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 3e9x_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 0.000 176.058 175.900 0.264 0.000 1.272 342 Y CA 0.000 58.308 58.100 0.346 0.000 1.940 342 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 343 T N 4.363 118.989 114.554 0.119 0.000 2.888 343 T HA 0.677 5.065 4.350 0.062 0.000 0.288 343 T C -0.452 174.299 174.700 0.085 0.000 1.063 343 T CA -0.842 61.120 62.100 -0.230 0.000 1.010 343 T CB 1.358 70.063 68.868 -0.270 0.000 1.214 343 T HN 0.696 nan 8.240 nan 0.000 0.533 344 R N 0.726 121.223 120.500 -0.005 0.000 2.679 344 R HA 0.554 4.931 4.340 0.062 0.000 0.269 344 R C -0.742 175.633 176.300 0.125 0.000 1.076 344 R CA -0.596 55.546 56.100 0.071 0.000 1.160 344 R CB 0.520 30.823 30.300 0.004 0.000 1.054 344 R HN 0.300 nan 8.270 nan 0.000 0.507 345 V N 2.578 122.552 119.914 0.100 0.000 2.459 345 V HA 0.209 4.366 4.120 0.062 0.000 0.295 345 V C -0.353 175.777 176.094 0.061 0.000 1.029 345 V CA -0.700 61.669 62.300 0.115 0.000 0.874 345 V CB 1.992 33.907 31.823 0.153 0.000 0.985 345 V HN 0.433 nan 8.190 nan 0.000 0.438 346 V N 4.950 124.893 119.914 0.048 0.000 2.333 346 V HA 0.283 4.440 4.120 0.062 0.000 0.274 346 V C -0.099 176.023 176.094 0.047 0.000 1.028 346 V CA -0.594 61.722 62.300 0.027 0.000 0.851 346 V CB 1.094 32.910 31.823 -0.011 0.000 1.000 346 V HN 0.834 nan 8.190 nan 0.000 0.456 347 W N 4.880 126.136 121.300 -0.072 0.000 2.251 347 W HA 0.368 5.064 4.660 0.061 0.000 0.329 347 W C -0.208 176.304 176.519 -0.011 0.000 1.234 347 W CA -0.510 56.828 57.345 -0.013 0.000 1.228 347 W CB 1.674 31.146 29.460 0.020 0.000 1.135 347 W HN 0.558 nan 8.180 nan 0.000 0.576 348 c N 5.552 123.999 118.600 -0.255 0.000 2.264 348 c HA 0.718 5.325 4.570 0.062 0.000 0.324 348 c C 0.290 174.415 174.090 0.058 0.000 1.267 348 c CA -0.348 55.924 56.329 -0.095 0.000 1.618 348 c CB -0.829 41.563 42.510 -0.196 0.000 2.278 348 c HN 0.571 nan 8.230 nan 0.000 0.499 349 A N 5.136 128.025 122.820 0.115 0.000 2.301 349 A HA 0.678 5.035 4.320 0.062 0.000 0.312 349 A C -0.535 177.065 177.584 0.026 0.000 1.182 349 A CA -0.315 51.798 52.037 0.127 0.000 0.826 349 A CB 0.745 19.826 19.000 0.134 0.000 1.134 349 A HN 0.815 nan 8.150 nan 0.000 0.501 350 V N 2.734 122.655 119.914 0.011 0.000 2.304 350 V HA 0.638 4.795 4.120 0.062 0.000 0.269 350 V C 0.784 176.841 176.094 -0.061 0.000 1.036 350 V CA 0.834 63.104 62.300 -0.051 0.000 0.840 350 V CB -0.364 31.413 31.823 -0.077 0.000 1.036 350 V HN 1.923 nan 8.190 nan 0.000 0.466 351 G N 6.877 115.638 108.800 -0.065 0.000 2.663 351 G HA2 -0.076 3.921 3.960 0.062 0.000 0.686 351 G HA3 -0.076 3.921 3.960 0.062 0.000 0.686 351 G C -2.184 172.699 174.900 -0.028 0.000 1.288 351 G CA -0.394 44.666 45.100 -0.066 0.000 0.836 351 G HN 0.482 nan 8.290 nan 0.000 0.584 352 P HA -0.000 nan 4.420 nan 0.000 0.216 352 P C 1.555 178.862 177.300 0.011 0.000 1.150 352 P CA 1.854 64.950 63.100 -0.008 0.000 0.837 352 P CB 0.086 31.778 31.700 -0.013 0.000 0.786 353 E N -0.385 119.824 120.200 0.015 0.000 2.107 353 E HA -0.139 4.248 4.350 0.062 0.000 0.191 353 E C 1.918 178.551 176.600 0.055 0.000 0.982 353 E CA 0.759 57.181 56.400 0.038 0.000 0.809 353 E CB -0.304 29.423 29.700 0.046 0.000 0.756 353 E HN 0.424 nan 8.360 nan 0.000 0.459 354 E N 0.796 121.029 120.200 0.053 0.000 2.216 354 E HA -0.186 4.201 4.350 0.062 0.000 0.192 354 E C 2.187 178.840 176.600 0.088 0.000 0.988 354 E CA 0.761 57.208 56.400 0.079 0.000 0.834 354 E CB 0.077 29.825 29.700 0.079 0.000 0.772 354 E HN 0.262 nan 8.360 nan 0.000 0.479 355 Q N 1.410 121.246 119.800 0.061 0.000 2.172 355 Q HA -0.138 4.240 4.340 0.062 0.000 0.200 355 Q C 2.009 178.039 176.000 0.050 0.000 0.964 355 Q CA 1.284 57.121 55.803 0.057 0.000 0.855 355 Q CB 0.014 28.770 28.738 0.029 0.000 0.918 355 Q HN -0.028 nan 8.270 nan 0.000 0.444 356 K N 0.937 121.364 120.400 0.047 0.000 2.001 356 K HA -0.191 4.166 4.320 0.062 0.000 0.208 356 K C 2.198 178.833 176.600 0.059 0.000 1.048 356 K CA 1.563 57.875 56.287 0.042 0.000 0.932 356 K CB -0.075 32.450 32.500 0.041 0.000 0.715 356 K HN 0.199 nan 8.250 nan 0.000 0.437 357 K N 0.425 120.879 120.400 0.090 0.000 2.147 357 K HA -0.177 4.181 4.320 0.062 0.000 0.205 357 K C 2.202 178.889 176.600 0.144 0.000 1.049 357 K CA 1.515 57.886 56.287 0.140 0.000 0.936 357 K CB -0.275 32.317 32.500 0.153 0.000 0.722 357 K HN 0.291 nan 8.250 nan 0.000 0.446 358 c N 1.374 120.056 118.600 0.137 0.000 2.446 358 c HA -0.038 4.569 4.570 0.062 0.000 0.277 358 c C 2.526 176.644 174.090 0.045 0.000 1.275 358 c CA 0.961 57.391 56.329 0.168 0.000 1.727 358 c CB -0.693 41.923 42.510 0.176 0.000 2.010 358 c HN 0.555 nan 8.230 nan 0.000 0.486 359 Q N -0.369 119.433 119.800 0.003 0.000 2.170 359 Q HA -0.220 4.157 4.340 0.062 0.000 0.203 359 Q C 2.344 178.275 176.000 -0.115 0.000 0.976 359 Q CA 1.529 57.301 55.803 -0.052 0.000 0.858 359 Q CB -0.195 28.526 28.738 -0.030 0.000 0.907 359 Q HN 0.742 nan 8.270 nan 0.000 0.433 360 Q N -0.585 119.135 119.800 -0.134 0.000 2.046 360 Q HA -0.184 4.193 4.340 0.062 0.000 0.200 360 Q C 1.789 177.446 176.000 -0.570 0.000 0.975 360 Q CA 1.108 56.751 55.803 -0.268 0.000 0.836 360 Q CB -0.212 28.410 28.738 -0.194 0.000 0.896 360 Q HN 0.471 nan 8.270 nan 0.000 0.428 361 W N 1.044 121.769 121.300 -0.958 0.000 2.363 361 W HA -0.168 4.529 4.660 0.063 0.000 0.296 361 W C 2.458 178.600 176.519 -0.627 0.000 1.212 361 W CA 1.555 58.191 57.345 -1.182 0.000 1.260 361 W CB -0.766 28.282 29.460 -0.687 0.000 1.131 361 W HN 0.010 nan 8.180 nan 0.000 0.530 362 S N -0.185 115.304 115.700 -0.352 0.000 2.356 362 S HA -0.283 4.224 4.470 0.062 0.000 0.223 362 S C 1.944 176.403 174.600 -0.234 0.000 1.032 362 S CA 1.890 59.890 58.200 -0.334 0.000 1.005 362 S CB -0.581 62.490 63.200 -0.215 0.000 0.867 362 S HN 0.450 nan 8.310 nan 0.000 0.449 363 Q N 0.053 119.730 119.800 -0.205 0.000 2.062 363 Q HA -0.167 4.210 4.340 0.062 0.000 0.209 363 Q C 2.323 178.247 176.000 -0.126 0.000 0.996 363 Q CA 2.024 57.740 55.803 -0.144 0.000 0.859 363 Q CB -0.147 28.507 28.738 -0.140 0.000 0.920 363 Q HN 0.488 nan 8.270 nan 0.000 0.415 364 Q N -0.656 119.023 119.800 -0.203 0.000 2.369 364 Q HA -0.059 4.318 4.340 0.062 0.000 0.206 364 Q C 1.861 177.904 176.000 0.071 0.000 0.963 364 Q CA 1.304 57.050 55.803 -0.096 0.000 0.894 364 Q CB 0.213 28.795 28.738 -0.260 0.000 0.965 364 Q HN 0.440 nan 8.270 nan 0.000 0.475 365 S N -1.400 114.287 115.700 -0.022 0.000 2.575 365 S HA 0.235 4.742 4.470 0.062 0.000 0.215 365 S C 1.267 175.897 174.600 0.051 0.000 0.966 365 S CA 0.404 58.654 58.200 0.083 0.000 0.911 365 S CB 0.233 63.384 63.200 -0.083 0.000 0.780 365 S HN 0.386 nan 8.310 nan 0.000 0.514 366 G N 1.865 110.676 108.800 0.018 0.000 2.221 366 G HA2 -0.272 3.725 3.960 0.062 0.000 0.265 366 G HA3 -0.272 3.725 3.960 0.062 0.000 0.265 366 G C 0.306 175.218 174.900 0.019 0.000 1.041 366 G CA 0.064 45.181 45.100 0.027 0.000 0.807 366 G HN 0.530 nan 8.290 nan 0.000 0.502 367 Q N -2.329 117.451 119.800 -0.032 0.000 2.481 367 Q HA -0.227 4.150 4.340 0.062 0.000 0.258 367 Q C 1.313 177.308 176.000 -0.009 0.000 0.961 367 Q CA 1.359 57.136 55.803 -0.044 0.000 1.121 367 Q CB -1.681 27.046 28.738 -0.018 0.000 1.503 367 Q HN 0.663 nan 8.270 nan 0.000 0.544 368 N N -0.151 118.556 118.700 0.011 0.000 2.396 368 N HA 0.005 4.782 4.740 0.062 0.000 0.180 368 N C 0.316 175.818 175.510 -0.013 0.000 1.028 368 N CA 0.686 53.792 53.050 0.094 0.000 0.893 368 N CB 0.507 39.074 38.487 0.134 0.000 0.967 368 N HN 0.099 nan 8.380 nan 0.000 0.440 369 V N -0.345 119.454 119.914 -0.191 0.000 2.588 369 V HA 0.408 4.565 4.120 0.062 0.000 0.304 369 V C 0.030 175.933 176.094 -0.317 0.000 1.042 369 V CA -0.697 61.394 62.300 -0.348 0.000 0.877 369 V CB 1.956 33.241 31.823 -0.896 0.000 0.996 369 V HN -0.028 nan 8.190 nan 0.000 0.425 370 T N 3.652 118.095 114.554 -0.185 0.000 2.887 370 T HA 0.631 5.018 4.350 0.062 0.000 0.292 370 T C -0.623 174.042 174.700 -0.058 0.000 1.087 370 T CA -0.282 61.743 62.100 -0.124 0.000 1.009 370 T CB 1.482 70.306 68.868 -0.073 0.000 1.203 370 T HN 0.775 nan 8.240 nan 0.000 0.518 371 c N 1.889 120.472 118.600 -0.028 0.000 2.470 371 c HA 1.019 5.626 4.570 0.062 0.000 0.341 371 c C 0.323 174.422 174.090 0.014 0.000 1.190 371 c CA -0.746 55.601 56.329 0.031 0.000 1.904 371 c CB 0.585 43.123 42.510 0.047 0.000 2.354 371 c HN 1.088 nan 8.230 nan 0.000 0.509 372 A N 0.876 123.711 122.820 0.025 0.000 2.454 372 A HA 0.934 5.291 4.320 0.062 0.000 0.302 372 A C -0.625 176.957 177.584 -0.004 0.000 1.079 372 A CA -0.273 51.758 52.037 -0.009 0.000 0.731 372 A CB 1.341 20.321 19.000 -0.035 0.000 1.299 372 A HN 0.839 nan 8.150 nan 0.000 0.413 373 T N 0.304 114.844 114.554 -0.023 0.000 2.900 373 T HA 0.822 5.209 4.350 0.062 0.000 0.295 373 T C -0.456 174.212 174.700 -0.052 0.000 1.044 373 T CA 0.104 62.188 62.100 -0.026 0.000 0.995 373 T CB 1.818 70.676 68.868 -0.017 0.000 1.072 373 T HN 1.767 nan 8.240 nan 0.000 0.473 374 A N 0.582 123.364 122.820 -0.063 0.000 2.572 374 A HA 0.702 5.059 4.320 0.062 0.000 0.295 374 A C 0.519 178.049 177.584 -0.089 0.000 1.072 374 A CA -0.728 51.257 52.037 -0.086 0.000 0.691 374 A CB 1.345 20.278 19.000 -0.113 0.000 1.291 374 A HN 0.640 nan 8.150 nan 0.000 0.404 375 S N 0.171 115.816 115.700 -0.092 0.000 2.603 375 S HA 0.242 4.750 4.470 0.062 0.000 0.220 375 S C 0.312 174.840 174.600 -0.119 0.000 0.967 375 S CA 0.923 59.065 58.200 -0.097 0.000 0.920 375 S CB -0.106 63.045 63.200 -0.081 0.000 0.773 375 S HN 0.777 nan 8.310 nan 0.000 0.529 376 T N -0.150 114.327 114.554 -0.129 0.000 2.889 376 T HA 0.193 4.580 4.350 0.062 0.000 0.315 376 T C 0.819 175.408 174.700 -0.185 0.000 1.291 376 T CA -0.599 61.415 62.100 -0.145 0.000 1.028 376 T CB 1.783 70.583 68.868 -0.115 0.000 1.235 376 T HN -0.106 nan 8.240 nan 0.000 0.491 377 T N 1.443 115.850 114.554 -0.244 0.000 2.746 377 T HA -0.114 4.273 4.350 0.062 0.000 0.267 377 T C 1.489 175.990 174.700 -0.331 0.000 1.039 377 T CA 1.361 63.234 62.100 -0.377 0.000 1.142 377 T CB -0.207 68.180 68.868 -0.803 0.000 0.866 377 T HN 0.539 nan 8.240 nan 0.000 0.444 378 D N 1.157 121.411 120.400 -0.244 0.000 2.123 378 D HA -0.100 4.577 4.640 0.062 0.000 0.196 378 D C 1.970 178.095 176.300 -0.293 0.000 0.992 378 D CA 1.037 54.960 54.000 -0.129 0.000 0.833 378 D CB -0.432 40.392 40.800 0.040 0.000 0.954 378 D HN 0.276 nan 8.370 nan 0.000 0.455 379 D N -0.433 119.813 120.400 -0.256 0.000 2.104 379 D HA -0.115 4.562 4.640 0.062 0.000 0.194 379 D C 2.161 178.313 176.300 -0.246 0.000 0.994 379 D CA 0.598 54.440 54.000 -0.264 0.000 0.830 379 D CB -0.561 40.128 40.800 -0.184 0.000 0.959 379 D HN 0.190 nan 8.370 nan 0.000 0.452 380 c N 0.534 119.007 118.600 -0.212 0.000 2.422 380 c HA -0.094 4.513 4.570 0.062 0.000 0.279 380 c C 2.612 176.581 174.090 -0.202 0.000 1.305 380 c CA -0.027 56.187 56.329 -0.193 0.000 1.757 380 c CB -0.803 41.596 42.510 -0.184 0.000 1.962 380 c HN 0.339 nan 8.230 nan 0.000 0.499 381 I N 0.187 120.630 120.570 -0.211 0.000 2.252 381 I HA -0.119 4.088 4.170 0.062 0.000 0.245 381 I C 2.520 178.523 176.117 -0.189 0.000 1.102 381 I CA 1.533 62.737 61.300 -0.160 0.000 1.385 381 I CB -1.515 36.451 38.000 -0.057 0.000 1.064 381 I HN 0.141 nan 8.210 nan 0.000 0.414 382 V N 1.196 120.918 119.914 -0.320 0.000 2.295 382 V HA -0.255 3.902 4.120 0.062 0.000 0.246 382 V C 2.640 178.615 176.094 -0.198 0.000 1.049 382 V CA 1.430 63.536 62.300 -0.324 0.000 1.024 382 V CB -0.540 30.999 31.823 -0.474 0.000 0.648 382 V HN 0.334 nan 8.190 nan 0.000 0.447 383 L N -0.370 120.742 121.223 -0.185 0.000 2.127 383 L HA -0.167 4.210 4.340 0.062 0.000 0.211 383 L C 2.369 179.166 176.870 -0.122 0.000 1.089 383 L CA 1.122 55.878 54.840 -0.140 0.000 0.757 383 L CB -0.632 41.348 42.059 -0.132 0.000 0.899 383 L HN 0.241 nan 8.230 nan 0.000 0.434 384 V N -0.269 119.566 119.914 -0.132 0.000 2.667 384 V HA -0.195 3.962 4.120 0.062 0.000 0.252 384 V C 2.257 178.298 176.094 -0.087 0.000 1.065 384 V CA 1.106 63.337 62.300 -0.115 0.000 1.083 384 V CB -0.094 31.650 31.823 -0.133 0.000 0.692 384 V HN 0.344 nan 8.190 nan 0.000 0.468 385 L N -0.568 120.604 121.223 -0.084 0.000 2.095 385 L HA -0.071 4.306 4.340 0.062 0.000 0.204 385 L C 2.494 179.331 176.870 -0.056 0.000 1.080 385 L CA 1.376 56.181 54.840 -0.058 0.000 0.759 385 L CB -0.493 41.541 42.059 -0.042 0.000 0.914 385 L HN 0.210 nan 8.230 nan 0.000 0.439 386 K N -0.001 120.357 120.400 -0.069 0.000 2.283 386 K HA -0.034 4.324 4.320 0.062 0.000 0.202 386 K C 1.292 177.859 176.600 -0.056 0.000 1.048 386 K CA 0.861 57.111 56.287 -0.061 0.000 0.948 386 K CB -0.083 32.375 32.500 -0.071 0.000 0.742 386 K HN 0.482 nan 8.250 nan 0.000 0.458 387 G N 1.540 110.303 108.800 -0.061 0.000 2.157 387 G HA2 -0.260 3.737 3.960 0.062 0.000 0.239 387 G HA3 -0.260 3.737 3.960 0.062 0.000 0.239 387 G C 0.398 175.263 174.900 -0.058 0.000 0.982 387 G CA 0.322 45.388 45.100 -0.056 0.000 0.650 387 G HN 0.433 nan 8.290 nan 0.000 0.527 388 E N -0.027 120.133 120.200 -0.066 0.000 2.481 388 E HA 0.482 4.869 4.350 0.062 0.000 0.195 388 E C 1.143 177.703 176.600 -0.066 0.000 1.047 388 E CA 0.718 57.080 56.400 -0.063 0.000 0.867 388 E CB 0.358 30.018 29.700 -0.066 0.000 0.858 388 E HN 0.913 nan 8.360 nan 0.000 0.513 389 A N 0.165 122.938 122.820 -0.079 0.000 2.556 389 A HA 0.348 4.705 4.320 0.062 0.000 0.294 389 A C -0.593 176.931 177.584 -0.099 0.000 1.091 389 A CA -0.758 51.224 52.037 -0.091 0.000 0.704 389 A CB 1.501 20.428 19.000 -0.121 0.000 1.300 389 A HN -0.125 nan 8.150 nan 0.000 0.406 390 D N -0.149 120.186 120.400 -0.109 0.000 2.566 390 D HA 0.430 5.107 4.640 0.062 0.000 0.253 390 D C 0.795 176.980 176.300 -0.191 0.000 0.992 390 D CA 1.707 55.648 54.000 -0.098 0.000 0.940 390 D CB 0.667 41.457 40.800 -0.016 0.000 1.095 390 D HN 0.818 nan 8.370 nan 0.000 0.480 391 A N 0.089 122.679 122.820 -0.383 0.000 2.583 391 A HA 0.788 5.145 4.320 0.062 0.000 0.289 391 A C -1.660 175.234 177.584 -1.149 0.000 1.151 391 A CA -0.650 51.008 52.037 -0.633 0.000 0.695 391 A CB 1.547 20.189 19.000 -0.598 0.000 1.290 391 A HN 0.201 nan 8.150 nan 0.000 0.419 392 L N -1.763 118.870 121.223 -0.983 0.000 2.731 392 L HA 0.632 5.009 4.340 0.062 0.000 0.256 392 L C -1.354 175.403 176.870 -0.188 0.000 0.947 392 L CA -0.897 53.484 54.840 -0.764 0.000 0.914 392 L CB 1.682 43.484 42.059 -0.429 0.000 1.470 392 L HN 0.619 nan 8.230 nan 0.000 0.421 393 N N 1.718 120.488 118.700 0.117 0.000 2.472 393 N HA 0.751 5.529 4.740 0.062 0.000 0.277 393 N C -1.375 174.203 175.510 0.115 0.000 1.081 393 N CA -0.066 53.104 53.050 0.201 0.000 0.973 393 N CB 0.983 39.584 38.487 0.190 0.000 1.105 393 N HN 0.727 nan 8.380 nan 0.000 0.470 394 L N 1.037 122.336 121.223 0.126 0.000 2.327 394 L HA 0.445 4.822 4.340 0.062 0.000 0.258 394 L C -0.301 176.554 176.870 -0.025 0.000 1.024 394 L CA -1.206 53.690 54.840 0.093 0.000 0.825 394 L CB 1.922 44.061 42.059 0.133 0.000 1.386 394 L HN 0.536 nan 8.230 nan 0.000 0.417 395 D N -0.109 120.211 120.400 -0.134 0.000 2.283 395 D HA 0.273 4.950 4.640 0.062 0.000 0.248 395 D C 1.210 177.590 176.300 0.133 0.000 1.072 395 D CA 0.244 54.015 54.000 -0.381 0.000 0.929 395 D CB 1.955 42.548 40.800 -0.345 0.000 1.182 395 D HN 0.583 nan 8.370 nan 0.000 0.433 396 G N 1.960 110.955 108.800 0.325 0.000 2.505 396 G HA2 -0.296 3.701 3.960 0.062 0.000 0.220 396 G HA3 -0.296 3.701 3.960 0.062 0.000 0.220 396 G C 1.406 176.534 174.900 0.380 0.000 1.145 396 G CA 0.892 46.251 45.100 0.431 0.000 0.761 396 G HN 0.644 nan 8.290 nan 0.000 0.571 397 G N -0.382 108.554 108.800 0.227 0.000 2.442 397 G HA2 -0.187 3.810 3.960 0.062 0.000 0.219 397 G HA3 -0.187 3.810 3.960 0.062 0.000 0.219 397 G C 1.603 176.565 174.900 0.104 0.000 1.141 397 G CA 1.143 46.288 45.100 0.075 0.000 0.763 397 G HN 0.474 nan 8.290 nan 0.000 0.554 398 Y N 0.311 120.711 120.300 0.167 0.000 2.314 398 Y HA 0.194 4.782 4.550 0.064 0.000 0.294 398 Y C 2.751 178.725 175.900 0.124 0.000 1.119 398 Y CA -0.676 57.498 58.100 0.123 0.000 1.179 398 Y CB -0.221 38.280 38.460 0.068 0.000 1.025 398 Y HN 0.041 nan 8.280 nan 0.000 0.541 399 I N -0.523 120.237 120.570 0.316 0.000 2.399 399 I HA -0.362 3.845 4.170 0.062 0.000 0.254 399 I C 2.155 178.408 176.117 0.225 0.000 1.146 399 I CA 1.742 63.190 61.300 0.247 0.000 1.412 399 I CB -1.247 36.944 38.000 0.318 0.000 1.076 399 I HN 0.306 nan 8.210 nan 0.000 0.432 400 Y N 1.621 122.013 120.300 0.154 0.000 2.337 400 Y HA -0.143 4.446 4.550 0.064 0.000 0.293 400 Y C 2.627 178.502 175.900 -0.042 0.000 1.123 400 Y CA 1.657 59.828 58.100 0.118 0.000 1.201 400 Y CB -0.146 38.367 38.460 0.088 0.000 1.011 400 Y HN 0.027 nan 8.280 nan 0.000 0.545 401 T N 0.511 115.120 114.554 0.091 0.000 2.732 401 T HA -0.115 4.273 4.350 0.062 0.000 0.261 401 T C 2.125 176.733 174.700 -0.153 0.000 1.040 401 T CA 1.455 63.541 62.100 -0.023 0.000 1.145 401 T CB -0.712 68.247 68.868 0.151 0.000 0.866 401 T HN 0.448 nan 8.240 nan 0.000 0.427 402 A N 1.348 124.124 122.820 -0.073 0.000 1.933 402 A HA 0.113 4.470 4.320 0.062 0.000 0.218 402 A C 2.583 179.994 177.584 -0.288 0.000 1.175 402 A CA 1.849 53.823 52.037 -0.105 0.000 0.628 402 A CB -1.326 17.650 19.000 -0.040 0.000 0.814 402 A HN 0.513 nan 8.150 nan 0.000 0.444 403 G N -0.316 108.151 108.800 -0.556 0.000 2.422 403 G HA2 -0.212 3.785 3.960 0.062 0.000 0.218 403 G HA3 -0.212 3.785 3.960 0.062 0.000 0.218 403 G C 1.551 175.827 174.900 -1.040 0.000 1.146 403 G CA 0.919 45.338 45.100 -1.136 0.000 0.769 403 G HN 0.408 nan 8.290 nan 0.000 0.547 404 K N -0.115 119.770 120.400 -0.858 0.000 2.280 404 K HA -0.027 4.330 4.320 0.062 0.000 0.202 404 K C 1.565 178.004 176.600 -0.269 0.000 1.047 404 K CA 0.527 56.530 56.287 -0.472 0.000 0.942 404 K CB -0.347 31.899 32.500 -0.423 0.000 0.739 404 K HN 0.360 nan 8.250 nan 0.000 0.457 405 c N 0.385 118.839 118.600 -0.242 0.000 2.778 405 c HA 0.300 4.908 4.570 0.062 0.000 0.294 405 c C 1.357 175.389 174.090 -0.095 0.000 1.331 405 c CA -0.085 56.173 56.329 -0.117 0.000 1.741 405 c CB -0.680 41.808 42.510 -0.037 0.000 2.106 405 c HN 0.673 nan 8.230 nan 0.000 0.603 406 G N 1.001 109.724 108.800 -0.129 0.000 2.179 406 G HA2 -0.212 3.785 3.960 0.062 0.000 0.260 406 G HA3 -0.212 3.785 3.960 0.062 0.000 0.260 406 G C 0.117 174.981 174.900 -0.060 0.000 0.977 406 G CA -0.072 44.986 45.100 -0.071 0.000 0.641 406 G HN 0.518 nan 8.290 nan 0.000 0.533 407 L N 0.362 121.529 121.223 -0.094 0.000 2.453 407 L HA 0.630 5.008 4.340 0.062 0.000 0.261 407 L C 1.035 177.886 176.870 -0.033 0.000 1.179 407 L CA -0.341 54.462 54.840 -0.061 0.000 0.813 407 L CB 1.247 43.263 42.059 -0.071 0.000 1.110 407 L HN 0.398 nan 8.230 nan 0.000 0.466 408 V N -0.652 119.262 119.914 -0.001 0.000 2.789 408 V HA 0.588 4.745 4.120 0.062 0.000 0.311 408 V C -2.602 173.504 176.094 0.021 0.000 1.073 408 V CA -2.148 60.175 62.300 0.038 0.000 0.921 408 V CB 1.751 33.605 31.823 0.052 0.000 1.009 408 V HN 0.567 nan 8.190 nan 0.000 0.426 409 P HA 0.253 nan 4.420 nan 0.000 0.271 409 P C 0.185 177.472 177.300 -0.023 0.000 1.216 409 P CA 0.081 63.139 63.100 -0.070 0.000 0.771 409 P CB 2.035 33.599 31.700 -0.226 0.000 0.864 410 V N 3.138 123.053 119.914 0.001 0.000 2.854 410 V HA 0.214 4.371 4.120 0.062 0.000 0.236 410 V C 0.910 177.048 176.094 0.073 0.000 1.157 410 V CA 0.808 63.140 62.300 0.054 0.000 1.187 410 V CB -0.123 31.754 31.823 0.090 0.000 0.949 410 V HN 0.403 nan 8.190 nan 0.000 0.488 411 L N -0.462 120.816 121.223 0.093 0.000 2.466 411 L HA 0.842 5.219 4.340 0.062 0.000 0.258 411 L C -0.812 176.134 176.870 0.126 0.000 0.973 411 L CA -0.529 54.385 54.840 0.123 0.000 0.826 411 L CB 2.160 44.325 42.059 0.178 0.000 1.372 411 L HN 0.165 nan 8.230 nan 0.000 0.409 412 A N 1.149 124.051 122.820 0.137 0.000 2.330 412 A HA 0.705 5.062 4.320 0.062 0.000 0.329 412 A C -0.707 176.982 177.584 0.174 0.000 1.135 412 A CA -0.574 51.574 52.037 0.184 0.000 0.817 412 A CB 1.104 20.266 19.000 0.270 0.000 1.269 412 A HN 0.734 nan 8.150 nan 0.000 0.469 413 E N 0.414 120.734 120.200 0.200 0.000 2.373 413 E HA 0.233 4.620 4.350 0.062 0.000 0.263 413 E C -0.716 175.904 176.600 0.033 0.000 1.073 413 E CA -0.061 56.392 56.400 0.089 0.000 0.894 413 E CB 0.794 30.567 29.700 0.122 0.000 1.008 413 E HN 0.605 nan 8.360 nan 0.000 0.420 414 N N 0.936 119.592 118.700 -0.073 0.000 2.371 414 N HA 0.194 4.971 4.740 0.062 0.000 0.291 414 N C -0.982 174.452 175.510 -0.126 0.000 1.053 414 N CA -0.555 52.456 53.050 -0.065 0.000 0.870 414 N CB 1.513 39.969 38.487 -0.051 0.000 1.503 414 N HN 0.404 nan 8.380 nan 0.000 0.485 415 R N 0.989 121.430 120.500 -0.099 0.000 2.867 415 R HA 0.527 4.904 4.340 0.062 0.000 0.227 415 R C -0.721 175.522 176.300 -0.096 0.000 1.372 415 R CA -0.812 55.216 56.100 -0.121 0.000 1.083 415 R CB 0.472 30.698 30.300 -0.125 0.000 1.596 415 R HN 0.095 nan 8.270 nan 0.000 0.522 416 K N 0.802 121.142 120.400 -0.101 0.000 2.448 416 K HA 0.129 4.486 4.320 0.062 0.000 0.278 416 K C -0.444 176.109 176.600 -0.079 0.000 1.009 416 K CA 0.430 56.666 56.287 -0.086 0.000 0.995 416 K CB 0.899 33.342 32.500 -0.094 0.000 0.917 416 K HN 0.794 nan 8.250 nan 0.000 0.481 417 S N -0.673 114.992 115.700 -0.058 0.000 2.998 417 S HA 0.518 5.026 4.470 0.062 0.000 0.323 417 S C 0.382 174.950 174.600 -0.055 0.000 1.141 417 S CA -0.150 58.019 58.200 -0.050 0.000 0.873 417 S CB 1.573 64.771 63.200 -0.004 0.000 1.315 417 S HN 0.381 nan 8.310 nan 0.000 0.637 418 S N -0.420 115.244 115.700 -0.060 0.000 3.019 418 S HA 0.330 4.837 4.470 0.062 0.000 0.258 418 S C 0.332 174.875 174.600 -0.095 0.000 1.082 418 S CA -0.082 58.075 58.200 -0.073 0.000 0.836 418 S CB -0.431 62.718 63.200 -0.085 0.000 0.834 418 S HN 0.738 nan 8.310 nan 0.000 0.457 419 K N 1.512 121.817 120.400 -0.157 0.000 2.319 419 K HA 0.110 4.467 4.320 0.062 0.000 0.265 419 K C -0.566 175.839 176.600 -0.325 0.000 1.000 419 K CA 0.363 56.438 56.287 -0.354 0.000 0.943 419 K CB 0.022 32.183 32.500 -0.565 0.000 0.950 419 K HN 0.510 nan 8.250 nan 0.000 0.485 420 H N 1.009 120.063 119.070 -0.026 0.000 2.750 420 H HA -0.145 4.448 4.556 0.062 0.000 0.327 420 H C 0.340 175.654 175.328 -0.022 0.000 1.199 420 H CA 0.512 56.548 56.048 -0.021 0.000 1.149 420 H CB -2.081 27.670 29.762 -0.019 0.000 1.543 420 H HN 0.632 nan 8.280 nan 0.000 0.427 421 S N 0.607 116.329 115.700 0.037 0.000 2.348 421 S HA -0.188 4.319 4.470 0.062 0.000 0.221 421 S C 2.244 176.858 174.600 0.023 0.000 1.033 421 S CA 1.604 59.814 58.200 0.017 0.000 1.010 421 S CB -0.110 63.084 63.200 -0.010 0.000 0.891 421 S HN 0.771 nan 8.310 nan 0.000 0.442 422 S N 0.959 116.674 115.700 0.024 0.000 2.474 422 S HA 0.059 4.566 4.470 0.062 0.000 0.235 422 S C 0.555 175.169 174.600 0.022 0.000 0.997 422 S CA 0.125 58.336 58.200 0.018 0.000 0.949 422 S CB -0.609 62.600 63.200 0.015 0.000 0.766 422 S HN 0.203 nan 8.310 nan 0.000 0.517 423 L N 2.725 123.971 121.223 0.039 0.000 2.453 423 L HA 0.311 4.688 4.340 0.062 0.000 0.272 423 L C 0.488 177.366 176.870 0.013 0.000 1.182 423 L CA 0.195 55.050 54.840 0.026 0.000 0.858 423 L CB 0.256 42.333 42.059 0.030 0.000 1.120 423 L HN 0.196 nan 8.230 nan 0.000 0.474 424 D N 1.054 121.456 120.400 0.002 0.000 2.361 424 D HA -0.046 4.632 4.640 0.062 0.000 0.239 424 D C 0.995 177.290 176.300 -0.008 0.000 1.200 424 D CA 0.021 54.020 54.000 -0.002 0.000 0.915 424 D CB 0.978 41.778 40.800 -0.000 0.000 1.170 424 D HN 0.664 nan 8.370 nan 0.000 0.444 425 c N 1.614 120.207 118.600 -0.011 0.000 2.446 425 c HA -0.085 4.522 4.570 0.062 0.000 0.277 425 c C 2.446 176.525 174.090 -0.017 0.000 1.275 425 c CA 0.607 56.924 56.329 -0.021 0.000 1.727 425 c CB -0.901 41.590 42.510 -0.032 0.000 2.010 425 c HN 0.562 nan 8.230 nan 0.000 0.486 426 V N 1.051 120.963 119.914 -0.004 0.000 2.759 426 V HA -0.106 4.051 4.120 0.062 0.000 0.256 426 V C 2.073 178.171 176.094 0.008 0.000 1.080 426 V CA 1.763 64.068 62.300 0.009 0.000 1.101 426 V CB -0.546 31.291 31.823 0.022 0.000 0.698 426 V HN 0.599 nan 8.190 nan 0.000 0.477 427 L N -1.158 120.062 121.223 -0.005 0.000 2.556 427 L HA 0.208 4.585 4.340 0.062 0.000 0.226 427 L C 1.441 178.283 176.870 -0.047 0.000 1.089 427 L CA 0.086 54.918 54.840 -0.014 0.000 0.864 427 L CB -0.015 42.038 42.059 -0.010 0.000 1.067 427 L HN 0.129 nan 8.230 nan 0.000 0.477 428 R N 2.119 122.583 120.500 -0.060 0.000 2.537 428 R HA 0.173 4.550 4.340 0.062 0.000 0.280 428 R C -2.289 173.926 176.300 -0.143 0.000 1.058 428 R CA -1.467 54.556 56.100 -0.128 0.000 1.057 428 R CB 0.579 30.834 30.300 -0.076 0.000 0.973 428 R HN -0.141 nan 8.270 nan 0.000 0.438 429 P HA 0.005 nan 4.420 nan 0.000 0.269 429 P C -0.810 176.442 177.300 -0.081 0.000 1.215 429 P CA -0.006 62.995 63.100 -0.165 0.000 0.780 429 P CB 0.616 32.170 31.700 -0.244 0.000 0.898 430 T N -2.061 112.483 114.554 -0.017 0.000 2.869 430 T HA 0.233 4.620 4.350 0.062 0.000 0.295 430 T C 0.771 175.469 174.700 -0.003 0.000 0.987 430 T CA -0.398 61.710 62.100 0.014 0.000 1.109 430 T CB 0.791 69.700 68.868 0.068 0.000 0.932 430 T HN 0.318 nan 8.240 nan 0.000 0.518 431 E N 1.662 121.864 120.200 0.003 0.000 2.442 431 E HA 0.349 4.736 4.350 0.062 0.000 0.195 431 E C 1.205 177.775 176.600 -0.050 0.000 1.030 431 E CA 0.471 56.864 56.400 -0.012 0.000 0.869 431 E CB -0.188 29.507 29.700 -0.008 0.000 0.857 431 E HN 1.150 nan 8.360 nan 0.000 0.505 432 G N 0.288 109.065 108.800 -0.038 0.000 2.829 432 G HA2 -0.262 3.736 3.960 0.062 0.000 0.628 432 G HA3 -0.262 3.736 3.960 0.062 0.000 0.628 432 G C -0.776 174.103 174.900 -0.034 0.000 1.412 432 G CA -0.242 44.802 45.100 -0.092 0.000 0.864 432 G HN 0.230 nan 8.290 nan 0.000 0.544 433 Y N -2.346 117.878 120.300 -0.127 0.000 2.602 433 Y HA 0.821 5.405 4.550 0.057 0.000 0.342 433 Y C -0.029 175.772 175.900 -0.165 0.000 1.029 433 Y CA -1.997 56.013 58.100 -0.150 0.000 1.080 433 Y CB 1.334 39.700 38.460 -0.156 0.000 1.284 433 Y HN 0.582 nan 8.280 nan 0.000 0.485 434 L N 3.166 124.429 121.223 0.066 0.000 2.257 434 L HA 0.675 5.052 4.340 0.062 0.000 0.290 434 L C 0.057 176.994 176.870 0.112 0.000 1.044 434 L CA -1.037 53.782 54.840 -0.034 0.000 0.810 434 L CB 1.152 43.155 42.059 -0.093 0.000 1.193 434 L HN 0.923 nan 8.230 nan 0.000 0.425 435 A N 4.669 127.547 122.820 0.097 0.000 2.320 435 A HA 0.637 4.994 4.320 0.062 0.000 0.287 435 A C -0.133 177.562 177.584 0.185 0.000 1.181 435 A CA -0.392 51.753 52.037 0.180 0.000 0.831 435 A CB 0.759 19.838 19.000 0.133 0.000 1.102 435 A HN 0.577 nan 8.150 nan 0.000 0.513 436 V N -1.020 119.019 119.914 0.209 0.000 3.141 436 V HA 0.976 5.133 4.120 0.062 0.000 0.312 436 V C -0.116 176.129 176.094 0.252 0.000 1.157 436 V CA -0.544 61.877 62.300 0.202 0.000 1.041 436 V CB 1.560 33.475 31.823 0.153 0.000 1.071 436 V HN 1.679 nan 8.190 nan 0.000 0.441 437 A N 1.478 124.436 122.820 0.231 0.000 2.319 437 A HA 0.878 5.235 4.320 0.062 0.000 0.310 437 A C -0.710 176.922 177.584 0.081 0.000 1.152 437 A CA -0.599 51.536 52.037 0.163 0.000 0.783 437 A CB 1.287 20.513 19.000 0.377 0.000 1.184 437 A HN 1.348 nan 8.150 nan 0.000 0.474 438 V N 2.562 122.472 119.914 -0.005 0.000 2.815 438 V HA 0.793 4.950 4.120 0.062 0.000 0.314 438 V C 0.175 176.293 176.094 0.041 0.000 1.064 438 V CA -0.366 61.973 62.300 0.065 0.000 0.952 438 V CB 1.493 33.382 31.823 0.111 0.000 1.020 438 V HN 1.268 nan 8.190 nan 0.000 0.439 439 V N -0.139 119.853 119.914 0.130 0.000 3.202 439 V HA 0.719 4.876 4.120 0.062 0.000 0.306 439 V C -0.975 175.227 176.094 0.179 0.000 1.283 439 V CA -1.195 61.165 62.300 0.101 0.000 1.065 439 V CB 2.277 34.128 31.823 0.046 0.000 1.079 439 V HN 0.631 nan 8.190 nan 0.000 0.448 440 K N 1.184 121.626 120.400 0.070 0.000 2.218 440 K HA 0.344 4.702 4.320 0.062 0.000 0.276 440 K C 0.761 177.324 176.600 -0.062 0.000 1.022 440 K CA -0.179 56.081 56.287 -0.045 0.000 0.946 440 K CB 1.599 34.043 32.500 -0.092 0.000 1.000 440 K HN 0.889 nan 8.250 nan 0.000 0.468 441 K N 1.994 122.316 120.400 -0.130 0.000 2.097 441 K HA -0.125 4.232 4.320 0.062 0.000 0.206 441 K C 1.543 178.100 176.600 -0.070 0.000 1.049 441 K CA 1.440 57.678 56.287 -0.081 0.000 0.933 441 K CB 0.033 32.471 32.500 -0.104 0.000 0.717 441 K HN 0.611 nan 8.250 nan 0.000 0.442 442 A N 1.349 124.111 122.820 -0.096 0.000 2.070 442 A HA -0.133 4.225 4.320 0.062 0.000 0.220 442 A C 1.297 178.852 177.584 -0.049 0.000 1.159 442 A CA 1.031 53.024 52.037 -0.072 0.000 0.656 442 A CB -0.419 18.530 19.000 -0.085 0.000 0.800 442 A HN 0.325 nan 8.150 nan 0.000 0.453 443 N N 1.672 120.345 118.700 -0.044 0.000 3.254 443 N HA 0.056 4.833 4.740 0.062 0.000 0.308 443 N C -0.677 174.825 175.510 -0.014 0.000 1.281 443 N CA 0.040 53.074 53.050 -0.028 0.000 1.212 443 N CB -0.307 38.165 38.487 -0.025 0.000 1.478 443 N HN 0.569 nan 8.380 nan 0.000 0.548 444 E N -0.847 119.344 120.200 -0.015 0.000 2.436 444 E HA 0.137 4.524 4.350 0.062 0.000 0.262 444 E C 1.155 177.756 176.600 0.002 0.000 1.063 444 E CA 0.607 57.004 56.400 -0.005 0.000 0.944 444 E CB 0.379 30.073 29.700 -0.008 0.000 0.950 444 E HN 0.456 nan 8.360 nan 0.000 0.444 445 G N 1.262 110.068 108.800 0.010 0.000 2.245 445 G HA2 -0.301 3.696 3.960 0.062 0.000 0.264 445 G HA3 -0.301 3.696 3.960 0.062 0.000 0.264 445 G C -0.009 174.903 174.900 0.021 0.000 0.985 445 G CA 0.311 45.420 45.100 0.015 0.000 0.625 445 G HN 0.383 nan 8.290 nan 0.000 0.536 446 L N 3.028 124.265 121.223 0.022 0.000 2.325 446 L HA 0.689 5.066 4.340 0.062 0.000 0.284 446 L C 0.863 177.768 176.870 0.058 0.000 1.089 446 L CA 0.574 55.431 54.840 0.029 0.000 0.836 446 L CB 0.431 42.501 42.059 0.019 0.000 1.184 446 L HN 0.569 nan 8.230 nan 0.000 0.444 447 T N 0.862 115.460 114.554 0.072 0.000 2.773 447 T HA 0.189 4.576 4.350 0.062 0.000 0.278 447 T C 0.758 175.555 174.700 0.162 0.000 1.011 447 T CA -0.541 61.636 62.100 0.129 0.000 1.014 447 T CB 0.373 69.319 68.868 0.129 0.000 1.293 447 T HN 0.665 nan 8.240 nan 0.000 0.554 448 W N 1.234 122.590 121.300 0.093 0.000 2.374 448 W HA -0.127 4.555 4.660 0.037 0.000 0.288 448 W C 1.205 177.803 176.519 0.131 0.000 1.218 448 W CA 1.669 59.089 57.345 0.125 0.000 1.245 448 W CB -0.497 29.020 29.460 0.096 0.000 1.126 448 W HN 0.788 nan 8.180 nan 0.000 0.545 449 N N -0.221 118.566 118.700 0.146 0.000 2.515 449 N HA -0.115 4.663 4.740 0.062 0.000 0.185 449 N C 0.895 176.408 175.510 0.005 0.000 1.109 449 N CA 1.021 54.117 53.050 0.078 0.000 0.903 449 N CB -0.050 38.510 38.487 0.120 0.000 0.969 449 N HN -0.045 nan 8.380 nan 0.000 0.450 450 S N -0.541 115.152 115.700 -0.013 0.000 2.711 450 S HA 0.287 4.794 4.470 0.062 0.000 0.247 450 S C 0.840 175.409 174.600 -0.052 0.000 1.079 450 S CA -0.529 57.653 58.200 -0.030 0.000 1.050 450 S CB -0.261 62.936 63.200 -0.005 0.000 0.885 450 S HN 0.144 nan 8.310 nan 0.000 0.498 451 L N 0.500 121.677 121.223 -0.077 0.000 2.341 451 L HA 0.256 4.634 4.340 0.062 0.000 0.214 451 L C 1.423 178.157 176.870 -0.227 0.000 1.115 451 L CA 0.348 55.187 54.840 -0.002 0.000 0.820 451 L CB -0.116 41.997 42.059 0.090 0.000 0.944 451 L HN 0.347 nan 8.230 nan 0.000 0.452 452 K N 1.066 121.135 120.400 -0.551 0.000 2.489 452 K HA -0.120 4.237 4.320 0.062 0.000 0.278 452 K C -0.017 176.281 176.600 -0.503 0.000 1.000 452 K CA 0.420 56.077 56.287 -1.051 0.000 1.012 452 K CB 0.348 32.387 32.500 -0.769 0.000 0.903 452 K HN 0.086 nan 8.250 nan 0.000 0.485 453 D N 1.052 121.168 120.400 -0.473 0.000 3.059 453 D HA -0.172 4.505 4.640 0.062 0.000 0.220 453 D C -0.339 175.957 176.300 -0.006 0.000 1.169 453 D CA 1.166 55.071 54.000 -0.158 0.000 0.902 453 D CB -0.353 40.363 40.800 -0.140 0.000 1.116 453 D HN 0.471 nan 8.370 nan 0.000 0.417 454 K N 0.240 120.704 120.400 0.106 0.000 2.399 454 K HA 0.471 4.828 4.320 0.062 0.000 0.247 454 K C 0.763 177.465 176.600 0.170 0.000 1.036 454 K CA -0.380 55.989 56.287 0.136 0.000 0.977 454 K CB 0.910 33.495 32.500 0.143 0.000 1.272 454 K HN -0.042 nan 8.250 nan 0.000 0.501 455 K N 1.086 121.480 120.400 -0.010 0.000 2.307 455 K HA 0.255 4.612 4.320 0.062 0.000 0.263 455 K C -0.385 176.016 176.600 -0.332 0.000 0.973 455 K CA -0.409 55.808 56.287 -0.117 0.000 0.846 455 K CB 1.505 33.960 32.500 -0.075 0.000 1.100 455 K HN 0.635 nan 8.250 nan 0.000 0.438 456 S N 0.558 115.947 115.700 -0.517 0.000 2.621 456 S HA 0.551 5.058 4.470 0.062 0.000 0.302 456 S C -0.384 174.017 174.600 -0.332 0.000 1.093 456 S CA -0.825 56.994 58.200 -0.634 0.000 1.017 456 S CB 1.155 63.679 63.200 -1.127 0.000 1.077 456 S HN 0.600 nan 8.310 nan 0.000 0.517 457 c N 3.042 121.407 118.600 -0.391 0.000 2.344 457 c HA 0.580 5.187 4.570 0.062 0.000 0.326 457 c C -0.257 173.754 174.090 -0.130 0.000 1.201 457 c CA -0.637 55.577 56.329 -0.193 0.000 1.410 457 c CB -0.831 41.547 42.510 -0.219 0.000 2.070 457 c HN 0.872 nan 8.230 nan 0.000 0.445 458 H N 1.267 120.466 119.070 0.215 0.000 2.499 458 H HA 0.269 4.864 4.556 0.066 0.000 0.340 458 H C 1.106 176.534 175.328 0.167 0.000 1.148 458 H CA -0.007 56.222 56.048 0.302 0.000 1.215 458 H CB 1.880 31.886 29.762 0.407 0.000 1.529 458 H HN 0.676 nan 8.280 nan 0.000 0.510 459 T N 0.081 114.765 114.554 0.216 0.000 2.708 459 T HA 0.158 4.545 4.350 0.062 0.000 0.266 459 T C 0.814 175.465 174.700 -0.082 0.000 1.037 459 T CA 0.703 62.786 62.100 -0.029 0.000 1.146 459 T CB 0.188 68.947 68.868 -0.181 0.000 0.865 459 T HN 0.741 nan 8.240 nan 0.000 0.435 460 A N -0.260 122.591 122.820 0.053 0.000 2.594 460 A HA 0.525 4.882 4.320 0.062 0.000 0.301 460 A C -0.658 176.911 177.584 -0.024 0.000 1.022 460 A CA -0.886 51.191 52.037 0.067 0.000 0.738 460 A CB 0.539 19.627 19.000 0.147 0.000 1.263 460 A HN 0.306 nan 8.150 nan 0.000 0.409 461 V N 2.654 122.423 119.914 -0.242 0.000 2.814 461 V HA 0.215 4.373 4.120 0.062 0.000 0.307 461 V C 1.000 176.842 176.094 -0.421 0.000 1.089 461 V CA 1.996 63.846 62.300 -0.749 0.000 1.212 461 V CB 0.430 31.744 31.823 -0.847 0.000 0.912 461 V HN 1.122 nan 8.190 nan 0.000 0.497 462 D N 1.154 121.272 120.400 -0.469 0.000 2.911 462 D HA -0.143 4.534 4.640 0.062 0.000 0.199 462 D C 0.566 176.707 176.300 -0.266 0.000 1.041 462 D CA 1.158 55.034 54.000 -0.206 0.000 1.013 462 D CB -0.484 40.240 40.800 -0.126 0.000 1.093 462 D HN 0.713 nan 8.370 nan 0.000 0.431 463 R N -0.052 120.347 120.500 -0.169 0.000 2.532 463 R HA 0.481 4.859 4.340 0.062 0.000 0.272 463 R C 1.593 177.940 176.300 0.078 0.000 1.032 463 R CA -0.140 55.856 56.100 -0.174 0.000 1.089 463 R CB 0.622 30.822 30.300 -0.167 0.000 1.098 463 R HN -0.107 nan 8.270 nan 0.000 0.526 464 T N 1.142 115.786 114.554 0.148 0.000 2.595 464 T HA -0.217 4.170 4.350 0.062 0.000 0.264 464 T C 1.716 176.534 174.700 0.196 0.000 1.058 464 T CA 2.045 64.276 62.100 0.217 0.000 1.166 464 T CB -0.180 68.797 68.868 0.181 0.000 0.863 464 T HN 0.741 nan 8.240 nan 0.000 0.415 465 A N 0.664 123.662 122.820 0.296 0.000 2.021 465 A HA 0.359 4.716 4.320 0.062 0.000 0.216 465 A C 2.462 180.222 177.584 0.294 0.000 1.163 465 A CA 1.354 53.579 52.037 0.314 0.000 0.676 465 A CB -0.789 18.502 19.000 0.484 0.000 0.818 465 A HN 0.521 nan 8.150 nan 0.000 0.453 466 G N -2.466 106.496 108.800 0.270 0.000 2.539 466 G HA2 0.017 4.014 3.960 0.062 0.000 0.215 466 G HA3 0.017 4.014 3.960 0.062 0.000 0.215 466 G C 1.248 176.387 174.900 0.398 0.000 1.141 466 G CA 0.758 46.056 45.100 0.329 0.000 0.806 466 G HN 0.569 nan 8.290 nan 0.000 0.533 467 W N 0.033 121.350 121.300 0.027 0.000 4.386 467 W HA 0.073 4.772 4.660 0.066 0.000 0.195 467 W C 1.664 178.107 176.519 -0.127 0.000 1.368 467 W CA 0.170 57.464 57.345 -0.085 0.000 2.422 467 W CB -0.288 29.088 29.460 -0.140 0.000 1.149 467 W HN 0.038 nan 8.180 nan 0.000 0.805 468 N N 1.671 120.442 118.700 0.120 0.000 2.049 468 N HA -0.249 4.529 4.740 0.062 0.000 0.198 468 N C 1.398 176.874 175.510 -0.057 0.000 1.030 468 N CA 2.645 55.705 53.050 0.016 0.000 0.870 468 N CB -0.914 37.653 38.487 0.134 0.000 1.045 468 N HN 0.135 nan 8.380 nan 0.000 0.434 469 I N 1.654 122.229 120.570 0.008 0.000 2.133 469 I HA -0.155 4.052 4.170 0.062 0.000 0.238 469 I C -0.725 175.331 176.117 -0.102 0.000 1.074 469 I CA 1.258 62.546 61.300 -0.019 0.000 1.342 469 I CB -1.288 36.716 38.000 0.006 0.000 1.053 469 I HN 0.191 nan 8.210 nan 0.000 0.404 470 P HA -0.183 nan 4.420 nan 0.000 0.215 470 P C 1.759 178.861 177.300 -0.330 0.000 1.157 470 P CA 1.809 64.759 63.100 -0.249 0.000 0.868 470 P CB -0.137 31.107 31.700 -0.759 0.000 0.788 471 M N -0.792 118.468 119.600 -0.567 0.000 2.296 471 M HA 0.030 4.547 4.480 0.062 0.000 0.265 471 M C 2.403 178.454 176.300 -0.415 0.000 1.064 471 M CA 1.453 56.350 55.300 -0.673 0.000 1.109 471 M CB -2.250 29.584 32.600 -1.277 0.000 1.396 471 M HN 0.004 nan 8.290 nan 0.000 0.430 472 G N 0.406 109.026 108.800 -0.299 0.000 2.404 472 G HA2 -0.102 3.895 3.960 0.062 0.000 0.215 472 G HA3 -0.102 3.895 3.960 0.062 0.000 0.215 472 G C 1.700 176.534 174.900 -0.110 0.000 1.174 472 G CA 0.303 45.303 45.100 -0.166 0.000 0.780 472 G HN 0.399 nan 8.290 nan 0.000 0.537 473 L N 0.142 121.315 121.223 -0.084 0.000 2.017 473 L HA -0.021 4.356 4.340 0.062 0.000 0.208 473 L C 2.851 179.722 176.870 0.001 0.000 1.073 473 L CA 0.782 55.614 54.840 -0.014 0.000 0.745 473 L CB -0.405 41.674 42.059 0.032 0.000 0.894 473 L HN 0.165 nan 8.230 nan 0.000 0.432 474 I N -0.872 119.648 120.570 -0.084 0.000 2.226 474 I HA -0.270 3.937 4.170 0.062 0.000 0.245 474 I C 2.453 178.427 176.117 -0.239 0.000 1.100 474 I CA 1.031 62.162 61.300 -0.281 0.000 1.374 474 I CB -0.225 37.361 38.000 -0.691 0.000 1.057 474 I HN 0.031 nan 8.210 nan 0.000 0.413 475 V N 0.887 120.701 119.914 -0.166 0.000 2.307 475 V HA -0.273 3.884 4.120 0.062 0.000 0.245 475 V C 2.181 178.250 176.094 -0.042 0.000 1.045 475 V CA 1.919 64.176 62.300 -0.072 0.000 1.024 475 V CB -0.804 31.014 31.823 -0.007 0.000 0.651 475 V HN 0.420 nan 8.190 nan 0.000 0.449 476 N N 0.263 118.941 118.700 -0.037 0.000 2.021 476 N HA -0.254 4.524 4.740 0.062 0.000 0.198 476 N C 1.929 177.437 175.510 -0.003 0.000 1.041 476 N CA 1.970 55.010 53.050 -0.016 0.000 0.862 476 N CB -0.454 38.025 38.487 -0.013 0.000 1.048 476 N HN 0.550 nan 8.380 nan 0.000 0.427 477 Q N -1.074 118.729 119.800 0.005 0.000 2.135 477 Q HA -0.101 4.276 4.340 0.062 0.000 0.204 477 Q C 1.531 177.544 176.000 0.023 0.000 0.981 477 Q CA 1.776 57.599 55.803 0.034 0.000 0.856 477 Q CB -0.132 28.660 28.738 0.089 0.000 0.902 477 Q HN 0.626 nan 8.270 nan 0.000 0.425 478 T N -4.226 110.325 114.554 -0.005 0.000 3.086 478 T HA 0.245 4.632 4.350 0.062 0.000 0.250 478 T C 1.189 175.895 174.700 0.010 0.000 1.074 478 T CA 0.325 62.433 62.100 0.014 0.000 0.988 478 T CB 0.457 69.337 68.868 0.020 0.000 0.988 478 T HN 0.370 nan 8.240 nan 0.000 0.530 479 G N 0.859 109.661 108.800 0.003 0.000 2.341 479 G HA2 -0.194 3.803 3.960 0.062 0.000 0.292 479 G HA3 -0.194 3.803 3.960 0.062 0.000 0.292 479 G C 0.004 174.907 174.900 0.004 0.000 1.021 479 G CA 0.529 45.631 45.100 0.004 0.000 0.905 479 G HN 1.133 nan 8.290 nan 0.000 0.508 480 S N -2.284 113.417 115.700 0.002 0.000 2.540 480 S HA 0.473 4.980 4.470 0.062 0.000 0.275 480 S C 0.851 175.451 174.600 -0.001 0.000 1.123 480 S CA 0.059 58.258 58.200 -0.001 0.000 0.907 480 S CB 1.228 64.430 63.200 0.002 0.000 1.081 480 S HN 0.586 nan 8.310 nan 0.000 0.476 481 c N 3.415 122.002 118.600 -0.022 0.000 2.626 481 c HA 0.415 5.022 4.570 0.062 0.000 0.266 481 c C 1.923 175.883 174.090 -0.217 0.000 1.317 481 c CA 0.445 56.745 56.329 -0.049 0.000 1.716 481 c CB -1.619 40.858 42.510 -0.054 0.000 1.819 481 c HN 0.867 nan 8.230 nan 0.000 0.578 482 A N 0.946 123.678 122.820 -0.147 0.000 2.810 482 A HA 0.222 4.579 4.320 0.062 0.000 0.247 482 A C 1.089 178.598 177.584 -0.125 0.000 1.576 482 A CA -0.245 51.682 52.037 -0.183 0.000 1.294 482 A CB -1.255 17.701 19.000 -0.073 0.000 0.976 482 A HN 0.764 nan 8.150 nan 0.000 0.631 483 F N -0.189 119.768 119.950 0.012 0.000 2.664 483 F HA -0.101 4.464 4.527 0.063 0.000 0.297 483 F C 1.421 177.271 175.800 0.084 0.000 1.164 483 F CA 0.584 58.573 58.000 -0.017 0.000 1.472 483 F CB -0.208 38.719 39.000 -0.121 0.000 1.108 483 F HN 0.454 nan 8.300 nan 0.000 0.596 484 D N 0.730 121.166 120.400 0.060 0.000 2.349 484 D HA -0.105 4.572 4.640 0.062 0.000 0.215 484 D C 0.846 177.249 176.300 0.173 0.000 1.016 484 D CA 0.509 54.630 54.000 0.202 0.000 0.870 484 D CB -0.347 40.475 40.800 0.036 0.000 0.917 484 D HN 0.599 nan 8.370 nan 0.000 0.524 485 E N -1.125 119.153 120.200 0.129 0.000 2.630 485 E HA 0.110 4.498 4.350 0.062 0.000 0.218 485 E C 0.664 177.325 176.600 0.102 0.000 0.977 485 E CA -0.448 56.012 56.400 0.100 0.000 1.038 485 E CB 0.141 29.865 29.700 0.041 0.000 1.051 485 E HN 0.079 nan 8.360 nan 0.000 0.487 486 F N 0.897 120.822 119.950 -0.041 0.000 2.084 486 F HA 0.037 4.597 4.527 0.056 0.000 0.296 486 F C 0.456 176.105 175.800 -0.252 0.000 1.111 486 F CA 0.973 58.843 58.000 -0.216 0.000 1.224 486 F CB 0.263 39.020 39.000 -0.405 0.000 0.991 486 F HN -0.188 nan 8.300 nan 0.000 0.471 487 F N 0.217 120.269 119.950 0.170 0.000 2.378 487 F HA 0.226 4.786 4.527 0.055 0.000 0.325 487 F C 1.786 177.608 175.800 0.038 0.000 1.097 487 F CA -0.275 57.762 58.000 0.062 0.000 1.079 487 F CB 0.932 40.075 39.000 0.238 0.000 1.240 487 F HN -0.079 nan 8.300 nan 0.000 0.519 488 S N 0.273 116.114 115.700 0.234 0.000 2.362 488 S HA 0.064 4.571 4.470 0.062 0.000 0.221 488 S C 0.153 174.843 174.600 0.150 0.000 1.032 488 S CA 0.452 58.728 58.200 0.127 0.000 0.973 488 S CB -0.180 63.063 63.200 0.071 0.000 0.849 488 S HN 0.700 nan 8.310 nan 0.000 0.465 489 Q N -0.424 119.474 119.800 0.164 0.000 2.418 489 Q HA 0.742 5.120 4.340 0.062 0.000 0.282 489 Q C -1.560 174.521 176.000 0.134 0.000 1.044 489 Q CA -0.595 55.291 55.803 0.139 0.000 0.813 489 Q CB 2.552 31.339 28.738 0.082 0.000 1.428 489 Q HN 0.301 nan 8.270 nan 0.000 0.402 490 S N -0.124 115.671 115.700 0.159 0.000 2.705 490 S HA 0.604 5.111 4.470 0.062 0.000 0.280 490 S C -1.648 173.057 174.600 0.176 0.000 1.174 490 S CA -0.652 57.651 58.200 0.170 0.000 0.823 490 S CB 1.753 65.156 63.200 0.338 0.000 1.162 490 S HN 0.716 nan 8.310 nan 0.000 0.487 491 c N 2.129 120.858 118.600 0.216 0.000 2.801 491 c HA 0.803 5.410 4.570 0.062 0.000 0.296 491 c C -0.386 173.876 174.090 0.287 0.000 1.054 491 c CA -0.202 56.252 56.329 0.209 0.000 1.442 491 c CB -1.222 41.393 42.510 0.174 0.000 1.860 491 c HN 0.893 nan 8.230 nan 0.000 0.459 492 A N 6.948 129.919 122.820 0.253 0.000 2.802 492 A HA 0.661 5.018 4.320 0.062 0.000 0.344 492 A C -2.726 174.903 177.584 0.076 0.000 1.215 492 A CA -1.168 50.990 52.037 0.203 0.000 0.821 492 A CB 0.126 19.217 19.000 0.151 0.000 1.099 492 A HN 0.665 nan 8.150 nan 0.000 0.479 493 P HA 0.169 nan 4.420 nan 0.000 0.257 493 P C 1.206 178.536 177.300 0.050 0.000 1.162 493 P CA 2.385 65.566 63.100 0.136 0.000 0.762 493 P CB 0.595 32.475 31.700 0.301 0.000 0.753 494 G N 1.804 110.614 108.800 0.016 0.000 2.231 494 G HA2 -0.065 3.932 3.960 0.062 0.000 0.206 494 G HA3 -0.065 3.932 3.960 0.062 0.000 0.206 494 G C 0.383 175.244 174.900 -0.065 0.000 0.996 494 G CA -0.021 45.063 45.100 -0.027 0.000 0.645 494 G HN 0.815 nan 8.290 nan 0.000 0.498 495 A N 0.129 122.907 122.820 -0.070 0.000 2.246 495 A HA 0.603 4.960 4.320 0.062 0.000 0.291 495 A C 0.281 177.871 177.584 0.010 0.000 1.103 495 A CA 0.539 52.550 52.037 -0.044 0.000 0.844 495 A CB 0.285 19.269 19.000 -0.026 0.000 1.136 495 A HN 0.572 nan 8.150 nan 0.000 0.500 496 D N 0.064 120.482 120.400 0.031 0.000 2.472 496 D HA 0.147 4.824 4.640 0.062 0.000 0.248 496 D C -1.685 174.641 176.300 0.043 0.000 1.174 496 D CA -1.166 52.855 54.000 0.036 0.000 0.883 496 D CB 0.740 41.566 40.800 0.043 0.000 1.149 496 D HN 0.068 nan 8.370 nan 0.000 0.488 497 P HA -0.162 nan 4.420 nan 0.000 0.218 497 P C 0.439 177.765 177.300 0.044 0.000 1.146 497 P CA 1.595 64.718 63.100 0.038 0.000 0.813 497 P CB 0.005 31.721 31.700 0.027 0.000 0.778 498 K N -1.075 119.350 120.400 0.041 0.000 2.397 498 K HA 0.214 4.571 4.320 0.062 0.000 0.202 498 K C 0.277 176.908 176.600 0.051 0.000 1.022 498 K CA -0.163 56.149 56.287 0.042 0.000 1.141 498 K CB 0.054 32.573 32.500 0.032 0.000 0.857 498 K HN 0.059 nan 8.250 nan 0.000 0.514 499 S N 0.060 115.797 115.700 0.063 0.000 2.681 499 S HA 0.346 4.854 4.470 0.062 0.000 0.299 499 S C 0.857 175.515 174.600 0.097 0.000 1.113 499 S CA -0.894 57.352 58.200 0.077 0.000 1.013 499 S CB 2.162 65.413 63.200 0.086 0.000 1.076 499 S HN 0.221 nan 8.310 nan 0.000 0.534 500 R N 0.097 120.664 120.500 0.112 0.000 2.119 500 R HA -0.043 4.334 4.340 0.062 0.000 0.246 500 R C 1.856 178.255 176.300 0.165 0.000 1.146 500 R CA 1.973 58.153 56.100 0.133 0.000 0.962 500 R CB -1.029 29.361 30.300 0.149 0.000 0.863 500 R HN 0.691 nan 8.270 nan 0.000 0.442 501 L N -0.591 120.749 121.223 0.195 0.000 2.556 501 L HA -0.239 4.138 4.340 0.062 0.000 0.230 501 L C 1.402 178.377 176.870 0.175 0.000 1.163 501 L CA 0.538 55.514 54.840 0.226 0.000 0.819 501 L CB -0.156 42.048 42.059 0.241 0.000 0.939 501 L HN 0.397 nan 8.230 nan 0.000 0.452 502 c N -2.061 116.621 118.600 0.137 0.000 3.559 502 c HA 0.322 4.930 4.570 0.062 0.000 0.314 502 c C 2.700 176.857 174.090 0.111 0.000 1.419 502 c CA -0.206 56.194 56.329 0.118 0.000 1.775 502 c CB -0.112 42.450 42.510 0.088 0.000 2.430 502 c HN 0.557 nan 8.230 nan 0.000 0.686 503 A N 1.284 124.169 122.820 0.108 0.000 1.927 503 A HA -0.191 4.166 4.320 0.062 0.000 0.220 503 A C 1.826 179.465 177.584 0.092 0.000 1.185 503 A CA 1.811 53.903 52.037 0.091 0.000 0.639 503 A CB -0.517 18.536 19.000 0.087 0.000 0.820 503 A HN 0.638 nan 8.150 nan 0.000 0.451 504 L N -0.907 120.378 121.223 0.103 0.000 2.567 504 L HA 0.048 4.425 4.340 0.062 0.000 0.225 504 L C 0.339 177.324 176.870 0.191 0.000 1.119 504 L CA -0.638 54.263 54.840 0.102 0.000 0.871 504 L CB -0.334 41.747 42.059 0.036 0.000 1.036 504 L HN 0.282 nan 8.230 nan 0.000 0.459 505 c N 1.062 119.779 118.600 0.195 0.000 2.637 505 c HA 0.276 4.883 4.570 0.062 0.000 0.418 505 c C 1.742 175.924 174.090 0.153 0.000 1.319 505 c CA -0.187 56.287 56.329 0.242 0.000 1.949 505 c CB 0.701 43.311 42.510 0.166 0.000 2.639 505 c HN 0.525 nan 8.230 nan 0.000 0.594 506 A N 2.908 125.768 122.820 0.066 0.000 2.308 506 A HA 0.522 4.879 4.320 0.062 0.000 0.217 506 A C 1.268 178.800 177.584 -0.086 0.000 1.216 506 A CA 0.833 52.839 52.037 -0.052 0.000 0.864 506 A CB -0.862 18.016 19.000 -0.202 0.000 0.902 506 A HN 1.884 nan 8.150 nan 0.000 0.499 507 G N 0.869 109.630 108.800 -0.066 0.000 2.692 507 G HA2 -0.195 3.802 3.960 0.062 0.000 0.248 507 G HA3 -0.195 3.802 3.960 0.062 0.000 0.248 507 G C -0.129 174.716 174.900 -0.092 0.000 1.340 507 G CA 0.136 45.203 45.100 -0.056 0.000 0.896 507 G HN 0.958 nan 8.290 nan 0.000 0.570 508 D N -0.612 119.749 120.400 -0.066 0.000 2.478 508 D HA 0.326 5.003 4.640 0.062 0.000 0.274 508 D C 1.469 177.733 176.300 -0.061 0.000 1.234 508 D CA 0.424 54.384 54.000 -0.067 0.000 1.069 508 D CB -0.119 40.654 40.800 -0.046 0.000 1.113 508 D HN 0.577 nan 8.370 nan 0.000 0.571 509 D N -1.590 118.782 120.400 -0.047 0.000 2.411 509 D HA -0.201 4.476 4.640 0.062 0.000 0.226 509 D C 1.041 177.327 176.300 -0.024 0.000 0.988 509 D CA 1.136 55.116 54.000 -0.034 0.000 0.938 509 D CB -0.186 40.603 40.800 -0.019 0.000 0.883 509 D HN 0.482 nan 8.370 nan 0.000 0.525 510 Q N -1.503 118.282 119.800 -0.024 0.000 2.211 510 Q HA 0.261 4.639 4.340 0.062 0.000 0.242 510 Q C 0.982 176.972 176.000 -0.017 0.000 0.825 510 Q CA 0.446 56.239 55.803 -0.016 0.000 0.951 510 Q CB 1.313 30.043 28.738 -0.013 0.000 1.130 510 Q HN 0.456 nan 8.270 nan 0.000 0.496 511 G N 1.167 109.953 108.800 -0.024 0.000 2.176 511 G HA2 -0.218 3.779 3.960 0.062 0.000 0.232 511 G HA3 -0.218 3.779 3.960 0.062 0.000 0.232 511 G C 0.136 175.026 174.900 -0.017 0.000 0.986 511 G CA -0.123 44.965 45.100 -0.020 0.000 0.643 511 G HN 0.184 nan 8.290 nan 0.000 0.522 512 L N 0.261 121.472 121.223 -0.019 0.000 2.439 512 L HA 0.501 4.878 4.340 0.062 0.000 0.261 512 L C 0.837 177.693 176.870 -0.023 0.000 1.153 512 L CA 0.046 54.875 54.840 -0.018 0.000 0.808 512 L CB 0.531 42.580 42.059 -0.018 0.000 1.126 512 L HN 0.088 nan 8.230 nan 0.000 0.460 513 D N 0.306 120.694 120.400 -0.020 0.000 2.870 513 D HA -0.173 4.504 4.640 0.062 0.000 0.228 513 D C 0.255 176.545 176.300 -0.017 0.000 1.147 513 D CA 0.917 54.903 54.000 -0.024 0.000 0.757 513 D CB -0.653 40.126 40.800 -0.036 0.000 1.091 513 D HN 0.493 nan 8.370 nan 0.000 0.429 514 K N -0.128 120.268 120.400 -0.006 0.000 2.447 514 K HA 0.191 4.548 4.320 0.062 0.000 0.281 514 K C 0.848 177.461 176.600 0.022 0.000 1.031 514 K CA 0.541 56.833 56.287 0.008 0.000 1.019 514 K CB 0.312 32.822 32.500 0.018 0.000 0.918 514 K HN 0.457 nan 8.250 nan 0.000 0.476 515 c N 2.496 121.121 118.600 0.041 0.000 4.741 515 c HA -0.174 4.433 4.570 0.062 0.000 0.252 515 c C 0.436 174.552 174.090 0.044 0.000 1.314 515 c CA 0.338 56.704 56.329 0.061 0.000 1.567 515 c CB -2.600 39.945 42.510 0.059 0.000 1.662 515 c HN 0.692 nan 8.230 nan 0.000 0.684 516 V N -0.461 119.458 119.914 0.008 0.000 2.655 516 V HA 0.372 4.529 4.120 0.062 0.000 0.300 516 V C -0.874 175.190 176.094 -0.050 0.000 1.044 516 V CA -0.579 61.702 62.300 -0.032 0.000 1.095 516 V CB 0.455 32.236 31.823 -0.071 0.000 0.952 516 V HN 0.397 nan 8.190 nan 0.000 0.485 517 P HA 0.177 nan 4.420 nan 0.000 0.228 517 P C -0.795 176.172 177.300 -0.555 0.000 1.748 517 P CA 0.206 63.279 63.100 -0.045 0.000 0.909 517 P CB -0.573 31.185 31.700 0.096 0.000 1.882 518 N N -2.134 116.032 118.700 -0.890 0.000 2.591 518 N HA 0.095 4.873 4.740 0.062 0.000 0.263 518 N C 0.568 175.562 175.510 -0.860 0.000 1.308 518 N CA -0.794 51.634 53.050 -1.036 0.000 0.837 518 N CB 0.370 38.602 38.487 -0.424 0.000 1.548 518 N HN -0.209 nan 8.380 nan 0.000 0.493 519 S N -0.624 114.775 115.700 -0.502 0.000 2.547 519 S HA -0.233 4.274 4.470 0.062 0.000 0.255 519 S C 1.304 175.886 174.600 -0.029 0.000 0.977 519 S CA 1.112 59.292 58.200 -0.033 0.000 0.960 519 S CB -0.383 62.864 63.200 0.079 0.000 0.746 519 S HN 0.632 nan 8.310 nan 0.000 0.532 520 K N 1.522 121.860 120.400 -0.104 0.000 2.305 520 K HA 0.185 4.542 4.320 0.062 0.000 0.199 520 K C 0.571 177.138 176.600 -0.055 0.000 1.047 520 K CA 0.396 56.643 56.287 -0.065 0.000 0.976 520 K CB -0.105 32.348 32.500 -0.078 0.000 0.765 520 K HN 0.531 nan 8.250 nan 0.000 0.474 521 E N 0.649 120.824 120.200 -0.041 0.000 2.289 521 E HA 0.036 4.423 4.350 0.062 0.000 0.278 521 E C 0.541 177.124 176.600 -0.028 0.000 1.032 521 E CA 0.249 56.643 56.400 -0.011 0.000 0.854 521 E CB 1.244 30.991 29.700 0.078 0.000 1.046 521 E HN 0.059 nan 8.360 nan 0.000 0.409 522 K N 3.312 123.598 120.400 -0.191 0.000 2.063 522 K HA -0.154 4.203 4.320 0.062 0.000 0.208 522 K C 0.055 176.469 176.600 -0.309 0.000 1.048 522 K CA 1.211 57.277 56.287 -0.368 0.000 0.928 522 K CB -0.047 32.020 32.500 -0.722 0.000 0.713 522 K HN 0.569 nan 8.250 nan 0.000 0.442 523 Y N -0.412 119.891 120.300 0.006 0.000 2.867 523 Y HA 0.156 4.745 4.550 0.065 0.000 0.351 523 Y C -0.685 175.254 175.900 0.065 0.000 1.046 523 Y CA -1.119 56.975 58.100 -0.010 0.000 1.520 523 Y CB -0.602 37.843 38.460 -0.024 0.000 1.337 523 Y HN 0.022 nan 8.280 nan 0.000 0.525 524 Y N 0.573 120.932 120.300 0.098 0.000 2.323 524 Y HA 0.646 5.236 4.550 0.065 0.000 0.331 524 Y C 0.742 176.695 175.900 0.088 0.000 1.092 524 Y CA 0.012 58.164 58.100 0.087 0.000 1.150 524 Y CB 0.820 39.311 38.460 0.053 0.000 1.200 524 Y HN 0.462 nan 8.280 nan 0.000 0.472 525 G N 3.699 111.944 108.800 -0.925 0.000 2.782 525 G HA2 -0.344 3.653 3.960 0.062 0.000 0.228 525 G HA3 -0.344 3.653 3.960 0.062 0.000 0.228 525 G C -0.207 174.579 174.900 -0.190 0.000 1.372 525 G CA 0.084 44.775 45.100 -0.681 0.000 0.862 525 G HN 0.748 nan 8.290 nan 0.000 0.547 526 Y N 0.296 120.563 120.300 -0.055 0.000 2.081 526 Y HA -0.141 4.445 4.550 0.061 0.000 0.280 526 Y C 3.482 179.425 175.900 0.072 0.000 1.163 526 Y CA 2.724 60.830 58.100 0.010 0.000 1.135 526 Y CB -1.130 37.321 38.460 -0.015 0.000 0.970 526 Y HN 0.604 nan 8.280 nan 0.000 0.498 527 T N -0.680 114.039 114.554 0.276 0.000 2.821 527 T HA -0.125 4.262 4.350 0.062 0.000 0.267 527 T C 2.244 177.028 174.700 0.139 0.000 1.046 527 T CA 1.341 63.609 62.100 0.280 0.000 1.139 527 T CB -0.938 68.113 68.868 0.306 0.000 0.871 527 T HN 0.579 nan 8.240 nan 0.000 0.454 528 G N 1.160 110.014 108.800 0.090 0.000 2.404 528 G HA2 -0.019 3.978 3.960 0.062 0.000 0.215 528 G HA3 -0.019 3.978 3.960 0.062 0.000 0.215 528 G C 1.855 176.798 174.900 0.072 0.000 1.174 528 G CA 0.814 45.956 45.100 0.069 0.000 0.780 528 G HN 0.563 nan 8.290 nan 0.000 0.537 529 A N 0.232 123.096 122.820 0.073 0.000 1.933 529 A HA 0.036 4.393 4.320 0.062 0.000 0.218 529 A C 2.171 179.758 177.584 0.005 0.000 1.175 529 A CA 1.613 53.671 52.037 0.035 0.000 0.628 529 A CB -0.524 18.528 19.000 0.087 0.000 0.814 529 A HN 0.393 nan 8.150 nan 0.000 0.444 530 F N 0.460 120.370 119.950 -0.067 0.000 2.259 530 F HA -0.035 4.524 4.527 0.053 0.000 0.298 530 F C 2.258 177.990 175.800 -0.113 0.000 1.088 530 F CA 1.493 59.449 58.000 -0.073 0.000 1.358 530 F CB -0.241 38.768 39.000 0.014 0.000 1.040 530 F HN 0.239 nan 8.300 nan 0.000 0.505 531 R N -0.493 119.772 120.500 -0.391 0.000 2.115 531 R HA -0.182 4.195 4.340 0.062 0.000 0.230 531 R C 2.564 178.592 176.300 -0.455 0.000 1.111 531 R CA 1.511 57.186 56.100 -0.709 0.000 0.976 531 R CB -1.153 28.435 30.300 -1.188 0.000 0.870 531 R HN 0.513 nan 8.270 nan 0.000 0.445 532 c N 0.511 118.801 118.600 -0.515 0.000 2.429 532 c HA -0.077 4.530 4.570 0.062 0.000 0.277 532 c C 2.480 176.282 174.090 -0.481 0.000 1.262 532 c CA 0.912 56.751 56.329 -0.817 0.000 1.733 532 c CB -1.006 41.039 42.510 -0.776 0.000 2.010 532 c HN 0.679 nan 8.230 nan 0.000 0.483 533 L N 1.862 122.860 121.223 -0.375 0.000 2.095 533 L HA 0.254 4.631 4.340 0.062 0.000 0.204 533 L C 2.633 179.376 176.870 -0.213 0.000 1.080 533 L CA 2.278 56.956 54.840 -0.271 0.000 0.759 533 L CB -0.918 41.000 42.059 -0.236 0.000 0.914 533 L HN 0.293 nan 8.230 nan 0.000 0.439 534 A N -0.517 122.113 122.820 -0.317 0.000 1.978 534 A HA -0.194 4.164 4.320 0.062 0.000 0.220 534 A C 1.955 179.530 177.584 -0.015 0.000 1.170 534 A CA 1.866 53.833 52.037 -0.116 0.000 0.636 534 A CB -0.576 18.371 19.000 -0.088 0.000 0.810 534 A HN 0.676 nan 8.150 nan 0.000 0.448 535 E N -0.244 119.913 120.200 -0.072 0.000 2.444 535 E HA 0.073 4.460 4.350 0.062 0.000 0.191 535 E C -0.716 175.850 176.600 -0.057 0.000 1.041 535 E CA 0.072 56.458 56.400 -0.024 0.000 0.883 535 E CB 0.098 29.799 29.700 0.002 0.000 1.024 535 E HN 0.448 nan 8.360 nan 0.000 0.470 536 D N 0.375 120.722 120.400 -0.089 0.000 2.772 536 D HA -0.156 4.521 4.640 0.062 0.000 0.233 536 D C 0.824 177.064 176.300 -0.101 0.000 1.143 536 D CA 0.319 54.267 54.000 -0.086 0.000 0.700 536 D CB -1.238 39.530 40.800 -0.054 0.000 1.076 536 D HN 0.155 nan 8.370 nan 0.000 0.430 537 V N -0.719 119.098 119.914 -0.162 0.000 2.599 537 V HA 0.122 4.279 4.120 0.062 0.000 0.245 537 V C 1.694 177.689 176.094 -0.165 0.000 1.046 537 V CA 1.767 63.968 62.300 -0.165 0.000 1.065 537 V CB 0.593 32.243 31.823 -0.289 0.000 0.703 537 V HN 0.378 nan 8.190 nan 0.000 0.464 538 G N -1.270 107.404 108.800 -0.210 0.000 2.511 538 G HA2 0.400 4.397 3.960 0.062 0.000 0.318 538 G HA3 0.400 4.397 3.960 0.062 0.000 0.318 538 G C -0.318 174.479 174.900 -0.171 0.000 1.210 538 G CA -0.188 44.792 45.100 -0.199 0.000 0.969 538 G HN 0.096 nan 8.290 nan 0.000 0.484 539 D N -1.201 119.099 120.400 -0.167 0.000 2.301 539 D HA 0.051 4.728 4.640 0.062 0.000 0.206 539 D C 0.671 176.879 176.300 -0.153 0.000 0.979 539 D CA 0.788 54.712 54.000 -0.126 0.000 0.874 539 D CB 1.223 41.972 40.800 -0.085 0.000 0.968 539 D HN 0.169 nan 8.370 nan 0.000 0.510 540 V N -0.446 119.309 119.914 -0.265 0.000 3.049 540 V HA 0.716 4.873 4.120 0.062 0.000 0.309 540 V C -1.887 173.888 176.094 -0.531 0.000 1.148 540 V CA -0.786 61.292 62.300 -0.369 0.000 0.990 540 V CB 2.216 33.768 31.823 -0.452 0.000 1.039 540 V HN 0.042 nan 8.190 nan 0.000 0.430 541 A N 4.653 127.169 122.820 -0.506 0.000 2.374 541 A HA 0.876 5.233 4.320 0.062 0.000 0.305 541 A C -1.466 175.871 177.584 -0.412 0.000 1.053 541 A CA -0.384 51.415 52.037 -0.396 0.000 0.726 541 A CB 1.184 20.117 19.000 -0.111 0.000 1.229 541 A HN 0.772 nan 8.150 nan 0.000 0.431 542 F N 2.801 122.741 119.950 -0.016 0.000 2.313 542 F HA 0.501 5.064 4.527 0.061 0.000 0.369 542 F C 0.748 176.636 175.800 0.146 0.000 1.109 542 F CA -0.230 57.818 58.000 0.080 0.000 1.132 542 F CB 1.317 40.362 39.000 0.075 0.000 1.291 542 F HN 0.557 nan 8.300 nan 0.000 0.496 543 V N 0.100 120.196 119.914 0.305 0.000 3.329 543 V HA 0.686 4.843 4.120 0.062 0.000 0.308 543 V C -0.872 175.371 176.094 0.248 0.000 1.375 543 V CA -1.300 61.192 62.300 0.319 0.000 1.015 543 V CB 1.855 33.807 31.823 0.215 0.000 1.155 543 V HN 0.488 nan 8.190 nan 0.000 0.479 544 K N -0.474 119.963 120.400 0.061 0.000 2.281 544 K HA 0.515 4.872 4.320 0.062 0.000 0.242 544 K C 0.457 177.010 176.600 -0.077 0.000 0.971 544 K CA -0.110 56.167 56.287 -0.018 0.000 0.834 544 K CB 1.846 34.171 32.500 -0.292 0.000 1.181 544 K HN 0.626 nan 8.250 nan 0.000 0.435 545 N N 0.996 119.690 118.700 -0.011 0.000 2.192 545 N HA -0.227 4.550 4.740 0.062 0.000 0.188 545 N C 0.442 175.972 175.510 0.034 0.000 1.013 545 N CA 2.268 55.340 53.050 0.035 0.000 0.863 545 N CB -0.103 38.424 38.487 0.067 0.000 0.990 545 N HN 0.693 nan 8.380 nan 0.000 0.430 546 D N -1.465 118.868 120.400 -0.112 0.000 2.178 546 D HA -0.102 4.575 4.640 0.062 0.000 0.201 546 D C 1.618 177.842 176.300 -0.128 0.000 0.980 546 D CA 1.353 55.279 54.000 -0.123 0.000 0.842 546 D CB -0.380 40.276 40.800 -0.239 0.000 0.948 546 D HN 0.277 nan 8.370 nan 0.000 0.472 547 T N -0.048 114.353 114.554 -0.255 0.000 2.788 547 T HA -0.111 4.277 4.350 0.062 0.000 0.268 547 T C 2.121 176.495 174.700 -0.543 0.000 1.044 547 T CA 0.675 62.579 62.100 -0.327 0.000 1.139 547 T CB -0.240 68.445 68.868 -0.305 0.000 0.867 547 T HN 0.036 nan 8.240 nan 0.000 0.454 548 V N -0.468 119.118 119.914 -0.547 0.000 2.453 548 V HA -0.103 4.054 4.120 0.062 0.000 0.247 548 V C 2.058 177.859 176.094 -0.489 0.000 1.048 548 V CA 1.144 62.971 62.300 -0.788 0.000 1.049 548 V CB -0.704 30.812 31.823 -0.512 0.000 0.672 548 V HN 0.561 nan 8.190 nan 0.000 0.457 549 W N 0.551 121.680 121.300 -0.284 0.000 2.418 549 W HA -0.021 4.668 4.660 0.048 0.000 0.292 549 W C 2.457 178.885 176.519 -0.153 0.000 1.213 549 W CA 0.959 58.203 57.345 -0.170 0.000 1.283 549 W CB -0.328 29.052 29.460 -0.133 0.000 1.119 549 W HN 0.222 nan 8.180 nan 0.000 0.542 550 E N -0.337 119.882 120.200 0.031 0.000 2.347 550 E HA -0.097 4.290 4.350 0.062 0.000 0.196 550 E C 0.923 177.497 176.600 -0.044 0.000 1.008 550 E CA 0.673 57.067 56.400 -0.010 0.000 0.852 550 E CB -0.186 29.495 29.700 -0.032 0.000 0.783 550 E HN 0.281 nan 8.360 nan 0.000 0.505 551 N N 0.643 119.285 118.700 -0.098 0.000 2.282 551 N HA 0.035 4.812 4.740 0.062 0.000 0.240 551 N C -0.458 175.031 175.510 -0.035 0.000 1.182 551 N CA 0.262 53.276 53.050 -0.061 0.000 0.874 551 N CB 1.320 39.872 38.487 0.109 0.000 1.126 551 N HN 0.070 nan 8.380 nan 0.000 0.516 552 T N -2.875 111.646 114.554 -0.055 0.000 2.865 552 T HA 0.357 4.744 4.350 0.062 0.000 0.294 552 T C 0.056 174.734 174.700 -0.037 0.000 1.119 552 T CA -0.535 61.559 62.100 -0.011 0.000 1.007 552 T CB 1.695 70.564 68.868 0.001 0.000 1.225 552 T HN -0.062 nan 8.240 nan 0.000 0.515 553 N N 0.082 118.771 118.700 -0.019 0.000 2.721 553 N HA -0.145 4.632 4.740 0.062 0.000 0.249 553 N C 1.088 176.584 175.510 -0.023 0.000 1.072 553 N CA 2.079 55.114 53.050 -0.024 0.000 0.710 553 N CB -1.560 36.906 38.487 -0.035 0.000 0.993 553 N HN 1.780 nan 8.380 nan 0.000 0.547 554 G N -1.389 107.390 108.800 -0.035 0.000 2.184 554 G HA2 -0.374 3.623 3.960 0.062 0.000 0.264 554 G HA3 -0.374 3.623 3.960 0.062 0.000 0.264 554 G C 0.803 175.680 174.900 -0.038 0.000 0.975 554 G CA 0.542 45.619 45.100 -0.038 0.000 0.642 554 G HN 0.437 nan 8.290 nan 0.000 0.536 555 E N 0.027 120.206 120.200 -0.035 0.000 2.204 555 E HA 0.041 4.428 4.350 0.062 0.000 0.194 555 E C 1.227 177.800 176.600 -0.045 0.000 0.989 555 E CA 1.191 57.575 56.400 -0.025 0.000 0.824 555 E CB 0.088 29.784 29.700 -0.007 0.000 0.756 555 E HN 0.483 nan 8.360 nan 0.000 0.477 556 S N 0.080 115.729 115.700 -0.086 0.000 2.498 556 S HA 0.184 4.691 4.470 0.062 0.000 0.317 556 S C 0.521 175.033 174.600 -0.145 0.000 1.090 556 S CA -0.514 57.616 58.200 -0.117 0.000 1.089 556 S CB 1.136 64.224 63.200 -0.186 0.000 0.997 556 S HN 0.111 nan 8.310 nan 0.000 0.470 557 T N 2.102 116.597 114.554 -0.098 0.000 3.324 557 T HA 0.426 4.814 4.350 0.062 0.000 0.250 557 T C 0.538 175.177 174.700 -0.101 0.000 1.059 557 T CA -0.103 61.947 62.100 -0.084 0.000 0.951 557 T CB -0.287 68.557 68.868 -0.041 0.000 1.030 557 T HN 0.666 nan 8.240 nan 0.000 0.576 558 A N 2.091 124.797 122.820 -0.190 0.000 2.366 558 A HA 0.382 4.740 4.320 0.062 0.000 0.272 558 A C 1.391 178.818 177.584 -0.261 0.000 1.135 558 A CA -0.560 51.356 52.037 -0.201 0.000 0.804 558 A CB 0.375 19.198 19.000 -0.296 0.000 1.064 558 A HN 0.492 nan 8.150 nan 0.000 0.499 559 D N 3.076 123.443 120.400 -0.055 0.000 2.157 559 D HA -0.286 4.392 4.640 0.062 0.000 0.191 559 D C 1.566 177.876 176.300 0.016 0.000 1.004 559 D CA 2.116 56.119 54.000 0.006 0.000 0.854 559 D CB -0.556 40.300 40.800 0.094 0.000 0.936 559 D HN 0.940 nan 8.370 nan 0.000 0.446 560 W N 1.377 122.708 121.300 0.052 0.000 2.465 560 W HA 0.346 5.040 4.660 0.057 0.000 0.268 560 W C 1.487 178.041 176.519 0.058 0.000 1.242 560 W CA 0.790 58.166 57.345 0.053 0.000 1.248 560 W CB -0.498 29.001 29.460 0.065 0.000 1.118 560 W HN 0.057 nan 8.180 nan 0.000 0.587 561 A N 1.513 123.845 122.820 -0.813 0.000 2.382 561 A HA 0.047 4.405 4.320 0.062 0.000 0.228 561 A C 2.097 179.481 177.584 -0.332 0.000 1.217 561 A CA 0.463 52.066 52.037 -0.724 0.000 0.923 561 A CB -0.341 17.810 19.000 -1.414 0.000 0.979 561 A HN 0.295 nan 8.150 nan 0.000 0.515 562 K N -0.178 120.071 120.400 -0.251 0.000 2.103 562 K HA -0.098 4.259 4.320 0.062 0.000 0.207 562 K C 0.718 177.274 176.600 -0.074 0.000 1.048 562 K CA 1.644 57.849 56.287 -0.137 0.000 0.930 562 K CB -0.260 32.181 32.500 -0.097 0.000 0.716 562 K HN 0.279 nan 8.250 nan 0.000 0.444 563 N N 0.799 119.470 118.700 -0.048 0.000 2.320 563 N HA 0.172 4.949 4.740 0.062 0.000 0.237 563 N C -0.798 174.716 175.510 0.007 0.000 1.129 563 N CA -0.116 52.923 53.050 -0.018 0.000 0.854 563 N CB 0.350 38.831 38.487 -0.009 0.000 1.083 563 N HN 0.174 nan 8.380 nan 0.000 0.504 564 L N 1.161 122.399 121.223 0.024 0.000 2.305 564 L HA 0.261 4.638 4.340 0.062 0.000 0.281 564 L C 0.555 177.498 176.870 0.123 0.000 1.085 564 L CA -0.077 54.838 54.840 0.125 0.000 0.813 564 L CB 1.025 43.210 42.059 0.209 0.000 1.157 564 L HN -0.227 nan 8.230 nan 0.000 0.436 565 K N 3.576 124.050 120.400 0.124 0.000 2.244 565 K HA 0.246 4.603 4.320 0.062 0.000 0.260 565 K C 0.595 177.276 176.600 0.135 0.000 0.951 565 K CA -0.507 55.817 56.287 0.062 0.000 0.826 565 K CB 1.895 34.381 32.500 -0.023 0.000 1.108 565 K HN 0.507 nan 8.250 nan 0.000 0.433 566 R N 1.789 122.332 120.500 0.071 0.000 2.103 566 R HA -0.134 4.243 4.340 0.062 0.000 0.242 566 R C 1.181 177.506 176.300 0.041 0.000 1.142 566 R CA 1.619 57.738 56.100 0.030 0.000 0.960 566 R CB 0.207 30.368 30.300 -0.231 0.000 0.858 566 R HN 0.556 nan 8.270 nan 0.000 0.439 567 E N 0.386 120.567 120.200 -0.031 0.000 2.472 567 E HA -0.126 4.261 4.350 0.062 0.000 0.200 567 E C 0.196 176.738 176.600 -0.096 0.000 1.046 567 E CA 0.702 57.073 56.400 -0.049 0.000 0.871 567 E CB 0.058 29.727 29.700 -0.051 0.000 0.806 567 E HN 0.346 nan 8.360 nan 0.000 0.533 568 D N -0.674 119.605 120.400 -0.202 0.000 2.325 568 D HA 0.056 4.733 4.640 0.062 0.000 0.225 568 D C -0.316 175.575 176.300 -0.681 0.000 1.096 568 D CA 0.205 53.943 54.000 -0.437 0.000 0.844 568 D CB -0.052 40.408 40.800 -0.567 0.000 0.925 568 D HN 0.020 nan 8.370 nan 0.000 0.513 569 F N 0.032 119.975 119.950 -0.011 0.000 2.611 569 F HA 0.532 5.085 4.527 0.044 0.000 0.324 569 F C 0.638 176.441 175.800 0.006 0.000 1.061 569 F CA -0.946 57.062 58.000 0.014 0.000 0.954 569 F CB 1.685 40.722 39.000 0.061 0.000 1.301 569 F HN -0.502 nan 8.300 nan 0.000 0.482 570 R N 1.246 121.884 120.500 0.229 0.000 2.740 570 R HA 0.594 4.971 4.340 0.062 0.000 0.273 570 R C -1.671 174.713 176.300 0.139 0.000 0.998 570 R CA -0.920 55.263 56.100 0.138 0.000 0.900 570 R CB 2.413 32.765 30.300 0.088 0.000 1.223 570 R HN 0.606 nan 8.270 nan 0.000 0.466 571 L N 2.915 124.208 121.223 0.117 0.000 2.309 571 L HA 0.533 4.910 4.340 0.062 0.000 0.282 571 L C 0.061 177.004 176.870 0.122 0.000 1.036 571 L CA -0.790 54.122 54.840 0.119 0.000 0.806 571 L CB 1.045 43.171 42.059 0.112 0.000 1.220 571 L HN 0.259 nan 8.230 nan 0.000 0.429 572 L N 2.638 123.956 121.223 0.158 0.000 2.260 572 L HA 0.374 4.751 4.340 0.062 0.000 0.289 572 L C -0.319 176.641 176.870 0.151 0.000 1.057 572 L CA -0.478 54.487 54.840 0.207 0.000 0.811 572 L CB 1.065 43.336 42.059 0.353 0.000 1.184 572 L HN 0.711 nan 8.230 nan 0.000 0.429 573 c N 2.922 121.572 118.600 0.084 0.000 2.347 573 c HA 0.301 4.909 4.570 0.062 0.000 0.366 573 c C 1.919 175.951 174.090 -0.096 0.000 1.241 573 c CA -0.768 55.539 56.329 -0.035 0.000 2.360 573 c CB 1.059 43.546 42.510 -0.038 0.000 2.290 573 c HN 0.796 nan 8.230 nan 0.000 0.587 574 L N 1.029 122.097 121.223 -0.259 0.000 2.395 574 L HA -0.025 4.352 4.340 0.062 0.000 0.218 574 L C 1.720 178.500 176.870 -0.150 0.000 1.130 574 L CA 0.987 55.592 54.840 -0.392 0.000 0.826 574 L CB -0.526 41.251 42.059 -0.471 0.000 0.941 574 L HN 0.798 nan 8.230 nan 0.000 0.451 575 D N -0.537 119.816 120.400 -0.078 0.000 2.336 575 D HA 0.033 4.711 4.640 0.062 0.000 0.229 575 D C 1.506 177.828 176.300 0.037 0.000 1.061 575 D CA 0.772 54.760 54.000 -0.021 0.000 0.875 575 D CB 0.174 40.956 40.800 -0.029 0.000 0.904 575 D HN 0.221 nan 8.370 nan 0.000 0.525 576 G N -0.410 108.441 108.800 0.084 0.000 2.213 576 G HA2 -0.285 3.712 3.960 0.062 0.000 0.236 576 G HA3 -0.285 3.712 3.960 0.062 0.000 0.236 576 G C 0.638 175.603 174.900 0.108 0.000 0.991 576 G CA 0.479 45.659 45.100 0.133 0.000 0.629 576 G HN 0.787 nan 8.290 nan 0.000 0.517 577 T N -1.659 112.939 114.554 0.073 0.000 2.771 577 T HA 0.735 5.122 4.350 0.062 0.000 0.290 577 T C 0.205 174.950 174.700 0.075 0.000 1.005 577 T CA -0.154 61.983 62.100 0.061 0.000 0.944 577 T CB 1.533 70.423 68.868 0.036 0.000 1.147 577 T HN 0.489 nan 8.240 nan 0.000 0.534 578 R N 0.209 120.746 120.500 0.061 0.000 2.538 578 R HA 0.556 4.933 4.340 0.062 0.000 0.292 578 R C -0.846 175.487 176.300 0.054 0.000 1.008 578 R CA -0.754 55.386 56.100 0.067 0.000 0.896 578 R CB 2.144 32.482 30.300 0.064 0.000 1.187 578 R HN 0.602 nan 8.270 nan 0.000 0.440 579 K N 2.352 122.788 120.400 0.060 0.000 2.400 579 K HA 0.511 4.868 4.320 0.062 0.000 0.246 579 K C -2.701 173.938 176.600 0.066 0.000 0.995 579 K CA -2.263 54.057 56.287 0.055 0.000 0.840 579 K CB 2.133 34.664 32.500 0.051 0.000 1.293 579 K HN 0.193 nan 8.250 nan 0.000 0.445 580 P HA -0.081 nan 4.420 nan 0.000 0.270 580 P C 0.692 178.046 177.300 0.089 0.000 1.223 580 P CA -0.314 62.824 63.100 0.063 0.000 0.785 580 P CB 0.461 32.193 31.700 0.053 0.000 0.923 581 V N -0.512 119.447 119.914 0.074 0.000 3.488 581 V HA -0.095 4.062 4.120 0.062 0.000 0.273 581 V C 1.151 177.403 176.094 0.263 0.000 1.209 581 V CA 1.923 64.287 62.300 0.107 0.000 1.179 581 V CB -2.036 29.761 31.823 -0.044 0.000 0.842 581 V HN 0.651 nan 8.190 nan 0.000 0.515 582 T N -3.298 111.396 114.554 0.234 0.000 3.060 582 T HA 0.203 4.590 4.350 0.062 0.000 0.249 582 T C 0.976 175.800 174.700 0.207 0.000 1.079 582 T CA 0.270 62.571 62.100 0.336 0.000 1.013 582 T CB 0.007 69.022 68.868 0.245 0.000 0.975 582 T HN 0.500 nan 8.240 nan 0.000 0.518 583 E N 0.968 121.261 120.200 0.156 0.000 2.496 583 E HA 0.517 4.904 4.350 0.062 0.000 0.202 583 E C 1.633 178.302 176.600 0.116 0.000 1.021 583 E CA 0.026 56.491 56.400 0.107 0.000 1.015 583 E CB 0.172 29.917 29.700 0.075 0.000 1.102 583 E HN 0.580 nan 8.360 nan 0.000 0.452 584 A N 0.777 123.688 122.820 0.151 0.000 1.940 584 A HA -0.282 4.076 4.320 0.062 0.000 0.219 584 A C 2.161 179.869 177.584 0.207 0.000 1.176 584 A CA 1.669 53.804 52.037 0.164 0.000 0.631 584 A CB -0.232 18.861 19.000 0.156 0.000 0.814 584 A HN 0.175 nan 8.150 nan 0.000 0.446 585 Q N 0.693 120.575 119.800 0.135 0.000 2.297 585 Q HA -0.126 4.251 4.340 0.062 0.000 0.208 585 Q C 1.595 177.722 176.000 0.212 0.000 0.981 585 Q CA 1.960 57.850 55.803 0.144 0.000 0.876 585 Q CB -0.329 28.439 28.738 0.048 0.000 0.921 585 Q HN 0.732 nan 8.270 nan 0.000 0.446 586 S N -3.111 112.655 115.700 0.109 0.000 2.749 586 S HA 0.264 4.772 4.470 0.062 0.000 0.246 586 S C 0.027 174.567 174.600 -0.100 0.000 1.023 586 S CA -0.206 57.990 58.200 -0.007 0.000 1.012 586 S CB 0.045 63.245 63.200 0.000 0.000 0.942 586 S HN 0.277 nan 8.310 nan 0.000 0.531 587 c N 3.937 122.486 118.600 -0.085 0.000 3.392 587 c HA 0.481 5.088 4.570 0.062 0.000 0.217 587 c C -0.646 173.414 174.090 -0.050 0.000 1.222 587 c CA -0.376 55.892 56.329 -0.103 0.000 1.200 587 c CB -1.067 41.442 42.510 -0.002 0.000 1.818 587 c HN 0.767 nan 8.230 nan 0.000 0.586 588 H N 0.948 120.002 119.070 -0.027 0.000 2.865 588 H HA 0.461 5.058 4.556 0.069 0.000 0.372 588 H C 0.142 175.423 175.328 -0.078 0.000 1.173 588 H CA -0.914 55.119 56.048 -0.025 0.000 1.147 588 H CB 0.963 30.715 29.762 -0.018 0.000 1.805 588 H HN 0.298 nan 8.280 nan 0.000 0.553 589 L N 0.277 121.539 121.223 0.065 0.000 2.240 589 L HA 0.311 4.689 4.340 0.062 0.000 0.211 589 L C 0.897 177.772 176.870 0.009 0.000 1.106 589 L CA 1.102 55.905 54.840 -0.062 0.000 0.793 589 L CB -0.099 41.935 42.059 -0.041 0.000 0.927 589 L HN 0.813 nan 8.230 nan 0.000 0.446 590 A N -0.961 121.935 122.820 0.126 0.000 2.489 590 A HA 0.444 4.801 4.320 0.062 0.000 0.293 590 A C -1.664 175.874 177.584 -0.076 0.000 1.004 590 A CA -0.449 51.620 52.037 0.054 0.000 0.626 590 A CB 0.973 19.940 19.000 -0.055 0.000 1.345 590 A HN -0.256 nan 8.150 nan 0.000 0.447 591 V N 0.948 120.746 119.914 -0.192 0.000 2.370 591 V HA 0.752 4.909 4.120 0.062 0.000 0.283 591 V C 0.392 176.244 176.094 -0.403 0.000 1.023 591 V CA 0.327 62.439 62.300 -0.314 0.000 0.857 591 V CB 0.831 32.473 31.823 -0.301 0.000 0.985 591 V HN 2.146 nan 8.190 nan 0.000 0.443 592 A N 9.148 131.607 122.820 -0.602 0.000 2.303 592 A HA 0.911 5.268 4.320 0.062 0.000 0.317 592 A C -2.659 174.448 177.584 -0.796 0.000 1.149 592 A CA -1.878 49.640 52.037 -0.865 0.000 0.822 592 A CB 1.106 19.382 19.000 -1.207 0.000 1.131 592 A HN 0.736 nan 8.150 nan 0.000 0.493 593 P HA 0.104 nan 4.420 nan 0.000 0.276 593 P C -0.656 176.650 177.300 0.010 0.000 1.230 593 P CA -0.401 62.540 63.100 -0.265 0.000 0.776 593 P CB 0.487 32.051 31.700 -0.225 0.000 0.888 594 N N 1.399 120.209 118.700 0.183 0.000 2.329 594 N HA -0.053 4.724 4.740 0.062 0.000 0.237 594 N C 0.396 176.282 175.510 0.628 0.000 1.258 594 N CA 0.458 53.770 53.050 0.437 0.000 0.866 594 N CB -0.433 38.251 38.487 0.329 0.000 1.102 594 N HN 0.456 nan 8.380 nan 0.000 0.440 595 H N -0.188 119.152 119.070 0.451 0.000 2.815 595 H HA 0.366 4.959 4.556 0.062 0.000 0.350 595 H C -0.145 175.369 175.328 0.310 0.000 1.080 595 H CA -0.436 55.840 56.048 0.381 0.000 1.433 595 H CB 0.604 30.571 29.762 0.341 0.000 1.432 595 H HN 0.540 nan 8.280 nan 0.000 0.592 596 A N 3.093 126.114 122.820 0.336 0.000 2.469 596 A HA 0.456 4.813 4.320 0.062 0.000 0.299 596 A C -0.710 176.980 177.584 0.176 0.000 1.098 596 A CA -0.716 51.425 52.037 0.173 0.000 0.737 596 A CB 1.340 20.239 19.000 -0.169 0.000 1.312 596 A HN 0.468 nan 8.150 nan 0.000 0.414 597 V N 1.646 121.683 119.914 0.205 0.000 2.530 597 V HA 0.462 4.619 4.120 0.062 0.000 0.282 597 V C 0.359 176.494 176.094 0.068 0.000 1.048 597 V CA 0.039 62.466 62.300 0.212 0.000 0.997 597 V CB 0.867 32.919 31.823 0.381 0.000 0.987 597 V HN 1.017 nan 8.190 nan 0.000 0.477 598 V N 2.320 122.228 119.914 -0.009 0.000 3.046 598 V HA 1.083 5.240 4.120 0.062 0.000 0.316 598 V C -0.284 175.761 176.094 -0.081 0.000 1.104 598 V CA -0.268 62.010 62.300 -0.037 0.000 1.006 598 V CB 2.004 33.804 31.823 -0.037 0.000 1.058 598 V HN 1.057 nan 8.190 nan 0.000 0.440 599 S N 1.201 116.869 115.700 -0.053 0.000 2.636 599 S HA 0.582 5.089 4.470 0.062 0.000 0.268 599 S C -0.893 173.687 174.600 -0.034 0.000 1.159 599 S CA -1.195 56.969 58.200 -0.059 0.000 0.815 599 S CB 1.618 64.800 63.200 -0.029 0.000 1.130 599 S HN 0.977 nan 8.310 nan 0.000 0.471 600 R N 0.768 121.249 120.500 -0.032 0.000 2.594 600 R HA 0.314 4.691 4.340 0.062 0.000 0.272 600 R C 1.482 177.782 176.300 0.000 0.000 1.074 600 R CA 0.327 56.415 56.100 -0.020 0.000 1.105 600 R CB 0.870 31.156 30.300 -0.024 0.000 1.008 600 R HN 0.818 nan 8.270 nan 0.000 0.472 601 S N 1.657 117.361 115.700 0.006 0.000 2.374 601 S HA -0.170 4.338 4.470 0.062 0.000 0.227 601 S C 1.239 175.854 174.600 0.024 0.000 1.037 601 S CA 2.067 60.280 58.200 0.021 0.000 1.024 601 S CB -0.150 63.063 63.200 0.023 0.000 0.861 601 S HN 0.745 nan 8.310 nan 0.000 0.456 602 D N -0.476 119.933 120.400 0.015 0.000 2.378 602 D HA -0.052 4.625 4.640 0.062 0.000 0.227 602 D C 1.369 177.683 176.300 0.023 0.000 1.012 602 D CA 0.340 54.349 54.000 0.015 0.000 0.905 602 D CB -0.192 40.610 40.800 0.002 0.000 0.895 602 D HN 0.345 nan 8.370 nan 0.000 0.532 603 R N -0.291 120.228 120.500 0.032 0.000 2.509 603 R HA 0.357 4.734 4.340 0.062 0.000 0.297 603 R C 1.754 178.109 176.300 0.092 0.000 0.951 603 R CA 0.442 56.577 56.100 0.059 0.000 1.103 603 R CB 0.205 30.527 30.300 0.038 0.000 1.283 603 R HN 0.174 nan 8.270 nan 0.000 0.534 604 A N 1.307 124.169 122.820 0.070 0.000 1.902 604 A HA -0.083 4.274 4.320 0.062 0.000 0.217 604 A C 2.245 179.888 177.584 0.098 0.000 1.181 604 A CA 1.914 53.996 52.037 0.076 0.000 0.623 604 A CB -0.319 18.717 19.000 0.060 0.000 0.818 604 A HN 0.259 nan 8.150 nan 0.000 0.443 605 A N -1.519 121.363 122.820 0.103 0.000 1.898 605 A HA -0.194 4.163 4.320 0.062 0.000 0.216 605 A C 2.160 179.827 177.584 0.140 0.000 1.181 605 A CA 1.655 53.758 52.037 0.109 0.000 0.620 605 A CB -0.921 18.139 19.000 0.100 0.000 0.819 605 A HN 0.753 nan 8.150 nan 0.000 0.442 606 H N -0.392 118.720 119.070 0.069 0.000 2.357 606 H HA -0.061 4.532 4.556 0.062 0.000 0.301 606 H C 2.015 177.411 175.328 0.114 0.000 1.082 606 H CA 1.848 57.946 56.048 0.083 0.000 1.342 606 H CB 0.149 29.948 29.762 0.062 0.000 1.389 606 H HN 0.235 nan 8.280 nan 0.000 0.511 607 V N 1.164 121.145 119.914 0.111 0.000 2.407 607 V HA -0.207 3.950 4.120 0.062 0.000 0.248 607 V C 2.457 178.629 176.094 0.129 0.000 1.055 607 V CA 2.087 64.453 62.300 0.111 0.000 1.049 607 V CB -0.487 31.417 31.823 0.135 0.000 0.662 607 V HN 0.457 nan 8.190 nan 0.000 0.455 608 E N -0.095 120.174 120.200 0.115 0.000 2.047 608 E HA -0.287 4.100 4.350 0.062 0.000 0.191 608 E C 2.294 178.958 176.600 0.106 0.000 0.987 608 E CA 1.514 57.989 56.400 0.124 0.000 0.799 608 E CB -0.126 29.637 29.700 0.105 0.000 0.752 608 E HN 0.693 nan 8.360 nan 0.000 0.449 609 Q N 0.341 120.177 119.800 0.061 0.000 2.002 609 Q HA -0.192 4.185 4.340 0.062 0.000 0.204 609 Q C 2.253 178.294 176.000 0.068 0.000 0.988 609 Q CA 2.359 58.189 55.803 0.045 0.000 0.843 609 Q CB -0.105 28.637 28.738 0.007 0.000 0.908 609 Q HN 0.256 nan 8.270 nan 0.000 0.420 610 V N 1.441 121.367 119.914 0.019 0.000 2.252 610 V HA -0.326 3.832 4.120 0.062 0.000 0.249 610 V C 2.514 178.730 176.094 0.203 0.000 1.056 610 V CA 2.006 64.367 62.300 0.101 0.000 1.022 610 V CB -0.698 31.151 31.823 0.044 0.000 0.641 610 V HN 0.429 nan 8.190 nan 0.000 0.445 611 L N -0.823 120.539 121.223 0.232 0.000 2.079 611 L HA -0.204 4.173 4.340 0.062 0.000 0.210 611 L C 2.392 179.383 176.870 0.202 0.000 1.081 611 L CA 1.423 56.430 54.840 0.279 0.000 0.752 611 L CB -0.515 41.754 42.059 0.349 0.000 0.896 611 L HN 0.342 nan 8.230 nan 0.000 0.433 612 L N -1.119 120.207 121.223 0.172 0.000 2.093 612 L HA -0.237 4.140 4.340 0.062 0.000 0.208 612 L C 2.632 179.588 176.870 0.143 0.000 1.085 612 L CA 1.139 56.061 54.840 0.136 0.000 0.755 612 L CB -0.708 41.420 42.059 0.115 0.000 0.904 612 L HN 0.318 nan 8.230 nan 0.000 0.435 613 H N -0.556 118.550 119.070 0.059 0.000 2.470 613 H HA -0.072 4.521 4.556 0.062 0.000 0.289 613 H C 2.240 177.594 175.328 0.044 0.000 1.033 613 H CA 1.066 57.132 56.048 0.029 0.000 1.331 613 H CB 0.232 30.004 29.762 0.017 0.000 1.414 613 H HN 0.149 nan 8.280 nan 0.000 0.545 614 Q N 0.365 120.177 119.800 0.020 0.000 2.123 614 Q HA -0.147 4.230 4.340 0.062 0.000 0.199 614 Q C 2.242 178.266 176.000 0.041 0.000 0.966 614 Q CA 1.729 57.593 55.803 0.102 0.000 0.845 614 Q CB -0.202 28.786 28.738 0.417 0.000 0.907 614 Q HN 0.883 nan 8.270 nan 0.000 0.439 615 Q N -0.944 118.861 119.800 0.007 0.000 2.378 615 Q HA 0.131 4.508 4.340 0.062 0.000 0.205 615 Q C 1.676 177.630 176.000 -0.076 0.000 0.954 615 Q CA 0.937 56.710 55.803 -0.050 0.000 0.901 615 Q CB -0.086 28.675 28.738 0.038 0.000 0.981 615 Q HN 0.177 nan 8.270 nan 0.000 0.483 616 A N 1.290 124.057 122.820 -0.089 0.000 2.015 616 A HA -0.003 4.354 4.320 0.062 0.000 0.219 616 A C 1.975 179.430 177.584 -0.215 0.000 1.163 616 A CA 0.888 52.870 52.037 -0.093 0.000 0.646 616 A CB -0.301 18.688 19.000 -0.017 0.000 0.806 616 A HN 0.419 nan 8.150 nan 0.000 0.448 617 L N -3.102 117.869 121.223 -0.420 0.000 2.286 617 L HA 0.165 4.543 4.340 0.062 0.000 0.203 617 L C 1.079 177.466 176.870 -0.805 0.000 1.068 617 L CA 0.658 55.047 54.840 -0.751 0.000 0.811 617 L CB -0.151 41.102 42.059 -1.343 0.000 0.989 617 L HN 0.365 nan 8.230 nan 0.000 0.467 618 F N 0.015 119.889 119.950 -0.127 0.000 2.683 618 F HA 0.400 4.964 4.527 0.061 0.000 0.306 618 F C 1.367 176.957 175.800 -0.351 0.000 1.102 618 F CA -0.771 57.104 58.000 -0.209 0.000 1.244 618 F CB -0.465 38.422 39.000 -0.189 0.000 1.029 618 F HN -0.139 nan 8.300 nan 0.000 0.545 619 G N 0.439 109.163 108.800 -0.127 0.000 2.516 619 G HA2 0.118 4.115 3.960 0.062 0.000 0.276 619 G HA3 0.118 4.115 3.960 0.062 0.000 0.276 619 G C 1.130 176.058 174.900 0.046 0.000 1.390 619 G CA -0.194 44.891 45.100 -0.024 0.000 1.050 619 G HN 0.191 nan 8.290 nan 0.000 0.519 620 K N -0.579 119.909 120.400 0.147 0.000 2.059 620 K HA -0.174 4.183 4.320 0.062 0.000 0.212 620 K C 1.223 177.830 176.600 0.012 0.000 1.050 620 K CA 2.308 58.636 56.287 0.069 0.000 0.927 620 K CB -0.266 32.252 32.500 0.030 0.000 0.714 620 K HN 0.451 nan 8.250 nan 0.000 0.447 621 N N -0.131 118.569 118.700 0.001 0.000 2.416 621 N HA 0.232 5.009 4.740 0.062 0.000 0.267 621 N C -0.677 174.813 175.510 -0.033 0.000 1.294 621 N CA -0.019 53.022 53.050 -0.016 0.000 0.891 621 N CB 1.461 39.940 38.487 -0.015 0.000 1.238 621 N HN 0.328 nan 8.380 nan 0.000 0.508 622 G N 0.292 109.063 108.800 -0.049 0.000 2.664 622 G HA2 -0.021 3.976 3.960 0.062 0.000 0.242 622 G HA3 -0.021 3.976 3.960 0.062 0.000 0.242 622 G C 0.829 175.671 174.900 -0.098 0.000 1.225 622 G CA -0.343 44.699 45.100 -0.097 0.000 0.849 622 G HN 0.173 nan 8.290 nan 0.000 0.581 623 K N 0.138 120.456 120.400 -0.137 0.000 2.063 623 K HA -0.099 4.259 4.320 0.062 0.000 0.208 623 K C 1.107 177.658 176.600 -0.083 0.000 1.048 623 K CA 1.428 57.650 56.287 -0.109 0.000 0.928 623 K CB 0.063 32.483 32.500 -0.133 0.000 0.713 623 K HN 0.388 nan 8.250 nan 0.000 0.442 624 N N -0.408 118.224 118.700 -0.113 0.000 2.273 624 N HA 0.034 4.812 4.740 0.062 0.000 0.231 624 N C -0.751 174.824 175.510 0.109 0.000 1.134 624 N CA 0.025 53.087 53.050 0.021 0.000 0.856 624 N CB 0.462 38.999 38.487 0.085 0.000 1.068 624 N HN 0.080 nan 8.380 nan 0.000 0.510 625 c N 0.931 119.551 118.600 0.034 0.000 2.441 625 c HA 0.545 5.152 4.570 0.062 0.000 0.318 625 c C -1.827 172.259 174.090 -0.006 0.000 1.222 625 c CA -1.620 54.720 56.329 0.018 0.000 1.474 625 c CB 1.553 44.049 42.510 -0.023 0.000 2.125 625 c HN 0.101 nan 8.230 nan 0.000 0.479 626 P HA 0.095 nan 4.420 nan 0.000 0.255 626 P C 0.866 178.178 177.300 0.019 0.000 1.248 626 P CA 0.559 63.653 63.100 -0.009 0.000 0.807 626 P CB 0.137 31.827 31.700 -0.016 0.000 1.150 627 D N 0.963 121.381 120.400 0.031 0.000 2.160 627 D HA -0.215 4.462 4.640 0.062 0.000 0.189 627 D C 1.471 177.815 176.300 0.073 0.000 1.003 627 D CA 1.603 55.630 54.000 0.045 0.000 0.846 627 D CB 0.006 40.831 40.800 0.041 0.000 0.949 627 D HN 0.339 nan 8.370 nan 0.000 0.446 628 K N -1.641 118.832 120.400 0.121 0.000 2.353 628 K HA 0.163 4.520 4.320 0.062 0.000 0.206 628 K C 0.159 176.902 176.600 0.239 0.000 1.191 628 K CA -0.169 56.220 56.287 0.169 0.000 0.897 628 K CB 1.349 33.973 32.500 0.207 0.000 1.283 628 K HN 0.038 nan 8.250 nan 0.000 0.477 629 F N 0.886 120.887 119.950 0.085 0.000 2.604 629 F HA 0.323 4.887 4.527 0.063 0.000 0.316 629 F C -1.802 173.990 175.800 -0.013 0.000 1.136 629 F CA -1.146 56.834 58.000 -0.033 0.000 0.989 629 F CB 1.419 40.286 39.000 -0.222 0.000 1.258 629 F HN -0.067 nan 8.300 nan 0.000 0.451 630 c N 7.213 125.277 118.600 -0.893 0.000 2.301 630 c HA 0.341 4.948 4.570 0.062 0.000 0.323 630 c C 1.311 174.663 174.090 -1.230 0.000 1.265 630 c CA -0.717 55.171 56.329 -0.736 0.000 1.503 630 c CB 0.510 42.797 42.510 -0.373 0.000 2.195 630 c HN 0.992 nan 8.230 nan 0.000 0.477 631 L N 2.499 123.037 121.223 -1.141 0.000 2.191 631 L HA 0.041 4.418 4.340 0.062 0.000 0.212 631 L C 1.109 177.409 176.870 -0.951 0.000 1.103 631 L CA 2.101 56.196 54.840 -1.242 0.000 0.769 631 L CB -0.392 40.805 42.059 -1.435 0.000 0.908 631 L HN 0.682 nan 8.230 nan 0.000 0.438 632 F N -0.596 119.130 119.950 -0.375 0.000 2.750 632 F HA 0.357 4.921 4.527 0.063 0.000 0.297 632 F C 0.420 176.130 175.800 -0.151 0.000 1.138 632 F CA -0.646 57.225 58.000 -0.215 0.000 1.346 632 F CB -0.312 38.562 39.000 -0.209 0.000 0.965 632 F HN -0.223 nan 8.300 nan 0.000 0.514 633 K N 0.299 120.640 120.400 -0.098 0.000 2.463 633 K HA 0.448 4.805 4.320 0.062 0.000 0.255 633 K C 0.457 177.016 176.600 -0.069 0.000 0.942 633 K CA 0.038 56.284 56.287 -0.067 0.000 0.814 633 K CB 1.902 34.335 32.500 -0.110 0.000 1.122 633 K HN 0.086 nan 8.250 nan 0.000 0.425 634 S N 0.354 116.059 115.700 0.009 0.000 2.820 634 S HA 0.128 4.635 4.470 0.062 0.000 0.265 634 S C -0.361 174.273 174.600 0.058 0.000 1.043 634 S CA -0.445 57.778 58.200 0.037 0.000 1.245 634 S CB 0.175 63.421 63.200 0.077 0.000 1.187 634 S HN 0.656 nan 8.310 nan 0.000 0.673 635 E N 1.160 121.389 120.200 0.049 0.000 2.663 635 E HA -0.143 4.244 4.350 0.062 0.000 0.190 635 E C -0.060 176.594 176.600 0.090 0.000 1.367 635 E CA 0.510 56.944 56.400 0.058 0.000 0.699 635 E CB -2.215 27.519 29.700 0.057 0.000 1.132 635 E HN 0.514 nan 8.360 nan 0.000 0.402 636 T N -0.992 113.616 114.554 0.090 0.000 6.500 636 T HA -0.305 4.083 4.350 0.062 0.000 0.302 636 T C 0.731 175.536 174.700 0.176 0.000 1.706 636 T CA 2.343 64.517 62.100 0.124 0.000 2.745 636 T CB -0.471 68.473 68.868 0.126 0.000 2.168 636 T HN 0.475 nan 8.240 nan 0.000 1.110 637 K N 0.503 120.998 120.400 0.158 0.000 2.358 637 K HA 0.235 4.592 4.320 0.062 0.000 0.200 637 K C 0.570 177.281 176.600 0.185 0.000 1.030 637 K CA 0.071 56.465 56.287 0.178 0.000 1.097 637 K CB 0.358 32.950 32.500 0.152 0.000 0.862 637 K HN 0.334 nan 8.250 nan 0.000 0.534 638 N N 2.073 120.878 118.700 0.175 0.000 2.669 638 N HA -0.200 4.577 4.740 0.062 0.000 0.266 638 N C -1.013 174.617 175.510 0.201 0.000 1.024 638 N CA 0.913 54.082 53.050 0.198 0.000 0.766 638 N CB -1.170 37.461 38.487 0.239 0.000 0.898 638 N HN 0.283 nan 8.380 nan 0.000 0.548 639 L N 1.071 122.394 121.223 0.166 0.000 2.275 639 L HA 0.330 4.708 4.340 0.062 0.000 0.288 639 L C 1.924 178.856 176.870 0.104 0.000 1.046 639 L CA -0.696 54.227 54.840 0.138 0.000 0.805 639 L CB 0.864 42.992 42.059 0.115 0.000 1.193 639 L HN 0.304 nan 8.230 nan 0.000 0.426 640 L N 1.224 122.475 121.223 0.048 0.000 3.888 640 L HA -0.339 4.038 4.340 0.062 0.000 0.362 640 L C -0.377 176.219 176.870 -0.456 0.000 0.963 640 L CA 1.625 56.367 54.840 -0.163 0.000 2.926 640 L CB -1.153 40.764 42.059 -0.237 0.000 0.851 640 L HN 0.430 nan 8.230 nan 0.000 0.728 641 F N -0.578 119.491 119.950 0.199 0.000 2.613 641 F HA 0.470 5.033 4.527 0.061 0.000 0.314 641 F C 0.557 176.479 175.800 0.203 0.000 1.075 641 F CA -0.989 57.158 58.000 0.246 0.000 0.945 641 F CB 0.814 40.014 39.000 0.334 0.000 1.310 641 F HN -0.158 nan 8.300 nan 0.000 0.467 642 N N 1.572 120.494 118.700 0.370 0.000 2.492 642 N HA 0.012 4.789 4.740 0.062 0.000 0.262 642 N C 0.436 176.036 175.510 0.150 0.000 1.202 642 N CA 0.203 53.373 53.050 0.201 0.000 0.926 642 N CB 0.837 39.363 38.487 0.065 0.000 1.078 642 N HN 0.590 nan 8.380 nan 0.000 0.454 643 D N 0.500 120.967 120.400 0.111 0.000 2.309 643 D HA -0.138 4.539 4.640 0.062 0.000 0.212 643 D C 1.041 177.347 176.300 0.009 0.000 0.968 643 D CA 0.984 55.032 54.000 0.079 0.000 0.882 643 D CB 0.006 40.844 40.800 0.063 0.000 0.918 643 D HN 0.598 nan 8.370 nan 0.000 0.503 644 N N 0.137 118.810 118.700 -0.045 0.000 2.314 644 N HA -0.062 4.716 4.740 0.062 0.000 0.200 644 N C -0.407 175.004 175.510 -0.165 0.000 1.135 644 N CA -0.008 52.983 53.050 -0.099 0.000 0.835 644 N CB -0.381 38.035 38.487 -0.119 0.000 0.989 644 N HN -0.253 nan 8.380 nan 0.000 0.478 645 T N 0.640 115.054 114.554 -0.233 0.000 2.814 645 T HA 0.029 4.416 4.350 0.062 0.000 0.297 645 T C 0.879 175.233 174.700 -0.577 0.000 0.956 645 T CA -0.283 61.537 62.100 -0.466 0.000 1.123 645 T CB 1.900 70.308 68.868 -0.766 0.000 0.902 645 T HN 0.247 nan 8.240 nan 0.000 0.528 646 E N 0.872 120.822 120.200 -0.417 0.000 2.140 646 E HA 0.044 4.431 4.350 0.062 0.000 0.191 646 E C 0.746 177.141 176.600 -0.341 0.000 0.973 646 E CA 0.503 56.729 56.400 -0.290 0.000 0.829 646 E CB 0.337 29.938 29.700 -0.165 0.000 0.781 646 E HN 0.875 nan 8.360 nan 0.000 0.466 647 c N -2.149 116.197 118.600 -0.424 0.000 3.275 647 c HA 0.521 5.129 4.570 0.062 0.000 0.340 647 c C -1.321 172.620 174.090 -0.248 0.000 1.366 647 c CA -1.349 54.812 56.329 -0.280 0.000 1.227 647 c CB 0.140 42.604 42.510 -0.077 0.000 1.512 647 c HN 0.076 nan 8.230 nan 0.000 0.461 648 L N 2.387 123.571 121.223 -0.065 0.000 2.264 648 L HA 0.673 5.051 4.340 0.062 0.000 0.289 648 L C 0.721 177.620 176.870 0.047 0.000 1.044 648 L CA -0.086 54.765 54.840 0.019 0.000 0.807 648 L CB 1.332 43.461 42.059 0.117 0.000 1.192 648 L HN 1.027 nan 8.230 nan 0.000 0.425 649 A N 4.381 127.233 122.820 0.053 0.000 2.312 649 A HA 0.510 4.867 4.320 0.062 0.000 0.326 649 A C -0.256 177.374 177.584 0.077 0.000 1.172 649 A CA -0.734 51.335 52.037 0.053 0.000 0.821 649 A CB 0.655 19.677 19.000 0.036 0.000 1.166 649 A HN 0.677 nan 8.150 nan 0.000 0.493 650 K N 1.591 122.030 120.400 0.065 0.000 2.414 650 K HA 0.159 4.516 4.320 0.062 0.000 0.272 650 K C 0.453 177.099 176.600 0.077 0.000 0.993 650 K CA -0.117 56.212 56.287 0.070 0.000 0.964 650 K CB 0.568 33.101 32.500 0.055 0.000 0.925 650 K HN 0.641 nan 8.250 nan 0.000 0.487 651 L N 1.256 122.534 121.223 0.091 0.000 2.004 651 L HA 0.048 4.425 4.340 0.062 0.000 0.205 651 L C 0.873 177.796 176.870 0.088 0.000 1.089 651 L CA 0.953 55.864 54.840 0.117 0.000 0.756 651 L CB -0.509 41.633 42.059 0.139 0.000 0.900 651 L HN 1.015 nan 8.230 nan 0.000 0.440 652 G N -1.214 107.632 108.800 0.077 0.000 3.172 652 G HA2 0.176 4.173 3.960 0.062 0.000 0.686 652 G HA3 0.176 4.173 3.960 0.062 0.000 0.686 652 G C 0.478 175.413 174.900 0.059 0.000 1.009 652 G CA -0.206 44.928 45.100 0.057 0.000 0.787 652 G HN 0.932 nan 8.290 nan 0.000 0.559 653 G N 1.548 110.378 108.800 0.050 0.000 2.179 653 G HA2 -0.036 3.961 3.960 0.062 0.000 0.220 653 G HA3 -0.036 3.961 3.960 0.062 0.000 0.220 653 G C 0.617 175.551 174.900 0.057 0.000 0.990 653 G CA 0.563 45.692 45.100 0.047 0.000 0.646 653 G HN 1.999 nan 8.290 nan 0.000 0.517 654 R N -0.321 120.217 120.500 0.064 0.000 2.828 654 R HA -0.157 4.220 4.340 0.062 0.000 0.233 654 R C -2.086 174.260 176.300 0.077 0.000 0.821 654 R CA 0.710 56.851 56.100 0.068 0.000 0.563 654 R CB -1.086 29.247 30.300 0.055 0.000 1.117 654 R HN 0.441 nan 8.270 nan 0.000 0.508 655 P HA -0.030 nan 4.420 nan 0.000 0.268 655 P C 0.342 177.717 177.300 0.125 0.000 1.204 655 P CA 0.060 63.234 63.100 0.122 0.000 0.768 655 P CB 0.925 32.745 31.700 0.200 0.000 0.842 656 T N 0.623 115.235 114.554 0.097 0.000 2.816 656 T HA 0.118 4.505 4.350 0.062 0.000 0.282 656 T C 1.171 175.955 174.700 0.140 0.000 0.993 656 T CA -0.257 61.905 62.100 0.105 0.000 0.994 656 T CB 0.220 69.112 68.868 0.039 0.000 1.025 656 T HN 0.486 nan 8.240 nan 0.000 0.529 657 Y N 0.189 120.548 120.300 0.099 0.000 2.315 657 Y HA 0.006 4.593 4.550 0.061 0.000 0.288 657 Y C 2.126 178.134 175.900 0.181 0.000 1.154 657 Y CA 1.497 59.683 58.100 0.143 0.000 1.229 657 Y CB -0.702 37.807 38.460 0.082 0.000 0.980 657 Y HN 0.770 nan 8.280 nan 0.000 0.540 658 E N 0.720 120.514 120.200 -0.676 0.000 2.072 658 E HA -0.159 4.228 4.350 0.062 0.000 0.190 658 E C 1.979 178.500 176.600 -0.131 0.000 0.982 658 E CA 1.410 57.507 56.400 -0.505 0.000 0.803 658 E CB -0.075 29.311 29.700 -0.525 0.000 0.755 658 E HN 0.783 nan 8.360 nan 0.000 0.453 659 E N -0.022 120.144 120.200 -0.056 0.000 2.216 659 E HA -0.180 4.207 4.350 0.062 0.000 0.192 659 E C 1.769 178.402 176.600 0.054 0.000 0.988 659 E CA 0.615 57.018 56.400 0.006 0.000 0.834 659 E CB -0.193 29.520 29.700 0.022 0.000 0.772 659 E HN 0.315 nan 8.360 nan 0.000 0.479 660 Y N 1.944 122.269 120.300 0.042 0.000 2.163 660 Y HA -0.093 4.495 4.550 0.063 0.000 0.288 660 Y C 1.943 177.909 175.900 0.110 0.000 1.136 660 Y CA 1.278 59.429 58.100 0.086 0.000 1.147 660 Y CB -0.057 38.480 38.460 0.128 0.000 0.987 660 Y HN -0.095 nan 8.280 nan 0.000 0.509 661 L N -0.008 121.314 121.223 0.166 0.000 2.291 661 L HA 0.117 4.494 4.340 0.062 0.000 0.214 661 L C 1.098 178.023 176.870 0.091 0.000 1.120 661 L CA 0.605 55.557 54.840 0.187 0.000 0.799 661 L CB -1.108 41.176 42.059 0.375 0.000 0.925 661 L HN 0.482 nan 8.230 nan 0.000 0.446 662 G N -0.881 107.931 108.800 0.021 0.000 2.705 662 G HA2 -0.219 3.778 3.960 0.062 0.000 0.686 662 G HA3 -0.219 3.778 3.960 0.062 0.000 0.686 662 G C 0.263 175.181 174.900 0.030 0.000 1.285 662 G CA -0.255 44.846 45.100 0.002 0.000 0.800 662 G HN -0.040 nan 8.290 nan 0.000 0.611 663 T N 0.542 115.100 114.554 0.006 0.000 2.857 663 T HA -0.028 4.359 4.350 0.062 0.000 0.266 663 T C 2.264 176.974 174.700 0.017 0.000 1.048 663 T CA 2.374 64.476 62.100 0.004 0.000 1.139 663 T CB -0.199 68.665 68.868 -0.007 0.000 0.874 663 T HN 0.798 nan 8.240 nan 0.000 0.455 664 E N 0.007 120.224 120.200 0.028 0.000 2.106 664 E HA -0.163 4.224 4.350 0.062 0.000 0.192 664 E C 1.980 178.629 176.600 0.082 0.000 0.984 664 E CA 0.962 57.383 56.400 0.035 0.000 0.806 664 E CB -0.507 29.205 29.700 0.021 0.000 0.750 664 E HN 0.492 nan 8.360 nan 0.000 0.458 665 Y N 2.113 122.380 120.300 -0.055 0.000 2.263 665 Y HA -0.095 4.493 4.550 0.064 0.000 0.292 665 Y C 2.169 178.029 175.900 -0.066 0.000 1.130 665 Y CA 0.654 58.716 58.100 -0.064 0.000 1.179 665 Y CB -0.302 38.121 38.460 -0.061 0.000 0.998 665 Y HN -0.109 nan 8.280 nan 0.000 0.532 666 V N 0.198 120.051 119.914 -0.102 0.000 2.407 666 V HA -0.308 3.849 4.120 0.062 0.000 0.248 666 V C 2.466 178.469 176.094 -0.153 0.000 1.055 666 V CA 2.457 64.656 62.300 -0.167 0.000 1.049 666 V CB -1.371 30.456 31.823 0.007 0.000 0.662 666 V HN 0.652 nan 8.190 nan 0.000 0.455 667 T N -1.400 113.107 114.554 -0.077 0.000 2.904 667 T HA -0.043 4.344 4.350 0.062 0.000 0.267 667 T C 1.964 176.611 174.700 -0.088 0.000 1.059 667 T CA 1.208 63.275 62.100 -0.056 0.000 1.137 667 T CB -0.369 68.485 68.868 -0.022 0.000 0.879 667 T HN 0.442 nan 8.240 nan 0.000 0.467 668 A N 2.370 125.132 122.820 -0.097 0.000 1.877 668 A HA 0.038 4.395 4.320 0.062 0.000 0.216 668 A C 2.401 179.880 177.584 -0.175 0.000 1.186 668 A CA 1.500 53.485 52.037 -0.086 0.000 0.620 668 A CB -0.761 18.244 19.000 0.008 0.000 0.822 668 A HN 0.475 nan 8.150 nan 0.000 0.443 669 I N 0.081 120.431 120.570 -0.365 0.000 2.208 669 I HA -0.263 3.944 4.170 0.062 0.000 0.245 669 I C 2.946 178.858 176.117 -0.342 0.000 1.097 669 I CA 1.494 62.489 61.300 -0.509 0.000 1.363 669 I CB -1.790 35.549 38.000 -1.103 0.000 1.051 669 I HN 0.373 nan 8.210 nan 0.000 0.413 670 A N 1.469 124.141 122.820 -0.246 0.000 1.851 670 A HA -0.231 4.126 4.320 0.062 0.000 0.216 670 A C 2.150 179.715 177.584 -0.030 0.000 1.195 670 A CA 1.988 53.990 52.037 -0.058 0.000 0.622 670 A CB -0.867 18.138 19.000 0.009 0.000 0.831 670 A HN 0.424 nan 8.150 nan 0.000 0.444 671 N N -0.286 118.390 118.700 -0.040 0.000 2.137 671 N HA -0.165 4.612 4.740 0.062 0.000 0.190 671 N C 1.602 177.109 175.510 -0.004 0.000 1.017 671 N CA 1.654 54.694 53.050 -0.016 0.000 0.859 671 N CB -0.513 37.961 38.487 -0.022 0.000 1.002 671 N HN 0.431 nan 8.380 nan 0.000 0.428 672 L N 1.879 123.085 121.223 -0.029 0.000 2.093 672 L HA -0.046 4.331 4.340 0.062 0.000 0.208 672 L C 1.775 178.683 176.870 0.063 0.000 1.085 672 L CA 1.681 56.521 54.840 0.000 0.000 0.755 672 L CB -0.415 41.610 42.059 -0.057 0.000 0.904 672 L HN -0.102 nan 8.230 nan 0.000 0.435 673 K N 0.169 120.591 120.400 0.037 0.000 2.209 673 K HA -0.149 4.208 4.320 0.062 0.000 0.204 673 K C 1.997 178.649 176.600 0.087 0.000 1.048 673 K CA 1.042 57.376 56.287 0.077 0.000 0.940 673 K CB -0.266 32.276 32.500 0.071 0.000 0.729 673 K HN 0.456 nan 8.250 nan 0.000 0.451 674 K N 0.428 120.868 120.400 0.066 0.000 2.074 674 K HA -0.149 4.208 4.320 0.062 0.000 0.209 674 K C 2.342 178.984 176.600 0.070 0.000 1.048 674 K CA 1.459 57.780 56.287 0.057 0.000 0.926 674 K CB -0.303 32.221 32.500 0.040 0.000 0.713 674 K HN 0.091 nan 8.250 nan 0.000 0.444 675 c N 0.393 119.054 118.600 0.103 0.000 2.393 675 c HA -0.087 4.520 4.570 0.062 0.000 0.276 675 c C 2.084 176.236 174.090 0.104 0.000 1.215 675 c CA 0.597 56.996 56.329 0.116 0.000 1.743 675 c CB -0.380 42.271 42.510 0.234 0.000 2.044 675 c HN 0.422 nan 8.230 nan 0.000 0.464 682 E N 0.367 120.571 120.200 0.008 0.000 2.373 682 E HA 0.777 5.164 4.350 0.062 0.000 0.251 682 E C -1.187 175.401 176.600 -0.021 0.000 0.923 682 E CA 0.398 56.795 56.400 -0.004 0.000 0.798 682 E CB 1.612 31.314 29.700 0.004 0.000 1.303 682 E HN 0.509 nan 8.360 nan 0.000 0.412 683 A N 2.257 125.050 122.820 -0.045 0.000 2.588 683 A HA 0.236 4.593 4.320 0.062 0.000 0.305 683 A C -0.972 176.550 177.584 -0.103 0.000 0.991 683 A CA -0.782 51.220 52.037 -0.059 0.000 0.784 683 A CB -0.048 18.924 19.000 -0.047 0.000 1.189 683 A HN 0.648 nan 8.150 nan 0.000 0.390 684 c N 2.792 121.329 118.600 -0.105 0.000 2.585 684 c HA 0.564 5.171 4.570 0.062 0.000 0.406 684 c C 1.767 175.729 174.090 -0.214 0.000 1.312 684 c CA 0.434 56.672 56.329 -0.152 0.000 1.924 684 c CB -0.284 42.176 42.510 -0.083 0.000 2.578 684 c HN 1.961 nan 8.230 nan 0.000 0.580 685 A N 4.624 127.199 122.820 -0.409 0.000 2.277 685 A HA 0.244 4.601 4.320 0.062 0.000 0.208 685 A C 0.279 177.431 177.584 -0.720 0.000 1.202 685 A CA 0.849 52.534 52.037 -0.587 0.000 0.762 685 A CB -0.480 18.070 19.000 -0.751 0.000 0.770 685 A HN 0.782 nan 8.150 nan 0.000 0.487 686 F N 0.000 119.931 119.950 -0.032 0.000 2.286 686 F HA 0.000 4.564 4.527 0.062 0.000 0.279 686 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 686 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574