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 2dxr_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.967 175.900 0.112 0.000 1.272 342 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 342 Y CB 0.000 38.189 38.460 -0.451 0.000 1.050 343 T N 1.057 116.116 114.554 0.843 0.000 8.355 343 T HA -0.306 4.071 4.350 0.045 0.000 0.394 343 T C 0.392 175.314 174.700 0.370 0.000 1.506 343 T CA 1.982 64.456 62.100 0.624 0.000 2.484 343 T CB -0.702 68.304 68.868 0.229 0.000 2.953 343 T HN 0.312 nan 8.240 nan 0.000 1.294 344 R N 0.715 121.467 120.500 0.420 0.000 2.409 344 R HA 0.521 4.888 4.340 0.045 0.000 0.313 344 R C -1.133 175.334 176.300 0.279 0.000 0.953 344 R CA -0.410 55.825 56.100 0.224 0.000 0.849 344 R CB 1.288 31.657 30.300 0.116 0.000 1.171 344 R HN 0.125 nan 8.270 nan 0.000 0.458 345 V N 5.087 125.101 119.914 0.167 0.000 2.439 345 V HA 0.278 4.425 4.120 0.045 0.000 0.282 345 V C -0.008 176.149 176.094 0.105 0.000 1.039 345 V CA -0.633 61.770 62.300 0.172 0.000 0.913 345 V CB 1.809 33.730 31.823 0.163 0.000 0.983 345 V HN 0.474 nan 8.190 nan 0.000 0.460 346 V N 5.022 125.001 119.914 0.109 0.000 2.370 346 V HA 0.326 4.473 4.120 0.045 0.000 0.279 346 V C -0.299 175.865 176.094 0.117 0.000 1.029 346 V CA -0.581 61.765 62.300 0.076 0.000 0.870 346 V CB 1.399 33.240 31.823 0.031 0.000 0.984 346 V HN 0.847 nan 8.190 nan 0.000 0.451 347 W N 5.201 126.463 121.300 -0.064 0.000 2.496 347 W HA 0.475 5.162 4.660 0.044 0.000 0.327 347 W C -0.539 175.976 176.519 -0.006 0.000 1.086 347 W CA -0.716 56.622 57.345 -0.012 0.000 1.222 347 W CB 1.828 31.289 29.460 0.002 0.000 1.304 347 W HN 0.584 nan 8.180 nan 0.000 0.547 348 c N 5.486 123.961 118.600 -0.207 0.000 2.281 348 c HA 0.776 5.373 4.570 0.045 0.000 0.325 348 c C 0.168 174.261 174.090 0.006 0.000 1.282 348 c CA -0.211 56.057 56.329 -0.100 0.000 1.640 348 c CB -0.575 41.816 42.510 -0.198 0.000 2.288 348 c HN 0.601 nan 8.230 nan 0.000 0.507 349 A N 5.117 127.992 122.820 0.091 0.000 2.317 349 A HA 0.695 5.043 4.320 0.045 0.000 0.327 349 A C -0.628 176.969 177.584 0.022 0.000 1.178 349 A CA -0.359 51.749 52.037 0.119 0.000 0.817 349 A CB 0.929 20.026 19.000 0.162 0.000 1.189 349 A HN 0.827 nan 8.150 nan 0.000 0.489 350 V N 2.850 122.769 119.914 0.008 0.000 2.320 350 V HA 0.590 4.737 4.120 0.045 0.000 0.265 350 V C 0.909 176.972 176.094 -0.051 0.000 1.048 350 V CA 0.979 63.250 62.300 -0.049 0.000 0.865 350 V CB -0.504 31.276 31.823 -0.071 0.000 1.043 350 V HN 1.922 nan 8.190 nan 0.000 0.474 351 G N 7.273 116.040 108.800 -0.056 0.000 2.746 351 G HA2 -0.103 3.884 3.960 0.045 0.000 0.685 351 G HA3 -0.103 3.884 3.960 0.045 0.000 0.685 351 G C -1.520 173.368 174.900 -0.019 0.000 1.350 351 G CA -0.245 44.821 45.100 -0.057 0.000 0.837 351 G HN 0.487 nan 8.290 nan 0.000 0.564 352 P HA -0.094 nan 4.420 nan 0.000 0.216 352 P C 1.252 178.564 177.300 0.021 0.000 1.150 352 P CA 1.935 65.035 63.100 0.001 0.000 0.837 352 P CB 0.108 31.804 31.700 -0.007 0.000 0.786 353 E N -0.063 120.152 120.200 0.026 0.000 2.112 353 E HA -0.111 4.266 4.350 0.045 0.000 0.190 353 E C 2.171 178.816 176.600 0.075 0.000 0.979 353 E CA 0.654 57.084 56.400 0.050 0.000 0.814 353 E CB -0.153 29.581 29.700 0.056 0.000 0.762 353 E HN 0.395 nan 8.360 nan 0.000 0.460 354 E N 0.801 121.048 120.200 0.078 0.000 2.150 354 E HA -0.195 4.182 4.350 0.045 0.000 0.193 354 E C 2.127 178.799 176.600 0.120 0.000 0.985 354 E CA 0.517 56.986 56.400 0.115 0.000 0.814 354 E CB 0.043 29.814 29.700 0.119 0.000 0.752 354 E HN 0.212 nan 8.360 nan 0.000 0.466 355 Q N 1.306 121.156 119.800 0.083 0.000 2.096 355 Q HA -0.263 4.105 4.340 0.045 0.000 0.204 355 Q C 2.088 178.129 176.000 0.068 0.000 0.982 355 Q CA 2.110 57.958 55.803 0.074 0.000 0.850 355 Q CB -0.003 28.759 28.738 0.040 0.000 0.901 355 Q HN 0.040 nan 8.270 nan 0.000 0.422 356 K N 0.516 120.953 120.400 0.062 0.000 2.103 356 K HA -0.147 4.201 4.320 0.045 0.000 0.204 356 K C 1.918 178.560 176.600 0.070 0.000 1.052 356 K CA 1.647 57.965 56.287 0.052 0.000 0.945 356 K CB -0.208 32.319 32.500 0.044 0.000 0.722 356 K HN 0.009 nan 8.250 nan 0.000 0.443 357 K N 0.145 120.611 120.400 0.110 0.000 2.211 357 K HA -0.120 4.227 4.320 0.045 0.000 0.203 357 K C 1.939 178.643 176.600 0.173 0.000 1.050 357 K CA 1.305 57.689 56.287 0.161 0.000 0.945 357 K CB -0.282 32.335 32.500 0.195 0.000 0.732 357 K HN 0.384 nan 8.250 nan 0.000 0.451 358 c N 0.996 119.694 118.600 0.162 0.000 2.486 358 c HA 0.018 4.615 4.570 0.045 0.000 0.279 358 c C 2.538 176.657 174.090 0.049 0.000 1.302 358 c CA 0.685 57.126 56.329 0.186 0.000 1.720 358 c CB -0.564 42.066 42.510 0.201 0.000 2.030 358 c HN 0.547 nan 8.230 nan 0.000 0.490 359 Q N -0.010 119.798 119.800 0.013 0.000 2.077 359 Q HA -0.280 4.087 4.340 0.045 0.000 0.206 359 Q C 2.365 178.296 176.000 -0.114 0.000 0.989 359 Q CA 2.185 57.961 55.803 -0.045 0.000 0.853 359 Q CB -0.189 28.534 28.738 -0.024 0.000 0.907 359 Q HN 0.733 nan 8.270 nan 0.000 0.418 360 Q N -0.884 118.839 119.800 -0.129 0.000 2.050 360 Q HA -0.208 4.159 4.340 0.045 0.000 0.202 360 Q C 1.764 177.392 176.000 -0.620 0.000 0.980 360 Q CA 1.344 56.974 55.803 -0.288 0.000 0.840 360 Q CB -0.286 28.333 28.738 -0.198 0.000 0.898 360 Q HN 0.496 nan 8.270 nan 0.000 0.424 361 W N 0.907 121.658 121.300 -0.915 0.000 2.338 361 W HA -0.185 4.503 4.660 0.046 0.000 0.304 361 W C 2.475 178.636 176.519 -0.597 0.000 1.212 361 W CA 1.622 58.322 57.345 -1.074 0.000 1.264 361 W CB -0.863 28.306 29.460 -0.485 0.000 1.142 361 W HN 0.046 nan 8.180 nan 0.000 0.512 362 S N -0.124 115.378 115.700 -0.330 0.000 2.356 362 S HA -0.296 4.201 4.470 0.045 0.000 0.223 362 S C 1.951 176.412 174.600 -0.231 0.000 1.032 362 S CA 1.943 59.949 58.200 -0.324 0.000 1.005 362 S CB -0.632 62.436 63.200 -0.220 0.000 0.867 362 S HN 0.451 nan 8.310 nan 0.000 0.449 363 Q N 0.170 119.845 119.800 -0.209 0.000 2.029 363 Q HA -0.167 4.200 4.340 0.045 0.000 0.209 363 Q C 2.312 178.227 176.000 -0.142 0.000 0.999 363 Q CA 2.163 57.872 55.803 -0.158 0.000 0.857 363 Q CB -0.203 28.440 28.738 -0.157 0.000 0.926 363 Q HN 0.507 nan 8.270 nan 0.000 0.415 364 Q N -0.574 119.091 119.800 -0.226 0.000 2.437 364 Q HA -0.066 4.301 4.340 0.045 0.000 0.210 364 Q C 1.736 177.773 176.000 0.062 0.000 0.972 364 Q CA 1.287 57.010 55.803 -0.132 0.000 0.903 364 Q CB 0.187 28.707 28.738 -0.363 0.000 0.967 364 Q HN 0.453 nan 8.270 nan 0.000 0.486 365 S N -1.578 114.120 115.700 -0.004 0.000 2.540 365 S HA 0.255 4.752 4.470 0.045 0.000 0.218 365 S C 1.170 175.799 174.600 0.049 0.000 0.977 365 S CA 0.306 58.575 58.200 0.115 0.000 0.918 365 S CB 0.278 63.477 63.200 -0.002 0.000 0.806 365 S HN 0.352 nan 8.310 nan 0.000 0.496 366 G N 1.499 110.303 108.800 0.006 0.000 2.350 366 G HA2 -0.263 3.724 3.960 0.045 0.000 0.298 366 G HA3 -0.263 3.724 3.960 0.045 0.000 0.298 366 G C 0.258 175.148 174.900 -0.016 0.000 1.037 366 G CA 0.332 45.432 45.100 0.001 0.000 1.074 366 G HN 0.622 nan 8.290 nan 0.000 0.511 367 Q N -2.011 117.756 119.800 -0.054 0.000 2.452 367 Q HA -0.196 4.171 4.340 0.045 0.000 0.248 367 Q C 1.579 177.547 176.000 -0.054 0.000 0.874 367 Q CA 1.612 57.378 55.803 -0.062 0.000 1.208 367 Q CB -1.427 27.290 28.738 -0.035 0.000 1.569 367 Q HN 0.689 nan 8.270 nan 0.000 0.579 368 N N -1.072 117.597 118.700 -0.051 0.000 2.396 368 N HA 0.013 4.780 4.740 0.045 0.000 0.180 368 N C -0.075 175.376 175.510 -0.097 0.000 1.028 368 N CA 0.957 53.992 53.050 -0.026 0.000 0.893 368 N CB 0.505 39.015 38.487 0.038 0.000 0.967 368 N HN 0.137 nan 8.380 nan 0.000 0.440 369 V N 0.019 119.792 119.914 -0.235 0.000 2.638 369 V HA 0.370 4.517 4.120 0.045 0.000 0.306 369 V C -0.070 175.845 176.094 -0.297 0.000 1.052 369 V CA -0.626 61.451 62.300 -0.372 0.000 0.885 369 V CB 2.222 33.477 31.823 -0.945 0.000 0.999 369 V HN -0.114 nan 8.190 nan 0.000 0.424 370 T N 2.894 117.350 114.554 -0.163 0.000 2.924 370 T HA 0.532 4.909 4.350 0.045 0.000 0.291 370 T C -0.831 173.852 174.700 -0.028 0.000 1.045 370 T CA -0.284 61.761 62.100 -0.091 0.000 1.015 370 T CB 1.524 70.365 68.868 -0.045 0.000 1.103 370 T HN 0.734 nan 8.240 nan 0.000 0.496 371 c N 2.422 121.017 118.600 -0.008 0.000 2.379 371 c HA 0.923 5.521 4.570 0.045 0.000 0.323 371 c C 0.468 174.575 174.090 0.028 0.000 1.262 371 c CA -0.892 55.465 56.329 0.046 0.000 1.581 371 c CB 0.112 42.651 42.510 0.049 0.000 2.221 371 c HN 0.997 nan 8.230 nan 0.000 0.497 372 A N 2.604 125.444 122.820 0.033 0.000 2.356 372 A HA 0.923 5.270 4.320 0.045 0.000 0.323 372 A C -0.263 177.322 177.584 0.002 0.000 1.119 372 A CA -0.246 51.791 52.037 -0.000 0.000 0.790 372 A CB 0.948 19.933 19.000 -0.025 0.000 1.273 372 A HN 0.801 nan 8.150 nan 0.000 0.452 373 T N 0.628 115.173 114.554 -0.015 0.000 2.863 373 T HA 0.777 5.154 4.350 0.045 0.000 0.285 373 T C -0.279 174.394 174.700 -0.045 0.000 1.009 373 T CA 0.122 62.211 62.100 -0.018 0.000 0.989 373 T CB 1.722 70.585 68.868 -0.009 0.000 1.004 373 T HN 1.479 nan 8.240 nan 0.000 0.455 374 A N 0.810 123.595 122.820 -0.059 0.000 2.566 374 A HA 0.731 5.079 4.320 0.045 0.000 0.292 374 A C 0.714 178.249 177.584 -0.081 0.000 1.112 374 A CA -0.678 51.312 52.037 -0.078 0.000 0.707 374 A CB 1.322 20.258 19.000 -0.107 0.000 1.302 374 A HN 0.629 nan 8.150 nan 0.000 0.409 375 S N -0.117 115.533 115.700 -0.083 0.000 2.603 375 S HA 0.209 4.707 4.470 0.045 0.000 0.220 375 S C 0.609 175.143 174.600 -0.109 0.000 0.967 375 S CA 1.102 59.250 58.200 -0.087 0.000 0.920 375 S CB -0.348 62.810 63.200 -0.071 0.000 0.773 375 S HN 1.334 nan 8.310 nan 0.000 0.529 376 T N -3.843 110.639 114.554 -0.120 0.000 2.802 376 T HA 0.290 4.668 4.350 0.045 0.000 0.311 376 T C 0.754 175.344 174.700 -0.184 0.000 1.405 376 T CA -0.559 61.459 62.100 -0.136 0.000 1.016 376 T CB 1.036 69.844 68.868 -0.099 0.000 1.352 376 T HN -0.219 nan 8.240 nan 0.000 0.498 377 T N 1.061 115.464 114.554 -0.252 0.000 2.720 377 T HA -0.100 4.277 4.350 0.045 0.000 0.268 377 T C 1.394 175.871 174.700 -0.371 0.000 1.037 377 T CA 1.867 63.718 62.100 -0.414 0.000 1.144 377 T CB -0.613 67.713 68.868 -0.903 0.000 0.864 377 T HN 0.709 nan 8.240 nan 0.000 0.444 378 D N 1.263 121.497 120.400 -0.276 0.000 2.104 378 D HA -0.108 4.560 4.640 0.045 0.000 0.194 378 D C 1.995 178.110 176.300 -0.307 0.000 0.994 378 D CA 1.057 54.959 54.000 -0.164 0.000 0.830 378 D CB -0.436 40.397 40.800 0.055 0.000 0.959 378 D HN 0.307 nan 8.370 nan 0.000 0.452 379 D N -0.218 120.036 120.400 -0.242 0.000 2.144 379 D HA -0.103 4.564 4.640 0.045 0.000 0.199 379 D C 2.188 178.336 176.300 -0.253 0.000 0.984 379 D CA 0.446 54.296 54.000 -0.250 0.000 0.834 379 D CB -0.504 40.197 40.800 -0.164 0.000 0.955 379 D HN 0.203 nan 8.370 nan 0.000 0.465 380 c N 0.294 118.755 118.600 -0.231 0.000 2.413 380 c HA -0.082 4.515 4.570 0.045 0.000 0.277 380 c C 2.830 176.772 174.090 -0.246 0.000 1.265 380 c CA 0.091 56.289 56.329 -0.219 0.000 1.752 380 c CB -0.941 41.442 42.510 -0.211 0.000 1.998 380 c HN 0.318 nan 8.230 nan 0.000 0.489 381 I N -0.313 120.088 120.570 -0.283 0.000 2.252 381 I HA -0.154 4.043 4.170 0.045 0.000 0.245 381 I C 2.412 178.339 176.117 -0.317 0.000 1.102 381 I CA 1.179 62.321 61.300 -0.264 0.000 1.385 381 I CB -0.364 37.512 38.000 -0.207 0.000 1.064 381 I HN 0.102 nan 8.210 nan 0.000 0.414 382 V N 1.043 120.666 119.914 -0.484 0.000 2.252 382 V HA -0.328 3.819 4.120 0.045 0.000 0.249 382 V C 2.407 178.348 176.094 -0.254 0.000 1.056 382 V CA 1.954 63.987 62.300 -0.445 0.000 1.022 382 V CB -0.532 30.979 31.823 -0.521 0.000 0.641 382 V HN 0.372 nan 8.190 nan 0.000 0.445 383 L N -0.543 120.548 121.223 -0.220 0.000 2.079 383 L HA -0.193 4.174 4.340 0.045 0.000 0.210 383 L C 2.425 179.212 176.870 -0.138 0.000 1.081 383 L CA 1.327 56.073 54.840 -0.156 0.000 0.752 383 L CB -0.665 41.310 42.059 -0.140 0.000 0.896 383 L HN 0.245 nan 8.230 nan 0.000 0.433 384 V N -0.055 119.765 119.914 -0.157 0.000 2.358 384 V HA -0.262 3.885 4.120 0.045 0.000 0.246 384 V C 2.404 178.434 176.094 -0.107 0.000 1.047 384 V CA 1.423 63.644 62.300 -0.132 0.000 1.035 384 V CB -0.366 31.367 31.823 -0.150 0.000 0.658 384 V HN 0.330 nan 8.190 nan 0.000 0.452 385 L N -0.371 120.783 121.223 -0.115 0.000 2.012 385 L HA -0.255 4.112 4.340 0.045 0.000 0.210 385 L C 2.587 179.414 176.870 -0.072 0.000 1.073 385 L CA 1.911 56.700 54.840 -0.085 0.000 0.748 385 L CB -0.650 41.359 42.059 -0.083 0.000 0.891 385 L HN 0.236 nan 8.230 nan 0.000 0.431 386 K N -0.476 119.873 120.400 -0.084 0.000 2.152 386 K HA -0.114 4.233 4.320 0.045 0.000 0.206 386 K C 1.278 177.846 176.600 -0.054 0.000 1.048 386 K CA 1.256 57.503 56.287 -0.066 0.000 0.933 386 K CB -0.157 32.297 32.500 -0.076 0.000 0.721 386 K HN 0.505 nan 8.250 nan 0.000 0.447 387 G N -0.117 108.647 108.800 -0.059 0.000 2.184 387 G HA2 -0.223 3.764 3.960 0.045 0.000 0.206 387 G HA3 -0.223 3.764 3.960 0.045 0.000 0.206 387 G C 0.413 175.287 174.900 -0.043 0.000 0.995 387 G CA 0.278 45.350 45.100 -0.046 0.000 0.651 387 G HN 0.373 nan 8.290 nan 0.000 0.511 388 E N 0.052 120.220 120.200 -0.053 0.000 2.478 388 E HA 0.520 4.898 4.350 0.045 0.000 0.194 388 E C 1.058 177.629 176.600 -0.048 0.000 1.045 388 E CA 0.749 57.120 56.400 -0.047 0.000 0.868 388 E CB 0.421 30.089 29.700 -0.053 0.000 0.885 388 E HN 0.876 nan 8.360 nan 0.000 0.505 389 A N 0.031 122.814 122.820 -0.062 0.000 2.572 389 A HA 0.308 4.655 4.320 0.045 0.000 0.295 389 A C -0.545 176.995 177.584 -0.074 0.000 1.072 389 A CA -0.738 51.258 52.037 -0.068 0.000 0.691 389 A CB 1.388 20.326 19.000 -0.103 0.000 1.291 389 A HN -0.091 nan 8.150 nan 0.000 0.404 390 D N 0.075 120.438 120.400 -0.062 0.000 2.323 390 D HA 0.402 5.069 4.640 0.045 0.000 0.218 390 D C 0.657 176.884 176.300 -0.121 0.000 0.973 390 D CA 1.764 55.739 54.000 -0.042 0.000 0.890 390 D CB 0.781 41.617 40.800 0.059 0.000 1.011 390 D HN 0.899 nan 8.370 nan 0.000 0.499 391 A N 0.343 122.999 122.820 -0.273 0.000 2.597 391 A HA 0.622 4.969 4.320 0.045 0.000 0.292 391 A C -1.689 175.324 177.584 -0.952 0.000 1.057 391 A CA -0.774 50.983 52.037 -0.468 0.000 0.674 391 A CB 1.060 19.843 19.000 -0.362 0.000 1.278 391 A HN 0.135 nan 8.150 nan 0.000 0.416 392 L N -1.078 119.640 121.223 -0.840 0.000 2.671 392 L HA 0.782 5.149 4.340 0.045 0.000 0.259 392 L C -0.951 175.700 176.870 -0.364 0.000 1.021 392 L CA -0.988 53.326 54.840 -0.878 0.000 0.871 392 L CB 1.868 43.614 42.059 -0.521 0.000 1.472 392 L HN 0.606 nan 8.230 nan 0.000 0.410 393 N N 1.082 119.702 118.700 -0.135 0.000 2.488 393 N HA 0.692 5.460 4.740 0.045 0.000 0.274 393 N C -1.461 174.055 175.510 0.008 0.000 1.111 393 N CA -0.012 53.050 53.050 0.020 0.000 0.974 393 N CB 0.826 39.300 38.487 -0.021 0.000 1.089 393 N HN 0.675 nan 8.380 nan 0.000 0.465 394 L N 1.485 122.737 121.223 0.049 0.000 2.401 394 L HA 0.357 4.724 4.340 0.045 0.000 0.266 394 L C -0.254 176.585 176.870 -0.052 0.000 0.991 394 L CA -1.234 53.633 54.840 0.045 0.000 0.818 394 L CB 1.953 44.078 42.059 0.109 0.000 1.321 394 L HN 0.557 nan 8.230 nan 0.000 0.413 395 D N 1.214 121.413 120.400 -0.335 0.000 2.449 395 D HA 0.080 4.747 4.640 0.045 0.000 0.236 395 D C 1.367 177.731 176.300 0.107 0.000 1.149 395 D CA 0.777 54.491 54.000 -0.476 0.000 0.878 395 D CB 1.656 42.217 40.800 -0.398 0.000 1.198 395 D HN 0.619 nan 8.370 nan 0.000 0.446 396 G N 2.510 111.502 108.800 0.321 0.000 2.505 396 G HA2 -0.304 3.683 3.960 0.045 0.000 0.220 396 G HA3 -0.304 3.683 3.960 0.045 0.000 0.220 396 G C 1.453 176.591 174.900 0.397 0.000 1.145 396 G CA 0.889 46.238 45.100 0.414 0.000 0.761 396 G HN 0.673 nan 8.290 nan 0.000 0.571 397 G N -0.269 108.684 108.800 0.255 0.000 2.469 397 G HA2 -0.231 3.757 3.960 0.045 0.000 0.220 397 G HA3 -0.231 3.757 3.960 0.045 0.000 0.220 397 G C 1.601 176.563 174.900 0.102 0.000 1.136 397 G CA 1.179 46.345 45.100 0.109 0.000 0.759 397 G HN 0.480 nan 8.290 nan 0.000 0.562 398 Y N 0.039 120.443 120.300 0.173 0.000 2.448 398 Y HA 0.299 4.878 4.550 0.048 0.000 0.289 398 Y C 2.622 178.599 175.900 0.129 0.000 1.114 398 Y CA -0.588 57.587 58.100 0.126 0.000 1.235 398 Y CB -0.182 38.315 38.460 0.062 0.000 1.045 398 Y HN 0.125 nan 8.280 nan 0.000 0.554 399 I N -1.058 119.700 120.570 0.313 0.000 2.286 399 I HA -0.365 3.832 4.170 0.045 0.000 0.248 399 I C 2.248 178.499 176.117 0.224 0.000 1.115 399 I CA 1.579 63.027 61.300 0.246 0.000 1.392 399 I CB -0.379 37.811 38.000 0.316 0.000 1.065 399 I HN 0.206 nan 8.210 nan 0.000 0.418 400 Y N 1.658 122.061 120.300 0.172 0.000 2.145 400 Y HA -0.294 4.284 4.550 0.047 0.000 0.286 400 Y C 2.693 178.584 175.900 -0.016 0.000 1.145 400 Y CA 2.282 60.459 58.100 0.130 0.000 1.148 400 Y CB -0.572 37.934 38.460 0.077 0.000 0.981 400 Y HN 0.033 nan 8.280 nan 0.000 0.507 401 T N 0.822 115.460 114.554 0.140 0.000 2.580 401 T HA -0.293 4.084 4.350 0.045 0.000 0.265 401 T C 2.092 176.748 174.700 -0.074 0.000 1.063 401 T CA 2.049 64.171 62.100 0.037 0.000 1.170 401 T CB -1.009 67.981 68.868 0.204 0.000 0.863 401 T HN 0.515 nan 8.240 nan 0.000 0.418 402 A N 1.191 124.005 122.820 -0.010 0.000 1.978 402 A HA 0.042 4.389 4.320 0.045 0.000 0.220 402 A C 2.566 180.013 177.584 -0.229 0.000 1.170 402 A CA 2.050 54.051 52.037 -0.059 0.000 0.636 402 A CB -1.356 17.627 19.000 -0.028 0.000 0.810 402 A HN 0.548 nan 8.150 nan 0.000 0.448 403 G N -0.302 108.219 108.800 -0.466 0.000 2.414 403 G HA2 -0.207 3.780 3.960 0.045 0.000 0.215 403 G HA3 -0.207 3.780 3.960 0.045 0.000 0.215 403 G C 1.559 175.890 174.900 -0.947 0.000 1.188 403 G CA 0.874 45.367 45.100 -1.012 0.000 0.783 403 G HN 0.537 nan 8.290 nan 0.000 0.537 404 K N -0.344 119.566 120.400 -0.817 0.000 2.362 404 K HA -0.093 4.254 4.320 0.045 0.000 0.202 404 K C 1.858 178.314 176.600 -0.239 0.000 1.045 404 K CA 0.892 56.916 56.287 -0.438 0.000 0.936 404 K CB -0.280 31.993 32.500 -0.378 0.000 0.747 404 K HN 0.347 nan 8.250 nan 0.000 0.467 405 c N -0.139 118.337 118.600 -0.206 0.000 2.791 405 c HA 0.237 4.834 4.570 0.045 0.000 0.270 405 c C 1.463 175.505 174.090 -0.080 0.000 1.257 405 c CA 0.140 56.417 56.329 -0.086 0.000 1.699 405 c CB -0.454 42.062 42.510 0.010 0.000 1.904 405 c HN 0.741 nan 8.230 nan 0.000 0.603 406 G N 0.640 109.370 108.800 -0.117 0.000 2.176 406 G HA2 -0.182 3.805 3.960 0.045 0.000 0.232 406 G HA3 -0.182 3.805 3.960 0.045 0.000 0.232 406 G C 0.047 174.911 174.900 -0.060 0.000 0.986 406 G CA -0.337 44.722 45.100 -0.068 0.000 0.643 406 G HN 0.465 nan 8.290 nan 0.000 0.522 407 L N 0.904 122.074 121.223 -0.088 0.000 2.436 407 L HA 0.622 4.989 4.340 0.045 0.000 0.265 407 L C 0.996 177.843 176.870 -0.038 0.000 1.168 407 L CA -0.482 54.318 54.840 -0.065 0.000 0.815 407 L CB 1.359 43.372 42.059 -0.077 0.000 1.109 407 L HN 0.367 nan 8.230 nan 0.000 0.462 408 V N 0.078 119.984 119.914 -0.012 0.000 2.789 408 V HA 0.618 4.765 4.120 0.045 0.000 0.311 408 V C -2.584 173.510 176.094 0.000 0.000 1.073 408 V CA -2.207 60.108 62.300 0.023 0.000 0.921 408 V CB 1.700 33.544 31.823 0.035 0.000 1.009 408 V HN 0.548 nan 8.190 nan 0.000 0.426 409 P HA 0.296 nan 4.420 nan 0.000 0.271 409 P C 0.126 177.396 177.300 -0.049 0.000 1.218 409 P CA 0.024 63.062 63.100 -0.103 0.000 0.780 409 P CB 2.056 33.572 31.700 -0.306 0.000 0.901 410 V N 2.341 122.241 119.914 -0.024 0.000 3.001 410 V HA 0.228 4.376 4.120 0.045 0.000 0.228 410 V C 0.836 176.963 176.094 0.055 0.000 1.204 410 V CA 0.702 63.023 62.300 0.036 0.000 1.247 410 V CB -0.269 31.601 31.823 0.078 0.000 1.093 410 V HN 0.359 nan 8.190 nan 0.000 0.504 411 L N -0.464 120.808 121.223 0.081 0.000 2.376 411 L HA 0.888 5.255 4.340 0.045 0.000 0.258 411 L C -0.771 176.169 176.870 0.116 0.000 1.013 411 L CA -0.586 54.321 54.840 0.110 0.000 0.822 411 L CB 2.103 44.258 42.059 0.161 0.000 1.388 411 L HN 0.203 nan 8.230 nan 0.000 0.413 412 A N 0.456 123.357 122.820 0.134 0.000 2.380 412 A HA 0.640 4.988 4.320 0.045 0.000 0.315 412 A C -0.825 176.858 177.584 0.165 0.000 1.101 412 A CA -0.577 51.567 52.037 0.177 0.000 0.771 412 A CB 1.122 20.277 19.000 0.258 0.000 1.287 412 A HN 0.728 nan 8.150 nan 0.000 0.436 413 E N 0.777 121.088 120.200 0.185 0.000 2.376 413 E HA 0.102 4.479 4.350 0.045 0.000 0.266 413 E C -0.644 175.978 176.600 0.037 0.000 1.009 413 E CA 0.269 56.718 56.400 0.082 0.000 0.902 413 E CB 0.507 30.274 29.700 0.111 0.000 0.972 413 E HN 0.580 nan 8.360 nan 0.000 0.439 414 N N 2.030 120.703 118.700 -0.045 0.000 2.354 414 N HA 0.196 4.963 4.740 0.045 0.000 0.287 414 N C -0.964 174.487 175.510 -0.098 0.000 1.016 414 N CA -0.698 52.327 53.050 -0.043 0.000 0.871 414 N CB 1.112 39.582 38.487 -0.028 0.000 1.299 414 N HN 0.373 nan 8.380 nan 0.000 0.482 415 R N 1.327 121.777 120.500 -0.085 0.000 2.643 415 R HA 0.311 4.678 4.340 0.045 0.000 0.272 415 R C -0.441 175.809 176.300 -0.084 0.000 0.995 415 R CA -0.979 55.056 56.100 -0.108 0.000 1.032 415 R CB 0.992 31.220 30.300 -0.120 0.000 1.126 415 R HN 0.346 nan 8.270 nan 0.000 0.505 416 K N 1.529 121.877 120.400 -0.087 0.000 2.419 416 K HA 0.057 4.404 4.320 0.045 0.000 0.282 416 K C -0.586 175.971 176.600 -0.072 0.000 1.056 416 K CA -0.145 56.100 56.287 -0.070 0.000 1.035 416 K CB 0.560 33.019 32.500 -0.067 0.000 0.921 416 K HN 0.758 nan 8.250 nan 0.000 0.472 417 S N 1.816 117.486 115.700 -0.051 0.000 2.718 417 S HA 0.237 4.734 4.470 0.045 0.000 0.300 417 S C 0.895 175.467 174.600 -0.046 0.000 1.117 417 S CA -0.400 57.768 58.200 -0.052 0.000 1.002 417 S CB 1.666 64.851 63.200 -0.025 0.000 1.092 417 S HN 0.670 nan 8.310 nan 0.000 0.542 418 S N 0.249 115.915 115.700 -0.057 0.000 2.387 418 S HA 0.172 4.669 4.470 0.045 0.000 0.221 418 S C 0.784 175.361 174.600 -0.038 0.000 1.041 418 S CA 0.113 58.282 58.200 -0.051 0.000 0.959 418 S CB -0.463 62.697 63.200 -0.066 0.000 0.843 418 S HN 0.730 nan 8.310 nan 0.000 0.488 419 K N 1.215 121.585 120.400 -0.050 0.000 2.118 419 K HA 0.141 4.488 4.320 0.045 0.000 0.264 419 K C -0.823 175.781 176.600 0.007 0.000 1.000 419 K CA -0.121 56.125 56.287 -0.068 0.000 0.929 419 K CB 0.019 32.435 32.500 -0.141 0.000 1.021 419 K HN 0.541 nan 8.250 nan 0.000 0.463 420 H N 0.026 119.079 119.070 -0.029 0.000 2.889 420 H HA -0.133 4.451 4.556 0.046 0.000 0.324 420 H C 0.685 175.999 175.328 -0.024 0.000 1.274 420 H CA 0.541 56.575 56.048 -0.024 0.000 1.176 420 H CB -1.091 28.657 29.762 -0.024 0.000 1.479 420 H HN 0.705 nan 8.280 nan 0.000 0.438 421 S N -1.914 113.838 115.700 0.087 0.000 2.458 421 S HA -0.126 4.372 4.470 0.045 0.000 0.223 421 S C 2.219 176.837 174.600 0.030 0.000 1.019 421 S CA 0.513 58.736 58.200 0.038 0.000 0.937 421 S CB 0.209 63.416 63.200 0.013 0.000 0.788 421 S HN 0.510 nan 8.310 nan 0.000 0.511 422 S N 2.429 118.153 115.700 0.041 0.000 2.368 422 S HA 0.064 4.561 4.470 0.045 0.000 0.225 422 S C 0.823 175.429 174.600 0.011 0.000 1.030 422 S CA 0.377 58.592 58.200 0.025 0.000 0.999 422 S CB -0.938 62.281 63.200 0.032 0.000 0.844 422 S HN 0.489 nan 8.310 nan 0.000 0.459 423 L N 1.925 123.151 121.223 0.004 0.000 2.395 423 L HA 0.416 4.783 4.340 0.045 0.000 0.269 423 L C 0.211 177.065 176.870 -0.027 0.000 1.133 423 L CA -0.611 54.211 54.840 -0.030 0.000 0.812 423 L CB 0.341 42.346 42.059 -0.091 0.000 1.125 423 L HN 0.112 nan 8.230 nan 0.000 0.452 424 D N -0.071 120.313 120.400 -0.026 0.000 2.372 424 D HA 0.018 4.685 4.640 0.045 0.000 0.243 424 D C 0.835 177.121 176.300 -0.023 0.000 1.121 424 D CA -0.121 53.868 54.000 -0.018 0.000 0.898 424 D CB 1.345 42.138 40.800 -0.012 0.000 1.202 424 D HN 0.609 nan 8.370 nan 0.000 0.428 425 c N 2.506 121.096 118.600 -0.016 0.000 2.401 425 c HA -0.162 4.436 4.570 0.045 0.000 0.276 425 c C 2.399 176.482 174.090 -0.012 0.000 1.233 425 c CA 1.007 57.325 56.329 -0.017 0.000 1.753 425 c CB -0.899 41.602 42.510 -0.016 0.000 2.029 425 c HN 0.593 nan 8.230 nan 0.000 0.478 426 V N 0.791 120.704 119.914 -0.002 0.000 2.515 426 V HA -0.134 4.013 4.120 0.045 0.000 0.250 426 V C 2.215 178.312 176.094 0.006 0.000 1.058 426 V CA 1.824 64.131 62.300 0.011 0.000 1.064 426 V CB -0.637 31.198 31.823 0.021 0.000 0.675 426 V HN 0.602 nan 8.190 nan 0.000 0.461 427 L N -0.962 120.253 121.223 -0.013 0.000 2.554 427 L HA 0.189 4.556 4.340 0.045 0.000 0.225 427 L C 1.429 178.262 176.870 -0.061 0.000 1.104 427 L CA 0.014 54.839 54.840 -0.025 0.000 0.866 427 L CB -0.036 42.006 42.059 -0.029 0.000 1.047 427 L HN 0.188 nan 8.230 nan 0.000 0.468 428 R N 2.336 122.791 120.500 -0.075 0.000 2.489 428 R HA 0.154 4.522 4.340 0.045 0.000 0.287 428 R C -2.258 173.979 176.300 -0.105 0.000 1.053 428 R CA -1.478 54.540 56.100 -0.137 0.000 1.036 428 R CB 0.621 30.867 30.300 -0.091 0.000 0.966 428 R HN -0.139 nan 8.270 nan 0.000 0.432 429 P HA -0.007 nan 4.420 nan 0.000 0.268 429 P C -0.622 176.687 177.300 0.015 0.000 1.205 429 P CA 0.012 63.083 63.100 -0.048 0.000 0.771 429 P CB 0.679 32.359 31.700 -0.033 0.000 0.858 430 T N -1.261 113.314 114.554 0.035 0.000 2.907 430 T HA 0.168 4.545 4.350 0.045 0.000 0.298 430 T C 0.767 175.475 174.700 0.013 0.000 1.017 430 T CA -0.233 61.890 62.100 0.039 0.000 1.118 430 T CB 0.743 69.656 68.868 0.075 0.000 0.948 430 T HN 0.370 nan 8.240 nan 0.000 0.531 431 E N 1.284 121.483 120.200 -0.000 0.000 2.431 431 E HA 0.361 4.738 4.350 0.045 0.000 0.200 431 E C 1.137 177.690 176.600 -0.078 0.000 0.995 431 E CA 0.172 56.553 56.400 -0.032 0.000 0.915 431 E CB 0.093 29.774 29.700 -0.031 0.000 0.930 431 E HN 1.145 nan 8.360 nan 0.000 0.496 432 G N 0.782 109.539 108.800 -0.071 0.000 2.814 432 G HA2 -0.261 3.727 3.960 0.045 0.000 0.677 432 G HA3 -0.261 3.727 3.960 0.045 0.000 0.677 432 G C -0.715 174.118 174.900 -0.111 0.000 1.429 432 G CA -0.175 44.831 45.100 -0.156 0.000 0.868 432 G HN 0.218 nan 8.290 nan 0.000 0.553 433 Y N -2.258 117.949 120.300 -0.155 0.000 2.630 433 Y HA 0.823 5.397 4.550 0.040 0.000 0.337 433 Y C 0.165 175.946 175.900 -0.198 0.000 1.051 433 Y CA -2.028 55.963 58.100 -0.181 0.000 1.121 433 Y CB 1.246 39.589 38.460 -0.196 0.000 1.299 433 Y HN 0.563 nan 8.280 nan 0.000 0.498 434 L N 2.951 124.190 121.223 0.026 0.000 2.260 434 L HA 0.632 4.999 4.340 0.045 0.000 0.289 434 L C 0.231 177.149 176.870 0.080 0.000 1.057 434 L CA -1.034 53.753 54.840 -0.089 0.000 0.811 434 L CB 0.969 42.941 42.059 -0.145 0.000 1.184 434 L HN 0.912 nan 8.230 nan 0.000 0.429 435 A N 4.527 127.386 122.820 0.065 0.000 2.488 435 A HA 0.543 4.890 4.320 0.045 0.000 0.249 435 A C 0.010 177.690 177.584 0.161 0.000 1.083 435 A CA -0.251 51.879 52.037 0.154 0.000 0.768 435 A CB 0.416 19.479 19.000 0.105 0.000 1.017 435 A HN 0.597 nan 8.150 nan 0.000 0.496 436 V N -1.273 118.755 119.914 0.189 0.000 3.130 436 V HA 0.937 5.084 4.120 0.045 0.000 0.310 436 V C -0.066 176.170 176.094 0.238 0.000 1.158 436 V CA -0.558 61.856 62.300 0.190 0.000 1.029 436 V CB 1.437 33.348 31.823 0.147 0.000 1.057 436 V HN 1.679 nan 8.190 nan 0.000 0.436 437 A N 1.618 124.577 122.820 0.231 0.000 2.303 437 A HA 0.894 5.241 4.320 0.045 0.000 0.320 437 A C -0.610 177.016 177.584 0.070 0.000 1.192 437 A CA -0.630 51.502 52.037 0.160 0.000 0.821 437 A CB 1.268 20.480 19.000 0.353 0.000 1.188 437 A HN 1.344 nan 8.150 nan 0.000 0.492 438 V N 2.532 122.437 119.914 -0.014 0.000 2.815 438 V HA 0.783 4.930 4.120 0.045 0.000 0.314 438 V C 0.151 176.275 176.094 0.050 0.000 1.064 438 V CA -0.410 61.934 62.300 0.074 0.000 0.952 438 V CB 1.427 33.334 31.823 0.141 0.000 1.020 438 V HN 1.287 nan 8.190 nan 0.000 0.439 439 V N 0.485 120.480 119.914 0.135 0.000 3.181 439 V HA 0.760 4.907 4.120 0.045 0.000 0.308 439 V C -0.835 175.349 176.094 0.149 0.000 1.214 439 V CA -1.349 61.009 62.300 0.097 0.000 1.053 439 V CB 2.165 34.015 31.823 0.045 0.000 1.069 439 V HN 0.646 nan 8.190 nan 0.000 0.441 440 K N 1.665 122.084 120.400 0.032 0.000 2.368 440 K HA 0.315 4.662 4.320 0.045 0.000 0.282 440 K C 1.058 177.607 176.600 -0.084 0.000 1.035 440 K CA 0.432 56.658 56.287 -0.101 0.000 0.973 440 K CB 1.042 33.462 32.500 -0.133 0.000 0.957 440 K HN 0.856 nan 8.250 nan 0.000 0.474 441 K N 2.893 123.214 120.400 -0.132 0.000 2.063 441 K HA -0.192 4.155 4.320 0.045 0.000 0.208 441 K C 1.434 177.991 176.600 -0.072 0.000 1.048 441 K CA 1.672 57.911 56.287 -0.079 0.000 0.928 441 K CB -0.051 32.393 32.500 -0.093 0.000 0.713 441 K HN 0.643 nan 8.250 nan 0.000 0.442 442 A N 1.569 124.329 122.820 -0.101 0.000 2.024 442 A HA -0.161 4.186 4.320 0.045 0.000 0.220 442 A C 1.348 178.900 177.584 -0.053 0.000 1.164 442 A CA 1.273 53.264 52.037 -0.076 0.000 0.643 442 A CB -0.522 18.424 19.000 -0.089 0.000 0.806 442 A HN 0.396 nan 8.150 nan 0.000 0.451 443 N N 1.615 120.284 118.700 -0.051 0.000 3.178 443 N HA 0.074 4.841 4.740 0.045 0.000 0.300 443 N C -0.665 174.835 175.510 -0.016 0.000 1.242 443 N CA 0.038 53.069 53.050 -0.032 0.000 1.192 443 N CB -0.431 38.037 38.487 -0.031 0.000 1.463 443 N HN 0.558 nan 8.380 nan 0.000 0.539 444 E N -0.606 119.585 120.200 -0.016 0.000 2.408 444 E HA 0.263 4.640 4.350 0.045 0.000 0.259 444 E C 1.095 177.696 176.600 0.002 0.000 1.110 444 E CA 0.284 56.681 56.400 -0.006 0.000 0.929 444 E CB 0.391 30.085 29.700 -0.009 0.000 0.971 444 E HN 0.451 nan 8.360 nan 0.000 0.438 445 G N 1.225 110.031 108.800 0.010 0.000 2.196 445 G HA2 -0.294 3.693 3.960 0.045 0.000 0.268 445 G HA3 -0.294 3.693 3.960 0.045 0.000 0.268 445 G C -0.059 174.853 174.900 0.020 0.000 0.975 445 G CA 0.332 45.441 45.100 0.015 0.000 0.648 445 G HN 0.339 nan 8.290 nan 0.000 0.538 446 L N 2.752 123.989 121.223 0.023 0.000 2.295 446 L HA 0.681 5.048 4.340 0.045 0.000 0.288 446 L C 0.867 177.775 176.870 0.063 0.000 1.079 446 L CA 0.411 55.270 54.840 0.033 0.000 0.830 446 L CB 0.355 42.429 42.059 0.025 0.000 1.200 446 L HN 0.502 nan 8.230 nan 0.000 0.438 447 T N 0.697 115.298 114.554 0.079 0.000 2.883 447 T HA 0.174 4.551 4.350 0.045 0.000 0.284 447 T C 0.808 175.623 174.700 0.192 0.000 1.041 447 T CA -0.589 61.594 62.100 0.138 0.000 1.007 447 T CB 0.498 69.445 68.868 0.132 0.000 1.220 447 T HN 0.654 nan 8.240 nan 0.000 0.552 448 W N 1.038 122.394 121.300 0.094 0.000 2.341 448 W HA -0.138 4.542 4.660 0.033 0.000 0.283 448 W C 0.662 177.259 176.519 0.130 0.000 1.215 448 W CA 1.380 58.803 57.345 0.129 0.000 1.211 448 W CB -0.349 29.174 29.460 0.106 0.000 1.131 448 W HN 0.618 nan 8.180 nan 0.000 0.552 449 N N -0.093 118.706 118.700 0.165 0.000 2.412 449 N HA -0.077 4.690 4.740 0.045 0.000 0.184 449 N C 0.980 176.491 175.510 0.002 0.000 1.101 449 N CA 1.310 54.411 53.050 0.086 0.000 0.881 449 N CB 0.050 38.615 38.487 0.129 0.000 0.969 449 N HN 0.090 nan 8.380 nan 0.000 0.459 450 S N -0.851 114.840 115.700 -0.015 0.000 2.809 450 S HA 0.310 4.807 4.470 0.045 0.000 0.248 450 S C 1.103 175.654 174.600 -0.082 0.000 1.071 450 S CA -0.465 57.706 58.200 -0.049 0.000 1.059 450 S CB -0.386 62.804 63.200 -0.016 0.000 0.923 450 S HN 0.050 nan 8.310 nan 0.000 0.516 451 L N 0.663 121.814 121.223 -0.119 0.000 2.313 451 L HA 0.186 4.553 4.340 0.045 0.000 0.214 451 L C 1.481 178.142 176.870 -0.349 0.000 1.119 451 L CA 0.589 55.380 54.840 -0.081 0.000 0.809 451 L CB -0.129 41.935 42.059 0.007 0.000 0.933 451 L HN 0.352 nan 8.230 nan 0.000 0.449 452 K N 1.171 121.179 120.400 -0.653 0.000 2.484 452 K HA -0.099 4.248 4.320 0.045 0.000 0.280 452 K C -0.122 176.157 176.600 -0.534 0.000 1.013 452 K CA 0.474 56.117 56.287 -1.075 0.000 1.029 452 K CB 0.400 32.399 32.500 -0.834 0.000 0.902 452 K HN 0.103 nan 8.250 nan 0.000 0.481 453 D N 1.182 121.290 120.400 -0.486 0.000 3.077 453 D HA -0.154 4.513 4.640 0.045 0.000 0.212 453 D C -0.347 175.927 176.300 -0.043 0.000 1.125 453 D CA 1.184 55.072 54.000 -0.186 0.000 0.970 453 D CB -0.348 40.359 40.800 -0.156 0.000 1.110 453 D HN 0.460 nan 8.370 nan 0.000 0.419 454 K N 0.321 120.744 120.400 0.039 0.000 2.240 454 K HA 0.477 4.824 4.320 0.045 0.000 0.237 454 K C 0.745 177.481 176.600 0.228 0.000 1.027 454 K CA -0.408 55.955 56.287 0.126 0.000 0.937 454 K CB 0.875 33.448 32.500 0.122 0.000 1.171 454 K HN -0.036 nan 8.250 nan 0.000 0.479 455 K N 1.192 121.648 120.400 0.093 0.000 2.240 455 K HA 0.235 4.582 4.320 0.045 0.000 0.271 455 K C -0.368 176.161 176.600 -0.118 0.000 1.018 455 K CA -0.360 55.943 56.287 0.027 0.000 0.874 455 K CB 1.232 33.734 32.500 0.002 0.000 1.098 455 K HN 0.615 nan 8.250 nan 0.000 0.458 456 S N 0.895 116.453 115.700 -0.237 0.000 2.509 456 S HA 0.468 4.965 4.470 0.045 0.000 0.297 456 S C -0.244 174.294 174.600 -0.103 0.000 1.118 456 S CA -0.890 57.066 58.200 -0.408 0.000 1.074 456 S CB 0.949 63.592 63.200 -0.928 0.000 1.038 456 S HN 0.567 nan 8.310 nan 0.000 0.498 457 c N 3.842 122.336 118.600 -0.178 0.000 2.301 457 c HA 0.573 5.170 4.570 0.045 0.000 0.323 457 c C 0.071 174.174 174.090 0.022 0.000 1.265 457 c CA -0.654 55.659 56.329 -0.026 0.000 1.503 457 c CB -1.028 41.399 42.510 -0.139 0.000 2.195 457 c HN 0.888 nan 8.230 nan 0.000 0.477 458 H N 1.289 120.452 119.070 0.154 0.000 2.529 458 H HA 0.249 4.836 4.556 0.051 0.000 0.348 458 H C 1.067 176.469 175.328 0.124 0.000 1.152 458 H CA -0.139 56.049 56.048 0.233 0.000 1.202 458 H CB 1.879 31.847 29.762 0.342 0.000 1.562 458 H HN 0.692 nan 8.280 nan 0.000 0.515 459 T N 0.532 115.191 114.554 0.176 0.000 2.607 459 T HA 0.024 4.401 4.350 0.045 0.000 0.267 459 T C 0.869 175.508 174.700 -0.103 0.000 1.049 459 T CA 0.892 62.952 62.100 -0.067 0.000 1.162 459 T CB 0.071 68.795 68.868 -0.239 0.000 0.863 459 T HN 0.736 nan 8.240 nan 0.000 0.424 460 A N -0.490 122.341 122.820 0.019 0.000 2.569 460 A HA 0.562 4.909 4.320 0.045 0.000 0.292 460 A C -0.634 176.926 177.584 -0.040 0.000 1.032 460 A CA -0.809 51.257 52.037 0.047 0.000 0.669 460 A CB 0.721 19.799 19.000 0.130 0.000 1.290 460 A HN 0.352 nan 8.150 nan 0.000 0.422 461 V N 2.052 121.820 119.914 -0.243 0.000 2.901 461 V HA 0.215 4.362 4.120 0.045 0.000 0.307 461 V C 0.910 176.779 176.094 -0.376 0.000 1.084 461 V CA 1.864 63.754 62.300 -0.683 0.000 1.184 461 V CB 0.414 31.745 31.823 -0.820 0.000 0.941 461 V HN 1.094 nan 8.190 nan 0.000 0.493 462 D N 0.713 120.844 120.400 -0.448 0.000 2.946 462 D HA -0.157 4.510 4.640 0.045 0.000 0.202 462 D C 0.514 176.675 176.300 -0.232 0.000 1.068 462 D CA 1.226 55.120 54.000 -0.178 0.000 1.011 462 D CB -0.555 40.199 40.800 -0.076 0.000 1.105 462 D HN 0.715 nan 8.370 nan 0.000 0.425 463 R N -0.125 120.284 120.500 -0.153 0.000 2.532 463 R HA 0.495 4.862 4.340 0.045 0.000 0.272 463 R C 1.610 177.975 176.300 0.109 0.000 1.032 463 R CA -0.169 55.844 56.100 -0.145 0.000 1.089 463 R CB 0.693 30.892 30.300 -0.168 0.000 1.098 463 R HN -0.106 nan 8.270 nan 0.000 0.526 464 T N 1.095 115.750 114.554 0.168 0.000 2.569 464 T HA -0.216 4.161 4.350 0.045 0.000 0.263 464 T C 1.780 176.591 174.700 0.184 0.000 1.074 464 T CA 1.929 64.159 62.100 0.216 0.000 1.176 464 T CB -0.214 68.732 68.868 0.131 0.000 0.863 464 T HN 0.737 nan 8.240 nan 0.000 0.410 465 A N 0.921 123.900 122.820 0.265 0.000 1.970 465 A HA 0.301 4.648 4.320 0.045 0.000 0.216 465 A C 2.509 180.245 177.584 0.254 0.000 1.170 465 A CA 1.478 53.684 52.037 0.281 0.000 0.645 465 A CB -0.973 18.292 19.000 0.442 0.000 0.816 465 A HN 0.528 nan 8.150 nan 0.000 0.447 466 G N -2.845 106.099 108.800 0.240 0.000 2.623 466 G HA2 0.028 4.015 3.960 0.045 0.000 0.214 466 G HA3 0.028 4.015 3.960 0.045 0.000 0.214 466 G C 1.166 176.282 174.900 0.360 0.000 1.138 466 G CA 0.837 46.100 45.100 0.271 0.000 0.794 466 G HN 0.600 nan 8.290 nan 0.000 0.535 467 W N -0.302 121.030 121.300 0.053 0.000 5.014 467 W HA 0.070 4.760 4.660 0.049 0.000 0.183 467 W C 1.386 177.862 176.519 -0.072 0.000 1.511 467 W CA 0.159 57.505 57.345 0.003 0.000 2.181 467 W CB -0.309 29.126 29.460 -0.042 0.000 0.906 467 W HN 0.035 nan 8.180 nan 0.000 0.985 468 N N 1.710 120.490 118.700 0.134 0.000 2.069 468 N HA -0.190 4.578 4.740 0.045 0.000 0.191 468 N C 1.518 177.004 175.510 -0.040 0.000 1.031 468 N CA 2.222 55.291 53.050 0.031 0.000 0.852 468 N CB -0.724 37.864 38.487 0.168 0.000 1.018 468 N HN 0.091 nan 8.380 nan 0.000 0.423 469 I N 1.487 122.067 120.570 0.018 0.000 2.133 469 I HA -0.139 4.058 4.170 0.045 0.000 0.238 469 I C -0.635 175.423 176.117 -0.099 0.000 1.074 469 I CA 1.318 62.611 61.300 -0.011 0.000 1.342 469 I CB -2.362 35.643 38.000 0.008 0.000 1.053 469 I HN 0.106 nan 8.210 nan 0.000 0.404 470 P HA -0.093 nan 4.420 nan 0.000 0.218 470 P C 1.901 178.991 177.300 -0.349 0.000 1.152 470 P CA 1.323 64.255 63.100 -0.279 0.000 0.826 470 P CB -0.075 31.121 31.700 -0.841 0.000 0.790 471 M N -0.642 118.625 119.600 -0.554 0.000 2.319 471 M HA 0.050 4.557 4.480 0.045 0.000 0.265 471 M C 2.296 178.351 176.300 -0.409 0.000 1.068 471 M CA 1.380 56.280 55.300 -0.666 0.000 1.118 471 M CB -2.054 29.754 32.600 -1.321 0.000 1.395 471 M HN -0.024 nan 8.290 nan 0.000 0.435 472 G N 0.684 109.309 108.800 -0.292 0.000 2.421 472 G HA2 -0.156 3.831 3.960 0.045 0.000 0.216 472 G HA3 -0.156 3.831 3.960 0.045 0.000 0.216 472 G C 1.651 176.489 174.900 -0.103 0.000 1.171 472 G CA 0.523 45.528 45.100 -0.158 0.000 0.775 472 G HN 0.405 nan 8.290 nan 0.000 0.543 473 L N 0.125 121.307 121.223 -0.068 0.000 2.027 473 L HA 0.026 4.393 4.340 0.045 0.000 0.206 473 L C 2.819 179.691 176.870 0.003 0.000 1.074 473 L CA 0.714 55.565 54.840 0.017 0.000 0.745 473 L CB -0.390 41.731 42.059 0.104 0.000 0.898 473 L HN 0.152 nan 8.230 nan 0.000 0.433 474 I N -0.957 119.541 120.570 -0.119 0.000 2.361 474 I HA -0.254 3.943 4.170 0.045 0.000 0.251 474 I C 2.403 178.352 176.117 -0.281 0.000 1.133 474 I CA 0.846 61.926 61.300 -0.367 0.000 1.413 474 I CB -0.255 37.241 38.000 -0.840 0.000 1.073 474 I HN 0.031 nan 8.210 nan 0.000 0.424 475 V N 1.013 120.823 119.914 -0.174 0.000 2.270 475 V HA -0.262 3.885 4.120 0.045 0.000 0.245 475 V C 2.193 178.259 176.094 -0.046 0.000 1.043 475 V CA 1.978 64.233 62.300 -0.075 0.000 1.014 475 V CB -0.738 31.077 31.823 -0.014 0.000 0.645 475 V HN 0.428 nan 8.190 nan 0.000 0.447 476 N N 0.157 118.835 118.700 -0.037 0.000 2.069 476 N HA -0.207 4.560 4.740 0.045 0.000 0.191 476 N C 1.918 177.427 175.510 -0.002 0.000 1.031 476 N CA 1.613 54.655 53.050 -0.014 0.000 0.852 476 N CB -0.429 38.051 38.487 -0.011 0.000 1.018 476 N HN 0.574 nan 8.380 nan 0.000 0.423 477 Q N -0.648 119.156 119.800 0.007 0.000 2.124 477 Q HA -0.039 4.328 4.340 0.045 0.000 0.202 477 Q C 1.434 177.444 176.000 0.015 0.000 0.977 477 Q CA 1.374 57.198 55.803 0.035 0.000 0.850 477 Q CB -0.114 28.680 28.738 0.095 0.000 0.901 477 Q HN 0.296 nan 8.270 nan 0.000 0.429 478 T N -1.119 113.423 114.554 -0.021 0.000 3.067 478 T HA 0.095 4.472 4.350 0.045 0.000 0.257 478 T C 0.976 175.678 174.700 0.003 0.000 1.105 478 T CA 0.664 62.760 62.100 -0.006 0.000 1.104 478 T CB 0.004 68.849 68.868 -0.039 0.000 0.925 478 T HN 0.609 nan 8.240 nan 0.000 0.498 479 G N 1.801 110.600 108.800 -0.002 0.000 2.296 479 G HA2 -0.233 3.754 3.960 0.045 0.000 0.282 479 G HA3 -0.233 3.754 3.960 0.045 0.000 0.282 479 G C 0.190 175.092 174.900 0.002 0.000 1.014 479 G CA 0.742 45.844 45.100 0.002 0.000 0.812 479 G HN 0.726 nan 8.290 nan 0.000 0.508 480 S N -2.276 113.424 115.700 -0.000 0.000 2.549 480 S HA 0.482 4.979 4.470 0.045 0.000 0.280 480 S C 0.930 175.531 174.600 0.000 0.000 1.109 480 S CA 0.031 58.229 58.200 -0.002 0.000 0.905 480 S CB 1.329 64.529 63.200 -0.001 0.000 1.081 480 S HN 0.577 nan 8.310 nan 0.000 0.477 481 c N 3.511 122.104 118.600 -0.013 0.000 2.613 481 c HA 0.413 5.010 4.570 0.045 0.000 0.273 481 c C 1.790 175.776 174.090 -0.174 0.000 1.304 481 c CA 0.336 56.653 56.329 -0.021 0.000 1.702 481 c CB -1.861 40.636 42.510 -0.022 0.000 1.792 481 c HN 0.831 nan 8.230 nan 0.000 0.588 482 A N 0.808 123.550 122.820 -0.131 0.000 2.916 482 A HA 0.317 4.665 4.320 0.045 0.000 0.254 482 A C 1.104 178.602 177.584 -0.144 0.000 1.544 482 A CA -0.374 51.549 52.037 -0.190 0.000 1.224 482 A CB -1.099 17.852 19.000 -0.083 0.000 1.012 482 A HN 0.730 nan 8.150 nan 0.000 0.636 483 F N 0.111 120.075 119.950 0.022 0.000 2.408 483 F HA -0.147 4.407 4.527 0.046 0.000 0.300 483 F C 1.516 177.383 175.800 0.111 0.000 1.090 483 F CA 0.789 58.787 58.000 -0.002 0.000 1.427 483 F CB -0.264 38.678 39.000 -0.097 0.000 1.070 483 F HN 0.445 nan 8.300 nan 0.000 0.549 484 D N 0.749 121.178 120.400 0.049 0.000 2.363 484 D HA -0.116 4.551 4.640 0.045 0.000 0.226 484 D C 0.802 177.200 176.300 0.163 0.000 1.020 484 D CA 0.520 54.649 54.000 0.215 0.000 0.892 484 D CB -0.441 40.385 40.800 0.043 0.000 0.900 484 D HN 0.613 nan 8.370 nan 0.000 0.531 485 E N -1.370 118.906 120.200 0.126 0.000 2.714 485 E HA 0.117 4.494 4.350 0.045 0.000 0.219 485 E C 0.421 177.084 176.600 0.106 0.000 0.979 485 E CA -0.416 56.041 56.400 0.096 0.000 1.092 485 E CB 0.202 29.922 29.700 0.035 0.000 1.049 485 E HN 0.099 nan 8.360 nan 0.000 0.487 486 F N 0.568 120.494 119.950 -0.040 0.000 2.147 486 F HA 0.147 4.698 4.527 0.039 0.000 0.291 486 F C 0.387 176.020 175.800 -0.277 0.000 1.093 486 F CA 0.666 58.530 58.000 -0.227 0.000 1.263 486 F CB 0.333 39.090 39.000 -0.404 0.000 1.036 486 F HN -0.198 nan 8.300 nan 0.000 0.481 487 F N 0.779 120.847 119.950 0.196 0.000 2.384 487 F HA 0.206 4.756 4.527 0.038 0.000 0.338 487 F C 1.806 177.642 175.800 0.060 0.000 1.103 487 F CA -0.064 57.992 58.000 0.093 0.000 1.157 487 F CB 0.952 40.100 39.000 0.247 0.000 1.167 487 F HN -0.019 nan 8.300 nan 0.000 0.529 488 S N 1.370 117.194 115.700 0.207 0.000 2.368 488 S HA -0.024 4.473 4.470 0.045 0.000 0.224 488 S C 0.121 174.806 174.600 0.141 0.000 1.029 488 S CA 0.595 58.865 58.200 0.117 0.000 0.988 488 S CB -0.311 62.927 63.200 0.063 0.000 0.838 488 S HN 0.719 nan 8.310 nan 0.000 0.462 489 Q N -0.326 119.574 119.800 0.167 0.000 2.391 489 Q HA 0.724 5.091 4.340 0.045 0.000 0.279 489 Q C -1.656 174.433 176.000 0.148 0.000 1.028 489 Q CA -0.680 55.208 55.803 0.142 0.000 0.836 489 Q CB 2.376 31.169 28.738 0.091 0.000 1.414 489 Q HN 0.234 nan 8.270 nan 0.000 0.397 490 S N 0.128 115.916 115.700 0.148 0.000 2.685 490 S HA 0.610 5.107 4.470 0.045 0.000 0.282 490 S C -1.465 173.215 174.600 0.133 0.000 1.159 490 S CA -0.699 57.587 58.200 0.144 0.000 0.833 490 S CB 1.914 65.231 63.200 0.195 0.000 1.151 490 S HN 0.732 nan 8.310 nan 0.000 0.485 491 c N 2.116 120.811 118.600 0.158 0.000 2.293 491 c HA 0.834 5.431 4.570 0.045 0.000 0.323 491 c C -0.102 174.105 174.090 0.195 0.000 1.240 491 c CA -0.232 56.197 56.329 0.166 0.000 1.497 491 c CB -1.000 41.617 42.510 0.178 0.000 2.171 491 c HN 0.888 nan 8.230 nan 0.000 0.465 492 A N 7.861 130.751 122.820 0.117 0.000 3.030 492 A HA 0.610 4.957 4.320 0.045 0.000 0.335 492 A C -2.809 174.780 177.584 0.009 0.000 1.089 492 A CA -1.052 51.010 52.037 0.042 0.000 0.807 492 A CB 0.150 19.101 19.000 -0.082 0.000 1.099 492 A HN 0.697 nan 8.150 nan 0.000 0.474 493 P HA 0.241 nan 4.420 nan 0.000 0.261 493 P C 1.214 178.536 177.300 0.038 0.000 1.173 493 P CA 2.309 65.478 63.100 0.114 0.000 0.760 493 P CB 0.750 32.621 31.700 0.285 0.000 0.783 494 G N 1.475 110.279 108.800 0.008 0.000 2.218 494 G HA2 -0.069 3.918 3.960 0.045 0.000 0.216 494 G HA3 -0.069 3.918 3.960 0.045 0.000 0.216 494 G C 0.371 175.223 174.900 -0.079 0.000 0.994 494 G CA 0.020 45.099 45.100 -0.034 0.000 0.637 494 G HN 0.828 nan 8.290 nan 0.000 0.505 495 A N -0.078 122.691 122.820 -0.085 0.000 2.239 495 A HA 0.635 4.982 4.320 0.045 0.000 0.303 495 A C 0.142 177.721 177.584 -0.009 0.000 1.114 495 A CA 0.414 52.411 52.037 -0.067 0.000 0.871 495 A CB 0.415 19.375 19.000 -0.068 0.000 1.201 495 A HN 0.421 nan 8.150 nan 0.000 0.506 496 D N 0.009 120.417 120.400 0.013 0.000 2.382 496 D HA 0.188 4.855 4.640 0.045 0.000 0.259 496 D C -1.625 174.692 176.300 0.028 0.000 1.224 496 D CA -1.552 52.461 54.000 0.021 0.000 0.894 496 D CB 0.812 41.629 40.800 0.029 0.000 1.127 496 D HN 0.038 nan 8.370 nan 0.000 0.487 497 P HA -0.176 nan 4.420 nan 0.000 0.217 497 P C 0.555 177.874 177.300 0.031 0.000 1.148 497 P CA 1.570 64.686 63.100 0.026 0.000 0.834 497 P CB 0.144 31.854 31.700 0.018 0.000 0.783 498 K N -0.613 119.804 120.400 0.028 0.000 2.459 498 K HA 0.078 4.425 4.320 0.045 0.000 0.193 498 K C 1.077 177.700 176.600 0.037 0.000 1.030 498 K CA 0.230 56.534 56.287 0.029 0.000 1.026 498 K CB -0.176 32.337 32.500 0.023 0.000 0.809 498 K HN 0.260 nan 8.250 nan 0.000 0.504 499 S N 0.974 116.701 115.700 0.045 0.000 2.669 499 S HA 0.145 4.642 4.470 0.045 0.000 0.270 499 S C 1.228 175.871 174.600 0.072 0.000 1.225 499 S CA -0.936 57.299 58.200 0.058 0.000 0.991 499 S CB 1.357 64.598 63.200 0.069 0.000 0.987 499 S HN 0.266 nan 8.310 nan 0.000 0.552 500 R N 0.243 120.794 120.500 0.085 0.000 2.120 500 R HA 0.007 4.374 4.340 0.045 0.000 0.234 500 R C 1.766 178.142 176.300 0.127 0.000 1.123 500 R CA 1.138 57.298 56.100 0.101 0.000 0.975 500 R CB -1.141 29.223 30.300 0.107 0.000 0.866 500 R HN 0.628 nan 8.270 nan 0.000 0.446 501 L N 0.545 121.855 121.223 0.146 0.000 2.551 501 L HA -0.136 4.232 4.340 0.045 0.000 0.230 501 L C 1.348 178.284 176.870 0.110 0.000 1.163 501 L CA 0.580 55.514 54.840 0.157 0.000 0.826 501 L CB -0.068 42.103 42.059 0.186 0.000 0.943 501 L HN 0.386 nan 8.230 nan 0.000 0.452 502 c N -1.855 116.801 118.600 0.093 0.000 3.336 502 c HA 0.315 4.912 4.570 0.045 0.000 0.291 502 c C 2.613 176.757 174.090 0.089 0.000 1.363 502 c CA -0.180 56.200 56.329 0.084 0.000 1.737 502 c CB -0.255 42.292 42.510 0.062 0.000 2.274 502 c HN 0.548 nan 8.230 nan 0.000 0.663 503 A N 0.738 123.611 122.820 0.089 0.000 1.978 503 A HA -0.122 4.225 4.320 0.045 0.000 0.220 503 A C 1.624 179.260 177.584 0.088 0.000 1.170 503 A CA 1.766 53.851 52.037 0.079 0.000 0.636 503 A CB -0.258 18.787 19.000 0.075 0.000 0.810 503 A HN 0.457 nan 8.150 nan 0.000 0.448 504 L N -0.824 120.461 121.223 0.103 0.000 2.607 504 L HA 0.161 4.529 4.340 0.045 0.000 0.228 504 L C 0.554 177.558 176.870 0.223 0.000 1.123 504 L CA -0.103 54.806 54.840 0.115 0.000 0.890 504 L CB -0.634 41.458 42.059 0.054 0.000 1.103 504 L HN 0.322 nan 8.230 nan 0.000 0.468 505 c N -0.230 118.495 118.600 0.209 0.000 2.601 505 c HA 0.453 5.050 4.570 0.045 0.000 0.409 505 c C 1.822 175.983 174.090 0.119 0.000 1.293 505 c CA -0.065 56.408 56.329 0.240 0.000 2.101 505 c CB 0.608 43.209 42.510 0.151 0.000 2.639 505 c HN 0.550 nan 8.230 nan 0.000 0.592 506 A N 2.100 124.905 122.820 -0.026 0.000 2.252 506 A HA 0.553 4.900 4.320 0.045 0.000 0.213 506 A C 1.242 178.766 177.584 -0.100 0.000 1.188 506 A CA 0.952 52.926 52.037 -0.106 0.000 0.863 506 A CB -0.790 18.041 19.000 -0.282 0.000 0.893 506 A HN 1.992 nan 8.150 nan 0.000 0.495 507 G N 0.835 109.580 108.800 -0.092 0.000 2.645 507 G HA2 -0.165 3.822 3.960 0.045 0.000 0.246 507 G HA3 -0.165 3.822 3.960 0.045 0.000 0.246 507 G C -0.180 174.660 174.900 -0.101 0.000 1.322 507 G CA 0.173 45.229 45.100 -0.074 0.000 0.898 507 G HN 0.939 nan 8.290 nan 0.000 0.573 508 D N -0.829 119.529 120.400 -0.070 0.000 2.453 508 D HA 0.338 5.005 4.640 0.045 0.000 0.282 508 D C 1.164 177.429 176.300 -0.059 0.000 1.222 508 D CA 0.300 54.261 54.000 -0.065 0.000 1.079 508 D CB -0.109 40.665 40.800 -0.044 0.000 1.128 508 D HN 0.288 nan 8.370 nan 0.000 0.568 509 D N -0.895 119.480 120.400 -0.040 0.000 2.149 509 D HA -0.159 4.508 4.640 0.045 0.000 0.198 509 D C 1.558 177.844 176.300 -0.024 0.000 0.990 509 D CA 1.368 55.350 54.000 -0.029 0.000 0.839 509 D CB -0.074 40.718 40.800 -0.014 0.000 0.948 509 D HN 0.533 nan 8.370 nan 0.000 0.460 510 Q N -0.558 119.229 119.800 -0.022 0.000 2.320 510 Q HA 0.334 4.701 4.340 0.045 0.000 0.201 510 Q C 1.176 177.165 176.000 -0.019 0.000 0.910 510 Q CA 0.426 56.219 55.803 -0.017 0.000 0.946 510 Q CB 0.675 29.406 28.738 -0.013 0.000 1.062 510 Q HN 0.178 nan 8.270 nan 0.000 0.503 511 G N 0.943 109.726 108.800 -0.029 0.000 2.153 511 G HA2 -0.281 3.707 3.960 0.045 0.000 0.252 511 G HA3 -0.281 3.707 3.960 0.045 0.000 0.252 511 G C 0.004 174.890 174.900 -0.023 0.000 0.994 511 G CA 0.104 45.187 45.100 -0.029 0.000 0.698 511 G HN 0.291 nan 8.290 nan 0.000 0.521 512 L N -0.827 120.381 121.223 -0.024 0.000 2.431 512 L HA 0.517 4.885 4.340 0.045 0.000 0.260 512 L C 1.113 177.967 176.870 -0.027 0.000 1.098 512 L CA -0.252 54.575 54.840 -0.021 0.000 0.800 512 L CB 0.500 42.548 42.059 -0.019 0.000 1.210 512 L HN 0.079 nan 8.230 nan 0.000 0.465 513 D N -0.210 120.175 120.400 -0.024 0.000 3.012 513 D HA -0.187 4.480 4.640 0.045 0.000 0.222 513 D C 0.326 176.611 176.300 -0.025 0.000 1.167 513 D CA 0.992 54.974 54.000 -0.029 0.000 0.854 513 D CB -0.807 39.968 40.800 -0.041 0.000 1.107 513 D HN 0.511 nan 8.370 nan 0.000 0.421 514 K N -0.299 120.091 120.400 -0.016 0.000 2.477 514 K HA 0.023 4.370 4.320 0.045 0.000 0.275 514 K C 1.063 177.668 176.600 0.010 0.000 1.054 514 K CA 0.925 57.210 56.287 -0.003 0.000 1.135 514 K CB 0.045 32.548 32.500 0.006 0.000 0.854 514 K HN 0.432 nan 8.250 nan 0.000 0.484 515 c N 2.038 120.654 118.600 0.026 0.000 5.082 515 c HA -0.215 4.382 4.570 0.045 0.000 0.267 515 c C 0.740 174.848 174.090 0.030 0.000 1.720 515 c CA 0.456 56.812 56.329 0.044 0.000 1.665 515 c CB -2.530 40.005 42.510 0.041 0.000 2.220 515 c HN 0.791 nan 8.230 nan 0.000 0.596 516 V N -0.180 119.730 119.914 -0.007 0.000 2.814 516 V HA 0.329 4.477 4.120 0.045 0.000 0.307 516 V C -1.130 174.930 176.094 -0.056 0.000 1.089 516 V CA 0.132 62.409 62.300 -0.039 0.000 1.212 516 V CB 0.279 32.059 31.823 -0.072 0.000 0.912 516 V HN 0.441 nan 8.190 nan 0.000 0.497 517 P HA 0.270 nan 4.420 nan 0.000 0.212 517 P C -0.960 176.045 177.300 -0.491 0.000 1.816 517 P CA 0.033 63.116 63.100 -0.029 0.000 0.944 517 P CB -0.557 31.211 31.700 0.113 0.000 1.896 518 N N -1.862 116.371 118.700 -0.779 0.000 2.853 518 N HA 0.153 4.920 4.740 0.045 0.000 0.258 518 N C 0.614 175.620 175.510 -0.840 0.000 1.444 518 N CA -0.777 51.662 53.050 -1.019 0.000 0.837 518 N CB 0.099 38.331 38.487 -0.425 0.000 1.489 518 N HN -0.209 nan 8.380 nan 0.000 0.529 519 S N -0.958 114.459 115.700 -0.472 0.000 2.595 519 S HA -0.084 4.413 4.470 0.045 0.000 0.235 519 S C 0.969 175.539 174.600 -0.050 0.000 0.974 519 S CA 0.450 58.599 58.200 -0.084 0.000 0.942 519 S CB -0.519 62.722 63.200 0.069 0.000 0.766 519 S HN 0.570 nan 8.310 nan 0.000 0.536 520 K N 0.715 121.053 120.400 -0.103 0.000 2.280 520 K HA -0.016 4.332 4.320 0.045 0.000 0.202 520 K C 0.695 177.258 176.600 -0.062 0.000 1.047 520 K CA 0.918 57.166 56.287 -0.066 0.000 0.942 520 K CB -0.068 32.389 32.500 -0.072 0.000 0.739 520 K HN 0.509 nan 8.250 nan 0.000 0.457 521 E N 1.750 121.916 120.200 -0.057 0.000 2.223 521 E HA -0.015 4.362 4.350 0.045 0.000 0.282 521 E C 0.578 177.156 176.600 -0.036 0.000 1.046 521 E CA 0.108 56.490 56.400 -0.031 0.000 0.857 521 E CB 1.227 30.949 29.700 0.038 0.000 1.055 521 E HN -0.072 nan 8.360 nan 0.000 0.409 522 K N 3.460 123.747 120.400 -0.189 0.000 2.127 522 K HA -0.200 4.147 4.320 0.045 0.000 0.208 522 K C 0.072 176.515 176.600 -0.262 0.000 1.047 522 K CA 1.429 57.511 56.287 -0.342 0.000 0.927 522 K CB -0.065 32.024 32.500 -0.685 0.000 0.716 522 K HN 0.589 nan 8.250 nan 0.000 0.450 523 Y N -0.796 119.513 120.300 0.015 0.000 2.756 523 Y HA 0.154 4.734 4.550 0.049 0.000 0.300 523 Y C -0.499 175.455 175.900 0.091 0.000 1.113 523 Y CA -1.176 56.930 58.100 0.011 0.000 1.291 523 Y CB -0.641 37.816 38.460 -0.004 0.000 1.175 523 Y HN 0.028 nan 8.280 nan 0.000 0.534 524 Y N 0.695 121.061 120.300 0.110 0.000 2.320 524 Y HA 0.590 5.169 4.550 0.049 0.000 0.324 524 Y C 0.915 176.866 175.900 0.084 0.000 1.190 524 Y CA 0.212 58.365 58.100 0.089 0.000 1.215 524 Y CB 0.673 39.166 38.460 0.055 0.000 1.221 524 Y HN 0.428 nan 8.280 nan 0.000 0.486 525 G N 3.573 111.850 108.800 -0.870 0.000 2.750 525 G HA2 -0.361 3.626 3.960 0.045 0.000 0.228 525 G HA3 -0.361 3.626 3.960 0.045 0.000 0.228 525 G C -0.146 174.612 174.900 -0.237 0.000 1.367 525 G CA 0.251 44.926 45.100 -0.708 0.000 0.871 525 G HN 0.779 nan 8.290 nan 0.000 0.560 526 Y N 0.379 120.650 120.300 -0.049 0.000 2.128 526 Y HA -0.111 4.466 4.550 0.044 0.000 0.284 526 Y C 3.456 179.408 175.900 0.087 0.000 1.154 526 Y CA 2.595 60.701 58.100 0.010 0.000 1.149 526 Y CB -1.040 37.404 38.460 -0.028 0.000 0.976 526 Y HN 0.594 nan 8.280 nan 0.000 0.505 527 T N -0.764 113.963 114.554 0.288 0.000 2.701 527 T HA -0.123 4.254 4.350 0.045 0.000 0.263 527 T C 2.330 177.161 174.700 0.218 0.000 1.040 527 T CA 1.387 63.684 62.100 0.328 0.000 1.147 527 T CB -1.068 68.013 68.868 0.354 0.000 0.865 527 T HN 0.542 nan 8.240 nan 0.000 0.426 528 G N 1.399 110.287 108.800 0.148 0.000 2.476 528 G HA2 -0.148 3.839 3.960 0.045 0.000 0.218 528 G HA3 -0.148 3.839 3.960 0.045 0.000 0.218 528 G C 1.840 176.810 174.900 0.117 0.000 1.164 528 G CA 1.067 46.248 45.100 0.134 0.000 0.768 528 G HN 0.595 nan 8.290 nan 0.000 0.560 529 A N 0.033 122.915 122.820 0.103 0.000 1.933 529 A HA 0.097 4.444 4.320 0.045 0.000 0.218 529 A C 2.188 179.797 177.584 0.043 0.000 1.175 529 A CA 1.575 53.650 52.037 0.062 0.000 0.628 529 A CB -0.495 18.563 19.000 0.097 0.000 0.814 529 A HN 0.401 nan 8.150 nan 0.000 0.444 530 F N 0.503 120.441 119.950 -0.020 0.000 2.259 530 F HA -0.054 4.495 4.527 0.036 0.000 0.298 530 F C 2.277 178.048 175.800 -0.048 0.000 1.088 530 F CA 1.571 59.564 58.000 -0.013 0.000 1.358 530 F CB -0.204 38.836 39.000 0.067 0.000 1.040 530 F HN 0.235 nan 8.300 nan 0.000 0.505 531 R N -0.473 119.860 120.500 -0.279 0.000 2.075 531 R HA -0.204 4.163 4.340 0.045 0.000 0.232 531 R C 2.567 178.600 176.300 -0.445 0.000 1.126 531 R CA 1.670 57.361 56.100 -0.681 0.000 0.963 531 R CB -1.266 28.408 30.300 -1.044 0.000 0.858 531 R HN 0.493 nan 8.270 nan 0.000 0.435 532 c N 0.588 118.883 118.600 -0.509 0.000 2.403 532 c HA -0.103 4.494 4.570 0.045 0.000 0.279 532 c C 2.449 176.263 174.090 -0.461 0.000 1.269 532 c CA 1.098 56.933 56.329 -0.824 0.000 1.774 532 c CB -1.022 41.042 42.510 -0.743 0.000 1.993 532 c HN 0.689 nan 8.230 nan 0.000 0.496 533 L N 1.142 122.159 121.223 -0.344 0.000 2.202 533 L HA 0.329 4.696 4.340 0.045 0.000 0.205 533 L C 2.583 179.340 176.870 -0.188 0.000 1.083 533 L CA 1.888 56.582 54.840 -0.243 0.000 0.790 533 L CB -0.734 41.208 42.059 -0.195 0.000 0.942 533 L HN 0.209 nan 8.230 nan 0.000 0.452 534 A N -0.485 122.175 122.820 -0.266 0.000 1.972 534 A HA -0.178 4.169 4.320 0.045 0.000 0.219 534 A C 1.988 179.570 177.584 -0.003 0.000 1.169 534 A CA 1.799 53.797 52.037 -0.065 0.000 0.635 534 A CB -0.534 18.493 19.000 0.044 0.000 0.810 534 A HN 0.640 nan 8.150 nan 0.000 0.446 535 E N -0.517 119.647 120.200 -0.061 0.000 2.465 535 E HA 0.039 4.416 4.350 0.045 0.000 0.191 535 E C -0.526 176.043 176.600 -0.051 0.000 1.053 535 E CA 0.129 56.517 56.400 -0.021 0.000 0.869 535 E CB 0.104 29.800 29.700 -0.006 0.000 0.977 535 E HN 0.448 nan 8.360 nan 0.000 0.483 536 D N -0.281 120.069 120.400 -0.083 0.000 3.059 536 D HA -0.185 4.482 4.640 0.045 0.000 0.220 536 D C 1.194 177.444 176.300 -0.084 0.000 1.169 536 D CA 0.501 54.455 54.000 -0.077 0.000 0.902 536 D CB -1.315 39.454 40.800 -0.051 0.000 1.116 536 D HN 0.150 nan 8.370 nan 0.000 0.417 537 V N -0.304 119.533 119.914 -0.127 0.000 2.295 537 V HA -0.093 4.055 4.120 0.045 0.000 0.246 537 V C 1.826 177.841 176.094 -0.132 0.000 1.049 537 V CA 2.228 64.448 62.300 -0.134 0.000 1.024 537 V CB -0.141 31.532 31.823 -0.250 0.000 0.648 537 V HN 0.387 nan 8.190 nan 0.000 0.447 538 G N -1.574 107.121 108.800 -0.174 0.000 2.537 538 G HA2 0.396 4.383 3.960 0.045 0.000 0.323 538 G HA3 0.396 4.383 3.960 0.045 0.000 0.323 538 G C -0.209 174.621 174.900 -0.117 0.000 1.207 538 G CA -0.165 44.849 45.100 -0.143 0.000 0.976 538 G HN 0.143 nan 8.290 nan 0.000 0.487 539 D N -1.389 118.950 120.400 -0.102 0.000 2.324 539 D HA 0.067 4.734 4.640 0.045 0.000 0.212 539 D C 0.631 176.866 176.300 -0.107 0.000 0.984 539 D CA 0.679 54.632 54.000 -0.078 0.000 0.885 539 D CB 1.234 42.013 40.800 -0.034 0.000 0.996 539 D HN 0.151 nan 8.370 nan 0.000 0.505 540 V N -0.266 119.529 119.914 -0.198 0.000 3.007 540 V HA 0.743 4.890 4.120 0.045 0.000 0.311 540 V C -1.819 173.986 176.094 -0.481 0.000 1.120 540 V CA -0.774 61.331 62.300 -0.327 0.000 0.980 540 V CB 2.152 33.728 31.823 -0.411 0.000 1.033 540 V HN 0.048 nan 8.190 nan 0.000 0.429 541 A N 4.822 127.343 122.820 -0.498 0.000 2.359 541 A HA 0.844 5.191 4.320 0.045 0.000 0.303 541 A C -1.450 175.879 177.584 -0.426 0.000 1.066 541 A CA -0.354 51.460 52.037 -0.372 0.000 0.730 541 A CB 1.053 20.003 19.000 -0.083 0.000 1.211 541 A HN 0.743 nan 8.150 nan 0.000 0.439 542 F N 3.073 122.988 119.950 -0.059 0.000 2.303 542 F HA 0.484 5.036 4.527 0.042 0.000 0.368 542 F C 0.761 176.618 175.800 0.095 0.000 1.105 542 F CA -0.255 57.751 58.000 0.010 0.000 1.153 542 F CB 1.154 40.106 39.000 -0.079 0.000 1.362 542 F HN 0.543 nan 8.300 nan 0.000 0.511 543 V N -0.031 120.045 119.914 0.271 0.000 3.856 543 V HA 0.685 4.832 4.120 0.045 0.000 0.302 543 V C -0.746 175.479 176.094 0.220 0.000 1.389 543 V CA -1.255 61.219 62.300 0.290 0.000 0.964 543 V CB 1.818 33.771 31.823 0.217 0.000 1.227 543 V HN 0.444 nan 8.190 nan 0.000 0.474 544 K N -0.415 120.009 120.400 0.040 0.000 2.295 544 K HA 0.500 4.847 4.320 0.045 0.000 0.239 544 K C 0.535 177.074 176.600 -0.102 0.000 0.991 544 K CA -0.066 56.181 56.287 -0.066 0.000 0.845 544 K CB 1.796 34.079 32.500 -0.361 0.000 1.197 544 K HN 0.626 nan 8.250 nan 0.000 0.441 545 N N 1.113 119.789 118.700 -0.041 0.000 2.137 545 N HA -0.239 4.528 4.740 0.045 0.000 0.190 545 N C 0.484 175.996 175.510 0.004 0.000 1.017 545 N CA 2.357 55.417 53.050 0.016 0.000 0.859 545 N CB -0.167 38.330 38.487 0.016 0.000 1.002 545 N HN 0.709 nan 8.380 nan 0.000 0.428 546 D N -1.516 118.796 120.400 -0.147 0.000 2.218 546 D HA -0.088 4.579 4.640 0.045 0.000 0.204 546 D C 1.583 177.783 176.300 -0.165 0.000 0.976 546 D CA 1.417 55.313 54.000 -0.173 0.000 0.853 546 D CB -0.283 40.344 40.800 -0.288 0.000 0.939 546 D HN 0.328 nan 8.370 nan 0.000 0.481 547 T N -0.268 114.127 114.554 -0.265 0.000 2.821 547 T HA -0.085 4.292 4.350 0.045 0.000 0.267 547 T C 2.161 176.510 174.700 -0.585 0.000 1.046 547 T CA 0.531 62.423 62.100 -0.347 0.000 1.139 547 T CB -0.227 68.461 68.868 -0.301 0.000 0.871 547 T HN 0.004 nan 8.240 nan 0.000 0.454 548 V N -0.018 119.550 119.914 -0.577 0.000 2.270 548 V HA -0.152 3.995 4.120 0.045 0.000 0.245 548 V C 2.155 177.959 176.094 -0.483 0.000 1.043 548 V CA 1.392 63.213 62.300 -0.797 0.000 1.014 548 V CB -0.808 30.721 31.823 -0.490 0.000 0.645 548 V HN 0.547 nan 8.190 nan 0.000 0.447 549 W N 0.602 121.722 121.300 -0.300 0.000 2.333 549 W HA -0.147 4.531 4.660 0.030 0.000 0.316 549 W C 2.556 178.965 176.519 -0.182 0.000 1.215 549 W CA 1.606 58.838 57.345 -0.188 0.000 1.278 549 W CB -0.627 28.746 29.460 -0.146 0.000 1.154 549 W HN 0.231 nan 8.180 nan 0.000 0.486 550 E N -0.571 119.638 120.200 0.014 0.000 2.265 550 E HA -0.146 4.231 4.350 0.045 0.000 0.196 550 E C 1.071 177.626 176.600 -0.076 0.000 0.996 550 E CA 0.874 57.253 56.400 -0.036 0.000 0.832 550 E CB -0.273 29.389 29.700 -0.063 0.000 0.756 550 E HN 0.340 nan 8.360 nan 0.000 0.491 551 N N 0.494 119.105 118.700 -0.148 0.000 2.235 551 N HA 0.025 4.792 4.740 0.045 0.000 0.231 551 N C -0.311 175.159 175.510 -0.067 0.000 1.177 551 N CA 0.278 53.259 53.050 -0.115 0.000 0.874 551 N CB 1.287 39.769 38.487 -0.008 0.000 1.097 551 N HN 0.084 nan 8.380 nan 0.000 0.518 552 T N -2.535 111.970 114.554 -0.082 0.000 2.887 552 T HA 0.353 4.731 4.350 0.045 0.000 0.292 552 T C -0.027 174.645 174.700 -0.045 0.000 1.087 552 T CA -0.564 61.520 62.100 -0.027 0.000 1.009 552 T CB 1.604 70.446 68.868 -0.045 0.000 1.203 552 T HN -0.066 nan 8.240 nan 0.000 0.518 553 N N 0.371 119.057 118.700 -0.024 0.000 2.705 553 N HA -0.134 4.633 4.740 0.045 0.000 0.255 553 N C 1.063 176.561 175.510 -0.021 0.000 1.008 553 N CA 1.735 54.770 53.050 -0.024 0.000 0.742 553 N CB -1.595 36.871 38.487 -0.036 0.000 0.906 553 N HN 1.741 nan 8.380 nan 0.000 0.541 554 G N -1.035 107.746 108.800 -0.031 0.000 2.187 554 G HA2 -0.379 3.608 3.960 0.045 0.000 0.261 554 G HA3 -0.379 3.608 3.960 0.045 0.000 0.261 554 G C 0.872 175.750 174.900 -0.037 0.000 1.000 554 G CA 0.654 45.732 45.100 -0.036 0.000 0.718 554 G HN 0.505 nan 8.290 nan 0.000 0.519 555 E N -0.117 120.059 120.200 -0.040 0.000 2.216 555 E HA -0.005 4.372 4.350 0.045 0.000 0.192 555 E C 2.410 178.979 176.600 -0.052 0.000 0.988 555 E CA 1.170 57.551 56.400 -0.032 0.000 0.834 555 E CB -0.047 29.643 29.700 -0.017 0.000 0.772 555 E HN 0.532 nan 8.360 nan 0.000 0.479 556 S N -0.300 115.344 115.700 -0.092 0.000 2.468 556 S HA -0.078 4.420 4.470 0.045 0.000 0.226 556 S C 1.391 175.920 174.600 -0.118 0.000 1.051 556 S CA 1.718 59.844 58.200 -0.123 0.000 0.943 556 S CB -0.083 62.977 63.200 -0.232 0.000 0.810 556 S HN 0.352 nan 8.310 nan 0.000 0.509 557 T N -0.696 113.786 114.554 -0.120 0.000 8.413 557 T HA -0.259 4.118 4.350 0.045 0.000 0.334 557 T C 0.224 174.863 174.700 -0.101 0.000 1.928 557 T CA 1.295 63.342 62.100 -0.088 0.000 2.815 557 T CB -2.680 66.160 68.868 -0.047 0.000 2.611 557 T HN 1.125 nan 8.240 nan 0.000 1.239 558 A N 1.799 124.513 122.820 -0.176 0.000 2.407 558 A HA 0.486 4.833 4.320 0.045 0.000 0.248 558 A C 1.498 178.955 177.584 -0.213 0.000 1.082 558 A CA 0.267 52.197 52.037 -0.178 0.000 0.785 558 A CB 0.293 19.130 19.000 -0.272 0.000 1.020 558 A HN 0.661 nan 8.150 nan 0.000 0.489 559 D N 1.567 121.942 120.400 -0.043 0.000 2.182 559 D HA -0.212 4.455 4.640 0.045 0.000 0.201 559 D C 1.333 177.665 176.300 0.054 0.000 0.986 559 D CA 1.791 55.808 54.000 0.028 0.000 0.847 559 D CB -0.288 40.580 40.800 0.114 0.000 0.942 559 D HN 0.922 nan 8.370 nan 0.000 0.467 560 W N 1.024 122.362 121.300 0.063 0.000 2.863 560 W HA 0.536 5.220 4.660 0.040 0.000 0.258 560 W C 1.398 177.964 176.519 0.077 0.000 1.298 560 W CA 0.408 57.793 57.345 0.067 0.000 1.451 560 W CB -0.225 29.282 29.460 0.078 0.000 1.107 560 W HN 0.024 nan 8.180 nan 0.000 0.641 561 A N 0.955 123.320 122.820 -0.757 0.000 2.167 561 A HA 0.068 4.415 4.320 0.045 0.000 0.208 561 A C 2.020 179.446 177.584 -0.262 0.000 1.198 561 A CA 0.186 51.843 52.037 -0.633 0.000 0.863 561 A CB -0.324 18.045 19.000 -1.053 0.000 0.904 561 A HN 0.040 nan 8.150 nan 0.000 0.484 562 K N 0.378 120.648 120.400 -0.217 0.000 2.127 562 K HA -0.253 4.095 4.320 0.045 0.000 0.222 562 K C 0.351 176.919 176.600 -0.055 0.000 1.034 562 K CA 2.071 58.296 56.287 -0.104 0.000 0.955 562 K CB -0.248 32.217 32.500 -0.058 0.000 0.786 562 K HN 0.454 nan 8.250 nan 0.000 0.465 563 N N 0.460 119.145 118.700 -0.024 0.000 2.273 563 N HA 0.116 4.883 4.740 0.045 0.000 0.231 563 N C -0.497 175.033 175.510 0.033 0.000 1.134 563 N CA 0.051 53.102 53.050 0.003 0.000 0.856 563 N CB 0.434 38.926 38.487 0.009 0.000 1.068 563 N HN 0.107 nan 8.380 nan 0.000 0.510 564 L N 1.190 122.449 121.223 0.059 0.000 2.319 564 L HA 0.242 4.609 4.340 0.045 0.000 0.280 564 L C 0.673 177.635 176.870 0.153 0.000 1.099 564 L CA 0.108 55.053 54.840 0.174 0.000 0.828 564 L CB 0.870 43.110 42.059 0.302 0.000 1.150 564 L HN -0.285 nan 8.230 nan 0.000 0.442 565 K N 3.608 124.100 120.400 0.152 0.000 2.235 565 K HA 0.316 4.664 4.320 0.045 0.000 0.266 565 K C 0.699 177.412 176.600 0.187 0.000 0.980 565 K CA -0.688 55.654 56.287 0.091 0.000 0.849 565 K CB 1.837 34.342 32.500 0.009 0.000 1.098 565 K HN 0.543 nan 8.250 nan 0.000 0.445 566 R N 1.721 122.278 120.500 0.095 0.000 2.133 566 R HA -0.219 4.148 4.340 0.045 0.000 0.247 566 R C 1.021 177.371 176.300 0.082 0.000 1.151 566 R CA 1.668 57.804 56.100 0.060 0.000 0.971 566 R CB -0.112 30.011 30.300 -0.295 0.000 0.866 566 R HN 0.570 nan 8.270 nan 0.000 0.447 567 E N 0.763 120.960 120.200 -0.004 0.000 2.331 567 E HA -0.147 4.230 4.350 0.045 0.000 0.199 567 E C 0.841 177.409 176.600 -0.053 0.000 1.008 567 E CA 1.073 57.456 56.400 -0.027 0.000 0.843 567 E CB -0.083 29.594 29.700 -0.037 0.000 0.761 567 E HN 0.317 nan 8.360 nan 0.000 0.507 568 D N -0.924 119.407 120.400 -0.114 0.000 2.328 568 D HA 0.071 4.738 4.640 0.045 0.000 0.221 568 D C -0.527 175.441 176.300 -0.553 0.000 1.072 568 D CA 0.254 54.053 54.000 -0.335 0.000 0.850 568 D CB 0.141 40.661 40.800 -0.467 0.000 0.922 568 D HN 0.083 nan 8.370 nan 0.000 0.516 569 F N 0.360 120.304 119.950 -0.010 0.000 2.546 569 F HA 0.471 5.016 4.527 0.029 0.000 0.320 569 F C 0.679 176.481 175.800 0.004 0.000 1.076 569 F CA -0.963 57.046 58.000 0.014 0.000 0.928 569 F CB 1.757 40.798 39.000 0.068 0.000 1.189 569 F HN -0.523 nan 8.300 nan 0.000 0.465 570 R N 2.311 122.931 120.500 0.199 0.000 2.686 570 R HA 0.574 4.941 4.340 0.045 0.000 0.286 570 R C -1.156 175.226 176.300 0.137 0.000 0.969 570 R CA -0.954 55.222 56.100 0.127 0.000 0.898 570 R CB 2.415 32.763 30.300 0.079 0.000 1.183 570 R HN 0.638 nan 8.270 nan 0.000 0.456 571 L N 3.347 124.639 121.223 0.115 0.000 2.371 571 L HA 0.417 4.784 4.340 0.045 0.000 0.272 571 L C 0.182 177.119 176.870 0.112 0.000 1.124 571 L CA -0.523 54.385 54.840 0.114 0.000 0.816 571 L CB 0.513 42.635 42.059 0.105 0.000 1.129 571 L HN 0.275 nan 8.230 nan 0.000 0.448 572 L N 2.562 123.869 121.223 0.140 0.000 2.264 572 L HA 0.394 4.762 4.340 0.045 0.000 0.289 572 L C -0.410 176.536 176.870 0.127 0.000 1.044 572 L CA -0.553 54.393 54.840 0.178 0.000 0.807 572 L CB 1.316 43.554 42.059 0.299 0.000 1.192 572 L HN 0.693 nan 8.230 nan 0.000 0.425 573 c N 2.687 121.325 118.600 0.064 0.000 2.358 573 c HA 0.335 4.932 4.570 0.045 0.000 0.354 573 c C 1.889 175.888 174.090 -0.151 0.000 1.183 573 c CA -0.902 55.390 56.329 -0.060 0.000 2.150 573 c CB 1.190 43.663 42.510 -0.061 0.000 2.361 573 c HN 0.809 nan 8.230 nan 0.000 0.535 574 L N 1.384 122.412 121.223 -0.325 0.000 2.456 574 L HA -0.078 4.289 4.340 0.045 0.000 0.224 574 L C 1.677 178.426 176.870 -0.202 0.000 1.148 574 L CA 1.246 55.800 54.840 -0.477 0.000 0.825 574 L CB -0.488 41.277 42.059 -0.491 0.000 0.937 574 L HN 0.837 nan 8.230 nan 0.000 0.450 575 D N -0.763 119.576 120.400 -0.102 0.000 2.325 575 D HA 0.069 4.736 4.640 0.045 0.000 0.225 575 D C 1.398 177.716 176.300 0.031 0.000 1.096 575 D CA 0.591 54.573 54.000 -0.031 0.000 0.844 575 D CB 0.266 41.044 40.800 -0.038 0.000 0.925 575 D HN 0.202 nan 8.370 nan 0.000 0.513 576 G N -0.780 108.068 108.800 0.081 0.000 2.199 576 G HA2 -0.280 3.707 3.960 0.045 0.000 0.254 576 G HA3 -0.280 3.707 3.960 0.045 0.000 0.254 576 G C 0.586 175.544 174.900 0.096 0.000 0.982 576 G CA 0.464 45.640 45.100 0.126 0.000 0.632 576 G HN 0.508 nan 8.290 nan 0.000 0.529 577 T N 0.230 114.821 114.554 0.063 0.000 2.788 577 T HA 0.654 5.031 4.350 0.045 0.000 0.280 577 T C 0.461 175.199 174.700 0.063 0.000 0.984 577 T CA 0.030 62.160 62.100 0.049 0.000 0.972 577 T CB 0.807 69.689 68.868 0.024 0.000 1.039 577 T HN 0.378 nan 8.240 nan 0.000 0.530 578 R N 0.945 121.477 120.500 0.053 0.000 2.532 578 R HA 0.476 4.844 4.340 0.045 0.000 0.297 578 R C -0.790 175.539 176.300 0.047 0.000 0.984 578 R CA -0.654 55.481 56.100 0.059 0.000 0.884 578 R CB 1.599 31.933 30.300 0.057 0.000 1.182 578 R HN 0.469 nan 8.270 nan 0.000 0.442 579 K N 2.698 123.130 120.400 0.053 0.000 2.395 579 K HA 0.506 4.853 4.320 0.045 0.000 0.247 579 K C -2.661 173.976 176.600 0.061 0.000 0.973 579 K CA -2.268 54.048 56.287 0.049 0.000 0.828 579 K CB 2.098 34.624 32.500 0.043 0.000 1.272 579 K HN 0.214 nan 8.250 nan 0.000 0.439 580 P HA -0.088 nan 4.420 nan 0.000 0.270 580 P C 0.733 178.082 177.300 0.082 0.000 1.223 580 P CA -0.306 62.829 63.100 0.057 0.000 0.785 580 P CB 0.443 32.171 31.700 0.047 0.000 0.923 581 V N -0.797 119.153 119.914 0.059 0.000 3.510 581 V HA -0.083 4.064 4.120 0.045 0.000 0.270 581 V C 1.276 177.529 176.094 0.266 0.000 1.201 581 V CA 1.861 64.217 62.300 0.093 0.000 1.166 581 V CB -1.905 29.871 31.823 -0.079 0.000 0.825 581 V HN 0.627 nan 8.190 nan 0.000 0.484 582 T N -2.927 111.767 114.554 0.234 0.000 3.081 582 T HA 0.139 4.517 4.350 0.045 0.000 0.255 582 T C 1.090 175.924 174.700 0.223 0.000 1.113 582 T CA 0.777 63.092 62.100 0.359 0.000 1.082 582 T CB -0.089 68.932 68.868 0.255 0.000 0.939 582 T HN 0.451 nan 8.240 nan 0.000 0.506 583 E N 0.668 120.964 120.200 0.160 0.000 2.511 583 E HA 0.619 4.996 4.350 0.045 0.000 0.214 583 E C 1.465 178.132 176.600 0.111 0.000 1.062 583 E CA -0.152 56.312 56.400 0.106 0.000 1.213 583 E CB -0.209 29.535 29.700 0.073 0.000 1.214 583 E HN 0.523 nan 8.360 nan 0.000 0.441 584 A N 0.022 122.930 122.820 0.147 0.000 2.067 584 A HA -0.193 4.154 4.320 0.045 0.000 0.219 584 A C 1.997 179.709 177.584 0.215 0.000 1.158 584 A CA 1.099 53.234 52.037 0.163 0.000 0.661 584 A CB -0.084 19.011 19.000 0.158 0.000 0.801 584 A HN 0.242 nan 8.150 nan 0.000 0.452 585 Q N 0.444 120.333 119.800 0.149 0.000 2.369 585 Q HA -0.044 4.323 4.340 0.045 0.000 0.206 585 Q C 1.434 177.535 176.000 0.169 0.000 0.963 585 Q CA 1.515 57.423 55.803 0.176 0.000 0.894 585 Q CB -0.151 28.626 28.738 0.065 0.000 0.965 585 Q HN 0.673 nan 8.270 nan 0.000 0.475 586 S N -2.739 112.990 115.700 0.048 0.000 2.754 586 S HA 0.269 4.766 4.470 0.045 0.000 0.247 586 S C -0.052 174.457 174.600 -0.152 0.000 1.031 586 S CA -0.284 57.873 58.200 -0.072 0.000 1.014 586 S CB 0.200 63.382 63.200 -0.031 0.000 0.918 586 S HN 0.258 nan 8.310 nan 0.000 0.519 587 c N 3.620 122.119 118.600 -0.169 0.000 3.079 587 c HA 0.442 5.040 4.570 0.045 0.000 0.246 587 c C -0.701 173.350 174.090 -0.066 0.000 1.025 587 c CA -0.338 55.909 56.329 -0.136 0.000 1.081 587 c CB -1.096 41.400 42.510 -0.023 0.000 1.757 587 c HN 0.786 nan 8.230 nan 0.000 0.646 588 H N 0.863 119.912 119.070 -0.034 0.000 2.894 588 H HA 0.471 5.060 4.556 0.055 0.000 0.368 588 H C 0.135 175.415 175.328 -0.080 0.000 1.181 588 H CA -0.911 55.120 56.048 -0.030 0.000 1.146 588 H CB 0.968 30.717 29.762 -0.022 0.000 1.839 588 H HN 0.277 nan 8.280 nan 0.000 0.557 589 L N 0.109 121.387 121.223 0.092 0.000 2.270 589 L HA 0.330 4.697 4.340 0.045 0.000 0.210 589 L C 0.842 177.729 176.870 0.028 0.000 1.104 589 L CA 1.030 55.851 54.840 -0.031 0.000 0.804 589 L CB -0.107 41.937 42.059 -0.026 0.000 0.937 589 L HN 0.799 nan 8.230 nan 0.000 0.450 590 A N -0.645 122.247 122.820 0.119 0.000 2.522 590 A HA 0.431 4.778 4.320 0.045 0.000 0.294 590 A C -1.416 176.089 177.584 -0.133 0.000 1.001 590 A CA -0.421 51.627 52.037 0.019 0.000 0.642 590 A CB 0.852 19.814 19.000 -0.063 0.000 1.326 590 A HN -0.186 nan 8.150 nan 0.000 0.435 591 V N 0.403 120.184 119.914 -0.221 0.000 2.472 591 V HA 0.886 5.034 4.120 0.045 0.000 0.290 591 V C 0.239 176.082 176.094 -0.418 0.000 1.037 591 V CA 0.335 62.433 62.300 -0.337 0.000 0.908 591 V CB 1.032 32.669 31.823 -0.310 0.000 0.985 591 V HN 2.364 nan 8.190 nan 0.000 0.454 592 A N 7.571 130.011 122.820 -0.634 0.000 2.350 592 A HA 0.940 5.287 4.320 0.045 0.000 0.324 592 A C -2.795 174.309 177.584 -0.800 0.000 1.118 592 A CA -2.075 49.459 52.037 -0.839 0.000 0.783 592 A CB 1.557 19.913 19.000 -1.073 0.000 1.236 592 A HN 0.798 nan 8.150 nan 0.000 0.457 593 P HA 0.049 nan 4.420 nan 0.000 0.267 593 P C -0.526 176.746 177.300 -0.048 0.000 1.205 593 P CA -0.226 62.689 63.100 -0.308 0.000 0.765 593 P CB 0.399 31.937 31.700 -0.271 0.000 0.828 594 N N 1.638 120.399 118.700 0.101 0.000 2.329 594 N HA -0.055 4.712 4.740 0.045 0.000 0.237 594 N C 0.479 176.324 175.510 0.558 0.000 1.258 594 N CA 0.393 53.658 53.050 0.358 0.000 0.866 594 N CB -0.287 38.366 38.487 0.277 0.000 1.102 594 N HN 0.497 nan 8.380 nan 0.000 0.440 595 H N -0.301 119.014 119.070 0.408 0.000 2.928 595 H HA 0.291 4.874 4.556 0.046 0.000 0.338 595 H C -0.031 175.465 175.328 0.280 0.000 1.047 595 H CA -0.406 55.845 56.048 0.338 0.000 1.435 595 H CB 0.564 30.500 29.762 0.290 0.000 1.428 595 H HN 0.515 nan 8.280 nan 0.000 0.590 596 A N 3.434 126.440 122.820 0.310 0.000 2.380 596 A HA 0.425 4.772 4.320 0.045 0.000 0.315 596 A C -0.486 177.175 177.584 0.129 0.000 1.101 596 A CA -0.752 51.372 52.037 0.146 0.000 0.771 596 A CB 1.256 20.148 19.000 -0.180 0.000 1.287 596 A HN 0.491 nan 8.150 nan 0.000 0.436 597 V N 2.062 122.074 119.914 0.164 0.000 2.521 597 V HA 0.372 4.519 4.120 0.045 0.000 0.286 597 V C 0.486 176.597 176.094 0.029 0.000 1.034 597 V CA 0.148 62.534 62.300 0.145 0.000 1.045 597 V CB 0.598 32.611 31.823 0.317 0.000 0.974 597 V HN 0.904 nan 8.190 nan 0.000 0.480 598 V N 2.665 122.555 119.914 -0.040 0.000 3.019 598 V HA 1.078 5.225 4.120 0.045 0.000 0.317 598 V C -0.187 175.855 176.094 -0.086 0.000 1.094 598 V CA -0.317 61.950 62.300 -0.056 0.000 1.000 598 V CB 2.004 33.794 31.823 -0.055 0.000 1.060 598 V HN 1.021 nan 8.190 nan 0.000 0.443 599 S N 0.819 116.483 115.700 -0.060 0.000 2.636 599 S HA 0.589 5.086 4.470 0.045 0.000 0.268 599 S C -0.767 173.805 174.600 -0.047 0.000 1.159 599 S CA -1.202 56.961 58.200 -0.063 0.000 0.815 599 S CB 1.391 64.574 63.200 -0.028 0.000 1.130 599 S HN 0.958 nan 8.310 nan 0.000 0.471 600 R N 0.893 121.364 120.500 -0.048 0.000 2.679 600 R HA 0.268 4.635 4.340 0.045 0.000 0.268 600 R C 1.634 177.918 176.300 -0.027 0.000 1.044 600 R CA 0.583 56.659 56.100 -0.040 0.000 1.105 600 R CB 0.413 30.686 30.300 -0.044 0.000 0.989 600 R HN 0.873 nan 8.270 nan 0.000 0.447 601 S N 1.493 117.181 115.700 -0.021 0.000 2.382 601 S HA -0.185 4.312 4.470 0.045 0.000 0.228 601 S C 1.225 175.811 174.600 -0.022 0.000 1.027 601 S CA 1.456 59.649 58.200 -0.011 0.000 0.991 601 S CB -0.223 62.976 63.200 -0.002 0.000 0.823 601 S HN 0.825 nan 8.310 nan 0.000 0.469 602 D N 0.824 121.203 120.400 -0.036 0.000 2.378 602 D HA -0.116 4.551 4.640 0.045 0.000 0.222 602 D C 1.578 177.824 176.300 -0.090 0.000 0.980 602 D CA 0.516 54.480 54.000 -0.061 0.000 0.907 602 D CB -0.148 40.615 40.800 -0.061 0.000 0.899 602 D HN 0.269 nan 8.370 nan 0.000 0.527 603 R N -0.265 120.202 120.500 -0.055 0.000 2.394 603 R HA 0.344 4.711 4.340 0.045 0.000 0.220 603 R C 2.098 178.414 176.300 0.026 0.000 0.887 603 R CA 0.641 56.719 56.100 -0.036 0.000 1.034 603 R CB -0.236 30.056 30.300 -0.014 0.000 1.179 603 R HN 0.182 nan 8.270 nan 0.000 0.561 604 A N 1.682 124.511 122.820 0.016 0.000 1.896 604 A HA -0.258 4.089 4.320 0.045 0.000 0.220 604 A C 2.280 179.900 177.584 0.059 0.000 1.206 604 A CA 2.494 54.554 52.037 0.038 0.000 0.647 604 A CB -0.712 18.303 19.000 0.026 0.000 0.828 604 A HN 0.303 nan 8.150 nan 0.000 0.455 605 A N -1.781 121.065 122.820 0.045 0.000 1.902 605 A HA -0.238 4.109 4.320 0.045 0.000 0.217 605 A C 2.166 179.805 177.584 0.093 0.000 1.181 605 A CA 1.877 53.947 52.037 0.056 0.000 0.623 605 A CB -0.918 18.101 19.000 0.031 0.000 0.818 605 A HN 0.822 nan 8.150 nan 0.000 0.443 606 H N -0.471 118.597 119.070 -0.003 0.000 2.395 606 H HA -0.035 4.548 4.556 0.045 0.000 0.299 606 H C 1.973 177.349 175.328 0.081 0.000 1.070 606 H CA 1.761 57.827 56.048 0.029 0.000 1.356 606 H CB 0.089 29.843 29.762 -0.013 0.000 1.401 606 H HN 0.230 nan 8.280 nan 0.000 0.524 607 V N 1.319 121.301 119.914 0.115 0.000 2.343 607 V HA -0.212 3.935 4.120 0.045 0.000 0.247 607 V C 2.533 178.697 176.094 0.117 0.000 1.051 607 V CA 2.139 64.507 62.300 0.113 0.000 1.036 607 V CB -0.524 31.389 31.823 0.149 0.000 0.654 607 V HN 0.453 nan 8.190 nan 0.000 0.451 608 E N 0.108 120.370 120.200 0.102 0.000 2.031 608 E HA -0.310 4.067 4.350 0.045 0.000 0.193 608 E C 2.333 178.989 176.600 0.094 0.000 0.994 608 E CA 1.737 58.203 56.400 0.109 0.000 0.800 608 E CB -0.198 29.555 29.700 0.088 0.000 0.752 608 E HN 0.729 nan 8.360 nan 0.000 0.447 609 Q N 0.394 120.227 119.800 0.056 0.000 2.061 609 Q HA -0.170 4.197 4.340 0.045 0.000 0.204 609 Q C 2.209 178.248 176.000 0.064 0.000 0.984 609 Q CA 2.113 57.944 55.803 0.048 0.000 0.846 609 Q CB -0.148 28.607 28.738 0.028 0.000 0.902 609 Q HN 0.256 nan 8.270 nan 0.000 0.421 610 V N 0.980 120.901 119.914 0.012 0.000 2.332 610 V HA -0.264 3.883 4.120 0.045 0.000 0.248 610 V C 2.410 178.609 176.094 0.175 0.000 1.055 610 V CA 1.436 63.782 62.300 0.075 0.000 1.038 610 V CB -0.561 31.252 31.823 -0.017 0.000 0.651 610 V HN 0.333 nan 8.190 nan 0.000 0.450 611 L N -0.962 120.381 121.223 0.199 0.000 2.093 611 L HA -0.081 4.286 4.340 0.045 0.000 0.208 611 L C 2.183 179.162 176.870 0.181 0.000 1.085 611 L CA 1.632 56.627 54.840 0.259 0.000 0.755 611 L CB -0.708 41.550 42.059 0.331 0.000 0.904 611 L HN 0.227 nan 8.230 nan 0.000 0.435 612 L N -1.570 119.744 121.223 0.152 0.000 2.046 612 L HA -0.277 4.090 4.340 0.045 0.000 0.208 612 L C 2.630 179.570 176.870 0.115 0.000 1.077 612 L CA 1.459 56.368 54.840 0.116 0.000 0.747 612 L CB -0.654 41.465 42.059 0.101 0.000 0.896 612 L HN 0.377 nan 8.230 nan 0.000 0.432 613 H N -0.587 118.504 119.070 0.035 0.000 2.357 613 H HA -0.143 4.441 4.556 0.045 0.000 0.301 613 H C 2.288 177.613 175.328 -0.005 0.000 1.082 613 H CA 1.413 57.465 56.048 0.006 0.000 1.342 613 H CB 0.113 29.881 29.762 0.010 0.000 1.389 613 H HN 0.162 nan 8.280 nan 0.000 0.511 614 Q N 0.344 120.107 119.800 -0.061 0.000 2.124 614 Q HA -0.193 4.174 4.340 0.045 0.000 0.202 614 Q C 2.392 178.321 176.000 -0.118 0.000 0.977 614 Q CA 1.941 57.735 55.803 -0.015 0.000 0.850 614 Q CB -0.323 28.640 28.738 0.374 0.000 0.901 614 Q HN 0.877 nan 8.270 nan 0.000 0.429 615 Q N -0.733 119.007 119.800 -0.101 0.000 2.172 615 Q HA 0.031 4.398 4.340 0.045 0.000 0.200 615 Q C 1.819 177.712 176.000 -0.179 0.000 0.964 615 Q CA 1.198 56.901 55.803 -0.167 0.000 0.855 615 Q CB -0.236 28.465 28.738 -0.061 0.000 0.918 615 Q HN 0.198 nan 8.270 nan 0.000 0.444 616 A N 1.041 123.773 122.820 -0.147 0.000 2.131 616 A HA -0.051 4.296 4.320 0.045 0.000 0.220 616 A C 1.941 179.371 177.584 -0.257 0.000 1.158 616 A CA 1.038 52.991 52.037 -0.139 0.000 0.665 616 A CB -0.343 18.625 19.000 -0.054 0.000 0.795 616 A HN 0.459 nan 8.150 nan 0.000 0.460 617 L N -3.376 117.565 121.223 -0.470 0.000 2.388 617 L HA 0.199 4.566 4.340 0.045 0.000 0.209 617 L C 0.967 177.339 176.870 -0.830 0.000 1.061 617 L CA 0.499 54.871 54.840 -0.781 0.000 0.834 617 L CB 0.138 41.411 42.059 -1.310 0.000 1.029 617 L HN 0.382 nan 8.230 nan 0.000 0.473 618 F N -0.710 119.110 119.950 -0.217 0.000 2.781 618 F HA 0.382 4.936 4.527 0.045 0.000 0.322 618 F C 1.351 176.822 175.800 -0.549 0.000 1.108 618 F CA -0.741 57.063 58.000 -0.327 0.000 1.179 618 F CB -0.521 38.299 39.000 -0.301 0.000 1.072 618 F HN -0.155 nan 8.300 nan 0.000 0.545 619 G N 0.320 108.916 108.800 -0.341 0.000 2.485 619 G HA2 0.084 4.072 3.960 0.045 0.000 0.260 619 G HA3 0.084 4.072 3.960 0.045 0.000 0.260 619 G C 1.133 175.952 174.900 -0.134 0.000 1.459 619 G CA -0.229 44.664 45.100 -0.346 0.000 1.060 619 G HN 0.139 nan 8.290 nan 0.000 0.546 620 K N -0.647 119.774 120.400 0.036 0.000 2.063 620 K HA -0.064 4.283 4.320 0.045 0.000 0.208 620 K C 1.484 178.072 176.600 -0.021 0.000 1.048 620 K CA 1.717 58.021 56.287 0.028 0.000 0.928 620 K CB -0.177 32.354 32.500 0.051 0.000 0.713 620 K HN 0.509 nan 8.250 nan 0.000 0.442 621 N N -0.032 118.651 118.700 -0.029 0.000 2.275 621 N HA 0.123 4.890 4.740 0.045 0.000 0.236 621 N C -0.285 175.190 175.510 -0.059 0.000 1.154 621 N CA -0.482 52.545 53.050 -0.037 0.000 0.866 621 N CB 1.220 39.691 38.487 -0.027 0.000 1.093 621 N HN 0.139 nan 8.380 nan 0.000 0.515 622 G N 0.804 109.551 108.800 -0.088 0.000 2.630 622 G HA2 -0.078 3.909 3.960 0.045 0.000 0.236 622 G HA3 -0.078 3.909 3.960 0.045 0.000 0.236 622 G C 0.950 175.780 174.900 -0.116 0.000 1.248 622 G CA -0.262 44.757 45.100 -0.135 0.000 0.844 622 G HN 0.122 nan 8.290 nan 0.000 0.588 623 K N 0.403 120.712 120.400 -0.151 0.000 2.074 623 K HA -0.121 4.226 4.320 0.045 0.000 0.209 623 K C 1.035 177.595 176.600 -0.067 0.000 1.048 623 K CA 1.529 57.752 56.287 -0.106 0.000 0.926 623 K CB 0.028 32.454 32.500 -0.123 0.000 0.713 623 K HN 0.458 nan 8.250 nan 0.000 0.444 624 N N -0.244 118.412 118.700 -0.072 0.000 2.235 624 N HA 0.003 4.770 4.740 0.045 0.000 0.231 624 N C 1.054 176.651 175.510 0.146 0.000 1.177 624 N CA -0.015 53.075 53.050 0.065 0.000 0.874 624 N CB 0.047 38.636 38.487 0.170 0.000 1.097 624 N HN 0.170 nan 8.380 nan 0.000 0.518 625 c N 2.153 120.786 118.600 0.055 0.000 4.308 625 c HA 0.079 4.676 4.570 0.045 0.000 0.296 625 c C -0.365 173.720 174.090 -0.009 0.000 1.254 625 c CA 1.058 57.394 56.329 0.010 0.000 1.824 625 c CB -0.970 41.494 42.510 -0.077 0.000 2.103 625 c HN 0.163 nan 8.230 nan 0.000 0.443 626 P HA -0.146 nan 4.420 nan 0.000 0.217 626 P C 1.035 178.337 177.300 0.003 0.000 1.162 626 P CA 2.415 65.502 63.100 -0.021 0.000 0.901 626 P CB -0.380 31.311 31.700 -0.017 0.000 0.793 627 D N -0.303 120.110 120.400 0.021 0.000 2.088 627 D HA -0.174 4.493 4.640 0.045 0.000 0.191 627 D C 1.756 178.093 176.300 0.060 0.000 0.992 627 D CA 1.463 55.484 54.000 0.036 0.000 0.831 627 D CB -0.392 40.431 40.800 0.037 0.000 0.973 627 D HN 0.328 nan 8.370 nan 0.000 0.447 628 K N -1.060 119.401 120.400 0.102 0.000 2.216 628 K HA 0.158 4.505 4.320 0.045 0.000 0.207 628 K C 0.275 176.993 176.600 0.197 0.000 1.041 628 K CA 0.021 56.393 56.287 0.141 0.000 0.966 628 K CB 0.958 33.562 32.500 0.174 0.000 0.955 628 K HN 0.071 nan 8.250 nan 0.000 0.468 629 F N 0.427 120.382 119.950 0.007 0.000 2.635 629 F HA 0.277 4.832 4.527 0.046 0.000 0.314 629 F C -1.903 173.830 175.800 -0.112 0.000 1.119 629 F CA -1.154 56.779 58.000 -0.112 0.000 1.000 629 F CB 1.237 40.064 39.000 -0.288 0.000 1.278 629 F HN -0.075 nan 8.300 nan 0.000 0.446 630 c N 7.116 125.064 118.600 -1.087 0.000 2.319 630 c HA 0.371 4.968 4.570 0.045 0.000 0.323 630 c C 1.646 174.917 174.090 -1.365 0.000 1.277 630 c CA -0.747 55.012 56.329 -0.949 0.000 1.517 630 c CB 0.650 42.879 42.510 -0.468 0.000 2.206 630 c HN 1.059 nan 8.230 nan 0.000 0.486 631 L N 1.361 121.821 121.223 -1.272 0.000 2.187 631 L HA -0.087 4.280 4.340 0.045 0.000 0.213 631 L C 1.010 177.450 176.870 -0.717 0.000 1.100 631 L CA 1.870 55.992 54.840 -1.197 0.000 0.765 631 L CB -0.099 41.016 42.059 -1.574 0.000 0.904 631 L HN 0.701 nan 8.230 nan 0.000 0.437 632 F N -0.766 118.931 119.950 -0.421 0.000 2.647 632 F HA 0.280 4.836 4.527 0.047 0.000 0.300 632 F C 0.414 176.116 175.800 -0.164 0.000 1.106 632 F CA -0.515 57.340 58.000 -0.241 0.000 1.313 632 F CB -0.214 38.648 39.000 -0.230 0.000 1.007 632 F HN -0.205 nan 8.300 nan 0.000 0.536 633 K N -0.004 120.344 120.400 -0.087 0.000 2.318 633 K HA 0.646 4.993 4.320 0.045 0.000 0.249 633 K C 0.365 176.946 176.600 -0.031 0.000 0.942 633 K CA -0.353 55.905 56.287 -0.050 0.000 0.808 633 K CB 1.856 34.305 32.500 -0.085 0.000 1.189 633 K HN -0.080 nan 8.250 nan 0.000 0.428 634 S N 0.578 116.294 115.700 0.026 0.000 2.690 634 S HA 0.046 4.543 4.470 0.045 0.000 0.227 634 S C -1.127 173.516 174.600 0.072 0.000 0.750 634 S CA -0.348 57.887 58.200 0.058 0.000 1.015 634 S CB -1.002 62.256 63.200 0.097 0.000 1.556 634 S HN 0.733 nan 8.310 nan 0.000 0.487 635 E N -0.223 120.008 120.200 0.051 0.000 2.240 635 E HA -0.265 4.112 4.350 0.045 0.000 0.194 635 E C 0.301 176.951 176.600 0.083 0.000 1.385 635 E CA 0.663 57.097 56.400 0.056 0.000 0.686 635 E CB -2.838 26.897 29.700 0.058 0.000 1.125 635 E HN 0.800 nan 8.360 nan 0.000 0.359 636 T N -0.830 113.771 114.554 0.079 0.000 6.885 636 T HA -0.292 4.085 4.350 0.045 0.000 0.286 636 T C 0.769 175.564 174.700 0.159 0.000 2.119 636 T CA 2.148 64.311 62.100 0.105 0.000 3.358 636 T CB -0.677 68.251 68.868 0.099 0.000 1.764 636 T HN 0.616 nan 8.240 nan 0.000 1.202 637 K N 0.475 120.967 120.400 0.153 0.000 2.367 637 K HA 0.286 4.633 4.320 0.045 0.000 0.194 637 K C 0.750 177.465 176.600 0.192 0.000 1.027 637 K CA 0.443 56.839 56.287 0.180 0.000 1.075 637 K CB 0.122 32.718 32.500 0.161 0.000 0.845 637 K HN 0.634 nan 8.250 nan 0.000 0.529 638 N N 1.559 120.368 118.700 0.182 0.000 2.714 638 N HA -0.178 4.589 4.740 0.045 0.000 0.253 638 N C -1.256 174.386 175.510 0.220 0.000 1.024 638 N CA -0.088 53.087 53.050 0.208 0.000 0.726 638 N CB -1.179 37.454 38.487 0.244 0.000 0.908 638 N HN 0.158 nan 8.380 nan 0.000 0.542 639 L N 0.972 122.315 121.223 0.200 0.000 2.276 639 L HA 0.349 4.716 4.340 0.045 0.000 0.286 639 L C 1.644 178.635 176.870 0.201 0.000 1.061 639 L CA -0.584 54.369 54.840 0.189 0.000 0.807 639 L CB 0.928 43.086 42.059 0.165 0.000 1.177 639 L HN 0.302 nan 8.230 nan 0.000 0.429 640 L N 1.405 122.722 121.223 0.157 0.000 3.888 640 L HA -0.346 4.021 4.340 0.045 0.000 0.362 640 L C -0.278 176.406 176.870 -0.311 0.000 0.963 640 L CA 1.601 56.451 54.840 0.018 0.000 2.926 640 L CB -1.125 40.991 42.059 0.096 0.000 0.851 640 L HN 0.428 nan 8.230 nan 0.000 0.728 641 F N -0.910 119.186 119.950 0.244 0.000 2.629 641 F HA 0.468 5.021 4.527 0.044 0.000 0.316 641 F C 0.562 176.463 175.800 0.169 0.000 1.081 641 F CA -0.970 57.166 58.000 0.228 0.000 0.954 641 F CB 0.755 39.902 39.000 0.245 0.000 1.337 641 F HN -0.169 nan 8.300 nan 0.000 0.474 642 N N 1.223 120.098 118.700 0.291 0.000 2.518 642 N HA 0.008 4.775 4.740 0.045 0.000 0.266 642 N C 0.402 175.964 175.510 0.086 0.000 1.196 642 N CA 0.187 53.325 53.050 0.146 0.000 0.947 642 N CB 0.845 39.334 38.487 0.004 0.000 1.098 642 N HN 0.608 nan 8.380 nan 0.000 0.450 643 D N 0.558 121.001 120.400 0.072 0.000 2.221 643 D HA -0.148 4.519 4.640 0.045 0.000 0.204 643 D C 0.802 177.090 176.300 -0.021 0.000 0.982 643 D CA 1.155 55.183 54.000 0.046 0.000 0.857 643 D CB -0.058 40.769 40.800 0.045 0.000 0.934 643 D HN 0.603 nan 8.370 nan 0.000 0.475 644 N N -0.207 118.448 118.700 -0.075 0.000 2.346 644 N HA -0.036 4.731 4.740 0.045 0.000 0.225 644 N C -0.644 174.766 175.510 -0.167 0.000 1.144 644 N CA -0.047 52.934 53.050 -0.115 0.000 0.837 644 N CB -0.335 38.069 38.487 -0.138 0.000 1.069 644 N HN -0.268 nan 8.380 nan 0.000 0.487 645 T N 0.434 114.842 114.554 -0.243 0.000 2.749 645 T HA 0.062 4.439 4.350 0.045 0.000 0.295 645 T C 0.925 175.371 174.700 -0.423 0.000 0.936 645 T CA -0.403 61.434 62.100 -0.438 0.000 1.060 645 T CB 1.829 70.209 68.868 -0.813 0.000 0.904 645 T HN 0.284 nan 8.240 nan 0.000 0.500 646 E N 1.474 121.512 120.200 -0.270 0.000 2.028 646 E HA -0.029 4.348 4.350 0.045 0.000 0.190 646 E C 0.766 177.278 176.600 -0.146 0.000 0.984 646 E CA 0.728 57.036 56.400 -0.153 0.000 0.800 646 E CB 0.281 29.925 29.700 -0.094 0.000 0.758 646 E HN 0.853 nan 8.360 nan 0.000 0.448 647 c N -2.065 116.408 118.600 -0.213 0.000 3.306 647 c HA 0.560 5.157 4.570 0.045 0.000 0.335 647 c C -0.858 173.137 174.090 -0.157 0.000 1.382 647 c CA -1.485 54.778 56.329 -0.110 0.000 1.254 647 c CB 0.067 42.583 42.510 0.009 0.000 1.555 647 c HN 0.146 nan 8.230 nan 0.000 0.463 648 L N 2.329 123.537 121.223 -0.026 0.000 2.349 648 L HA 0.637 5.004 4.340 0.045 0.000 0.275 648 L C 0.753 177.661 176.870 0.064 0.000 1.115 648 L CA 0.104 54.971 54.840 0.045 0.000 0.820 648 L CB 0.952 43.095 42.059 0.140 0.000 1.135 648 L HN 1.017 nan 8.230 nan 0.000 0.445 649 A N 3.892 126.754 122.820 0.071 0.000 2.340 649 A HA 0.574 4.921 4.320 0.045 0.000 0.331 649 A C -0.415 177.217 177.584 0.079 0.000 1.140 649 A CA -0.839 51.235 52.037 0.063 0.000 0.801 649 A CB 0.884 19.914 19.000 0.050 0.000 1.234 649 A HN 0.694 nan 8.150 nan 0.000 0.469 650 K N 0.977 121.415 120.400 0.064 0.000 2.276 650 K HA 0.237 4.584 4.320 0.045 0.000 0.259 650 K C 0.292 176.935 176.600 0.072 0.000 1.001 650 K CA -0.180 56.146 56.287 0.065 0.000 0.927 650 K CB 0.535 33.065 32.500 0.049 0.000 0.969 650 K HN 0.625 nan 8.250 nan 0.000 0.490 651 L N 0.597 121.867 121.223 0.079 0.000 2.269 651 L HA 0.121 4.488 4.340 0.045 0.000 0.200 651 L C 0.750 177.670 176.870 0.083 0.000 1.069 651 L CA 0.472 55.374 54.840 0.104 0.000 0.804 651 L CB -0.212 41.922 42.059 0.125 0.000 0.987 651 L HN 1.019 nan 8.230 nan 0.000 0.468 652 G N -0.126 108.712 108.800 0.064 0.000 3.396 652 G HA2 0.109 4.096 3.960 0.045 0.000 0.682 652 G HA3 0.109 4.096 3.960 0.045 0.000 0.682 652 G C 0.603 175.534 174.900 0.051 0.000 0.924 652 G CA -0.042 45.086 45.100 0.047 0.000 0.770 652 G HN 0.795 nan 8.290 nan 0.000 0.484 653 G N 2.037 110.863 108.800 0.044 0.000 2.134 653 G HA2 -0.085 3.902 3.960 0.045 0.000 0.209 653 G HA3 -0.085 3.902 3.960 0.045 0.000 0.209 653 G C 0.631 175.561 174.900 0.051 0.000 0.993 653 G CA 0.533 45.659 45.100 0.043 0.000 0.669 653 G HN 2.005 nan 8.290 nan 0.000 0.519 654 R N -0.105 120.427 120.500 0.053 0.000 1.869 654 R HA -0.161 4.206 4.340 0.045 0.000 0.198 654 R C -1.641 174.698 176.300 0.066 0.000 0.622 654 R CA 0.860 56.995 56.100 0.057 0.000 0.411 654 R CB -1.071 29.256 30.300 0.045 0.000 1.485 654 R HN 0.533 nan 8.270 nan 0.000 0.558 655 P HA 0.008 nan 4.420 nan 0.000 0.272 655 P C 0.224 177.589 177.300 0.107 0.000 1.223 655 P CA -0.118 63.045 63.100 0.104 0.000 0.784 655 P CB 0.886 32.687 31.700 0.168 0.000 0.923 656 T N -1.056 113.552 114.554 0.089 0.000 2.902 656 T HA 0.180 4.557 4.350 0.045 0.000 0.280 656 T C 1.338 176.112 174.700 0.124 0.000 0.992 656 T CA -0.411 61.751 62.100 0.104 0.000 1.015 656 T CB 0.241 69.143 68.868 0.057 0.000 1.044 656 T HN 0.517 nan 8.240 nan 0.000 0.520 657 Y N 0.384 120.743 120.300 0.100 0.000 2.256 657 Y HA -0.052 4.525 4.550 0.045 0.000 0.288 657 Y C 2.009 178.021 175.900 0.186 0.000 1.155 657 Y CA 1.554 59.742 58.100 0.147 0.000 1.203 657 Y CB -0.832 37.682 38.460 0.089 0.000 0.980 657 Y HN 0.743 nan 8.280 nan 0.000 0.530 658 E N 0.570 120.276 120.200 -0.824 0.000 2.152 658 E HA -0.138 4.239 4.350 0.045 0.000 0.192 658 E C 1.970 178.475 176.600 -0.158 0.000 0.983 658 E CA 1.344 57.407 56.400 -0.561 0.000 0.818 658 E CB -0.089 29.272 29.700 -0.565 0.000 0.758 658 E HN 0.697 nan 8.360 nan 0.000 0.467 659 E N -0.101 120.052 120.200 -0.078 0.000 2.107 659 E HA -0.168 4.209 4.350 0.045 0.000 0.191 659 E C 1.699 178.329 176.600 0.051 0.000 0.982 659 E CA 0.609 57.008 56.400 -0.001 0.000 0.809 659 E CB -0.093 29.621 29.700 0.023 0.000 0.756 659 E HN 0.267 nan 8.360 nan 0.000 0.459 660 Y N 1.380 121.696 120.300 0.027 0.000 2.145 660 Y HA -0.197 4.381 4.550 0.046 0.000 0.286 660 Y C 1.836 177.792 175.900 0.093 0.000 1.145 660 Y CA 1.490 59.634 58.100 0.074 0.000 1.148 660 Y CB -0.058 38.472 38.460 0.117 0.000 0.981 660 Y HN -0.060 nan 8.280 nan 0.000 0.507 661 L N -0.336 120.961 121.223 0.123 0.000 2.240 661 L HA 0.167 4.534 4.340 0.045 0.000 0.211 661 L C 1.184 178.083 176.870 0.049 0.000 1.106 661 L CA 0.471 55.391 54.840 0.134 0.000 0.793 661 L CB -1.029 41.252 42.059 0.369 0.000 0.927 661 L HN 0.429 nan 8.230 nan 0.000 0.446 662 G N -0.455 108.351 108.800 0.010 0.000 2.716 662 G HA2 -0.239 3.748 3.960 0.045 0.000 0.686 662 G HA3 -0.239 3.748 3.960 0.045 0.000 0.686 662 G C 0.482 175.394 174.900 0.020 0.000 1.337 662 G CA -0.235 44.861 45.100 -0.006 0.000 0.829 662 G HN 0.089 nan 8.290 nan 0.000 0.599 663 T N 0.610 115.164 114.554 -0.000 0.000 2.720 663 T HA -0.114 4.264 4.350 0.045 0.000 0.268 663 T C 2.004 176.713 174.700 0.015 0.000 1.037 663 T CA 1.917 64.018 62.100 0.001 0.000 1.144 663 T CB -0.208 68.656 68.868 -0.007 0.000 0.864 663 T HN 0.630 nan 8.240 nan 0.000 0.444 664 E N 0.654 120.867 120.200 0.022 0.000 2.026 664 E HA -0.177 4.201 4.350 0.045 0.000 0.206 664 E C 1.968 178.616 176.600 0.080 0.000 1.028 664 E CA 1.589 58.009 56.400 0.033 0.000 0.845 664 E CB -0.659 29.053 29.700 0.019 0.000 0.772 664 E HN 0.577 nan 8.360 nan 0.000 0.462 665 Y N 1.396 121.662 120.300 -0.056 0.000 2.224 665 Y HA -0.166 4.412 4.550 0.047 0.000 0.289 665 Y C 2.341 178.204 175.900 -0.063 0.000 1.146 665 Y CA 0.746 58.808 58.100 -0.062 0.000 1.182 665 Y CB -0.421 38.005 38.460 -0.057 0.000 0.983 665 Y HN -0.176 nan 8.280 nan 0.000 0.524 666 V N -0.023 119.861 119.914 -0.050 0.000 2.626 666 V HA -0.273 3.874 4.120 0.045 0.000 0.252 666 V C 2.372 178.391 176.094 -0.126 0.000 1.067 666 V CA 2.336 64.567 62.300 -0.114 0.000 1.081 666 V CB -1.215 30.632 31.823 0.039 0.000 0.686 666 V HN 0.662 nan 8.190 nan 0.000 0.468 667 T N -2.214 112.298 114.554 -0.070 0.000 3.014 667 T HA 0.101 4.478 4.350 0.045 0.000 0.263 667 T C 1.912 176.558 174.700 -0.089 0.000 1.078 667 T CA 0.964 63.032 62.100 -0.054 0.000 1.135 667 T CB -0.074 68.783 68.868 -0.020 0.000 0.895 667 T HN 0.397 nan 8.240 nan 0.000 0.480 668 A N 2.052 124.809 122.820 -0.104 0.000 1.877 668 A HA 0.119 4.466 4.320 0.045 0.000 0.216 668 A C 2.307 179.774 177.584 -0.195 0.000 1.186 668 A CA 1.405 53.383 52.037 -0.098 0.000 0.620 668 A CB -0.832 18.170 19.000 0.003 0.000 0.822 668 A HN 0.572 nan 8.150 nan 0.000 0.443 669 I N -0.200 120.129 120.570 -0.401 0.000 2.252 669 I HA -0.237 3.960 4.170 0.045 0.000 0.245 669 I C 2.949 178.839 176.117 -0.378 0.000 1.102 669 I CA 0.991 61.970 61.300 -0.534 0.000 1.385 669 I CB -0.430 36.904 38.000 -1.110 0.000 1.064 669 I HN 0.338 nan 8.210 nan 0.000 0.414 670 A N 1.212 123.859 122.820 -0.288 0.000 1.858 670 A HA -0.224 4.123 4.320 0.045 0.000 0.216 670 A C 2.154 179.717 177.584 -0.036 0.000 1.190 670 A CA 1.945 53.941 52.037 -0.069 0.000 0.617 670 A CB -0.789 18.225 19.000 0.024 0.000 0.827 670 A HN 0.410 nan 8.150 nan 0.000 0.443 671 N N -0.271 118.400 118.700 -0.048 0.000 2.094 671 N HA -0.175 4.592 4.740 0.045 0.000 0.191 671 N C 1.619 177.121 175.510 -0.012 0.000 1.023 671 N CA 1.765 54.802 53.050 -0.023 0.000 0.857 671 N CB -0.490 37.980 38.487 -0.028 0.000 1.013 671 N HN 0.444 nan 8.380 nan 0.000 0.426 672 L N 1.640 122.840 121.223 -0.038 0.000 2.217 672 L HA -0.001 4.366 4.340 0.045 0.000 0.211 672 L C 1.568 178.468 176.870 0.050 0.000 1.107 672 L CA 1.601 56.435 54.840 -0.010 0.000 0.783 672 L CB -0.207 41.813 42.059 -0.065 0.000 0.919 672 L HN -0.098 nan 8.230 nan 0.000 0.442 673 K N 0.481 120.896 120.400 0.025 0.000 2.486 673 K HA -0.091 4.256 4.320 0.045 0.000 0.194 673 K C 1.775 178.421 176.600 0.077 0.000 1.033 673 K CA 0.796 57.124 56.287 0.068 0.000 1.004 673 K CB 0.033 32.571 32.500 0.063 0.000 0.798 673 K HN 0.587 nan 8.250 nan 0.000 0.495 674 K N -0.134 120.304 120.400 0.062 0.000 2.228 674 K HA -0.028 4.319 4.320 0.045 0.000 0.202 674 K C 1.952 178.593 176.600 0.068 0.000 1.051 674 K CA 1.011 57.332 56.287 0.056 0.000 0.960 674 K CB -0.237 32.286 32.500 0.039 0.000 0.743 674 K HN -0.096 nan 8.250 nan 0.000 0.458 675 c N 1.174 119.835 118.600 0.101 0.000 2.453 675 c HA 0.063 4.660 4.570 0.045 0.000 0.277 675 c C 1.696 175.864 174.090 0.129 0.000 1.262 675 c CA 0.198 56.599 56.329 0.121 0.000 1.718 675 c CB -0.578 42.059 42.510 0.212 0.000 2.031 675 c HN 0.497 nan 8.230 nan 0.000 0.480 682 E N 1.208 121.412 120.200 0.007 0.000 2.103 682 E HA 0.728 5.105 4.350 0.045 0.000 0.254 682 E C -0.749 175.839 176.600 -0.020 0.000 0.940 682 E CA 0.187 56.587 56.400 0.001 0.000 0.771 682 E CB 0.824 30.530 29.700 0.011 0.000 1.153 682 E HN 0.354 nan 8.360 nan 0.000 0.428 683 A N 2.810 125.604 122.820 -0.043 0.000 2.610 683 A HA 0.310 4.657 4.320 0.045 0.000 0.291 683 A C -1.077 176.449 177.584 -0.097 0.000 1.086 683 A CA -0.755 51.248 52.037 -0.057 0.000 0.677 683 A CB 1.070 20.043 19.000 -0.045 0.000 1.278 683 A HN 0.601 nan 8.150 nan 0.000 0.414 684 c N 1.468 120.013 118.600 -0.091 0.000 2.648 684 c HA 0.480 5.077 4.570 0.045 0.000 0.415 684 c C 1.899 175.869 174.090 -0.199 0.000 1.366 684 c CA 0.380 56.641 56.329 -0.114 0.000 1.756 684 c CB -0.595 41.896 42.510 -0.031 0.000 2.549 684 c HN 1.473 nan 8.230 nan 0.000 0.597 685 A N 5.025 127.597 122.820 -0.412 0.000 2.131 685 A HA 0.094 4.441 4.320 0.045 0.000 0.220 685 A C 0.560 177.680 177.584 -0.773 0.000 1.158 685 A CA 1.191 52.828 52.037 -0.667 0.000 0.665 685 A CB -0.303 18.135 19.000 -0.936 0.000 0.795 685 A HN 0.812 nan 8.150 nan 0.000 0.460 686 F N 0.000 119.931 119.950 -0.032 0.000 2.286 686 F HA 0.000 4.554 4.527 0.045 0.000 0.279 686 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 686 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574