045 0.000 0.248 653 G C 0.750 175.682 174.900 0.053 0.000 0.991 653 G CA 0.798 45.923 45.100 0.042 0.000 0.689 653 G HN 2.054 nan 8.290 nan 0.000 0.522 654 R N -0.772 119.763 120.500 0.058 0.000 2.544 654 R HA -0.172 4.195 4.340 0.045 0.000 0.227 654 R C -1.757 174.587 176.300 0.073 0.000 0.776 654 R CA 0.999 57.137 56.100 0.064 0.000 0.538 654 R CB -1.176 29.156 30.300 0.052 0.000 1.265 654 R HN 0.559 nan 8.270 nan 0.000 0.528 655 P HA 0.021 nan 4.420 nan 0.000 0.274 655 P C 0.408 177.774 177.300 0.110 0.000 1.231 655 P CA -0.181 62.984 63.100 0.109 0.000 0.790 655 P CB 0.766 32.569 31.700 0.172 0.000 0.951 656 T N -0.588 114.015 114.554 0.082 0.000 2.726 656 T HA 0.058 4.435 4.350 0.045 0.000 0.294 656 T C 1.347 176.120 174.700 0.122 0.000 1.013 656 T CA -0.090 62.061 62.100 0.086 0.000 0.996 656 T CB -0.138 68.737 68.868 0.011 0.000 1.016 656 T HN 0.531 nan 8.240 nan 0.000 0.529 657 Y N -0.318 120.040 120.300 0.098 0.000 2.293 657 Y HA 0.082 4.659 4.550 0.044 0.000 0.291 657 Y C 2.187 178.195 175.900 0.181 0.000 1.137 657 Y CA 1.269 59.453 58.100 0.140 0.000 1.202 657 Y CB -0.735 37.774 38.460 0.081 0.000 0.990 657 Y HN 0.733 nan 8.280 nan 0.000 0.537 658 E N 0.760 120.535 120.200 -0.709 0.000 2.072 658 E HA -0.154 4.223 4.350 0.045 0.000 0.190 658 E C 1.982 178.505 176.600 -0.128 0.000 0.982 658 E CA 1.324 57.443 56.400 -0.468 0.000 0.803 658 E CB -0.100 29.291 29.700 -0.515 0.000 0.755 658 E HN 0.699 nan 8.360 nan 0.000 0.453 659 E N 0.163 120.322 120.200 -0.069 0.000 2.077 659 E HA -0.216 4.161 4.350 0.045 0.000 0.193 659 E C 1.866 178.500 176.600 0.056 0.000 0.989 659 E CA 0.963 57.365 56.400 0.004 0.000 0.800 659 E CB -0.182 29.533 29.700 0.025 0.000 0.746 659 E HN 0.285 nan 8.360 nan 0.000 0.452 660 Y N 1.306 121.626 120.300 0.032 0.000 2.200 660 Y HA -0.155 4.423 4.550 0.046 0.000 0.290 660 Y C 1.870 177.834 175.900 0.107 0.000 1.137 660 Y CA 1.325 59.473 58.100 0.081 0.000 1.163 660 Y CB 0.006 38.539 38.460 0.122 0.000 0.988 660 Y HN -0.062 nan 8.280 nan 0.000 0.518 661 L N -0.440 120.874 121.223 0.151 0.000 2.179 661 L HA 0.169 4.536 4.340 0.045 0.000 0.208 661 L C 1.054 177.974 176.870 0.084 0.000 1.096 661 L CA 0.568 55.516 54.840 0.180 0.000 0.779 661 L CB -0.943 41.334 42.059 0.364 0.000 0.922 661 L HN 0.417 nan 8.230 nan 0.000 0.443 662 G N -0.666 108.153 108.800 0.031 0.000 2.785 662 G HA2 -0.206 3.781 3.960 0.045 0.000 0.686 662 G HA3 -0.206 3.781 3.960 0.045 0.000 0.686 662 G C 0.315 175.237 174.900 0.037 0.000 1.155 662 G CA -0.256 44.851 45.100 0.012 0.000 0.760 662 G HN 0.004 nan 8.290 nan 0.000 0.624 663 T N 1.257 115.817 114.554 0.011 0.000 2.788 663 T HA -0.068 4.309 4.350 0.045 0.000 0.268 663 T C 2.150 176.864 174.700 0.022 0.000 1.044 663 T CA 1.866 63.972 62.100 0.009 0.000 1.139 663 T CB -0.145 68.722 68.868 -0.003 0.000 0.867 663 T HN 0.591 nan 8.240 nan 0.000 0.454 664 E N 0.650 120.868 120.200 0.030 0.000 2.021 664 E HA -0.164 4.213 4.350 0.045 0.000 0.200 664 E C 1.953 178.606 176.600 0.089 0.000 1.015 664 E CA 1.465 57.890 56.400 0.042 0.000 0.824 664 E CB -0.572 29.147 29.700 0.031 0.000 0.762 664 E HN 0.530 nan 8.360 nan 0.000 0.454 665 Y N 1.591 121.866 120.300 -0.042 0.000 2.181 665 Y HA -0.191 4.388 4.550 0.047 0.000 0.288 665 Y C 2.383 178.260 175.900 -0.039 0.000 1.146 665 Y CA 0.838 58.912 58.100 -0.044 0.000 1.164 665 Y CB -0.573 37.863 38.460 -0.040 0.000 0.982 665 Y HN -0.185 nan 8.280 nan 0.000 0.515 666 V N 0.100 119.970 119.914 -0.073 0.000 2.332 666 V HA -0.351 3.796 4.120 0.045 0.000 0.248 666 V C 2.567 178.591 176.094 -0.117 0.000 1.055 666 V CA 2.618 64.850 62.300 -0.114 0.000 1.038 666 V CB -1.459 30.386 31.823 0.038 0.000 0.651 666 V HN 0.676 nan 8.190 nan 0.000 0.450 667 T N -1.584 112.936 114.554 -0.057 0.000 2.857 667 T HA -0.032 4.345 4.350 0.045 0.000 0.266 667 T C 1.958 176.612 174.700 -0.077 0.000 1.048 667 T CA 1.240 63.313 62.100 -0.045 0.000 1.139 667 T CB -0.352 68.508 68.868 -0.014 0.000 0.874 667 T HN 0.446 nan 8.240 nan 0.000 0.455 668 A N 2.145 124.919 122.820 -0.077 0.000 1.884 668 A HA -0.031 4.316 4.320 0.045 0.000 0.219 668 A C 2.406 179.889 177.584 -0.168 0.000 1.197 668 A CA 1.962 53.952 52.037 -0.078 0.000 0.637 668 A CB -1.027 17.981 19.000 0.014 0.000 0.827 668 A HN 0.622 nan 8.150 nan 0.000 0.450 669 I N -0.523 119.841 120.570 -0.343 0.000 2.252 669 I HA -0.248 3.949 4.170 0.045 0.000 0.245 669 I C 2.989 178.898 176.117 -0.347 0.000 1.102 669 I CA 0.975 61.992 61.300 -0.471 0.000 1.385 669 I CB -0.454 36.969 38.000 -0.962 0.000 1.064 669 I HN 0.375 nan 8.210 nan 0.000 0.414 670 A N 1.165 123.829 122.820 -0.261 0.000 1.883 670 A HA -0.231 4.116 4.320 0.045 0.000 0.217 670 A C 2.130 179.690 177.584 -0.041 0.000 1.186 670 A CA 1.957 53.949 52.037 -0.075 0.000 0.624 670 A CB -0.777 18.232 19.000 0.016 0.000 0.822 670 A HN 0.445 nan 8.150 nan 0.000 0.444 671 N N -0.336 118.333 118.700 -0.051 0.000 2.084 671 N HA -0.155 4.612 4.740 0.045 0.000 0.190 671 N C 1.705 177.206 175.510 -0.015 0.000 1.030 671 N CA 1.691 54.725 53.050 -0.025 0.000 0.849 671 N CB -0.431 38.040 38.487 -0.028 0.000 1.012 671 N HN 0.439 nan 8.380 nan 0.000 0.423 672 L N 2.212 123.410 121.223 -0.041 0.000 2.083 672 L HA -0.066 4.301 4.340 0.045 0.000 0.209 672 L C 1.885 178.781 176.870 0.043 0.000 1.083 672 L CA 1.711 56.542 54.840 -0.015 0.000 0.752 672 L CB -0.411 41.601 42.059 -0.078 0.000 0.899 672 L HN -0.091 nan 8.230 nan 0.000 0.433 673 K N 0.632 121.037 120.400 0.008 0.000 2.280 673 K HA -0.187 4.161 4.320 0.045 0.000 0.202 673 K C 1.899 178.542 176.600 0.071 0.000 1.047 673 K CA 1.435 57.751 56.287 0.049 0.000 0.942 673 K CB -0.231 32.286 32.500 0.028 0.000 0.739 673 K HN 0.621 nan 8.250 nan 0.000 0.457 674 K N -0.047 120.385 120.400 0.054 0.000 2.439 674 K HA -0.034 4.313 4.320 0.045 0.000 0.197 674 K C 1.764 178.400 176.600 0.061 0.000 1.041 674 K CA 1.030 57.347 56.287 0.050 0.000 0.970 674 K CB -0.196 32.324 32.500 0.033 0.000 0.773 674 K HN -0.063 nan 8.250 nan 0.000 0.479 675 c N 0.800 119.458 118.600 0.097 0.000 2.464 675 c HA 0.143 4.740 4.570 0.045 0.000 0.278 675 c C 1.314 175.469 174.090 0.109 0.000 1.375 675 c CA -0.168 56.225 56.329 0.107 0.000 1.761 675 c CB -0.503 42.124 42.510 0.194 0.000 1.944 675 c HN 0.458 nan 8.230 nan 0.000 0.509 682 E N 1.000 121.205 120.200 0.008 0.000 2.235 682 E HA 0.794 5.171 4.350 0.045 0.000 0.252 682 E C -0.986 175.604 176.600 -0.016 0.000 0.886 682 E CA 0.095 56.497 56.400 0.003 0.000 0.767 682 E CB 1.391 31.099 29.700 0.013 0.000 1.205 682 E HN 0.345 nan 8.360 nan 0.000 0.421 683 A N 2.841 125.638 122.820 -0.039 0.000 2.515 683 A HA 0.304 4.651 4.320 0.045 0.000 0.292 683 A C -1.206 176.320 177.584 -0.097 0.000 1.065 683 A CA -0.713 51.291 52.037 -0.055 0.000 0.641 683 A CB 0.751 19.727 19.000 -0.040 0.000 1.306 683 A HN 0.663 nan 8.150 nan 0.000 0.441 684 c N 1.074 119.618 118.600 -0.094 0.000 2.648 684 c HA 0.498 5.095 4.570 0.045 0.000 0.419 684 c C 1.777 175.749 174.090 -0.197 0.000 1.352 684 c CA 0.491 56.742 56.329 -0.130 0.000 1.816 684 c CB -0.290 42.191 42.510 -0.049 0.000 2.598 684 c HN 1.621 nan 8.230 nan 0.000 0.598 685 A N 4.699 127.274 122.820 -0.408 0.000 2.235 685 A HA 0.275 4.622 4.320 0.045 0.000 0.208 685 A C 0.396 177.594 177.584 -0.642 0.000 1.172 685 A CA 0.635 52.347 52.037 -0.542 0.000 0.786 685 A CB -0.252 18.354 19.000 -0.658 0.000 0.804 685 A HN 0.780 nan 8.150 nan 0.000 0.479 686 F N 0.000 119.935 119.950 -0.025 0.000 2.286 686 F HA 0.000 4.554 4.527 0.045 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574