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 2ds9_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 176.008 175.900 0.180 0.000 1.272 342 Y CA 0.000 58.126 58.100 0.042 0.000 1.940 342 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 343 T N 1.957 116.758 114.554 0.412 0.000 3.218 343 T HA 0.373 4.744 4.350 0.035 0.000 0.241 343 T C -0.423 174.423 174.700 0.244 0.000 0.929 343 T CA -0.070 62.357 62.100 0.545 0.000 0.979 343 T CB -0.517 68.534 68.868 0.305 0.000 1.129 343 T HN 0.196 nan 8.240 nan 0.000 0.559 344 R N 1.459 122.086 120.500 0.212 0.000 2.518 344 R HA 0.527 4.889 4.340 0.035 0.000 0.296 344 R C -1.516 174.808 176.300 0.041 0.000 1.080 344 R CA -0.477 55.665 56.100 0.070 0.000 0.922 344 R CB 1.285 31.611 30.300 0.043 0.000 1.184 344 R HN 0.185 nan 8.270 nan 0.000 0.445 345 V N 4.649 124.566 119.914 0.005 0.000 2.607 345 V HA 0.305 4.447 4.120 0.035 0.000 0.289 345 V C -0.058 176.040 176.094 0.007 0.000 1.053 345 V CA -0.533 61.784 62.300 0.028 0.000 0.996 345 V CB 1.725 33.591 31.823 0.072 0.000 0.995 345 V HN 0.460 nan 8.190 nan 0.000 0.476 346 V N 4.071 123.998 119.914 0.021 0.000 2.357 346 V HA 0.329 4.471 4.120 0.035 0.000 0.284 346 V C -0.335 175.799 176.094 0.066 0.000 1.018 346 V CA -0.659 61.649 62.300 0.013 0.000 0.841 346 V CB 1.483 33.290 31.823 -0.026 0.000 0.991 346 V HN 0.866 nan 8.190 nan 0.000 0.437 347 W N 4.764 126.001 121.300 -0.106 0.000 2.438 347 W HA 0.462 5.142 4.660 0.034 0.000 0.324 347 W C -0.404 176.093 176.519 -0.036 0.000 1.119 347 W CA -0.631 56.685 57.345 -0.047 0.000 1.221 347 W CB 1.826 31.272 29.460 -0.024 0.000 1.253 347 W HN 0.600 nan 8.180 nan 0.000 0.555 348 c N 5.454 123.915 118.600 -0.233 0.000 2.273 348 c HA 0.747 5.338 4.570 0.035 0.000 0.328 348 c C 0.234 174.342 174.090 0.030 0.000 1.275 348 c CA -0.234 56.032 56.329 -0.104 0.000 1.704 348 c CB -0.749 41.636 42.510 -0.208 0.000 2.326 348 c HN 0.576 nan 8.230 nan 0.000 0.517 349 A N 5.250 128.129 122.820 0.098 0.000 2.317 349 A HA 0.693 5.034 4.320 0.035 0.000 0.327 349 A C -0.634 176.967 177.584 0.028 0.000 1.178 349 A CA -0.356 51.755 52.037 0.124 0.000 0.817 349 A CB 0.894 19.987 19.000 0.154 0.000 1.189 349 A HN 0.826 nan 8.150 nan 0.000 0.489 350 V N 2.573 122.497 119.914 0.017 0.000 2.320 350 V HA 0.637 4.778 4.120 0.035 0.000 0.265 350 V C 0.811 176.874 176.094 -0.051 0.000 1.048 350 V CA 0.790 63.067 62.300 -0.038 0.000 0.865 350 V CB -0.401 31.391 31.823 -0.051 0.000 1.043 350 V HN 1.932 nan 8.190 nan 0.000 0.474 351 G N 7.033 115.799 108.800 -0.057 0.000 2.663 351 G HA2 -0.075 3.906 3.960 0.035 0.000 0.686 351 G HA3 -0.075 3.906 3.960 0.035 0.000 0.686 351 G C -1.689 173.195 174.900 -0.027 0.000 1.246 351 G CA -0.262 44.800 45.100 -0.063 0.000 0.795 351 G HN 0.468 nan 8.290 nan 0.000 0.627 352 P HA -0.075 nan 4.420 nan 0.000 0.218 352 P C 1.230 178.536 177.300 0.009 0.000 1.149 352 P CA 1.675 64.770 63.100 -0.008 0.000 0.817 352 P CB 0.185 31.878 31.700 -0.013 0.000 0.785 353 E N -0.020 120.186 120.200 0.009 0.000 2.152 353 E HA -0.131 4.240 4.350 0.035 0.000 0.192 353 E C 1.960 178.592 176.600 0.053 0.000 0.983 353 E CA 0.732 57.151 56.400 0.031 0.000 0.818 353 E CB -0.094 29.625 29.700 0.031 0.000 0.758 353 E HN 0.411 nan 8.360 nan 0.000 0.467 354 E N 0.175 120.408 120.200 0.055 0.000 2.371 354 E HA -0.114 4.257 4.350 0.035 0.000 0.194 354 E C 1.924 178.582 176.600 0.097 0.000 1.012 354 E CA 0.134 56.587 56.400 0.088 0.000 0.860 354 E CB 0.200 29.956 29.700 0.094 0.000 0.811 354 E HN 0.208 nan 8.360 nan 0.000 0.502 355 Q N 1.371 121.210 119.800 0.065 0.000 2.096 355 Q HA -0.167 4.194 4.340 0.035 0.000 0.197 355 Q C 2.100 178.133 176.000 0.055 0.000 0.964 355 Q CA 1.171 57.009 55.803 0.059 0.000 0.838 355 Q CB 0.109 28.865 28.738 0.030 0.000 0.906 355 Q HN -0.001 nan 8.270 nan 0.000 0.444 356 K N 0.671 121.101 120.400 0.051 0.000 2.147 356 K HA -0.182 4.159 4.320 0.035 0.000 0.205 356 K C 2.045 178.690 176.600 0.074 0.000 1.049 356 K CA 1.433 57.749 56.287 0.049 0.000 0.936 356 K CB -0.010 32.516 32.500 0.043 0.000 0.722 356 K HN 0.007 nan 8.250 nan 0.000 0.446 357 K N 0.040 120.502 120.400 0.104 0.000 2.167 357 K HA -0.112 4.230 4.320 0.035 0.000 0.203 357 K C 2.156 178.867 176.600 0.186 0.000 1.052 357 K CA 1.206 57.588 56.287 0.158 0.000 0.956 357 K CB -0.208 32.386 32.500 0.157 0.000 0.735 357 K HN 0.294 nan 8.250 nan 0.000 0.451 358 c N 1.246 119.943 118.600 0.162 0.000 2.466 358 c HA -0.011 4.580 4.570 0.035 0.000 0.278 358 c C 2.575 176.696 174.090 0.051 0.000 1.288 358 c CA 0.918 57.355 56.329 0.180 0.000 1.722 358 c CB -0.632 41.979 42.510 0.168 0.000 2.017 358 c HN 0.555 nan 8.230 nan 0.000 0.488 359 Q N -0.208 119.600 119.800 0.014 0.000 2.135 359 Q HA -0.268 4.094 4.340 0.035 0.000 0.204 359 Q C 2.326 178.268 176.000 -0.097 0.000 0.981 359 Q CA 1.948 57.724 55.803 -0.046 0.000 0.856 359 Q CB -0.221 28.502 28.738 -0.025 0.000 0.902 359 Q HN 0.740 nan 8.270 nan 0.000 0.425 360 Q N -0.794 118.958 119.800 -0.081 0.000 2.124 360 Q HA -0.197 4.164 4.340 0.035 0.000 0.202 360 Q C 1.639 177.325 176.000 -0.522 0.000 0.977 360 Q CA 1.195 56.884 55.803 -0.190 0.000 0.850 360 Q CB -0.132 28.580 28.738 -0.042 0.000 0.901 360 Q HN 0.480 nan 8.270 nan 0.000 0.429 361 W N 0.342 121.160 121.300 -0.804 0.000 2.381 361 W HA -0.108 4.574 4.660 0.036 0.000 0.301 361 W C 2.355 178.467 176.519 -0.678 0.000 1.205 361 W CA 1.484 58.161 57.345 -1.113 0.000 1.285 361 W CB -0.869 28.242 29.460 -0.582 0.000 1.133 361 W HN 0.032 nan 8.180 nan 0.000 0.521 362 S N -0.064 115.416 115.700 -0.367 0.000 2.348 362 S HA -0.315 4.176 4.470 0.035 0.000 0.221 362 S C 1.974 176.420 174.600 -0.256 0.000 1.033 362 S CA 2.010 59.993 58.200 -0.362 0.000 1.010 362 S CB -0.691 62.362 63.200 -0.245 0.000 0.891 362 S HN 0.482 nan 8.310 nan 0.000 0.442 363 Q N 0.075 119.749 119.800 -0.209 0.000 2.062 363 Q HA -0.199 4.163 4.340 0.035 0.000 0.209 363 Q C 2.104 178.022 176.000 -0.136 0.000 0.996 363 Q CA 1.902 57.617 55.803 -0.147 0.000 0.859 363 Q CB -0.210 28.452 28.738 -0.127 0.000 0.920 363 Q HN 0.450 nan 8.270 nan 0.000 0.415 364 Q N -0.349 119.320 119.800 -0.217 0.000 2.364 364 Q HA -0.067 4.294 4.340 0.035 0.000 0.207 364 Q C 1.830 177.840 176.000 0.017 0.000 0.970 364 Q CA 1.354 57.083 55.803 -0.124 0.000 0.888 364 Q CB 0.181 28.724 28.738 -0.325 0.000 0.951 364 Q HN 0.509 nan 8.270 nan 0.000 0.469 365 S N -1.603 114.043 115.700 -0.091 0.000 2.556 365 S HA 0.252 4.743 4.470 0.035 0.000 0.216 365 S C 1.217 175.817 174.600 -0.000 0.000 0.970 365 S CA 0.312 58.512 58.200 -0.000 0.000 0.912 365 S CB 0.210 63.295 63.200 -0.191 0.000 0.790 365 S HN 0.358 nan 8.310 nan 0.000 0.504 366 G N 1.458 110.246 108.800 -0.020 0.000 2.323 366 G HA2 -0.294 3.687 3.960 0.035 0.000 0.292 366 G HA3 -0.294 3.687 3.960 0.035 0.000 0.292 366 G C 0.273 175.155 174.900 -0.031 0.000 1.040 366 G CA 0.357 45.450 45.100 -0.011 0.000 0.942 366 G HN 0.643 nan 8.290 nan 0.000 0.506 367 Q N -1.997 117.757 119.800 -0.077 0.000 2.494 367 Q HA -0.179 4.183 4.340 0.035 0.000 0.266 367 Q C 1.478 177.433 176.000 -0.076 0.000 1.053 367 Q CA 1.363 57.113 55.803 -0.087 0.000 1.029 367 Q CB -1.561 27.146 28.738 -0.052 0.000 1.423 367 Q HN 0.700 nan 8.270 nan 0.000 0.516 368 N N -1.166 117.488 118.700 -0.076 0.000 2.331 368 N HA 0.004 4.765 4.740 0.035 0.000 0.180 368 N C 0.056 175.489 175.510 -0.128 0.000 1.019 368 N CA 0.885 53.907 53.050 -0.046 0.000 0.881 368 N CB 0.486 38.986 38.487 0.022 0.000 0.972 368 N HN 0.107 nan 8.380 nan 0.000 0.435 369 V N -0.083 119.667 119.914 -0.273 0.000 2.735 369 V HA 0.405 4.546 4.120 0.035 0.000 0.310 369 V C -0.017 175.863 176.094 -0.358 0.000 1.061 369 V CA -0.482 61.570 62.300 -0.413 0.000 0.913 369 V CB 2.310 33.566 31.823 -0.944 0.000 1.005 369 V HN -0.085 nan 8.190 nan 0.000 0.428 370 T N 2.272 116.682 114.554 -0.241 0.000 2.865 370 T HA 0.568 4.940 4.350 0.035 0.000 0.294 370 T C -1.227 173.427 174.700 -0.077 0.000 1.119 370 T CA -0.268 61.741 62.100 -0.151 0.000 1.007 370 T CB 1.597 70.406 68.868 -0.099 0.000 1.225 370 T HN 0.748 nan 8.240 nan 0.000 0.515 371 c N 1.959 120.534 118.600 -0.043 0.000 2.563 371 c HA 0.965 5.556 4.570 0.035 0.000 0.314 371 c C 0.114 174.208 174.090 0.006 0.000 1.199 371 c CA -0.884 55.456 56.329 0.018 0.000 1.564 371 c CB 0.605 43.128 42.510 0.022 0.000 2.173 371 c HN 1.004 nan 8.230 nan 0.000 0.485 372 A N 1.875 124.706 122.820 0.018 0.000 2.365 372 A HA 0.899 5.240 4.320 0.035 0.000 0.318 372 A C -0.378 177.202 177.584 -0.007 0.000 1.091 372 A CA -0.224 51.804 52.037 -0.014 0.000 0.763 372 A CB 1.019 19.994 19.000 -0.041 0.000 1.248 372 A HN 0.811 nan 8.150 nan 0.000 0.442 373 T N 0.993 115.534 114.554 -0.022 0.000 2.856 373 T HA 0.765 5.136 4.350 0.035 0.000 0.283 373 T C -0.186 174.485 174.700 -0.048 0.000 1.008 373 T CA 0.073 62.159 62.100 -0.023 0.000 0.997 373 T CB 1.682 70.542 68.868 -0.014 0.000 0.992 373 T HN 1.408 nan 8.240 nan 0.000 0.454 374 A N 0.960 123.746 122.820 -0.058 0.000 2.498 374 A HA 0.704 5.045 4.320 0.035 0.000 0.298 374 A C 0.879 178.416 177.584 -0.078 0.000 1.075 374 A CA -0.671 51.319 52.037 -0.079 0.000 0.714 374 A CB 1.467 20.401 19.000 -0.109 0.000 1.299 374 A HN 0.652 nan 8.150 nan 0.000 0.407 375 S N -0.165 115.487 115.700 -0.080 0.000 2.522 375 S HA 0.140 4.631 4.470 0.035 0.000 0.227 375 S C 0.779 175.322 174.600 -0.095 0.000 0.986 375 S CA 1.305 59.457 58.200 -0.080 0.000 0.929 375 S CB -0.322 62.838 63.200 -0.066 0.000 0.769 375 S HN 1.258 nan 8.310 nan 0.000 0.529 376 T N -4.117 110.372 114.554 -0.109 0.000 2.792 376 T HA 0.308 4.679 4.350 0.035 0.000 0.303 376 T C 0.741 175.338 174.700 -0.173 0.000 1.310 376 T CA -0.545 61.481 62.100 -0.124 0.000 1.007 376 T CB 1.020 69.828 68.868 -0.100 0.000 1.335 376 T HN -0.230 nan 8.240 nan 0.000 0.504 377 T N 0.881 115.290 114.554 -0.241 0.000 2.777 377 T HA -0.075 4.296 4.350 0.035 0.000 0.266 377 T C 1.419 175.903 174.700 -0.360 0.000 1.040 377 T CA 1.665 63.540 62.100 -0.376 0.000 1.141 377 T CB -0.601 67.785 68.868 -0.803 0.000 0.868 377 T HN 0.673 nan 8.240 nan 0.000 0.444 378 D N 1.553 121.770 120.400 -0.306 0.000 2.106 378 D HA -0.122 4.540 4.640 0.035 0.000 0.191 378 D C 2.005 178.088 176.300 -0.361 0.000 0.997 378 D CA 1.142 55.015 54.000 -0.211 0.000 0.834 378 D CB -0.407 40.409 40.800 0.026 0.000 0.956 378 D HN 0.397 nan 8.370 nan 0.000 0.448 379 D N 0.101 120.335 120.400 -0.277 0.000 2.149 379 D HA -0.123 4.538 4.640 0.035 0.000 0.198 379 D C 2.260 178.400 176.300 -0.268 0.000 0.990 379 D CA 0.467 54.299 54.000 -0.280 0.000 0.839 379 D CB -0.501 40.188 40.800 -0.184 0.000 0.948 379 D HN 0.226 nan 8.370 nan 0.000 0.460 380 c N 0.766 119.224 118.600 -0.235 0.000 2.413 380 c HA -0.128 4.463 4.570 0.035 0.000 0.276 380 c C 2.918 176.864 174.090 -0.240 0.000 1.248 380 c CA 0.162 56.362 56.329 -0.215 0.000 1.742 380 c CB -1.004 41.387 42.510 -0.198 0.000 2.017 380 c HN 0.323 nan 8.230 nan 0.000 0.481 381 I N -0.212 120.194 120.570 -0.273 0.000 2.179 381 I HA -0.179 4.012 4.170 0.035 0.000 0.242 381 I C 2.431 178.373 176.117 -0.291 0.000 1.088 381 I CA 1.358 62.508 61.300 -0.250 0.000 1.357 381 I CB -0.551 37.333 38.000 -0.193 0.000 1.051 381 I HN 0.133 nan 8.210 nan 0.000 0.409 382 V N 1.175 120.825 119.914 -0.440 0.000 2.252 382 V HA -0.318 3.824 4.120 0.035 0.000 0.249 382 V C 2.428 178.377 176.094 -0.242 0.000 1.056 382 V CA 1.893 63.951 62.300 -0.403 0.000 1.022 382 V CB -0.554 30.976 31.823 -0.488 0.000 0.641 382 V HN 0.385 nan 8.190 nan 0.000 0.445 383 L N -0.428 120.664 121.223 -0.218 0.000 2.129 383 L HA -0.186 4.175 4.340 0.035 0.000 0.212 383 L C 2.340 179.123 176.870 -0.145 0.000 1.087 383 L CA 1.163 55.906 54.840 -0.160 0.000 0.757 383 L CB -0.520 41.452 42.059 -0.145 0.000 0.896 383 L HN 0.261 nan 8.230 nan 0.000 0.434 384 V N -0.356 119.460 119.914 -0.162 0.000 2.488 384 V HA -0.220 3.921 4.120 0.035 0.000 0.246 384 V C 2.330 178.356 176.094 -0.112 0.000 1.046 384 V CA 1.129 63.345 62.300 -0.140 0.000 1.053 384 V CB -0.251 31.478 31.823 -0.157 0.000 0.679 384 V HN 0.330 nan 8.190 nan 0.000 0.458 385 L N -0.267 120.885 121.223 -0.117 0.000 2.012 385 L HA -0.216 4.146 4.340 0.035 0.000 0.210 385 L C 2.597 179.422 176.870 -0.076 0.000 1.073 385 L CA 1.789 56.578 54.840 -0.086 0.000 0.748 385 L CB -0.710 41.301 42.059 -0.080 0.000 0.891 385 L HN 0.265 nan 8.230 nan 0.000 0.431 386 K N -0.336 120.010 120.400 -0.089 0.000 2.209 386 K HA -0.088 4.254 4.320 0.035 0.000 0.204 386 K C 1.419 177.979 176.600 -0.067 0.000 1.048 386 K CA 0.966 57.208 56.287 -0.075 0.000 0.940 386 K CB -0.113 32.337 32.500 -0.083 0.000 0.729 386 K HN 0.536 nan 8.250 nan 0.000 0.451 387 G N 0.957 109.712 108.800 -0.075 0.000 2.176 387 G HA2 -0.259 3.723 3.960 0.035 0.000 0.232 387 G HA3 -0.259 3.723 3.960 0.035 0.000 0.232 387 G C 0.533 175.390 174.900 -0.072 0.000 0.986 387 G CA 0.373 45.432 45.100 -0.067 0.000 0.643 387 G HN 0.377 nan 8.290 nan 0.000 0.522 388 E N 0.192 120.345 120.200 -0.078 0.000 2.347 388 E HA 0.441 4.813 4.350 0.035 0.000 0.196 388 E C 1.283 177.836 176.600 -0.078 0.000 1.008 388 E CA 0.892 57.246 56.400 -0.075 0.000 0.852 388 E CB 0.161 29.817 29.700 -0.075 0.000 0.783 388 E HN 0.915 nan 8.360 nan 0.000 0.505 389 A N -0.175 122.591 122.820 -0.091 0.000 2.515 389 A HA 0.330 4.671 4.320 0.035 0.000 0.296 389 A C -0.458 177.062 177.584 -0.106 0.000 1.094 389 A CA -0.751 51.228 52.037 -0.097 0.000 0.718 389 A CB 1.407 20.333 19.000 -0.123 0.000 1.307 389 A HN -0.094 nan 8.150 nan 0.000 0.408 390 D N -0.151 120.186 120.400 -0.106 0.000 2.394 390 D HA 0.407 5.069 4.640 0.035 0.000 0.226 390 D C 0.643 176.841 176.300 -0.171 0.000 0.990 390 D CA 1.646 55.588 54.000 -0.096 0.000 0.902 390 D CB 0.858 41.642 40.800 -0.027 0.000 1.038 390 D HN 0.821 nan 8.370 nan 0.000 0.499 391 A N 0.310 122.933 122.820 -0.328 0.000 2.610 391 A HA 0.685 5.026 4.320 0.035 0.000 0.291 391 A C -1.623 175.368 177.584 -0.988 0.000 1.086 391 A CA -0.739 50.980 52.037 -0.530 0.000 0.677 391 A CB 1.163 19.879 19.000 -0.473 0.000 1.278 391 A HN 0.120 nan 8.150 nan 0.000 0.414 392 L N -1.713 118.994 121.223 -0.860 0.000 2.720 392 L HA 0.787 5.149 4.340 0.035 0.000 0.261 392 L C -0.954 175.707 176.870 -0.347 0.000 1.046 392 L CA -1.046 53.285 54.840 -0.849 0.000 0.886 392 L CB 1.892 43.670 42.059 -0.469 0.000 1.493 392 L HN 0.683 nan 8.230 nan 0.000 0.407 393 N N 0.524 119.172 118.700 -0.087 0.000 2.421 393 N HA 0.763 5.525 4.740 0.035 0.000 0.285 393 N C -1.609 173.950 175.510 0.082 0.000 1.027 393 N CA -0.303 52.800 53.050 0.089 0.000 0.918 393 N CB 1.285 39.824 38.487 0.088 0.000 1.152 393 N HN 0.712 nan 8.380 nan 0.000 0.485 394 L N 1.399 122.680 121.223 0.098 0.000 2.371 394 L HA 0.434 4.795 4.340 0.035 0.000 0.262 394 L C -0.254 176.553 176.870 -0.106 0.000 1.006 394 L CA -1.224 53.652 54.840 0.060 0.000 0.818 394 L CB 1.980 44.096 42.059 0.094 0.000 1.354 394 L HN 0.608 nan 8.230 nan 0.000 0.415 395 D N 0.505 120.686 120.400 -0.365 0.000 2.357 395 D HA 0.199 4.860 4.640 0.035 0.000 0.242 395 D C 1.260 177.515 176.300 -0.074 0.000 1.153 395 D CA 0.404 53.933 54.000 -0.785 0.000 0.918 395 D CB 1.777 42.199 40.800 -0.630 0.000 1.181 395 D HN 0.591 nan 8.370 nan 0.000 0.435 396 G N 1.746 110.637 108.800 0.153 0.000 2.476 396 G HA2 -0.281 3.700 3.960 0.035 0.000 0.218 396 G HA3 -0.281 3.700 3.960 0.035 0.000 0.218 396 G C 1.436 176.520 174.900 0.306 0.000 1.164 396 G CA 0.825 46.130 45.100 0.342 0.000 0.768 396 G HN 0.653 nan 8.290 nan 0.000 0.560 397 G N -0.315 108.602 108.800 0.196 0.000 2.469 397 G HA2 -0.247 3.735 3.960 0.035 0.000 0.220 397 G HA3 -0.247 3.735 3.960 0.035 0.000 0.220 397 G C 1.651 176.632 174.900 0.136 0.000 1.136 397 G CA 1.191 46.343 45.100 0.085 0.000 0.759 397 G HN 0.431 nan 8.290 nan 0.000 0.562 398 Y N 0.361 120.734 120.300 0.122 0.000 2.286 398 Y HA 0.216 4.789 4.550 0.038 0.000 0.293 398 Y C 2.776 178.729 175.900 0.087 0.000 1.124 398 Y CA -0.614 57.539 58.100 0.088 0.000 1.178 398 Y CB -0.420 38.062 38.460 0.037 0.000 1.010 398 Y HN 0.119 nan 8.280 nan 0.000 0.536 399 I N -1.020 119.705 120.570 0.259 0.000 2.194 399 I HA -0.409 3.782 4.170 0.035 0.000 0.246 399 I C 2.298 178.494 176.117 0.132 0.000 1.093 399 I CA 1.885 63.288 61.300 0.173 0.000 1.355 399 I CB -0.613 37.527 38.000 0.233 0.000 1.046 399 I HN 0.199 nan 8.210 nan 0.000 0.413 400 Y N 1.843 122.203 120.300 0.100 0.000 2.114 400 Y HA -0.342 4.231 4.550 0.038 0.000 0.282 400 Y C 2.756 178.618 175.900 -0.064 0.000 1.165 400 Y CA 2.425 60.568 58.100 0.072 0.000 1.148 400 Y CB -0.676 37.808 38.460 0.040 0.000 0.972 400 Y HN 0.048 nan 8.280 nan 0.000 0.504 401 T N 0.516 115.125 114.554 0.092 0.000 2.674 401 T HA -0.214 4.158 4.350 0.035 0.000 0.265 401 T C 2.098 176.719 174.700 -0.132 0.000 1.039 401 T CA 1.679 63.769 62.100 -0.018 0.000 1.150 401 T CB -0.839 68.117 68.868 0.146 0.000 0.864 401 T HN 0.519 nan 8.240 nan 0.000 0.427 402 A N 1.156 123.928 122.820 -0.080 0.000 1.940 402 A HA 0.043 4.384 4.320 0.035 0.000 0.219 402 A C 2.583 179.992 177.584 -0.291 0.000 1.176 402 A CA 2.005 53.972 52.037 -0.115 0.000 0.631 402 A CB -1.312 17.644 19.000 -0.074 0.000 0.814 402 A HN 0.534 nan 8.150 nan 0.000 0.446 403 G N -0.491 107.949 108.800 -0.600 0.000 2.422 403 G HA2 -0.182 3.800 3.960 0.035 0.000 0.218 403 G HA3 -0.182 3.800 3.960 0.035 0.000 0.218 403 G C 1.604 175.962 174.900 -0.904 0.000 1.140 403 G CA 0.911 45.309 45.100 -1.169 0.000 0.775 403 G HN 0.543 nan 8.290 nan 0.000 0.545 404 K N -0.132 119.869 120.400 -0.664 0.000 2.148 404 K HA -0.042 4.299 4.320 0.035 0.000 0.204 404 K C 2.110 178.594 176.600 -0.193 0.000 1.050 404 K CA 0.886 56.975 56.287 -0.330 0.000 0.942 404 K CB -0.318 32.002 32.500 -0.299 0.000 0.724 404 K HN 0.316 nan 8.250 nan 0.000 0.446 405 c N 0.525 119.019 118.600 -0.175 0.000 2.573 405 c HA 0.156 4.747 4.570 0.035 0.000 0.273 405 c C 1.542 175.587 174.090 -0.075 0.000 1.346 405 c CA 0.385 56.669 56.329 -0.075 0.000 1.702 405 c CB -1.162 41.351 42.510 0.004 0.000 1.751 405 c HN 0.772 nan 8.230 nan 0.000 0.583 406 G N 0.331 109.065 108.800 -0.110 0.000 2.175 406 G HA2 -0.202 3.780 3.960 0.035 0.000 0.244 406 G HA3 -0.202 3.780 3.960 0.035 0.000 0.244 406 G C 0.108 174.971 174.900 -0.062 0.000 0.982 406 G CA -0.125 44.936 45.100 -0.065 0.000 0.641 406 G HN 0.501 nan 8.290 nan 0.000 0.527 407 L N 0.461 121.626 121.223 -0.096 0.000 2.472 407 L HA 0.656 5.017 4.340 0.035 0.000 0.260 407 L C 1.020 177.858 176.870 -0.054 0.000 1.209 407 L CA -0.514 54.281 54.840 -0.075 0.000 0.817 407 L CB 1.076 43.082 42.059 -0.089 0.000 1.106 407 L HN 0.415 nan 8.230 nan 0.000 0.479 408 V N -1.388 118.511 119.914 -0.025 0.000 2.789 408 V HA 0.564 4.705 4.120 0.035 0.000 0.311 408 V C -2.636 173.454 176.094 -0.006 0.000 1.073 408 V CA -2.183 60.124 62.300 0.011 0.000 0.921 408 V CB 1.670 33.512 31.823 0.031 0.000 1.009 408 V HN 0.541 nan 8.190 nan 0.000 0.426 409 P HA 0.265 nan 4.420 nan 0.000 0.271 409 P C 0.220 177.495 177.300 -0.041 0.000 1.216 409 P CA 0.084 63.130 63.100 -0.091 0.000 0.771 409 P CB 2.039 33.593 31.700 -0.243 0.000 0.864 410 V N 3.220 123.124 119.914 -0.016 0.000 2.840 410 V HA 0.198 4.339 4.120 0.035 0.000 0.234 410 V C 0.978 177.105 176.094 0.055 0.000 1.159 410 V CA 0.819 63.141 62.300 0.037 0.000 1.194 410 V CB -0.320 31.548 31.823 0.074 0.000 0.971 410 V HN 0.364 nan 8.190 nan 0.000 0.494 411 L N -0.472 120.798 121.223 0.079 0.000 2.371 411 L HA 0.864 5.225 4.340 0.035 0.000 0.262 411 L C -0.632 176.301 176.870 0.104 0.000 1.006 411 L CA -0.532 54.372 54.840 0.106 0.000 0.818 411 L CB 2.084 44.239 42.059 0.160 0.000 1.354 411 L HN 0.220 nan 8.230 nan 0.000 0.415 412 A N 0.688 123.577 122.820 0.116 0.000 2.354 412 A HA 0.631 4.972 4.320 0.035 0.000 0.321 412 A C -0.774 176.897 177.584 0.145 0.000 1.125 412 A CA -0.565 51.564 52.037 0.153 0.000 0.799 412 A CB 1.087 20.216 19.000 0.214 0.000 1.293 412 A HN 0.718 nan 8.150 nan 0.000 0.452 413 E N 0.488 120.790 120.200 0.169 0.000 2.360 413 E HA 0.182 4.553 4.350 0.035 0.000 0.269 413 E C -0.661 175.957 176.600 0.029 0.000 1.022 413 E CA 0.167 56.607 56.400 0.067 0.000 0.887 413 E CB 0.604 30.366 29.700 0.103 0.000 0.990 413 E HN 0.603 nan 8.360 nan 0.000 0.426 414 N N 1.509 120.171 118.700 -0.064 0.000 2.249 414 N HA 0.332 5.093 4.740 0.035 0.000 0.296 414 N C -1.172 174.276 175.510 -0.104 0.000 1.051 414 N CA -0.705 52.316 53.050 -0.049 0.000 0.815 414 N CB 1.347 39.814 38.487 -0.033 0.000 1.487 414 N HN 0.345 nan 8.380 nan 0.000 0.475 415 R N 0.508 120.961 120.500 -0.079 0.000 2.960 415 R HA 0.487 4.849 4.340 0.035 0.000 0.249 415 R C -0.671 175.585 176.300 -0.073 0.000 1.192 415 R CA -1.038 55.001 56.100 -0.101 0.000 1.035 415 R CB 0.758 30.988 30.300 -0.116 0.000 1.234 415 R HN 0.268 nan 8.270 nan 0.000 0.493 416 K N 0.728 121.080 120.400 -0.080 0.000 2.336 416 K HA 0.253 4.594 4.320 0.035 0.000 0.262 416 K C -0.387 176.176 176.600 -0.061 0.000 0.992 416 K CA -0.140 56.107 56.287 -0.066 0.000 0.927 416 K CB 0.428 32.883 32.500 -0.075 0.000 0.956 416 K HN 0.846 nan 8.250 nan 0.000 0.495 417 S N -0.730 114.943 115.700 -0.045 0.000 2.587 417 S HA 0.217 4.708 4.470 0.035 0.000 0.269 417 S C 0.045 174.623 174.600 -0.037 0.000 1.154 417 S CA -0.846 57.330 58.200 -0.041 0.000 0.824 417 S CB 1.478 64.672 63.200 -0.010 0.000 1.118 417 S HN 0.480 nan 8.310 nan 0.000 0.462 418 S N 0.181 115.850 115.700 -0.050 0.000 2.468 418 S HA 0.243 4.735 4.470 0.035 0.000 0.226 418 S C 0.730 175.298 174.600 -0.054 0.000 1.051 418 S CA 0.036 58.205 58.200 -0.051 0.000 0.943 418 S CB -0.242 62.921 63.200 -0.061 0.000 0.810 418 S HN 0.692 nan 8.310 nan 0.000 0.509 419 K N 1.190 121.541 120.400 -0.082 0.000 2.202 419 K HA 0.121 4.462 4.320 0.035 0.000 0.264 419 K C -0.208 176.349 176.600 -0.071 0.000 1.010 419 K CA 0.274 56.465 56.287 -0.161 0.000 0.940 419 K CB 0.006 32.335 32.500 -0.286 0.000 0.983 419 K HN 0.457 nan 8.250 nan 0.000 0.475 420 H N -0.597 118.461 119.070 -0.020 0.000 3.395 420 H HA -0.217 4.360 4.556 0.036 0.000 0.222 420 H C 1.332 176.651 175.328 -0.015 0.000 1.099 420 H CA 0.857 56.895 56.048 -0.016 0.000 1.182 420 H CB -1.315 28.438 29.762 -0.016 0.000 1.188 420 H HN 0.759 nan 8.280 nan 0.000 0.317 421 S N -0.547 115.200 115.700 0.079 0.000 2.381 421 S HA -0.316 4.175 4.470 0.035 0.000 0.230 421 S C 2.177 176.799 174.600 0.036 0.000 1.052 421 S CA 1.728 59.953 58.200 0.041 0.000 1.068 421 S CB -0.487 62.720 63.200 0.011 0.000 0.918 421 S HN 0.497 nan 8.310 nan 0.000 0.448 422 S N 2.087 117.809 115.700 0.037 0.000 2.407 422 S HA -0.002 4.490 4.470 0.035 0.000 0.235 422 S C 0.787 175.401 174.600 0.023 0.000 1.036 422 S CA 0.802 59.018 58.200 0.026 0.000 1.013 422 S CB -0.704 62.512 63.200 0.027 0.000 0.820 422 S HN 0.394 nan 8.310 nan 0.000 0.476 423 L N 1.996 123.236 121.223 0.030 0.000 2.380 423 L HA 0.231 4.592 4.340 0.035 0.000 0.273 423 L C 0.289 177.160 176.870 0.002 0.000 1.138 423 L CA -0.446 54.398 54.840 0.008 0.000 0.832 423 L CB 0.401 42.450 42.059 -0.017 0.000 1.124 423 L HN 0.041 nan 8.230 nan 0.000 0.454 424 D N 0.765 121.164 120.400 -0.002 0.000 2.414 424 D HA -0.026 4.635 4.640 0.035 0.000 0.242 424 D C 0.914 177.211 176.300 -0.006 0.000 1.129 424 D CA -0.008 53.991 54.000 -0.001 0.000 0.885 424 D CB 1.179 41.981 40.800 0.003 0.000 1.198 424 D HN 0.623 nan 8.370 nan 0.000 0.437 425 c N 2.808 121.405 118.600 -0.005 0.000 2.398 425 c HA -0.176 4.416 4.570 0.035 0.000 0.276 425 c C 2.486 176.572 174.090 -0.005 0.000 1.222 425 c CA 1.003 57.326 56.329 -0.010 0.000 1.746 425 c CB -0.902 41.600 42.510 -0.013 0.000 2.039 425 c HN 0.619 nan 8.230 nan 0.000 0.470 426 V N 0.998 120.916 119.914 0.007 0.000 2.594 426 V HA -0.175 3.966 4.120 0.035 0.000 0.253 426 V C 2.190 178.293 176.094 0.015 0.000 1.069 426 V CA 2.123 64.435 62.300 0.019 0.000 1.082 426 V CB -0.645 31.198 31.823 0.032 0.000 0.680 426 V HN 0.620 nan 8.190 nan 0.000 0.469 427 L N -1.208 120.015 121.223 0.001 0.000 2.463 427 L HA 0.169 4.530 4.340 0.035 0.000 0.219 427 L C 1.516 178.361 176.870 -0.041 0.000 1.088 427 L CA 0.116 54.950 54.840 -0.009 0.000 0.849 427 L CB -0.136 41.918 42.059 -0.008 0.000 1.012 427 L HN 0.141 nan 8.230 nan 0.000 0.468 428 R N 2.055 122.521 120.500 -0.056 0.000 2.585 428 R HA 0.097 4.458 4.340 0.035 0.000 0.275 428 R C -2.252 173.975 176.300 -0.123 0.000 1.018 428 R CA -1.348 54.680 56.100 -0.121 0.000 1.072 428 R CB 0.444 30.697 30.300 -0.079 0.000 0.953 428 R HN -0.120 nan 8.270 nan 0.000 0.419 429 P HA 0.028 nan 4.420 nan 0.000 0.272 429 P C -0.878 176.391 177.300 -0.051 0.000 1.240 429 P CA -0.152 62.871 63.100 -0.127 0.000 0.791 429 P CB 0.590 32.174 31.700 -0.193 0.000 0.978 430 T N -2.718 111.842 114.554 0.011 0.000 2.771 430 T HA 0.258 4.629 4.350 0.035 0.000 0.291 430 T C 0.816 175.532 174.700 0.026 0.000 0.954 430 T CA -0.449 61.675 62.100 0.040 0.000 1.045 430 T CB 0.600 69.524 68.868 0.093 0.000 0.917 430 T HN 0.316 nan 8.240 nan 0.000 0.484 431 E N 2.297 122.517 120.200 0.033 0.000 2.158 431 E HA 0.306 4.678 4.350 0.035 0.000 0.191 431 E C 1.199 177.784 176.600 -0.026 0.000 0.982 431 E CA 0.625 57.036 56.400 0.017 0.000 0.823 431 E CB -0.140 29.573 29.700 0.021 0.000 0.766 431 E HN 1.124 nan 8.360 nan 0.000 0.468 432 G N -0.040 108.752 108.800 -0.013 0.000 2.592 432 G HA2 -0.157 3.824 3.960 0.035 0.000 0.684 432 G HA3 -0.157 3.824 3.960 0.035 0.000 0.684 432 G C -1.199 173.696 174.900 -0.008 0.000 1.291 432 G CA -0.439 44.618 45.100 -0.071 0.000 0.891 432 G HN 0.211 nan 8.290 nan 0.000 0.544 433 Y N -2.212 118.024 120.300 -0.106 0.000 2.588 433 Y HA 0.817 5.385 4.550 0.031 0.000 0.343 433 Y C -0.514 175.300 175.900 -0.143 0.000 1.065 433 Y CA -1.931 56.093 58.100 -0.126 0.000 1.038 433 Y CB 1.125 39.506 38.460 -0.132 0.000 1.297 433 Y HN 0.646 nan 8.280 nan 0.000 0.467 434 L N 3.119 124.405 121.223 0.106 0.000 2.275 434 L HA 0.810 5.172 4.340 0.035 0.000 0.288 434 L C 0.079 177.021 176.870 0.120 0.000 1.046 434 L CA -1.241 53.597 54.840 -0.004 0.000 0.805 434 L CB 1.526 43.575 42.059 -0.016 0.000 1.193 434 L HN 0.905 nan 8.230 nan 0.000 0.426 435 A N 4.119 126.977 122.820 0.063 0.000 2.320 435 A HA 0.690 5.031 4.320 0.035 0.000 0.287 435 A C -0.170 177.501 177.584 0.145 0.000 1.181 435 A CA -0.423 51.698 52.037 0.140 0.000 0.831 435 A CB 0.678 19.726 19.000 0.080 0.000 1.102 435 A HN 0.585 nan 8.150 nan 0.000 0.513 436 V N -0.985 119.035 119.914 0.177 0.000 3.102 436 V HA 0.955 5.097 4.120 0.035 0.000 0.312 436 V C -0.045 176.178 176.094 0.213 0.000 1.135 436 V CA -0.604 61.799 62.300 0.171 0.000 1.022 436 V CB 1.468 33.371 31.823 0.135 0.000 1.056 436 V HN 1.586 nan 8.190 nan 0.000 0.436 437 A N 1.805 124.750 122.820 0.208 0.000 2.303 437 A HA 0.877 5.218 4.320 0.035 0.000 0.320 437 A C -0.633 177.003 177.584 0.085 0.000 1.192 437 A CA -0.629 51.507 52.037 0.165 0.000 0.821 437 A CB 1.259 20.467 19.000 0.346 0.000 1.188 437 A HN 1.307 nan 8.150 nan 0.000 0.492 438 V N 2.844 122.764 119.914 0.011 0.000 2.628 438 V HA 0.745 4.886 4.120 0.035 0.000 0.306 438 V C 0.075 176.209 176.094 0.066 0.000 1.045 438 V CA -0.431 61.916 62.300 0.079 0.000 0.905 438 V CB 1.411 33.306 31.823 0.120 0.000 0.997 438 V HN 1.183 nan 8.190 nan 0.000 0.436 439 V N 0.888 120.890 119.914 0.146 0.000 3.159 439 V HA 0.742 4.884 4.120 0.035 0.000 0.308 439 V C -0.739 175.454 176.094 0.165 0.000 1.190 439 V CA -1.416 60.951 62.300 0.111 0.000 1.037 439 V CB 2.075 33.932 31.823 0.056 0.000 1.060 439 V HN 0.636 nan 8.190 nan 0.000 0.437 440 K N 1.815 122.247 120.400 0.053 0.000 2.368 440 K HA 0.278 4.619 4.320 0.035 0.000 0.282 440 K C 1.107 177.655 176.600 -0.087 0.000 1.035 440 K CA 0.383 56.616 56.287 -0.090 0.000 0.973 440 K CB 1.034 33.459 32.500 -0.126 0.000 0.957 440 K HN 0.873 nan 8.250 nan 0.000 0.474 441 K N 3.216 123.527 120.400 -0.147 0.000 2.009 441 K HA -0.203 4.138 4.320 0.035 0.000 0.210 441 K C 1.531 178.082 176.600 -0.082 0.000 1.049 441 K CA 1.714 57.946 56.287 -0.090 0.000 0.929 441 K CB -0.166 32.267 32.500 -0.112 0.000 0.714 441 K HN 0.638 nan 8.250 nan 0.000 0.440 442 A N 1.729 124.480 122.820 -0.115 0.000 2.009 442 A HA -0.210 4.131 4.320 0.035 0.000 0.222 442 A C 1.273 178.822 177.584 -0.059 0.000 1.175 442 A CA 1.705 53.690 52.037 -0.088 0.000 0.651 442 A CB -0.762 18.176 19.000 -0.103 0.000 0.815 442 A HN 0.474 nan 8.150 nan 0.000 0.459 443 N N 1.339 120.005 118.700 -0.057 0.000 2.671 443 N HA 0.167 4.929 4.740 0.035 0.000 0.274 443 N C -0.525 174.974 175.510 -0.018 0.000 1.188 443 N CA 0.124 53.154 53.050 -0.034 0.000 1.065 443 N CB -0.401 38.067 38.487 -0.031 0.000 1.415 443 N HN 0.541 nan 8.380 nan 0.000 0.511 444 E N -0.211 119.979 120.200 -0.016 0.000 2.392 444 E HA 0.331 4.702 4.350 0.035 0.000 0.259 444 E C 1.073 177.675 176.600 0.003 0.000 1.108 444 E CA 0.349 56.745 56.400 -0.006 0.000 0.916 444 E CB 0.462 30.156 29.700 -0.009 0.000 0.989 444 E HN 0.569 nan 8.360 nan 0.000 0.432 445 G N 1.541 110.348 108.800 0.012 0.000 2.196 445 G HA2 -0.303 3.679 3.960 0.035 0.000 0.268 445 G HA3 -0.303 3.679 3.960 0.035 0.000 0.268 445 G C -0.006 174.911 174.900 0.027 0.000 0.975 445 G CA 0.565 45.676 45.100 0.018 0.000 0.648 445 G HN 0.364 nan 8.290 nan 0.000 0.538 446 L N 2.687 123.928 121.223 0.031 0.000 2.283 446 L HA 0.699 5.060 4.340 0.035 0.000 0.287 446 L C 0.770 177.684 176.870 0.073 0.000 1.073 446 L CA 0.545 55.411 54.840 0.043 0.000 0.822 446 L CB 0.701 42.781 42.059 0.034 0.000 1.186 446 L HN 0.488 nan 8.230 nan 0.000 0.436 447 T N 0.648 115.256 114.554 0.090 0.000 2.910 447 T HA 0.172 4.543 4.350 0.035 0.000 0.287 447 T C 0.711 175.532 174.700 0.201 0.000 1.050 447 T CA -0.594 61.595 62.100 0.148 0.000 1.011 447 T CB 0.537 69.488 68.868 0.138 0.000 1.195 447 T HN 0.722 nan 8.240 nan 0.000 0.540 448 W N 1.009 122.365 121.300 0.093 0.000 2.359 448 W HA -0.143 4.531 4.660 0.023 0.000 0.275 448 W C 0.526 177.123 176.519 0.129 0.000 1.217 448 W CA 1.298 58.717 57.345 0.123 0.000 1.196 448 W CB -0.300 29.217 29.460 0.095 0.000 1.129 448 W HN 0.611 nan 8.180 nan 0.000 0.566 449 N N -0.094 118.704 118.700 0.163 0.000 2.353 449 N HA -0.070 4.691 4.740 0.035 0.000 0.185 449 N C 0.896 176.412 175.510 0.010 0.000 1.098 449 N CA 1.228 54.327 53.050 0.081 0.000 0.872 449 N CB 0.022 38.588 38.487 0.131 0.000 0.970 449 N HN 0.046 nan 8.380 nan 0.000 0.467 450 S N -0.502 115.203 115.700 0.008 0.000 2.581 450 S HA 0.328 4.819 4.470 0.035 0.000 0.245 450 S C 1.028 175.609 174.600 -0.031 0.000 1.115 450 S CA -0.473 57.718 58.200 -0.015 0.000 1.093 450 S CB -0.312 62.893 63.200 0.009 0.000 0.853 450 S HN 0.072 nan 8.310 nan 0.000 0.479 451 L N 0.370 121.559 121.223 -0.057 0.000 2.416 451 L HA 0.270 4.632 4.340 0.035 0.000 0.216 451 L C 1.387 178.130 176.870 -0.212 0.000 1.098 451 L CA 0.291 55.143 54.840 0.021 0.000 0.840 451 L CB -0.104 42.016 42.059 0.102 0.000 0.981 451 L HN 0.374 nan 8.230 nan 0.000 0.462 452 K N 1.380 121.454 120.400 -0.543 0.000 2.491 452 K HA -0.114 4.227 4.320 0.035 0.000 0.279 452 K C -0.134 176.176 176.600 -0.483 0.000 1.026 452 K CA 0.692 56.381 56.287 -0.998 0.000 1.070 452 K CB 0.348 32.397 32.500 -0.753 0.000 0.887 452 K HN 0.137 nan 8.250 nan 0.000 0.481 453 D N 0.992 121.134 120.400 -0.429 0.000 2.876 453 D HA -0.151 4.510 4.640 0.035 0.000 0.196 453 D C -0.360 175.957 176.300 0.028 0.000 1.014 453 D CA 1.198 55.117 54.000 -0.134 0.000 1.012 453 D CB -0.353 40.369 40.800 -0.131 0.000 1.080 453 D HN 0.483 nan 8.370 nan 0.000 0.438 454 K N 0.631 121.102 120.400 0.117 0.000 2.140 454 K HA 0.390 4.731 4.320 0.035 0.000 0.237 454 K C 0.716 177.462 176.600 0.243 0.000 1.045 454 K CA -0.076 56.309 56.287 0.163 0.000 0.896 454 K CB 0.485 33.084 32.500 0.165 0.000 1.122 454 K HN 0.055 nan 8.250 nan 0.000 0.503 455 K N 0.871 121.320 120.400 0.082 0.000 2.159 455 K HA 0.258 4.599 4.320 0.035 0.000 0.266 455 K C -0.255 176.227 176.600 -0.198 0.000 0.975 455 K CA -0.417 55.868 56.287 -0.003 0.000 0.865 455 K CB 1.456 33.943 32.500 -0.021 0.000 1.087 455 K HN 0.684 nan 8.250 nan 0.000 0.446 456 S N 0.431 115.939 115.700 -0.321 0.000 2.566 456 S HA 0.525 5.016 4.470 0.035 0.000 0.298 456 S C -0.568 173.929 174.600 -0.172 0.000 1.083 456 S CA -0.861 57.045 58.200 -0.490 0.000 0.978 456 S CB 1.188 63.751 63.200 -1.063 0.000 1.073 456 S HN 0.591 nan 8.310 nan 0.000 0.491 457 c N 3.217 121.672 118.600 -0.241 0.000 2.322 457 c HA 0.603 5.194 4.570 0.035 0.000 0.324 457 c C -0.230 173.830 174.090 -0.051 0.000 1.249 457 c CA -0.537 55.736 56.329 -0.093 0.000 1.453 457 c CB -0.754 41.642 42.510 -0.190 0.000 2.145 457 c HN 0.888 nan 8.230 nan 0.000 0.466 458 H N 1.493 120.649 119.070 0.143 0.000 2.492 458 H HA 0.232 4.812 4.556 0.041 0.000 0.345 458 H C 1.067 176.454 175.328 0.099 0.000 1.136 458 H CA -0.052 56.130 56.048 0.222 0.000 1.202 458 H CB 2.063 32.018 29.762 0.323 0.000 1.524 458 H HN 0.712 nan 8.280 nan 0.000 0.506 459 T N 0.709 115.353 114.554 0.149 0.000 2.652 459 T HA 0.037 4.408 4.350 0.035 0.000 0.267 459 T C 0.843 175.419 174.700 -0.206 0.000 1.039 459 T CA 0.865 62.900 62.100 -0.108 0.000 1.153 459 T CB 0.125 68.850 68.868 -0.237 0.000 0.863 459 T HN 0.742 nan 8.240 nan 0.000 0.428 460 A N -0.589 122.195 122.820 -0.058 0.000 2.571 460 A HA 0.535 4.876 4.320 0.035 0.000 0.296 460 A C -0.681 176.834 177.584 -0.115 0.000 1.005 460 A CA -0.783 51.226 52.037 -0.046 0.000 0.682 460 A CB 0.590 19.578 19.000 -0.019 0.000 1.292 460 A HN 0.351 nan 8.150 nan 0.000 0.420 461 V N 2.319 122.042 119.914 -0.318 0.000 2.788 461 V HA 0.255 4.397 4.120 0.035 0.000 0.307 461 V C 0.874 176.667 176.094 -0.502 0.000 1.069 461 V CA 1.944 63.741 62.300 -0.839 0.000 1.173 461 V CB 0.529 31.765 31.823 -0.978 0.000 0.925 461 V HN 1.109 nan 8.190 nan 0.000 0.492 462 D N 1.278 121.320 120.400 -0.598 0.000 3.006 462 D HA -0.144 4.517 4.640 0.035 0.000 0.205 462 D C 0.502 176.655 176.300 -0.245 0.000 1.075 462 D CA 1.096 54.976 54.000 -0.200 0.000 1.000 462 D CB -0.556 40.212 40.800 -0.053 0.000 1.097 462 D HN 0.689 nan 8.370 nan 0.000 0.426 463 R N -0.311 120.084 120.500 -0.174 0.000 2.596 463 R HA 0.512 4.873 4.340 0.035 0.000 0.267 463 R C 1.556 177.902 176.300 0.078 0.000 1.026 463 R CA -0.285 55.701 56.100 -0.191 0.000 1.087 463 R CB 0.725 30.879 30.300 -0.243 0.000 1.132 463 R HN -0.118 nan 8.270 nan 0.000 0.531 464 T N 0.905 115.535 114.554 0.126 0.000 2.612 464 T HA -0.166 4.205 4.350 0.035 0.000 0.259 464 T C 1.746 176.528 174.700 0.137 0.000 1.065 464 T CA 1.840 64.044 62.100 0.174 0.000 1.167 464 T CB -0.199 68.736 68.868 0.110 0.000 0.863 464 T HN 0.723 nan 8.240 nan 0.000 0.407 465 A N 0.981 123.936 122.820 0.224 0.000 1.929 465 A HA 0.259 4.600 4.320 0.035 0.000 0.216 465 A C 2.521 180.238 177.584 0.222 0.000 1.176 465 A CA 1.582 53.765 52.037 0.243 0.000 0.628 465 A CB -1.081 18.169 19.000 0.418 0.000 0.816 465 A HN 0.521 nan 8.150 nan 0.000 0.444 466 G N -2.765 106.164 108.800 0.215 0.000 2.572 466 G HA2 -0.021 3.960 3.960 0.035 0.000 0.216 466 G HA3 -0.021 3.960 3.960 0.035 0.000 0.216 466 G C 1.182 176.311 174.900 0.381 0.000 1.133 466 G CA 0.921 46.179 45.100 0.264 0.000 0.791 466 G HN 0.629 nan 8.290 nan 0.000 0.538 467 W N -0.420 120.899 121.300 0.032 0.000 5.014 467 W HA 0.054 4.737 4.660 0.039 0.000 0.183 467 W C 1.460 177.919 176.519 -0.099 0.000 1.511 467 W CA 0.155 57.490 57.345 -0.017 0.000 2.181 467 W CB -0.364 29.059 29.460 -0.062 0.000 0.906 467 W HN 0.079 nan 8.180 nan 0.000 0.985 468 N N 1.669 120.447 118.700 0.129 0.000 2.094 468 N HA -0.206 4.556 4.740 0.035 0.000 0.191 468 N C 1.532 177.007 175.510 -0.059 0.000 1.023 468 N CA 2.453 55.523 53.050 0.034 0.000 0.857 468 N CB -0.656 37.959 38.487 0.213 0.000 1.013 468 N HN 0.124 nan 8.380 nan 0.000 0.426 469 I N 0.989 121.532 120.570 -0.045 0.000 2.206 469 I HA -0.091 4.100 4.170 0.035 0.000 0.239 469 I C -0.720 175.305 176.117 -0.153 0.000 1.078 469 I CA 1.142 62.397 61.300 -0.074 0.000 1.367 469 I CB -2.314 35.648 38.000 -0.064 0.000 1.078 469 I HN 0.075 nan 8.210 nan 0.000 0.413 470 P HA -0.155 nan 4.420 nan 0.000 0.214 470 P C 1.927 179.004 177.300 -0.371 0.000 1.163 470 P CA 1.693 64.587 63.100 -0.344 0.000 0.883 470 P CB -0.126 30.966 31.700 -1.014 0.000 0.788 471 M N -0.945 118.305 119.600 -0.584 0.000 2.254 471 M HA 0.007 4.509 4.480 0.035 0.000 0.265 471 M C 2.421 178.466 176.300 -0.424 0.000 1.066 471 M CA 1.608 56.508 55.300 -0.666 0.000 1.123 471 M CB -2.017 29.831 32.600 -1.253 0.000 1.388 471 M HN -0.009 nan 8.290 nan 0.000 0.425 472 G N 1.252 109.856 108.800 -0.326 0.000 2.480 472 G HA2 -0.194 3.787 3.960 0.035 0.000 0.216 472 G HA3 -0.194 3.787 3.960 0.035 0.000 0.216 472 G C 1.611 176.444 174.900 -0.111 0.000 1.200 472 G CA 0.690 45.687 45.100 -0.173 0.000 0.782 472 G HN 0.410 nan 8.290 nan 0.000 0.554 473 L N -0.102 121.073 121.223 -0.079 0.000 2.083 473 L HA 0.005 4.367 4.340 0.035 0.000 0.209 473 L C 2.819 179.690 176.870 0.003 0.000 1.083 473 L CA 0.578 55.422 54.840 0.007 0.000 0.752 473 L CB -0.361 41.752 42.059 0.091 0.000 0.899 473 L HN 0.159 nan 8.230 nan 0.000 0.433 474 I N -1.064 119.431 120.570 -0.125 0.000 2.315 474 I HA -0.236 3.955 4.170 0.035 0.000 0.248 474 I C 2.368 178.360 176.117 -0.208 0.000 1.117 474 I CA 0.849 61.963 61.300 -0.311 0.000 1.404 474 I CB -0.128 37.428 38.000 -0.739 0.000 1.071 474 I HN -0.034 nan 8.210 nan 0.000 0.419 475 V N 0.911 120.740 119.914 -0.141 0.000 2.237 475 V HA -0.314 3.827 4.120 0.035 0.000 0.245 475 V C 2.199 178.283 176.094 -0.017 0.000 1.046 475 V CA 2.158 64.436 62.300 -0.036 0.000 1.007 475 V CB -0.856 30.979 31.823 0.020 0.000 0.638 475 V HN 0.425 nan 8.190 nan 0.000 0.445 476 N N 0.213 118.903 118.700 -0.016 0.000 2.021 476 N HA -0.244 4.518 4.740 0.035 0.000 0.198 476 N C 1.909 177.429 175.510 0.017 0.000 1.041 476 N CA 1.823 54.874 53.050 0.003 0.000 0.862 476 N CB -0.473 38.015 38.487 0.002 0.000 1.048 476 N HN 0.577 nan 8.380 nan 0.000 0.427 477 Q N -0.982 118.836 119.800 0.030 0.000 2.291 477 Q HA -0.022 4.339 4.340 0.035 0.000 0.206 477 Q C 1.469 177.495 176.000 0.044 0.000 0.976 477 Q CA 1.167 57.003 55.803 0.055 0.000 0.875 477 Q CB 0.002 28.804 28.738 0.107 0.000 0.927 477 Q HN 0.327 nan 8.270 nan 0.000 0.450 478 T N -1.757 112.811 114.554 0.023 0.000 3.044 478 T HA 0.089 4.460 4.350 0.035 0.000 0.255 478 T C 1.272 175.990 174.700 0.030 0.000 1.073 478 T CA 0.873 62.995 62.100 0.036 0.000 1.125 478 T CB 0.094 68.983 68.868 0.036 0.000 0.908 478 T HN 0.587 nan 8.240 nan 0.000 0.480 479 G N 1.266 110.079 108.800 0.021 0.000 2.284 479 G HA2 -0.272 3.710 3.960 0.035 0.000 0.261 479 G HA3 -0.272 3.710 3.960 0.035 0.000 0.261 479 G C 0.482 175.390 174.900 0.014 0.000 0.997 479 G CA 0.716 45.826 45.100 0.017 0.000 0.621 479 G HN 0.775 nan 8.290 nan 0.000 0.534 480 S N -1.548 114.162 115.700 0.017 0.000 2.654 480 S HA 0.535 5.027 4.470 0.035 0.000 0.283 480 S C 1.148 175.751 174.600 0.006 0.000 1.180 480 S CA 0.251 58.454 58.200 0.006 0.000 1.021 480 S CB 1.626 64.832 63.200 0.009 0.000 1.018 480 S HN 0.666 nan 8.310 nan 0.000 0.532 481 c N 2.669 121.248 118.600 -0.034 0.000 3.038 481 c HA 0.532 5.124 4.570 0.035 0.000 0.279 481 c C 1.542 175.464 174.090 -0.280 0.000 1.276 481 c CA -0.003 56.283 56.329 -0.071 0.000 1.697 481 c CB -1.246 41.220 42.510 -0.073 0.000 2.032 481 c HN 0.870 nan 8.230 nan 0.000 0.636 482 A N 0.965 123.675 122.820 -0.185 0.000 3.135 482 A HA 0.358 4.700 4.320 0.035 0.000 0.253 482 A C 1.023 178.525 177.584 -0.136 0.000 1.638 482 A CA -0.376 51.521 52.037 -0.233 0.000 1.295 482 A CB -1.114 17.822 19.000 -0.106 0.000 1.106 482 A HN 0.715 nan 8.150 nan 0.000 0.648 483 F N 0.287 120.247 119.950 0.018 0.000 2.333 483 F HA -0.147 4.402 4.527 0.036 0.000 0.300 483 F C 1.650 177.497 175.800 0.078 0.000 1.083 483 F CA 0.695 58.688 58.000 -0.012 0.000 1.395 483 F CB -0.330 38.597 39.000 -0.121 0.000 1.056 483 F HN 0.475 nan 8.300 nan 0.000 0.529 484 D N 0.920 121.404 120.400 0.140 0.000 2.392 484 D HA -0.177 4.484 4.640 0.035 0.000 0.228 484 D C 1.032 177.440 176.300 0.180 0.000 1.003 484 D CA 0.866 55.017 54.000 0.251 0.000 0.917 484 D CB -0.402 40.453 40.800 0.092 0.000 0.890 484 D HN 0.616 nan 8.370 nan 0.000 0.532 485 E N -1.656 118.629 120.200 0.141 0.000 2.601 485 E HA 0.111 4.483 4.350 0.035 0.000 0.219 485 E C 0.867 177.522 176.600 0.092 0.000 0.964 485 E CA -0.460 55.999 56.400 0.097 0.000 1.050 485 E CB 0.151 29.871 29.700 0.033 0.000 1.068 485 E HN 0.094 nan 8.360 nan 0.000 0.496 486 F N 0.939 120.859 119.950 -0.050 0.000 2.031 486 F HA -0.051 4.494 4.527 0.030 0.000 0.295 486 F C 0.460 176.117 175.800 -0.238 0.000 1.133 486 F CA 1.163 59.028 58.000 -0.225 0.000 1.188 486 F CB 0.158 38.915 39.000 -0.405 0.000 0.974 486 F HN -0.177 nan 8.300 nan 0.000 0.473 487 F N 1.180 121.310 119.950 0.301 0.000 2.467 487 F HA 0.155 4.699 4.527 0.028 0.000 0.362 487 F C 1.749 177.605 175.800 0.094 0.000 1.090 487 F CA -0.102 58.005 58.000 0.178 0.000 1.202 487 F CB 0.634 39.813 39.000 0.299 0.000 1.113 487 F HN 0.044 nan 8.300 nan 0.000 0.541 488 S N 2.294 118.122 115.700 0.214 0.000 2.365 488 S HA -0.151 4.340 4.470 0.035 0.000 0.225 488 S C 0.344 175.033 174.600 0.149 0.000 1.039 488 S CA 0.969 59.243 58.200 0.123 0.000 1.033 488 S CB -0.298 62.945 63.200 0.072 0.000 0.887 488 S HN 0.734 nan 8.310 nan 0.000 0.447 489 Q N -0.688 119.217 119.800 0.175 0.000 2.416 489 Q HA 0.761 5.122 4.340 0.035 0.000 0.281 489 Q C -1.535 174.557 176.000 0.153 0.000 1.067 489 Q CA -0.654 55.236 55.803 0.145 0.000 0.809 489 Q CB 2.497 31.289 28.738 0.091 0.000 1.418 489 Q HN 0.290 nan 8.270 nan 0.000 0.411 490 S N -0.100 115.688 115.700 0.147 0.000 2.656 490 S HA 0.538 5.029 4.470 0.035 0.000 0.273 490 S C -1.720 172.966 174.600 0.145 0.000 1.168 490 S CA -0.577 57.713 58.200 0.150 0.000 0.817 490 S CB 1.858 65.197 63.200 0.231 0.000 1.146 490 S HN 0.698 nan 8.310 nan 0.000 0.475 491 c N 2.553 121.259 118.600 0.177 0.000 2.455 491 c HA 0.820 5.411 4.570 0.035 0.000 0.321 491 c C -0.400 173.826 174.090 0.228 0.000 1.102 491 c CA -0.162 56.275 56.329 0.181 0.000 1.413 491 c CB -1.153 41.467 42.510 0.184 0.000 1.952 491 c HN 0.868 nan 8.230 nan 0.000 0.428 492 A N 7.661 130.570 122.820 0.149 0.000 2.483 492 A HA 0.683 5.024 4.320 0.035 0.000 0.308 492 A C -2.882 174.717 177.584 0.026 0.000 1.291 492 A CA -1.118 50.963 52.037 0.074 0.000 0.774 492 A CB 0.557 19.517 19.000 -0.067 0.000 1.134 492 A HN 0.627 nan 8.150 nan 0.000 0.471 493 P HA 0.278 nan 4.420 nan 0.000 0.263 493 P C 1.219 178.534 177.300 0.025 0.000 1.195 493 P CA 2.195 65.358 63.100 0.105 0.000 0.762 493 P CB 1.019 32.874 31.700 0.259 0.000 0.799 494 G N 2.028 110.835 108.800 0.011 0.000 2.278 494 G HA2 -0.106 3.875 3.960 0.035 0.000 0.210 494 G HA3 -0.106 3.875 3.960 0.035 0.000 0.210 494 G C 0.444 175.304 174.900 -0.066 0.000 1.000 494 G CA 0.049 45.131 45.100 -0.030 0.000 0.635 494 G HN 0.800 nan 8.290 nan 0.000 0.495 495 A N 0.267 123.039 122.820 -0.079 0.000 2.280 495 A HA 0.557 4.898 4.320 0.035 0.000 0.268 495 A C 0.340 177.926 177.584 0.003 0.000 1.111 495 A CA 0.654 52.663 52.037 -0.047 0.000 0.814 495 A CB 0.164 19.146 19.000 -0.029 0.000 1.093 495 A HN 0.622 nan 8.150 nan 0.000 0.498 496 D N 0.171 120.584 120.400 0.023 0.000 2.389 496 D HA 0.173 4.834 4.640 0.035 0.000 0.263 496 D C -1.640 174.681 176.300 0.035 0.000 1.255 496 D CA -1.450 52.567 54.000 0.029 0.000 0.914 496 D CB 0.713 41.535 40.800 0.037 0.000 1.116 496 D HN 0.054 nan 8.370 nan 0.000 0.502 497 P HA -0.192 nan 4.420 nan 0.000 0.216 497 P C 0.450 177.772 177.300 0.037 0.000 1.154 497 P CA 1.811 64.931 63.100 0.033 0.000 0.865 497 P CB 0.061 31.775 31.700 0.023 0.000 0.789 498 K N -0.426 119.994 120.400 0.033 0.000 2.525 498 K HA 0.089 4.430 4.320 0.035 0.000 0.192 498 K C 1.035 177.660 176.600 0.042 0.000 1.029 498 K CA 0.144 56.451 56.287 0.034 0.000 1.029 498 K CB -0.357 32.160 32.500 0.027 0.000 0.814 498 K HN 0.208 nan 8.250 nan 0.000 0.503 499 S N 1.069 116.800 115.700 0.052 0.000 2.669 499 S HA 0.151 4.642 4.470 0.035 0.000 0.270 499 S C 1.263 175.910 174.600 0.078 0.000 1.225 499 S CA -0.986 57.253 58.200 0.065 0.000 0.991 499 S CB 1.418 64.663 63.200 0.076 0.000 0.987 499 S HN 0.334 nan 8.310 nan 0.000 0.552 500 R N 0.612 121.167 120.500 0.091 0.000 2.236 500 R HA 0.111 4.472 4.340 0.035 0.000 0.208 500 R C 1.671 178.049 176.300 0.130 0.000 1.036 500 R CA 0.804 56.966 56.100 0.103 0.000 1.001 500 R CB -1.170 29.193 30.300 0.105 0.000 0.896 500 R HN 0.719 nan 8.270 nan 0.000 0.464 501 L N 0.464 121.774 121.223 0.146 0.000 2.261 501 L HA -0.151 4.211 4.340 0.035 0.000 0.216 501 L C 1.708 178.652 176.870 0.124 0.000 1.114 501 L CA 0.966 55.904 54.840 0.163 0.000 0.777 501 L CB -0.144 42.022 42.059 0.177 0.000 0.910 501 L HN 0.295 nan 8.230 nan 0.000 0.440 502 c N -1.440 117.220 118.600 0.101 0.000 2.926 502 c HA 0.266 4.857 4.570 0.035 0.000 0.272 502 c C 2.778 176.924 174.090 0.092 0.000 1.249 502 c CA -0.127 56.255 56.329 0.090 0.000 1.691 502 c CB -0.518 42.033 42.510 0.068 0.000 1.983 502 c HN 0.562 nan 8.230 nan 0.000 0.615 503 A N 0.768 123.643 122.820 0.092 0.000 1.997 503 A HA -0.188 4.154 4.320 0.035 0.000 0.221 503 A C 1.700 179.336 177.584 0.088 0.000 1.172 503 A CA 1.871 53.957 52.037 0.082 0.000 0.645 503 A CB -0.320 18.728 19.000 0.080 0.000 0.813 503 A HN 0.473 nan 8.150 nan 0.000 0.454 504 L N -1.012 120.273 121.223 0.104 0.000 2.554 504 L HA 0.154 4.515 4.340 0.035 0.000 0.225 504 L C 0.876 177.874 176.870 0.213 0.000 1.104 504 L CA -0.068 54.842 54.840 0.117 0.000 0.866 504 L CB -0.694 41.405 42.059 0.066 0.000 1.047 504 L HN 0.368 nan 8.230 nan 0.000 0.468 505 c N -0.652 118.064 118.600 0.192 0.000 2.656 505 c HA 0.462 5.053 4.570 0.035 0.000 0.391 505 c C 1.676 175.829 174.090 0.104 0.000 1.300 505 c CA 0.094 56.545 56.329 0.204 0.000 2.302 505 c CB 0.700 43.291 42.510 0.135 0.000 2.655 505 c HN 0.541 nan 8.230 nan 0.000 0.656 506 A N 0.778 123.586 122.820 -0.019 0.000 2.498 506 A HA 0.597 4.938 4.320 0.035 0.000 0.238 506 A C 0.960 178.490 177.584 -0.090 0.000 1.225 506 A CA 0.953 52.940 52.037 -0.083 0.000 0.978 506 A CB -0.664 18.215 19.000 -0.202 0.000 1.142 506 A HN 2.153 nan 8.150 nan 0.000 0.552 507 G N 0.947 109.698 108.800 -0.082 0.000 2.698 507 G HA2 -0.105 3.876 3.960 0.035 0.000 0.233 507 G HA3 -0.105 3.876 3.960 0.035 0.000 0.233 507 G C -0.194 174.653 174.900 -0.089 0.000 1.352 507 G CA 0.172 45.233 45.100 -0.065 0.000 0.879 507 G HN 0.903 nan 8.290 nan 0.000 0.567 508 D N -0.716 119.646 120.400 -0.063 0.000 2.399 508 D HA 0.304 4.965 4.640 0.035 0.000 0.288 508 D C 1.336 177.605 176.300 -0.052 0.000 1.197 508 D CA 0.407 54.372 54.000 -0.059 0.000 1.081 508 D CB -0.298 40.478 40.800 -0.041 0.000 1.139 508 D HN 0.330 nan 8.370 nan 0.000 0.554 509 D N -0.769 119.611 120.400 -0.034 0.000 2.158 509 D HA -0.182 4.479 4.640 0.035 0.000 0.197 509 D C 1.673 177.960 176.300 -0.022 0.000 0.995 509 D CA 1.439 55.425 54.000 -0.024 0.000 0.846 509 D CB -0.107 40.687 40.800 -0.011 0.000 0.941 509 D HN 0.559 nan 8.370 nan 0.000 0.456 510 Q N -0.866 118.921 119.800 -0.021 0.000 2.319 510 Q HA 0.327 4.689 4.340 0.035 0.000 0.209 510 Q C 1.139 177.128 176.000 -0.018 0.000 0.884 510 Q CA 0.498 56.292 55.803 -0.016 0.000 0.938 510 Q CB 1.187 29.918 28.738 -0.012 0.000 1.098 510 Q HN 0.238 nan 8.270 nan 0.000 0.517 511 G N 1.375 110.158 108.800 -0.027 0.000 2.132 511 G HA2 -0.233 3.749 3.960 0.035 0.000 0.234 511 G HA3 -0.233 3.749 3.960 0.035 0.000 0.234 511 G C -0.073 174.815 174.900 -0.019 0.000 0.989 511 G CA -0.230 44.855 45.100 -0.025 0.000 0.676 511 G HN 0.228 nan 8.290 nan 0.000 0.522 512 L N -0.062 121.148 121.223 -0.021 0.000 2.399 512 L HA 0.495 4.856 4.340 0.035 0.000 0.265 512 L C 0.948 177.804 176.870 -0.023 0.000 1.089 512 L CA -0.001 54.828 54.840 -0.018 0.000 0.802 512 L CB 0.874 42.922 42.059 -0.017 0.000 1.180 512 L HN 0.142 nan 8.230 nan 0.000 0.454 513 D N 0.553 120.942 120.400 -0.019 0.000 2.981 513 D HA -0.172 4.489 4.640 0.035 0.000 0.223 513 D C 0.287 176.577 176.300 -0.017 0.000 1.151 513 D CA 0.903 54.889 54.000 -0.022 0.000 0.827 513 D CB -0.578 40.202 40.800 -0.033 0.000 1.101 513 D HN 0.497 nan 8.370 nan 0.000 0.426 514 K N -0.259 120.136 120.400 -0.008 0.000 2.530 514 K HA 0.088 4.429 4.320 0.035 0.000 0.280 514 K C 1.097 177.708 176.600 0.018 0.000 1.004 514 K CA 0.817 57.106 56.287 0.003 0.000 1.071 514 K CB 0.217 32.724 32.500 0.012 0.000 0.876 514 K HN 0.422 nan 8.250 nan 0.000 0.487 515 c N 2.345 120.966 118.600 0.035 0.000 4.663 515 c HA -0.192 4.399 4.570 0.035 0.000 0.272 515 c C 0.652 174.772 174.090 0.050 0.000 1.566 515 c CA 0.448 56.811 56.329 0.057 0.000 1.735 515 c CB -2.607 39.934 42.510 0.051 0.000 1.857 515 c HN 0.725 nan 8.230 nan 0.000 0.674 516 V N -0.216 119.710 119.914 0.020 0.000 2.843 516 V HA 0.453 4.595 4.120 0.035 0.000 0.305 516 V C -1.128 174.975 176.094 0.015 0.000 1.065 516 V CA -0.227 62.073 62.300 0.000 0.000 1.116 516 V CB 0.655 32.455 31.823 -0.039 0.000 0.968 516 V HN 0.430 nan 8.190 nan 0.000 0.487 517 P HA 0.283 nan 4.420 nan 0.000 0.209 517 P C -1.086 176.072 177.300 -0.236 0.000 1.843 517 P CA -0.061 63.116 63.100 0.128 0.000 0.985 517 P CB -0.378 31.440 31.700 0.197 0.000 1.904 518 N N -0.909 117.417 118.700 -0.624 0.000 3.343 518 N HA 0.216 4.977 4.740 0.035 0.000 0.330 518 N C 0.191 175.086 175.510 -1.026 0.000 1.560 518 N CA -0.775 51.799 53.050 -0.794 0.000 0.752 518 N CB -0.091 38.200 38.487 -0.327 0.000 1.863 518 N HN -0.184 nan 8.380 nan 0.000 0.636 519 S N -1.769 113.645 115.700 -0.476 0.000 2.614 519 S HA 0.211 4.702 4.470 0.035 0.000 0.230 519 S C 0.596 175.151 174.600 -0.075 0.000 0.952 519 S CA -0.323 57.776 58.200 -0.169 0.000 0.949 519 S CB -0.483 62.729 63.200 0.019 0.000 0.786 519 S HN 0.477 nan 8.310 nan 0.000 0.478 520 K N 0.621 120.941 120.400 -0.132 0.000 2.228 520 K HA 0.044 4.386 4.320 0.035 0.000 0.202 520 K C 0.582 177.141 176.600 -0.069 0.000 1.051 520 K CA 0.623 56.860 56.287 -0.083 0.000 0.960 520 K CB 0.045 32.491 32.500 -0.090 0.000 0.743 520 K HN 0.498 nan 8.250 nan 0.000 0.458 521 E N 1.483 121.647 120.200 -0.060 0.000 2.259 521 E HA 0.005 4.376 4.350 0.035 0.000 0.281 521 E C 0.538 177.107 176.600 -0.051 0.000 1.027 521 E CA 0.082 56.463 56.400 -0.032 0.000 0.838 521 E CB 1.417 31.144 29.700 0.045 0.000 1.066 521 E HN -0.099 nan 8.360 nan 0.000 0.401 522 K N 3.234 123.504 120.400 -0.217 0.000 2.044 522 K HA -0.205 4.136 4.320 0.035 0.000 0.210 522 K C 0.492 176.914 176.600 -0.297 0.000 1.049 522 K CA 1.612 57.662 56.287 -0.395 0.000 0.927 522 K CB -0.140 31.869 32.500 -0.819 0.000 0.713 522 K HN 0.610 nan 8.250 nan 0.000 0.443 523 Y N -1.072 119.234 120.300 0.009 0.000 2.461 523 Y HA 0.082 4.655 4.550 0.039 0.000 0.277 523 Y C 0.039 175.984 175.900 0.075 0.000 1.182 523 Y CA -0.901 57.200 58.100 0.002 0.000 1.276 523 Y CB -0.862 37.591 38.460 -0.012 0.000 1.087 523 Y HN 0.080 nan 8.280 nan 0.000 0.519 524 Y N 1.010 121.372 120.300 0.102 0.000 2.346 524 Y HA 0.463 5.036 4.550 0.039 0.000 0.330 524 Y C 0.948 176.902 175.900 0.090 0.000 1.178 524 Y CA 0.463 58.616 58.100 0.089 0.000 1.331 524 Y CB 0.324 38.817 38.460 0.056 0.000 1.253 524 Y HN 0.346 nan 8.280 nan 0.000 0.529 525 G N 3.567 111.772 108.800 -0.991 0.000 2.796 525 G HA2 -0.334 3.647 3.960 0.035 0.000 0.571 525 G HA3 -0.334 3.647 3.960 0.035 0.000 0.571 525 G C -0.338 174.442 174.900 -0.199 0.000 1.370 525 G CA -0.020 44.659 45.100 -0.702 0.000 0.856 525 G HN 0.764 nan 8.290 nan 0.000 0.538 526 Y N 0.638 120.914 120.300 -0.040 0.000 2.114 526 Y HA -0.150 4.421 4.550 0.034 0.000 0.282 526 Y C 3.423 179.376 175.900 0.087 0.000 1.165 526 Y CA 2.806 60.913 58.100 0.012 0.000 1.148 526 Y CB -0.973 37.476 38.460 -0.018 0.000 0.972 526 Y HN 0.652 nan 8.280 nan 0.000 0.504 527 T N -1.165 113.569 114.554 0.300 0.000 2.770 527 T HA -0.104 4.268 4.350 0.035 0.000 0.263 527 T C 2.338 177.172 174.700 0.224 0.000 1.039 527 T CA 1.235 63.531 62.100 0.326 0.000 1.142 527 T CB -1.118 67.960 68.868 0.352 0.000 0.868 527 T HN 0.494 nan 8.240 nan 0.000 0.435 528 G N 1.733 110.635 108.800 0.171 0.000 2.514 528 G HA2 -0.141 3.840 3.960 0.035 0.000 0.217 528 G HA3 -0.141 3.840 3.960 0.035 0.000 0.217 528 G C 1.909 176.894 174.900 0.142 0.000 1.198 528 G CA 1.219 46.408 45.100 0.149 0.000 0.780 528 G HN 0.603 nan 8.290 nan 0.000 0.565 529 A N 0.299 123.191 122.820 0.122 0.000 1.884 529 A HA -0.121 4.220 4.320 0.035 0.000 0.219 529 A C 2.254 179.867 177.584 0.047 0.000 1.197 529 A CA 2.027 54.107 52.037 0.072 0.000 0.637 529 A CB -0.720 18.337 19.000 0.096 0.000 0.827 529 A HN 0.478 nan 8.150 nan 0.000 0.450 530 F N 0.360 120.296 119.950 -0.025 0.000 2.293 530 F HA -0.054 4.489 4.527 0.026 0.000 0.300 530 F C 2.258 178.012 175.800 -0.077 0.000 1.086 530 F CA 1.522 59.497 58.000 -0.041 0.000 1.375 530 F CB -0.189 38.829 39.000 0.031 0.000 1.045 530 F HN 0.283 nan 8.300 nan 0.000 0.516 531 R N -0.766 119.600 120.500 -0.223 0.000 2.119 531 R HA -0.138 4.224 4.340 0.035 0.000 0.222 531 R C 2.548 178.596 176.300 -0.419 0.000 1.088 531 R CA 1.414 57.175 56.100 -0.565 0.000 0.984 531 R CB -1.173 28.568 30.300 -0.932 0.000 0.884 531 R HN 0.451 nan 8.270 nan 0.000 0.447 532 c N 0.575 118.879 118.600 -0.493 0.000 2.401 532 c HA -0.109 4.482 4.570 0.035 0.000 0.276 532 c C 2.471 176.241 174.090 -0.533 0.000 1.233 532 c CA 1.203 56.978 56.329 -0.923 0.000 1.753 532 c CB -0.989 41.064 42.510 -0.760 0.000 2.029 532 c HN 0.702 nan 8.230 nan 0.000 0.478 533 L N 1.526 122.515 121.223 -0.389 0.000 2.102 533 L HA 0.274 4.636 4.340 0.035 0.000 0.202 533 L C 2.669 179.405 176.870 -0.224 0.000 1.076 533 L CA 2.171 56.843 54.840 -0.280 0.000 0.761 533 L CB -0.970 40.948 42.059 -0.234 0.000 0.921 533 L HN 0.268 nan 8.230 nan 0.000 0.444 534 A N -0.044 122.579 122.820 -0.329 0.000 1.940 534 A HA -0.282 4.059 4.320 0.035 0.000 0.221 534 A C 2.006 179.568 177.584 -0.038 0.000 1.190 534 A CA 2.284 54.239 52.037 -0.137 0.000 0.647 534 A CB -0.817 18.100 19.000 -0.138 0.000 0.821 534 A HN 0.704 nan 8.150 nan 0.000 0.457 535 E N -0.505 119.641 120.200 -0.089 0.000 2.445 535 E HA 0.058 4.429 4.350 0.035 0.000 0.189 535 E C -0.608 175.949 176.600 -0.072 0.000 1.069 535 E CA 0.199 56.574 56.400 -0.041 0.000 0.871 535 E CB -0.021 29.668 29.700 -0.018 0.000 0.991 535 E HN 0.474 nan 8.360 nan 0.000 0.481 536 D N 0.184 120.521 120.400 -0.105 0.000 2.772 536 D HA -0.159 4.502 4.640 0.035 0.000 0.233 536 D C 0.850 177.085 176.300 -0.108 0.000 1.143 536 D CA 0.308 54.250 54.000 -0.096 0.000 0.700 536 D CB -1.247 39.517 40.800 -0.061 0.000 1.076 536 D HN 0.150 nan 8.370 nan 0.000 0.430 537 V N -0.619 119.189 119.914 -0.177 0.000 2.379 537 V HA 0.069 4.210 4.120 0.035 0.000 0.243 537 V C 1.798 177.792 176.094 -0.167 0.000 1.035 537 V CA 1.903 64.094 62.300 -0.181 0.000 1.035 537 V CB 0.225 31.845 31.823 -0.338 0.000 0.673 537 V HN 0.372 nan 8.190 nan 0.000 0.457 538 G N -1.341 107.329 108.800 -0.217 0.000 2.471 538 G HA2 0.340 4.321 3.960 0.035 0.000 0.332 538 G HA3 0.340 4.321 3.960 0.035 0.000 0.332 538 G C -0.171 174.640 174.900 -0.148 0.000 1.176 538 G CA -0.194 44.799 45.100 -0.179 0.000 0.949 538 G HN 0.138 nan 8.290 nan 0.000 0.488 539 D N -1.318 119.005 120.400 -0.128 0.000 2.305 539 D HA 0.057 4.718 4.640 0.035 0.000 0.206 539 D C 0.458 176.684 176.300 -0.123 0.000 0.974 539 D CA 0.784 54.728 54.000 -0.093 0.000 0.871 539 D CB 1.155 41.928 40.800 -0.045 0.000 0.947 539 D HN 0.141 nan 8.370 nan 0.000 0.516 540 V N -0.337 119.443 119.914 -0.223 0.000 2.969 540 V HA 0.666 4.807 4.120 0.035 0.000 0.304 540 V C -1.943 173.844 176.094 -0.511 0.000 1.192 540 V CA -0.756 61.342 62.300 -0.337 0.000 0.962 540 V CB 2.054 33.653 31.823 -0.374 0.000 1.045 540 V HN -0.008 nan 8.190 nan 0.000 0.428 541 A N 5.580 128.102 122.820 -0.496 0.000 2.343 541 A HA 0.889 5.230 4.320 0.035 0.000 0.308 541 A C -1.398 175.897 177.584 -0.481 0.000 1.092 541 A CA -0.369 51.422 52.037 -0.411 0.000 0.751 541 A CB 1.089 20.021 19.000 -0.114 0.000 1.203 541 A HN 0.804 nan 8.150 nan 0.000 0.452 542 F N 2.839 122.741 119.950 -0.081 0.000 2.313 542 F HA 0.507 5.053 4.527 0.032 0.000 0.369 542 F C 0.532 176.376 175.800 0.073 0.000 1.109 542 F CA -0.346 57.648 58.000 -0.010 0.000 1.132 542 F CB 1.460 40.409 39.000 -0.085 0.000 1.291 542 F HN 0.537 nan 8.300 nan 0.000 0.496 543 V N 0.124 120.193 119.914 0.258 0.000 3.182 543 V HA 0.637 4.778 4.120 0.035 0.000 0.308 543 V C -0.681 175.533 176.094 0.201 0.000 1.240 543 V CA -1.555 60.912 62.300 0.278 0.000 1.063 543 V CB 1.918 33.866 31.823 0.209 0.000 1.076 543 V HN 0.553 nan 8.190 nan 0.000 0.446 544 K N 0.449 120.909 120.400 0.100 0.000 2.102 544 K HA 0.328 4.669 4.320 0.035 0.000 0.244 544 K C 0.803 177.367 176.600 -0.059 0.000 1.021 544 K CA 0.334 56.620 56.287 -0.002 0.000 0.913 544 K CB 0.551 32.888 32.500 -0.273 0.000 1.062 544 K HN 0.758 nan 8.250 nan 0.000 0.485 545 N N 0.883 119.580 118.700 -0.004 0.000 2.104 545 N HA -0.218 4.543 4.740 0.035 0.000 0.190 545 N C 0.632 176.149 175.510 0.011 0.000 1.024 545 N CA 2.320 55.392 53.050 0.036 0.000 0.853 545 N CB -0.258 38.264 38.487 0.059 0.000 1.008 545 N HN 0.697 nan 8.380 nan 0.000 0.424 546 D N -1.423 118.903 120.400 -0.123 0.000 2.182 546 D HA -0.109 4.552 4.640 0.035 0.000 0.201 546 D C 1.594 177.804 176.300 -0.151 0.000 0.986 546 D CA 1.461 55.368 54.000 -0.154 0.000 0.847 546 D CB -0.412 40.228 40.800 -0.267 0.000 0.942 546 D HN 0.312 nan 8.370 nan 0.000 0.467 547 T N -0.132 114.265 114.554 -0.262 0.000 2.821 547 T HA -0.095 4.277 4.350 0.035 0.000 0.267 547 T C 2.148 176.524 174.700 -0.540 0.000 1.046 547 T CA 0.575 62.472 62.100 -0.338 0.000 1.139 547 T CB -0.229 68.451 68.868 -0.312 0.000 0.871 547 T HN 0.021 nan 8.240 nan 0.000 0.454 548 V N -0.237 119.356 119.914 -0.535 0.000 2.307 548 V HA -0.143 3.998 4.120 0.035 0.000 0.245 548 V C 2.084 177.913 176.094 -0.440 0.000 1.045 548 V CA 1.327 63.165 62.300 -0.770 0.000 1.024 548 V CB -0.734 30.802 31.823 -0.478 0.000 0.651 548 V HN 0.574 nan 8.190 nan 0.000 0.449 549 W N 0.387 121.510 121.300 -0.296 0.000 2.402 549 W HA -0.061 4.614 4.660 0.025 0.000 0.286 549 W C 2.457 178.875 176.519 -0.167 0.000 1.221 549 W CA 1.138 58.375 57.345 -0.180 0.000 1.257 549 W CB -0.240 29.138 29.460 -0.137 0.000 1.120 549 W HN 0.232 nan 8.180 nan 0.000 0.551 550 E N -0.430 119.783 120.200 0.021 0.000 2.427 550 E HA -0.074 4.297 4.350 0.035 0.000 0.196 550 E C 1.108 177.675 176.600 -0.054 0.000 1.028 550 E CA 0.560 56.947 56.400 -0.022 0.000 0.864 550 E CB -0.133 29.533 29.700 -0.057 0.000 0.813 550 E HN 0.326 nan 8.360 nan 0.000 0.514 551 N N 0.470 119.107 118.700 -0.105 0.000 2.177 551 N HA 0.020 4.781 4.740 0.035 0.000 0.218 551 N C -0.144 175.360 175.510 -0.009 0.000 1.182 551 N CA 0.272 53.287 53.050 -0.057 0.000 0.882 551 N CB 1.278 39.814 38.487 0.082 0.000 1.052 551 N HN 0.059 nan 8.380 nan 0.000 0.519 552 T N -2.158 112.378 114.554 -0.030 0.000 2.910 552 T HA 0.359 4.731 4.350 0.035 0.000 0.287 552 T C 0.187 174.882 174.700 -0.009 0.000 1.050 552 T CA -0.544 61.566 62.100 0.017 0.000 1.011 552 T CB 1.484 70.354 68.868 0.004 0.000 1.195 552 T HN -0.063 nan 8.240 nan 0.000 0.540 553 N N 0.217 118.919 118.700 0.004 0.000 2.727 553 N HA -0.120 4.641 4.740 0.035 0.000 0.249 553 N C 0.933 176.440 175.510 -0.006 0.000 1.048 553 N CA 1.540 54.588 53.050 -0.004 0.000 0.714 553 N CB -1.612 36.869 38.487 -0.010 0.000 0.959 553 N HN 1.638 nan 8.380 nan 0.000 0.544 554 G N -1.165 107.624 108.800 -0.019 0.000 2.225 554 G HA2 -0.372 3.610 3.960 0.035 0.000 0.267 554 G HA3 -0.372 3.610 3.960 0.035 0.000 0.267 554 G C 0.816 175.697 174.900 -0.031 0.000 1.024 554 G CA 0.599 45.681 45.100 -0.031 0.000 0.784 554 G HN 0.486 nan 8.290 nan 0.000 0.507 555 E N -0.206 119.976 120.200 -0.031 0.000 2.170 555 E HA 0.000 4.372 4.350 0.035 0.000 0.191 555 E C 2.487 179.059 176.600 -0.048 0.000 0.981 555 E CA 1.188 57.573 56.400 -0.024 0.000 0.830 555 E CB 0.025 29.723 29.700 -0.004 0.000 0.775 555 E HN 0.585 nan 8.360 nan 0.000 0.470 556 S N -0.380 115.267 115.700 -0.087 0.000 2.468 556 S HA -0.076 4.415 4.470 0.035 0.000 0.226 556 S C 1.429 175.949 174.600 -0.134 0.000 1.051 556 S CA 1.912 60.040 58.200 -0.120 0.000 0.943 556 S CB -0.007 63.072 63.200 -0.202 0.000 0.810 556 S HN 0.296 nan 8.310 nan 0.000 0.509 557 T N -0.990 113.475 114.554 -0.148 0.000 7.679 557 T HA -0.234 4.138 4.350 0.035 0.000 0.300 557 T C 0.216 174.821 174.700 -0.158 0.000 2.098 557 T CA 1.361 63.387 62.100 -0.123 0.000 3.313 557 T CB -2.707 66.120 68.868 -0.069 0.000 1.898 557 T HN 1.409 nan 8.240 nan 0.000 1.144 558 A N 1.799 124.459 122.820 -0.266 0.000 2.477 558 A HA 0.534 4.876 4.320 0.035 0.000 0.246 558 A C 1.221 178.591 177.584 -0.357 0.000 1.078 558 A CA 0.510 52.369 52.037 -0.298 0.000 0.770 558 A CB -0.003 18.756 19.000 -0.402 0.000 1.011 558 A HN 0.803 nan 8.150 nan 0.000 0.494 559 D N 1.415 121.743 120.400 -0.119 0.000 2.292 559 D HA -0.271 4.390 4.640 0.035 0.000 0.205 559 D C 1.230 177.540 176.300 0.017 0.000 0.994 559 D CA 1.982 55.969 54.000 -0.020 0.000 0.897 559 D CB -0.230 40.618 40.800 0.080 0.000 0.907 559 D HN 0.853 nan 8.370 nan 0.000 0.467 560 W N -0.393 120.943 121.300 0.060 0.000 2.872 560 W HA 0.542 5.220 4.660 0.031 0.000 0.266 560 W C 1.554 178.117 176.519 0.074 0.000 1.276 560 W CA 0.211 57.594 57.345 0.063 0.000 1.471 560 W CB -0.385 29.118 29.460 0.072 0.000 1.071 560 W HN 0.106 nan 8.180 nan 0.000 0.619 561 A N 1.445 123.795 122.820 -0.783 0.000 2.044 561 A HA 0.019 4.360 4.320 0.035 0.000 0.213 561 A C 2.103 179.532 177.584 -0.259 0.000 1.169 561 A CA 0.576 52.224 52.037 -0.647 0.000 0.724 561 A CB -0.383 17.948 19.000 -1.116 0.000 0.840 561 A HN 0.068 nan 8.150 nan 0.000 0.463 562 K N 0.322 120.584 120.400 -0.229 0.000 2.013 562 K HA -0.226 4.115 4.320 0.035 0.000 0.225 562 K C 0.900 177.470 176.600 -0.049 0.000 1.056 562 K CA 1.868 58.088 56.287 -0.112 0.000 0.971 562 K CB -0.303 32.152 32.500 -0.075 0.000 0.731 562 K HN 0.328 nan 8.250 nan 0.000 0.450 563 N N 0.861 119.551 118.700 -0.017 0.000 2.515 563 N HA 0.044 4.805 4.740 0.035 0.000 0.191 563 N C -0.138 175.394 175.510 0.036 0.000 1.182 563 N CA 0.341 53.396 53.050 0.009 0.000 0.879 563 N CB -0.098 38.399 38.487 0.016 0.000 0.984 563 N HN 0.131 nan 8.380 nan 0.000 0.453 564 L N 0.586 121.847 121.223 0.063 0.000 2.349 564 L HA 0.247 4.608 4.340 0.035 0.000 0.275 564 L C 0.810 177.766 176.870 0.143 0.000 1.115 564 L CA -0.147 54.786 54.840 0.155 0.000 0.820 564 L CB 0.762 42.986 42.059 0.277 0.000 1.135 564 L HN -0.244 nan 8.230 nan 0.000 0.445 565 K N 3.392 123.887 120.400 0.157 0.000 2.358 565 K HA 0.314 4.656 4.320 0.035 0.000 0.260 565 K C 0.704 177.403 176.600 0.165 0.000 0.956 565 K CA -0.502 55.840 56.287 0.091 0.000 0.834 565 K CB 1.671 34.177 32.500 0.010 0.000 1.102 565 K HN 0.541 nan 8.250 nan 0.000 0.431 566 R N 1.233 121.789 120.500 0.093 0.000 2.112 566 R HA -0.173 4.189 4.340 0.035 0.000 0.242 566 R C 1.134 177.478 176.300 0.073 0.000 1.137 566 R CA 1.423 57.557 56.100 0.057 0.000 0.944 566 R CB 0.087 30.236 30.300 -0.251 0.000 0.857 566 R HN 0.581 nan 8.270 nan 0.000 0.435 567 E N 0.764 120.953 120.200 -0.019 0.000 2.455 567 E HA -0.150 4.222 4.350 0.035 0.000 0.202 567 E C 0.533 177.096 176.600 -0.062 0.000 1.045 567 E CA 0.868 57.248 56.400 -0.033 0.000 0.872 567 E CB -0.125 29.550 29.700 -0.042 0.000 0.792 567 E HN 0.272 nan 8.360 nan 0.000 0.542 568 D N -0.804 119.516 120.400 -0.133 0.000 2.328 568 D HA 0.027 4.689 4.640 0.035 0.000 0.226 568 D C -0.241 175.708 176.300 -0.585 0.000 1.066 568 D CA 0.240 54.017 54.000 -0.371 0.000 0.861 568 D CB -0.060 40.424 40.800 -0.526 0.000 0.912 568 D HN 0.032 nan 8.370 nan 0.000 0.521 569 F N 0.102 120.041 119.950 -0.017 0.000 2.579 569 F HA 0.517 5.055 4.527 0.018 0.000 0.324 569 F C 0.789 176.585 175.800 -0.006 0.000 1.058 569 F CA -0.885 57.117 58.000 0.004 0.000 0.944 569 F CB 1.608 40.639 39.000 0.050 0.000 1.245 569 F HN -0.500 nan 8.300 nan 0.000 0.477 570 R N 1.211 121.844 120.500 0.221 0.000 2.774 570 R HA 0.622 4.983 4.340 0.035 0.000 0.272 570 R C -1.648 174.731 176.300 0.131 0.000 1.000 570 R CA -0.995 55.181 56.100 0.127 0.000 0.906 570 R CB 2.339 32.687 30.300 0.080 0.000 1.227 570 R HN 0.607 nan 8.270 nan 0.000 0.468 571 L N 2.442 123.726 121.223 0.101 0.000 2.317 571 L HA 0.530 4.891 4.340 0.035 0.000 0.281 571 L C -0.017 176.916 176.870 0.104 0.000 1.024 571 L CA -0.762 54.139 54.840 0.101 0.000 0.810 571 L CB 1.254 43.364 42.059 0.086 0.000 1.240 571 L HN 0.240 nan 8.230 nan 0.000 0.427 572 L N 2.570 123.877 121.223 0.139 0.000 2.265 572 L HA 0.358 4.719 4.340 0.035 0.000 0.288 572 L C -0.297 176.642 176.870 0.115 0.000 1.058 572 L CA -0.416 54.535 54.840 0.186 0.000 0.809 572 L CB 1.136 43.396 42.059 0.336 0.000 1.179 572 L HN 0.721 nan 8.230 nan 0.000 0.429 573 c N 3.006 121.639 118.600 0.054 0.000 2.347 573 c HA 0.268 4.859 4.570 0.035 0.000 0.366 573 c C 1.981 175.967 174.090 -0.174 0.000 1.241 573 c CA -0.699 55.590 56.329 -0.066 0.000 2.360 573 c CB 1.146 43.623 42.510 -0.055 0.000 2.290 573 c HN 0.803 nan 8.230 nan 0.000 0.587 574 L N 0.949 121.996 121.223 -0.293 0.000 2.270 574 L HA -0.035 4.326 4.340 0.035 0.000 0.210 574 L C 1.677 178.432 176.870 -0.192 0.000 1.104 574 L CA 1.156 55.741 54.840 -0.426 0.000 0.804 574 L CB -0.468 41.340 42.059 -0.417 0.000 0.937 574 L HN 0.800 nan 8.230 nan 0.000 0.450 575 D N -0.102 120.236 120.400 -0.103 0.000 2.338 575 D HA 0.034 4.695 4.640 0.035 0.000 0.239 575 D C 1.075 177.389 176.300 0.025 0.000 1.095 575 D CA 0.504 54.484 54.000 -0.033 0.000 0.888 575 D CB -0.433 40.347 40.800 -0.033 0.000 0.899 575 D HN 0.142 nan 8.370 nan 0.000 0.525 576 G N -0.710 108.126 108.800 0.061 0.000 2.392 576 G HA2 -0.150 3.831 3.960 0.035 0.000 0.290 576 G HA3 -0.150 3.831 3.960 0.035 0.000 0.290 576 G C -0.095 174.861 174.900 0.092 0.000 1.032 576 G CA 0.393 45.578 45.100 0.142 0.000 1.269 576 G HN 0.547 nan 8.290 nan 0.000 0.511 577 T N -0.008 114.592 114.554 0.077 0.000 2.889 577 T HA 0.673 5.044 4.350 0.035 0.000 0.315 577 T C -0.265 174.470 174.700 0.057 0.000 1.291 577 T CA -0.803 61.328 62.100 0.051 0.000 1.028 577 T CB 1.210 70.091 68.868 0.022 0.000 1.235 577 T HN 0.569 nan 8.240 nan 0.000 0.491 578 R N 2.053 122.582 120.500 0.049 0.000 2.437 578 R HA 0.643 5.004 4.340 0.035 0.000 0.310 578 R C -0.744 175.579 176.300 0.039 0.000 0.955 578 R CA -0.788 55.344 56.100 0.053 0.000 0.851 578 R CB 1.713 32.045 30.300 0.053 0.000 1.161 578 R HN 0.354 nan 8.270 nan 0.000 0.446 579 K N 2.828 123.253 120.400 0.042 0.000 2.340 579 K HA 0.485 4.826 4.320 0.035 0.000 0.244 579 K C -2.557 174.070 176.600 0.045 0.000 0.973 579 K CA -2.228 54.080 56.287 0.035 0.000 0.828 579 K CB 1.938 34.453 32.500 0.027 0.000 1.226 579 K HN 0.224 nan 8.250 nan 0.000 0.437 580 P HA -0.094 nan 4.420 nan 0.000 0.271 580 P C 0.597 177.928 177.300 0.051 0.000 1.244 580 P CA -0.366 62.755 63.100 0.035 0.000 0.793 580 P CB 0.419 32.134 31.700 0.026 0.000 0.984 581 V N -2.148 117.778 119.914 0.020 0.000 3.573 581 V HA -0.042 4.099 4.120 0.035 0.000 0.270 581 V C 1.137 177.348 176.094 0.196 0.000 1.221 581 V CA 1.724 64.045 62.300 0.035 0.000 1.163 581 V CB -1.805 29.926 31.823 -0.153 0.000 0.847 581 V HN 0.599 nan 8.190 nan 0.000 0.468 582 T N -2.839 111.830 114.554 0.192 0.000 3.065 582 T HA 0.185 4.557 4.350 0.035 0.000 0.252 582 T C 1.091 175.916 174.700 0.209 0.000 1.099 582 T CA 0.586 62.894 62.100 0.346 0.000 1.063 582 T CB -0.011 69.018 68.868 0.269 0.000 0.948 582 T HN 0.441 nan 8.240 nan 0.000 0.506 583 E N 0.997 121.279 120.200 0.138 0.000 2.304 583 E HA 0.586 4.957 4.350 0.035 0.000 0.212 583 E C 1.581 178.228 176.600 0.078 0.000 1.185 583 E CA -0.123 56.327 56.400 0.083 0.000 1.326 583 E CB -0.493 29.236 29.700 0.049 0.000 1.283 583 E HN 0.528 nan 8.360 nan 0.000 0.440 584 A N 0.074 122.968 122.820 0.124 0.000 1.933 584 A HA -0.230 4.112 4.320 0.035 0.000 0.218 584 A C 2.045 179.709 177.584 0.133 0.000 1.175 584 A CA 1.272 53.388 52.037 0.132 0.000 0.628 584 A CB -0.198 18.898 19.000 0.160 0.000 0.814 584 A HN 0.297 nan 8.150 nan 0.000 0.444 585 Q N 0.518 120.383 119.800 0.107 0.000 2.291 585 Q HA -0.087 4.274 4.340 0.035 0.000 0.206 585 Q C 1.630 177.613 176.000 -0.028 0.000 0.976 585 Q CA 1.713 57.593 55.803 0.129 0.000 0.875 585 Q CB -0.224 28.556 28.738 0.070 0.000 0.927 585 Q HN 0.728 nan 8.270 nan 0.000 0.450 586 S N -3.069 112.576 115.700 -0.093 0.000 2.650 586 S HA 0.232 4.724 4.470 0.035 0.000 0.240 586 S C 0.290 174.755 174.600 -0.226 0.000 1.007 586 S CA -0.268 57.826 58.200 -0.176 0.000 0.984 586 S CB 0.211 63.359 63.200 -0.085 0.000 0.910 586 S HN 0.274 nan 8.310 nan 0.000 0.509 587 c N 3.960 122.420 118.600 -0.233 0.000 3.327 587 c HA 0.423 5.014 4.570 0.035 0.000 0.192 587 c C -0.169 173.857 174.090 -0.107 0.000 1.603 587 c CA -0.501 55.728 56.329 -0.166 0.000 1.222 587 c CB -1.269 41.211 42.510 -0.051 0.000 1.981 587 c HN 0.767 nan 8.230 nan 0.000 0.563 588 H N -0.316 118.732 119.070 -0.037 0.000 2.710 588 H HA 0.502 5.089 4.556 0.051 0.000 0.361 588 H C 0.178 175.456 175.328 -0.083 0.000 1.175 588 H CA -0.930 55.097 56.048 -0.035 0.000 1.206 588 H CB 1.083 30.828 29.762 -0.028 0.000 1.750 588 H HN 0.245 nan 8.280 nan 0.000 0.553 589 L N -0.110 121.197 121.223 0.140 0.000 2.354 589 L HA 0.362 4.723 4.340 0.035 0.000 0.212 589 L C 0.710 177.589 176.870 0.014 0.000 1.091 589 L CA 0.766 55.608 54.840 0.004 0.000 0.828 589 L CB 0.208 42.257 42.059 -0.017 0.000 0.973 589 L HN 0.829 nan 8.230 nan 0.000 0.461 590 A N -0.540 122.272 122.820 -0.013 0.000 2.522 590 A HA 0.429 4.770 4.320 0.035 0.000 0.294 590 A C -1.434 175.965 177.584 -0.310 0.000 1.001 590 A CA -0.403 51.547 52.037 -0.146 0.000 0.642 590 A CB 0.836 19.741 19.000 -0.157 0.000 1.326 590 A HN -0.167 nan 8.150 nan 0.000 0.435 591 V N 0.260 119.950 119.914 -0.373 0.000 2.427 591 V HA 0.874 5.015 4.120 0.035 0.000 0.286 591 V C 0.329 176.144 176.094 -0.465 0.000 1.034 591 V CA 0.293 62.347 62.300 -0.411 0.000 0.893 591 V CB 0.846 32.452 31.823 -0.361 0.000 0.982 591 V HN 2.324 nan 8.190 nan 0.000 0.452 592 A N 6.763 129.182 122.820 -0.668 0.000 2.306 592 A HA 0.953 5.294 4.320 0.035 0.000 0.330 592 A C -2.724 174.434 177.584 -0.710 0.000 1.146 592 A CA -2.054 49.477 52.037 -0.844 0.000 0.827 592 A CB 1.002 19.290 19.000 -1.187 0.000 1.178 592 A HN 0.813 nan 8.150 nan 0.000 0.490 593 P HA 0.167 nan 4.420 nan 0.000 0.275 593 P C -0.613 176.735 177.300 0.079 0.000 1.227 593 P CA -0.400 62.588 63.100 -0.187 0.000 0.781 593 P CB 0.429 32.057 31.700 -0.120 0.000 0.906 594 N N 1.119 119.962 118.700 0.237 0.000 2.395 594 N HA -0.011 4.750 4.740 0.035 0.000 0.246 594 N C 0.263 176.142 175.510 0.616 0.000 1.246 594 N CA 0.357 53.685 53.050 0.464 0.000 0.879 594 N CB -0.290 38.410 38.487 0.355 0.000 1.098 594 N HN 0.465 nan 8.380 nan 0.000 0.444 595 H N 0.054 119.376 119.070 0.420 0.000 2.929 595 H HA 0.305 4.882 4.556 0.035 0.000 0.358 595 H C -0.107 175.389 175.328 0.279 0.000 1.111 595 H CA -0.108 56.144 56.048 0.340 0.000 1.409 595 H CB 0.580 30.520 29.762 0.297 0.000 1.373 595 H HN 0.571 nan 8.280 nan 0.000 0.610 596 A N 2.245 125.248 122.820 0.304 0.000 2.609 596 A HA 0.418 4.759 4.320 0.035 0.000 0.291 596 A C -0.965 176.708 177.584 0.149 0.000 1.096 596 A CA -0.711 51.434 52.037 0.179 0.000 0.684 596 A CB 1.129 20.097 19.000 -0.053 0.000 1.282 596 A HN 0.425 nan 8.150 nan 0.000 0.412 597 V N 1.395 121.410 119.914 0.168 0.000 2.530 597 V HA 0.463 4.604 4.120 0.035 0.000 0.282 597 V C 0.409 176.514 176.094 0.018 0.000 1.048 597 V CA 0.070 62.450 62.300 0.135 0.000 0.997 597 V CB 0.830 32.821 31.823 0.281 0.000 0.987 597 V HN 1.111 nan 8.190 nan 0.000 0.477 598 V N 2.533 122.416 119.914 -0.051 0.000 3.019 598 V HA 1.071 5.213 4.120 0.035 0.000 0.317 598 V C -0.183 175.854 176.094 -0.095 0.000 1.094 598 V CA -0.229 62.034 62.300 -0.063 0.000 1.000 598 V CB 1.935 33.721 31.823 -0.062 0.000 1.060 598 V HN 1.028 nan 8.190 nan 0.000 0.443 599 S N 1.441 117.100 115.700 -0.068 0.000 2.672 599 S HA 0.609 5.100 4.470 0.035 0.000 0.271 599 S C -0.780 173.790 174.600 -0.050 0.000 1.171 599 S CA -1.103 57.055 58.200 -0.071 0.000 0.817 599 S CB 1.646 64.825 63.200 -0.035 0.000 1.150 599 S HN 1.051 nan 8.310 nan 0.000 0.478 600 R N 0.713 121.187 120.500 -0.044 0.000 2.490 600 R HA 0.386 4.747 4.340 0.035 0.000 0.280 600 R C 1.661 177.957 176.300 -0.007 0.000 1.077 600 R CA 0.513 56.594 56.100 -0.030 0.000 1.065 600 R CB 0.659 30.939 30.300 -0.033 0.000 1.003 600 R HN 0.862 nan 8.270 nan 0.000 0.470 601 S N 2.204 117.903 115.700 -0.001 0.000 2.383 601 S HA -0.212 4.279 4.470 0.035 0.000 0.229 601 S C 1.123 175.735 174.600 0.020 0.000 1.030 601 S CA 1.601 59.809 58.200 0.015 0.000 1.002 601 S CB -0.278 62.933 63.200 0.019 0.000 0.829 601 S HN 0.864 nan 8.310 nan 0.000 0.467 602 D N 0.623 121.030 120.400 0.013 0.000 2.392 602 D HA -0.093 4.568 4.640 0.035 0.000 0.228 602 D C 1.310 177.626 176.300 0.027 0.000 1.003 602 D CA 0.350 54.360 54.000 0.016 0.000 0.917 602 D CB -0.057 40.747 40.800 0.007 0.000 0.890 602 D HN 0.316 nan 8.370 nan 0.000 0.532 603 R N -0.497 120.024 120.500 0.035 0.000 2.521 603 R HA 0.282 4.644 4.340 0.035 0.000 0.289 603 R C 1.930 178.280 176.300 0.084 0.000 0.936 603 R CA 0.532 56.670 56.100 0.062 0.000 1.089 603 R CB 0.024 30.349 30.300 0.042 0.000 1.348 603 R HN 0.149 nan 8.270 nan 0.000 0.536 604 A N 1.567 124.424 122.820 0.062 0.000 1.948 604 A HA -0.163 4.179 4.320 0.035 0.000 0.220 604 A C 2.248 179.888 177.584 0.093 0.000 1.177 604 A CA 2.135 54.212 52.037 0.067 0.000 0.636 604 A CB -0.369 18.662 19.000 0.052 0.000 0.815 604 A HN 0.281 nan 8.150 nan 0.000 0.449 605 A N -1.555 121.327 122.820 0.103 0.000 1.873 605 A HA -0.147 4.194 4.320 0.035 0.000 0.215 605 A C 2.089 179.775 177.584 0.169 0.000 1.186 605 A CA 2.007 54.116 52.037 0.120 0.000 0.616 605 A CB -0.750 18.315 19.000 0.108 0.000 0.823 605 A HN 0.673 nan 8.150 nan 0.000 0.442 606 H N -0.943 118.166 119.070 0.065 0.000 2.502 606 H HA 0.098 4.675 4.556 0.036 0.000 0.283 606 H C 1.790 177.177 175.328 0.098 0.000 1.015 606 H CA 1.312 57.405 56.048 0.075 0.000 1.298 606 H CB 0.052 29.853 29.762 0.064 0.000 1.411 606 H HN 0.151 nan 8.280 nan 0.000 0.556 607 V N 0.051 120.027 119.914 0.102 0.000 2.346 607 V HA -0.159 3.982 4.120 0.035 0.000 0.244 607 V C 2.344 178.512 176.094 0.122 0.000 1.037 607 V CA 1.922 64.280 62.300 0.096 0.000 1.029 607 V CB -0.308 31.584 31.823 0.116 0.000 0.663 607 V HN 0.473 nan 8.190 nan 0.000 0.454 608 E N -0.172 120.100 120.200 0.120 0.000 2.049 608 E HA -0.319 4.052 4.350 0.035 0.000 0.198 608 E C 2.286 178.955 176.600 0.115 0.000 1.007 608 E CA 1.984 58.461 56.400 0.127 0.000 0.809 608 E CB -0.114 29.651 29.700 0.108 0.000 0.749 608 E HN 0.628 nan 8.360 nan 0.000 0.450 609 Q N -0.054 119.796 119.800 0.084 0.000 1.956 609 Q HA -0.189 4.172 4.340 0.035 0.000 0.208 609 Q C 2.304 178.347 176.000 0.071 0.000 0.998 609 Q CA 2.199 58.043 55.803 0.069 0.000 0.855 609 Q CB -0.081 28.692 28.738 0.059 0.000 0.928 609 Q HN 0.250 nan 8.270 nan 0.000 0.418 610 V N 0.933 120.842 119.914 -0.007 0.000 2.568 610 V HA -0.256 3.885 4.120 0.035 0.000 0.253 610 V C 2.172 178.369 176.094 0.173 0.000 1.072 610 V CA 1.181 63.511 62.300 0.051 0.000 1.084 610 V CB -0.446 31.340 31.823 -0.061 0.000 0.676 610 V HN 0.319 nan 8.190 nan 0.000 0.469 611 L N -0.971 120.367 121.223 0.193 0.000 2.068 611 L HA 0.028 4.389 4.340 0.035 0.000 0.204 611 L C 2.140 179.136 176.870 0.210 0.000 1.076 611 L CA 1.613 56.609 54.840 0.262 0.000 0.753 611 L CB -0.456 41.794 42.059 0.319 0.000 0.910 611 L HN 0.185 nan 8.230 nan 0.000 0.439 612 L N -1.248 120.082 121.223 0.178 0.000 2.127 612 L HA -0.262 4.099 4.340 0.035 0.000 0.211 612 L C 2.547 179.507 176.870 0.151 0.000 1.089 612 L CA 1.376 56.303 54.840 0.145 0.000 0.757 612 L CB -0.684 41.451 42.059 0.126 0.000 0.899 612 L HN 0.424 nan 8.230 nan 0.000 0.434 613 H N -0.576 118.543 119.070 0.082 0.000 2.428 613 H HA -0.091 4.487 4.556 0.036 0.000 0.296 613 H C 2.232 177.610 175.328 0.083 0.000 1.062 613 H CA 1.152 57.237 56.048 0.061 0.000 1.350 613 H CB 0.209 30.002 29.762 0.053 0.000 1.403 613 H HN 0.181 nan 8.280 nan 0.000 0.533 614 Q N 0.272 120.070 119.800 -0.003 0.000 2.172 614 Q HA -0.156 4.205 4.340 0.035 0.000 0.200 614 Q C 2.268 178.301 176.000 0.054 0.000 0.964 614 Q CA 1.579 57.439 55.803 0.096 0.000 0.855 614 Q CB -0.137 28.845 28.738 0.407 0.000 0.918 614 Q HN 0.849 nan 8.270 nan 0.000 0.444 615 Q N -0.354 119.454 119.800 0.013 0.000 2.187 615 Q HA 0.018 4.380 4.340 0.035 0.000 0.199 615 Q C 1.856 177.801 176.000 -0.091 0.000 0.957 615 Q CA 1.121 56.892 55.803 -0.053 0.000 0.857 615 Q CB -0.168 28.591 28.738 0.036 0.000 0.929 615 Q HN 0.194 nan 8.270 nan 0.000 0.453 616 A N 1.304 124.073 122.820 -0.085 0.000 1.978 616 A HA -0.104 4.237 4.320 0.035 0.000 0.220 616 A C 2.032 179.485 177.584 -0.218 0.000 1.170 616 A CA 1.253 53.230 52.037 -0.100 0.000 0.636 616 A CB -0.442 18.539 19.000 -0.031 0.000 0.810 616 A HN 0.465 nan 8.150 nan 0.000 0.448 617 L N -3.220 117.767 121.223 -0.394 0.000 2.253 617 L HA 0.133 4.494 4.340 0.035 0.000 0.205 617 L C 1.313 177.674 176.870 -0.848 0.000 1.078 617 L CA 0.757 55.155 54.840 -0.736 0.000 0.805 617 L CB -0.008 41.323 42.059 -1.212 0.000 0.963 617 L HN 0.424 nan 8.230 nan 0.000 0.459 618 F N -0.821 119.023 119.950 -0.176 0.000 2.746 618 F HA 0.342 4.890 4.527 0.035 0.000 0.320 618 F C 1.447 176.971 175.800 -0.459 0.000 1.097 618 F CA -0.585 57.266 58.000 -0.247 0.000 1.195 618 F CB -0.350 38.541 39.000 -0.183 0.000 1.056 618 F HN -0.143 nan 8.300 nan 0.000 0.562 619 G N 0.270 108.900 108.800 -0.283 0.000 2.525 619 G HA2 0.060 4.042 3.960 0.035 0.000 0.276 619 G HA3 0.060 4.042 3.960 0.035 0.000 0.276 619 G C 1.053 175.881 174.900 -0.120 0.000 1.388 619 G CA -0.282 44.626 45.100 -0.320 0.000 1.050 619 G HN 0.147 nan 8.290 nan 0.000 0.520 620 K N -0.867 119.574 120.400 0.069 0.000 2.113 620 K HA -0.088 4.254 4.320 0.035 0.000 0.208 620 K C 1.412 178.007 176.600 -0.009 0.000 1.047 620 K CA 1.739 58.058 56.287 0.055 0.000 0.928 620 K CB -0.086 32.464 32.500 0.084 0.000 0.716 620 K HN 0.490 nan 8.250 nan 0.000 0.446 621 N N -0.146 118.542 118.700 -0.020 0.000 2.365 621 N HA 0.105 4.866 4.740 0.035 0.000 0.257 621 N C -0.563 174.912 175.510 -0.058 0.000 1.287 621 N CA -0.278 52.751 53.050 -0.034 0.000 0.882 621 N CB 1.195 39.670 38.487 -0.021 0.000 1.250 621 N HN 0.144 nan 8.380 nan 0.000 0.507 622 G N 0.591 109.336 108.800 -0.092 0.000 2.569 622 G HA2 0.020 4.001 3.960 0.035 0.000 0.249 622 G HA3 0.020 4.001 3.960 0.035 0.000 0.249 622 G C 0.966 175.785 174.900 -0.135 0.000 1.216 622 G CA -0.149 44.869 45.100 -0.138 0.000 0.845 622 G HN 0.011 nan 8.290 nan 0.000 0.568 623 K N 0.252 120.560 120.400 -0.153 0.000 2.189 623 K HA -0.131 4.210 4.320 0.035 0.000 0.207 623 K C 1.310 177.840 176.600 -0.116 0.000 1.046 623 K CA 1.906 58.118 56.287 -0.124 0.000 0.928 623 K CB 0.119 32.537 32.500 -0.137 0.000 0.720 623 K HN 0.466 nan 8.250 nan 0.000 0.458 624 N N -1.513 117.084 118.700 -0.171 0.000 2.241 624 N HA 0.028 4.790 4.740 0.035 0.000 0.238 624 N C 0.689 176.204 175.510 0.009 0.000 1.244 624 N CA 0.037 53.042 53.050 -0.075 0.000 0.880 624 N CB -0.147 38.300 38.487 -0.067 0.000 1.179 624 N HN 0.141 nan 8.380 nan 0.000 0.513 625 c N 2.056 120.631 118.600 -0.041 0.000 2.581 625 c HA 0.025 4.616 4.570 0.035 0.000 0.287 625 c C -0.340 173.736 174.090 -0.024 0.000 1.241 625 c CA 1.419 57.726 56.329 -0.037 0.000 1.747 625 c CB -0.964 41.499 42.510 -0.077 0.000 2.090 625 c HN 0.174 nan 8.230 nan 0.000 0.460 626 P HA -0.133 nan 4.420 nan 0.000 0.216 626 P C 1.145 178.446 177.300 0.001 0.000 1.167 626 P CA 2.357 65.446 63.100 -0.019 0.000 0.914 626 P CB -0.358 31.332 31.700 -0.017 0.000 0.793 627 D N -0.659 119.750 120.400 0.014 0.000 2.092 627 D HA -0.158 4.504 4.640 0.035 0.000 0.193 627 D C 1.691 178.030 176.300 0.065 0.000 0.994 627 D CA 1.427 55.446 54.000 0.032 0.000 0.828 627 D CB -0.245 40.570 40.800 0.026 0.000 0.963 627 D HN 0.353 nan 8.370 nan 0.000 0.450 628 K N -1.422 119.045 120.400 0.111 0.000 2.344 628 K HA 0.168 4.509 4.320 0.035 0.000 0.200 628 K C 0.003 176.775 176.600 0.287 0.000 1.132 628 K CA -0.117 56.277 56.287 0.179 0.000 0.935 628 K CB 1.615 34.238 32.500 0.205 0.000 1.089 628 K HN 0.029 nan 8.250 nan 0.000 0.496 629 F N 0.713 120.730 119.950 0.112 0.000 2.651 629 F HA 0.221 4.770 4.527 0.036 0.000 0.327 629 F C -1.856 173.964 175.800 0.035 0.000 1.133 629 F CA -1.094 56.927 58.000 0.036 0.000 1.076 629 F CB 1.044 40.001 39.000 -0.071 0.000 1.315 629 F HN -0.128 nan 8.300 nan 0.000 0.499 630 c N 7.475 125.630 118.600 -0.742 0.000 2.239 630 c HA 0.325 4.917 4.570 0.035 0.000 0.323 630 c C 1.821 175.274 174.090 -1.060 0.000 1.205 630 c CA -0.687 55.254 56.329 -0.648 0.000 1.584 630 c CB 0.255 42.546 42.510 -0.365 0.000 2.201 630 c HN 1.039 nan 8.230 nan 0.000 0.475 631 L N 1.650 122.251 121.223 -1.038 0.000 2.129 631 L HA -0.134 4.228 4.340 0.035 0.000 0.212 631 L C 1.124 177.512 176.870 -0.803 0.000 1.087 631 L CA 2.027 56.192 54.840 -1.124 0.000 0.757 631 L CB -0.114 41.088 42.059 -1.428 0.000 0.896 631 L HN 0.680 nan 8.230 nan 0.000 0.434 632 F N -0.658 119.066 119.950 -0.378 0.000 2.639 632 F HA 0.273 4.822 4.527 0.037 0.000 0.300 632 F C 0.534 176.233 175.800 -0.169 0.000 1.109 632 F CA -0.410 57.448 58.000 -0.237 0.000 1.335 632 F CB -0.253 38.611 39.000 -0.227 0.000 1.014 632 F HN -0.171 nan 8.300 nan 0.000 0.537 633 K N 0.052 120.381 120.400 -0.118 0.000 2.324 633 K HA 0.561 4.902 4.320 0.035 0.000 0.253 633 K C 0.511 177.055 176.600 -0.093 0.000 0.932 633 K CA -0.170 56.063 56.287 -0.090 0.000 0.799 633 K CB 1.498 33.916 32.500 -0.136 0.000 1.154 633 K HN -0.044 nan 8.250 nan 0.000 0.425 634 S N 1.485 117.176 115.700 -0.015 0.000 2.927 634 S HA 0.064 4.556 4.470 0.035 0.000 0.246 634 S C -1.251 173.374 174.600 0.041 0.000 0.907 634 S CA -0.066 58.145 58.200 0.018 0.000 1.326 634 S CB -0.806 62.433 63.200 0.064 0.000 1.216 634 S HN 0.739 nan 8.310 nan 0.000 0.652 635 E N 0.203 120.418 120.200 0.026 0.000 2.937 635 E HA -0.214 4.158 4.350 0.035 0.000 0.152 635 E C 0.284 176.924 176.600 0.066 0.000 1.769 635 E CA 0.674 57.096 56.400 0.036 0.000 0.688 635 E CB -2.666 27.054 29.700 0.033 0.000 1.091 635 E HN 0.739 nan 8.360 nan 0.000 0.362 636 T N 0.897 115.489 114.554 0.064 0.000 8.413 636 T HA -0.360 4.012 4.350 0.035 0.000 0.334 636 T C 0.830 175.619 174.700 0.148 0.000 1.928 636 T CA 2.326 64.482 62.100 0.093 0.000 2.815 636 T CB -0.675 68.245 68.868 0.087 0.000 2.611 636 T HN 0.659 nan 8.240 nan 0.000 1.239 637 K N 0.296 120.781 120.400 0.141 0.000 2.367 637 K HA 0.243 4.584 4.320 0.035 0.000 0.194 637 K C 0.802 177.514 176.600 0.187 0.000 1.027 637 K CA 0.444 56.833 56.287 0.170 0.000 1.075 637 K CB 0.081 32.669 32.500 0.145 0.000 0.845 637 K HN 0.656 nan 8.250 nan 0.000 0.529 638 N N 1.660 120.464 118.700 0.173 0.000 2.725 638 N HA -0.175 4.586 4.740 0.035 0.000 0.251 638 N C -1.186 174.448 175.510 0.208 0.000 1.031 638 N CA -0.077 53.094 53.050 0.201 0.000 0.720 638 N CB -1.265 37.371 38.487 0.248 0.000 0.930 638 N HN 0.170 nan 8.380 nan 0.000 0.543 639 L N 0.950 122.278 121.223 0.174 0.000 2.281 639 L HA 0.302 4.663 4.340 0.035 0.000 0.285 639 L C 1.610 178.568 176.870 0.146 0.000 1.074 639 L CA -0.445 54.486 54.840 0.152 0.000 0.817 639 L CB 0.685 42.818 42.059 0.124 0.000 1.168 639 L HN 0.296 nan 8.230 nan 0.000 0.434 640 L N 1.409 122.694 121.223 0.103 0.000 3.271 640 L HA -0.323 4.038 4.340 0.035 0.000 0.385 640 L C -0.368 176.292 176.870 -0.350 0.000 0.696 640 L CA 1.494 56.297 54.840 -0.062 0.000 3.118 640 L CB -1.064 40.943 42.059 -0.087 0.000 0.639 640 L HN 0.437 nan 8.230 nan 0.000 0.752 641 F N -0.499 119.581 119.950 0.216 0.000 2.613 641 F HA 0.459 5.007 4.527 0.034 0.000 0.310 641 F C 0.612 176.501 175.800 0.148 0.000 1.085 641 F CA -0.942 57.184 58.000 0.210 0.000 0.945 641 F CB 0.810 39.955 39.000 0.241 0.000 1.298 641 F HN -0.158 nan 8.300 nan 0.000 0.455 642 N N 1.124 120.003 118.700 0.298 0.000 2.441 642 N HA -0.025 4.736 4.740 0.035 0.000 0.251 642 N C 0.373 175.937 175.510 0.090 0.000 1.242 642 N CA 0.422 53.551 53.050 0.131 0.000 0.898 642 N CB 0.758 39.232 38.487 -0.022 0.000 1.100 642 N HN 0.631 nan 8.380 nan 0.000 0.443 643 D N 0.207 120.642 120.400 0.058 0.000 2.269 643 D HA -0.106 4.556 4.640 0.035 0.000 0.208 643 D C 0.972 177.258 176.300 -0.023 0.000 0.963 643 D CA 0.860 54.885 54.000 0.042 0.000 0.864 643 D CB -0.053 40.772 40.800 0.041 0.000 0.936 643 D HN 0.596 nan 8.370 nan 0.000 0.505 644 N N -0.317 118.335 118.700 -0.080 0.000 2.362 644 N HA -0.050 4.711 4.740 0.035 0.000 0.204 644 N C -0.546 174.863 175.510 -0.168 0.000 1.166 644 N CA 0.073 53.053 53.050 -0.118 0.000 0.831 644 N CB -0.545 37.856 38.487 -0.143 0.000 1.008 644 N HN -0.232 nan 8.380 nan 0.000 0.472 645 T N 0.612 115.020 114.554 -0.244 0.000 2.779 645 T HA 0.012 4.384 4.350 0.035 0.000 0.296 645 T C 0.964 175.393 174.700 -0.451 0.000 0.938 645 T CA -0.297 61.541 62.100 -0.437 0.000 1.119 645 T CB 1.676 70.055 68.868 -0.815 0.000 0.891 645 T HN 0.307 nan 8.240 nan 0.000 0.526 646 E N 1.499 121.524 120.200 -0.291 0.000 2.016 646 E HA -0.047 4.324 4.350 0.035 0.000 0.190 646 E C 0.869 177.347 176.600 -0.204 0.000 0.985 646 E CA 0.804 57.099 56.400 -0.176 0.000 0.802 646 E CB 0.265 29.903 29.700 -0.104 0.000 0.762 646 E HN 0.869 nan 8.360 nan 0.000 0.448 647 c N -1.916 116.531 118.600 -0.254 0.000 3.332 647 c HA 0.603 5.194 4.570 0.035 0.000 0.329 647 c C -0.857 173.113 174.090 -0.201 0.000 1.434 647 c CA -1.411 54.811 56.329 -0.179 0.000 1.314 647 c CB 0.166 42.665 42.510 -0.018 0.000 1.664 647 c HN 0.201 nan 8.230 nan 0.000 0.457 648 L N 2.367 123.551 121.223 -0.066 0.000 2.276 648 L HA 0.622 4.984 4.340 0.035 0.000 0.286 648 L C 0.702 177.602 176.870 0.049 0.000 1.061 648 L CA -0.004 54.843 54.840 0.013 0.000 0.807 648 L CB 1.152 43.273 42.059 0.104 0.000 1.177 648 L HN 1.001 nan 8.230 nan 0.000 0.429 649 A N 4.538 127.392 122.820 0.056 0.000 2.324 649 A HA 0.504 4.846 4.320 0.035 0.000 0.330 649 A C -0.219 177.410 177.584 0.076 0.000 1.165 649 A CA -0.750 51.321 52.037 0.057 0.000 0.813 649 A CB 0.746 19.772 19.000 0.043 0.000 1.197 649 A HN 0.692 nan 8.150 nan 0.000 0.484 650 K N 1.080 121.519 120.400 0.065 0.000 2.336 650 K HA 0.153 4.494 4.320 0.035 0.000 0.262 650 K C 0.438 177.082 176.600 0.073 0.000 0.992 650 K CA -0.086 56.242 56.287 0.068 0.000 0.927 650 K CB 0.417 32.950 32.500 0.055 0.000 0.956 650 K HN 0.649 nan 8.250 nan 0.000 0.495 651 L N 0.651 121.923 121.223 0.080 0.000 2.200 651 L HA 0.104 4.465 4.340 0.035 0.000 0.200 651 L C 0.735 177.656 176.870 0.084 0.000 1.072 651 L CA 0.558 55.460 54.840 0.104 0.000 0.787 651 L CB -0.302 41.830 42.059 0.121 0.000 0.957 651 L HN 1.031 nan 8.230 nan 0.000 0.459 652 G N 0.313 109.153 108.800 0.067 0.000 3.038 652 G HA2 0.046 4.028 3.960 0.035 0.000 0.241 652 G HA3 0.046 4.028 3.960 0.035 0.000 0.241 652 G C 0.584 175.516 174.900 0.053 0.000 0.968 652 G CA 0.223 45.353 45.100 0.050 0.000 0.949 652 G HN 0.784 nan 8.290 nan 0.000 0.394 653 G N 2.161 110.992 108.800 0.051 0.000 2.155 653 G HA2 0.054 4.035 3.960 0.035 0.000 0.130 653 G HA3 0.054 4.035 3.960 0.035 0.000 0.130 653 G C 0.520 175.455 174.900 0.058 0.000 1.027 653 G CA 0.286 45.416 45.100 0.049 0.000 0.705 653 G HN 1.896 nan 8.290 nan 0.000 0.496 654 R N -0.699 119.839 120.500 0.062 0.000 2.590 654 R HA -0.157 4.204 4.340 0.035 0.000 0.245 654 R C -2.355 173.990 176.300 0.075 0.000 0.853 654 R CA 0.844 56.983 56.100 0.065 0.000 0.659 654 R CB -1.253 29.078 30.300 0.052 0.000 1.580 654 R HN 0.334 nan 8.270 nan 0.000 0.531 655 P HA 0.029 nan 4.420 nan 0.000 0.276 655 P C 0.294 177.669 177.300 0.125 0.000 1.253 655 P CA 0.254 63.432 63.100 0.129 0.000 0.766 655 P CB 0.874 32.704 31.700 0.217 0.000 0.845 656 T N 0.276 114.889 114.554 0.099 0.000 2.882 656 T HA 0.106 4.478 4.350 0.035 0.000 0.287 656 T C 1.251 176.036 174.700 0.141 0.000 1.014 656 T CA -0.372 61.797 62.100 0.114 0.000 1.049 656 T CB 0.321 69.222 68.868 0.055 0.000 1.001 656 T HN 0.460 nan 8.240 nan 0.000 0.525 657 Y N 0.673 121.029 120.300 0.094 0.000 2.193 657 Y HA -0.138 4.433 4.550 0.035 0.000 0.285 657 Y C 2.061 178.059 175.900 0.164 0.000 1.166 657 Y CA 1.647 59.831 58.100 0.140 0.000 1.181 657 Y CB -0.874 37.636 38.460 0.084 0.000 0.976 657 Y HN 0.759 nan 8.280 nan 0.000 0.520 658 E N 0.588 120.360 120.200 -0.712 0.000 2.077 658 E HA -0.198 4.174 4.350 0.035 0.000 0.193 658 E C 2.060 178.582 176.600 -0.129 0.000 0.989 658 E CA 1.506 57.623 56.400 -0.471 0.000 0.800 658 E CB -0.183 29.236 29.700 -0.468 0.000 0.746 658 E HN 0.693 nan 8.360 nan 0.000 0.452 659 E N 0.010 120.170 120.200 -0.067 0.000 2.077 659 E HA -0.205 4.166 4.350 0.035 0.000 0.193 659 E C 1.832 178.467 176.600 0.059 0.000 0.989 659 E CA 0.944 57.348 56.400 0.006 0.000 0.800 659 E CB -0.130 29.590 29.700 0.033 0.000 0.746 659 E HN 0.271 nan 8.360 nan 0.000 0.452 660 Y N 0.912 121.237 120.300 0.040 0.000 2.181 660 Y HA -0.160 4.412 4.550 0.036 0.000 0.288 660 Y C 1.786 177.749 175.900 0.106 0.000 1.146 660 Y CA 1.380 59.531 58.100 0.085 0.000 1.164 660 Y CB 0.040 38.576 38.460 0.127 0.000 0.982 660 Y HN -0.038 nan 8.280 nan 0.000 0.515 661 L N -0.230 121.091 121.223 0.163 0.000 2.313 661 L HA 0.173 4.535 4.340 0.035 0.000 0.214 661 L C 1.100 178.006 176.870 0.060 0.000 1.119 661 L CA 0.430 55.361 54.840 0.152 0.000 0.809 661 L CB -1.004 41.234 42.059 0.298 0.000 0.933 661 L HN 0.407 nan 8.230 nan 0.000 0.449 662 G N -0.162 108.641 108.800 0.006 0.000 2.716 662 G HA2 -0.247 3.734 3.960 0.035 0.000 0.686 662 G HA3 -0.247 3.734 3.960 0.035 0.000 0.686 662 G C 0.586 175.494 174.900 0.014 0.000 1.337 662 G CA -0.170 44.923 45.100 -0.011 0.000 0.829 662 G HN 0.173 nan 8.290 nan 0.000 0.599 663 T N -0.986 113.566 114.554 -0.003 0.000 2.821 663 T HA -0.018 4.354 4.350 0.035 0.000 0.267 663 T C 1.732 176.440 174.700 0.013 0.000 1.046 663 T CA 1.961 64.059 62.100 -0.002 0.000 1.139 663 T CB -0.147 68.715 68.868 -0.010 0.000 0.871 663 T HN 0.704 nan 8.240 nan 0.000 0.454 664 E N 0.275 120.485 120.200 0.018 0.000 2.013 664 E HA -0.198 4.173 4.350 0.035 0.000 0.202 664 E C 1.979 178.628 176.600 0.082 0.000 1.018 664 E CA 1.677 58.094 56.400 0.030 0.000 0.834 664 E CB -0.378 29.328 29.700 0.010 0.000 0.770 664 E HN 0.500 nan 8.360 nan 0.000 0.459 665 Y N 1.337 121.600 120.300 -0.061 0.000 2.207 665 Y HA -0.204 4.369 4.550 0.039 0.000 0.287 665 Y C 2.185 178.048 175.900 -0.061 0.000 1.156 665 Y CA 0.748 58.809 58.100 -0.065 0.000 1.182 665 Y CB -0.517 37.905 38.460 -0.064 0.000 0.979 665 Y HN -0.142 nan 8.280 nan 0.000 0.521 666 V N 0.013 119.895 119.914 -0.054 0.000 2.490 666 V HA -0.332 3.809 4.120 0.035 0.000 0.250 666 V C 2.349 178.377 176.094 -0.109 0.000 1.061 666 V CA 2.416 64.649 62.300 -0.112 0.000 1.064 666 V CB -1.262 30.575 31.823 0.023 0.000 0.670 666 V HN 0.629 nan 8.190 nan 0.000 0.461 667 T N -0.773 113.752 114.554 -0.049 0.000 2.770 667 T HA -0.088 4.283 4.350 0.035 0.000 0.263 667 T C 2.045 176.707 174.700 -0.064 0.000 1.039 667 T CA 1.202 63.280 62.100 -0.036 0.000 1.142 667 T CB -0.622 68.240 68.868 -0.010 0.000 0.868 667 T HN 0.467 nan 8.240 nan 0.000 0.435 668 A N 1.368 124.160 122.820 -0.048 0.000 2.032 668 A HA 0.012 4.353 4.320 0.035 0.000 0.221 668 A C 2.348 179.861 177.584 -0.118 0.000 1.165 668 A CA 1.383 53.397 52.037 -0.038 0.000 0.645 668 A CB -0.967 18.067 19.000 0.056 0.000 0.807 668 A HN 0.619 nan 8.150 nan 0.000 0.453 669 I N -0.934 119.472 120.570 -0.274 0.000 2.406 669 I HA -0.156 4.035 4.170 0.035 0.000 0.249 669 I C 2.924 178.873 176.117 -0.280 0.000 1.122 669 I CA 0.737 61.781 61.300 -0.425 0.000 1.431 669 I CB -0.315 37.106 38.000 -0.964 0.000 1.087 669 I HN 0.347 nan 8.210 nan 0.000 0.424 670 A N 1.402 124.115 122.820 -0.179 0.000 1.858 670 A HA -0.219 4.122 4.320 0.035 0.000 0.216 670 A C 2.057 179.634 177.584 -0.012 0.000 1.190 670 A CA 1.883 53.901 52.037 -0.033 0.000 0.617 670 A CB -0.847 18.164 19.000 0.018 0.000 0.827 670 A HN 0.428 nan 8.150 nan 0.000 0.443 671 N N -0.317 118.370 118.700 -0.021 0.000 2.205 671 N HA -0.160 4.601 4.740 0.035 0.000 0.186 671 N C 1.546 177.063 175.510 0.012 0.000 1.015 671 N CA 1.578 54.628 53.050 -0.001 0.000 0.862 671 N CB -0.322 38.161 38.487 -0.007 0.000 0.986 671 N HN 0.419 nan 8.380 nan 0.000 0.429 672 L N 1.690 122.909 121.223 -0.007 0.000 2.179 672 L HA 0.020 4.382 4.340 0.035 0.000 0.208 672 L C 1.831 178.751 176.870 0.084 0.000 1.096 672 L CA 1.541 56.395 54.840 0.022 0.000 0.779 672 L CB -0.195 41.840 42.059 -0.039 0.000 0.922 672 L HN -0.142 nan 8.230 nan 0.000 0.443 673 K N 0.484 120.917 120.400 0.055 0.000 2.296 673 K HA -0.104 4.237 4.320 0.035 0.000 0.200 673 K C 1.886 178.540 176.600 0.091 0.000 1.048 673 K CA 1.111 57.451 56.287 0.088 0.000 0.966 673 K CB -0.103 32.445 32.500 0.079 0.000 0.754 673 K HN 0.569 nan 8.250 nan 0.000 0.466 674 K N 0.058 120.500 120.400 0.071 0.000 2.211 674 K HA -0.048 4.293 4.320 0.035 0.000 0.203 674 K C 2.088 178.727 176.600 0.065 0.000 1.050 674 K CA 1.201 57.523 56.287 0.058 0.000 0.945 674 K CB -0.423 32.103 32.500 0.043 0.000 0.732 674 K HN -0.099 nan 8.250 nan 0.000 0.451 675 c N 1.323 119.979 118.600 0.093 0.000 2.422 675 c HA 0.008 4.599 4.570 0.035 0.000 0.279 675 c C 1.562 175.710 174.090 0.097 0.000 1.305 675 c CA 0.911 57.300 56.329 0.100 0.000 1.757 675 c CB -0.716 41.908 42.510 0.190 0.000 1.962 675 c HN 0.786 nan 8.230 nan 0.000 0.499 682 E N -0.572 119.644 120.200 0.027 0.000 2.522 682 E HA 0.622 4.994 4.350 0.035 0.000 0.315 682 E C -0.364 176.224 176.600 -0.021 0.000 0.917 682 E CA 0.649 57.051 56.400 0.003 0.000 0.796 682 E CB 1.730 31.436 29.700 0.010 0.000 1.323 682 E HN 0.180 nan 8.360 nan 0.000 0.397 683 A N 1.685 124.473 122.820 -0.053 0.000 1.649 683 A HA 0.370 4.711 4.320 0.035 0.000 0.176 683 A C -0.320 177.222 177.584 -0.071 0.000 1.524 683 A CA 0.556 52.557 52.037 -0.060 0.000 1.448 683 A CB 0.631 19.590 19.000 -0.068 0.000 1.334 683 A HN 1.025 nan 8.150 nan 0.000 0.693 684 c N 0.182 118.714 118.600 -0.112 0.000 3.936 684 c HA 0.124 4.715 4.570 0.035 0.000 0.328 684 c C 1.375 175.360 174.090 -0.175 0.000 0.960 684 c CA -0.337 55.927 56.329 -0.109 0.000 2.667 684 c CB -2.438 40.061 42.510 -0.019 0.000 1.340 684 c HN 2.105 nan 8.230 nan 0.000 0.576 685 A N 2.816 125.403 122.820 -0.388 0.000 2.349 685 A HA 0.233 4.574 4.320 0.035 0.000 0.208 685 A C 0.492 177.552 177.584 -0.873 0.000 1.268 685 A CA 1.900 53.560 52.037 -0.629 0.000 0.739 685 A CB -0.412 18.110 19.000 -0.796 0.000 0.756 685 A HN 1.024 nan 8.150 nan 0.000 0.519 686 F N 0.000 119.930 119.950 -0.034 0.000 2.286 686 F HA 0.000 4.548 4.527 0.035 0.000 0.279 686 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 686 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574