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 2dqv_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.991 175.900 0.151 0.000 1.272 342 Y CA 0.000 58.251 58.100 0.252 0.000 1.940 342 Y CB 0.000 38.541 38.460 0.135 0.000 1.050 343 T N 3.622 118.151 114.554 -0.042 0.000 2.807 343 T HA 0.686 5.069 4.350 0.055 0.000 0.277 343 T C -0.250 174.493 174.700 0.071 0.000 1.006 343 T CA -0.775 61.174 62.100 -0.252 0.000 1.006 343 T CB 1.300 70.029 68.868 -0.231 0.000 1.274 343 T HN 0.668 nan 8.240 nan 0.000 0.569 344 R N 0.261 120.772 120.500 0.018 0.000 2.577 344 R HA 0.630 5.003 4.340 0.055 0.000 0.269 344 R C -0.915 175.463 176.300 0.131 0.000 1.084 344 R CA -0.671 55.477 56.100 0.079 0.000 1.163 344 R CB 0.796 31.102 30.300 0.008 0.000 1.100 344 R HN 0.314 nan 8.270 nan 0.000 0.547 345 V N 2.289 122.251 119.914 0.080 0.000 2.448 345 V HA 0.239 4.392 4.120 0.055 0.000 0.295 345 V C -0.512 175.611 176.094 0.047 0.000 1.025 345 V CA -0.689 61.662 62.300 0.086 0.000 0.859 345 V CB 2.022 33.905 31.823 0.100 0.000 0.988 345 V HN 0.416 nan 8.190 nan 0.000 0.431 346 V N 4.898 124.839 119.914 0.045 0.000 2.350 346 V HA 0.344 4.497 4.120 0.055 0.000 0.276 346 V C -0.212 175.919 176.094 0.061 0.000 1.028 346 V CA -0.632 61.685 62.300 0.028 0.000 0.860 346 V CB 1.415 33.233 31.823 -0.007 0.000 0.990 346 V HN 0.837 nan 8.190 nan 0.000 0.453 347 W N 4.784 126.029 121.300 -0.091 0.000 2.381 347 W HA 0.413 5.106 4.660 0.054 0.000 0.329 347 W C -0.346 176.155 176.519 -0.029 0.000 1.157 347 W CA -0.626 56.698 57.345 -0.034 0.000 1.240 347 W CB 1.763 31.216 29.460 -0.011 0.000 1.199 347 W HN 0.572 nan 8.180 nan 0.000 0.579 348 c N 5.481 123.941 118.600 -0.234 0.000 2.255 348 c HA 0.712 5.315 4.570 0.055 0.000 0.326 348 c C 0.323 174.435 174.090 0.037 0.000 1.258 348 c CA -0.299 55.969 56.329 -0.101 0.000 1.676 348 c CB -0.903 41.486 42.510 -0.203 0.000 2.314 348 c HN 0.562 nan 8.230 nan 0.000 0.509 349 A N 5.186 128.068 122.820 0.104 0.000 2.301 349 A HA 0.673 5.026 4.320 0.055 0.000 0.312 349 A C -0.512 177.082 177.584 0.018 0.000 1.182 349 A CA -0.316 51.793 52.037 0.119 0.000 0.826 349 A CB 0.737 19.817 19.000 0.132 0.000 1.134 349 A HN 0.802 nan 8.150 nan 0.000 0.501 350 V N 2.746 122.661 119.914 0.000 0.000 2.304 350 V HA 0.631 4.784 4.120 0.055 0.000 0.269 350 V C 0.813 176.867 176.094 -0.067 0.000 1.036 350 V CA 0.826 63.090 62.300 -0.060 0.000 0.840 350 V CB -0.408 31.361 31.823 -0.090 0.000 1.036 350 V HN 1.920 nan 8.190 nan 0.000 0.466 351 G N 6.920 115.679 108.800 -0.069 0.000 2.663 351 G HA2 -0.079 3.914 3.960 0.055 0.000 0.686 351 G HA3 -0.079 3.914 3.960 0.055 0.000 0.686 351 G C -2.088 172.794 174.900 -0.030 0.000 1.288 351 G CA -0.372 44.687 45.100 -0.068 0.000 0.836 351 G HN 0.496 nan 8.290 nan 0.000 0.584 352 P HA -0.011 nan 4.420 nan 0.000 0.215 352 P C 1.530 178.835 177.300 0.010 0.000 1.153 352 P CA 1.895 64.989 63.100 -0.009 0.000 0.853 352 P CB 0.080 31.772 31.700 -0.013 0.000 0.788 353 E N -0.277 119.932 120.200 0.014 0.000 2.107 353 E HA -0.149 4.234 4.350 0.055 0.000 0.191 353 E C 1.963 178.595 176.600 0.054 0.000 0.982 353 E CA 0.773 57.196 56.400 0.037 0.000 0.809 353 E CB -0.334 29.394 29.700 0.046 0.000 0.756 353 E HN 0.427 nan 8.360 nan 0.000 0.459 354 E N 0.798 121.029 120.200 0.051 0.000 2.152 354 E HA -0.205 4.178 4.350 0.055 0.000 0.192 354 E C 2.209 178.860 176.600 0.084 0.000 0.983 354 E CA 0.938 57.384 56.400 0.076 0.000 0.818 354 E CB 0.018 29.764 29.700 0.076 0.000 0.758 354 E HN 0.306 nan 8.360 nan 0.000 0.467 355 Q N 1.388 121.223 119.800 0.057 0.000 2.172 355 Q HA -0.123 4.250 4.340 0.055 0.000 0.200 355 Q C 2.001 178.027 176.000 0.044 0.000 0.964 355 Q CA 1.212 57.046 55.803 0.052 0.000 0.855 355 Q CB -0.001 28.752 28.738 0.025 0.000 0.918 355 Q HN -0.020 nan 8.270 nan 0.000 0.444 356 K N 0.995 121.420 120.400 0.042 0.000 2.026 356 K HA -0.195 4.158 4.320 0.055 0.000 0.208 356 K C 2.194 178.825 176.600 0.053 0.000 1.048 356 K CA 1.625 57.935 56.287 0.037 0.000 0.929 356 K CB -0.046 32.478 32.500 0.039 0.000 0.713 356 K HN 0.202 nan 8.250 nan 0.000 0.439 357 K N 0.295 120.747 120.400 0.087 0.000 2.148 357 K HA -0.159 4.194 4.320 0.055 0.000 0.204 357 K C 2.188 178.873 176.600 0.142 0.000 1.050 357 K CA 1.426 57.796 56.287 0.139 0.000 0.942 357 K CB -0.222 32.372 32.500 0.156 0.000 0.724 357 K HN 0.285 nan 8.250 nan 0.000 0.446 358 c N 1.211 119.889 118.600 0.130 0.000 2.457 358 c HA 0.007 4.610 4.570 0.055 0.000 0.278 358 c C 2.500 176.604 174.090 0.024 0.000 1.309 358 c CA 0.767 57.188 56.329 0.154 0.000 1.735 358 c CB -0.621 41.983 42.510 0.158 0.000 1.992 358 c HN 0.545 nan 8.230 nan 0.000 0.493 359 Q N -0.248 119.547 119.800 -0.008 0.000 2.170 359 Q HA -0.212 4.161 4.340 0.055 0.000 0.203 359 Q C 2.356 178.281 176.000 -0.126 0.000 0.976 359 Q CA 1.637 57.403 55.803 -0.061 0.000 0.858 359 Q CB -0.130 28.587 28.738 -0.035 0.000 0.907 359 Q HN 0.741 nan 8.270 nan 0.000 0.433 360 Q N -0.759 118.952 119.800 -0.148 0.000 2.079 360 Q HA -0.185 4.188 4.340 0.055 0.000 0.200 360 Q C 1.745 177.375 176.000 -0.618 0.000 0.974 360 Q CA 1.094 56.720 55.803 -0.296 0.000 0.840 360 Q CB -0.226 28.381 28.738 -0.219 0.000 0.898 360 Q HN 0.466 nan 8.270 nan 0.000 0.430 361 W N 1.157 121.866 121.300 -0.984 0.000 2.338 361 W HA -0.180 4.514 4.660 0.056 0.000 0.304 361 W C 2.464 178.596 176.519 -0.646 0.000 1.212 361 W CA 1.573 58.208 57.345 -1.184 0.000 1.264 361 W CB -0.835 28.234 29.460 -0.653 0.000 1.142 361 W HN 0.018 nan 8.180 nan 0.000 0.512 362 S N -0.208 115.276 115.700 -0.360 0.000 2.353 362 S HA -0.316 4.187 4.470 0.055 0.000 0.222 362 S C 2.023 176.483 174.600 -0.234 0.000 1.035 362 S CA 1.964 59.959 58.200 -0.342 0.000 1.025 362 S CB -0.772 62.291 63.200 -0.229 0.000 0.902 362 S HN 0.518 nan 8.310 nan 0.000 0.440 363 Q N -0.268 119.411 119.800 -0.200 0.000 2.112 363 Q HA -0.172 4.201 4.340 0.055 0.000 0.206 363 Q C 2.083 178.015 176.000 -0.113 0.000 0.987 363 Q CA 1.629 57.350 55.803 -0.136 0.000 0.858 363 Q CB -0.161 28.501 28.738 -0.126 0.000 0.905 363 Q HN 0.529 nan 8.270 nan 0.000 0.420 364 Q N -0.375 119.315 119.800 -0.182 0.000 2.369 364 Q HA -0.051 4.322 4.340 0.055 0.000 0.206 364 Q C 1.892 177.956 176.000 0.107 0.000 0.963 364 Q CA 1.271 57.035 55.803 -0.065 0.000 0.894 364 Q CB 0.301 28.911 28.738 -0.214 0.000 0.965 364 Q HN 0.441 nan 8.270 nan 0.000 0.475 365 S N -1.304 114.401 115.700 0.009 0.000 2.575 365 S HA 0.251 4.754 4.470 0.055 0.000 0.215 365 S C 1.312 175.950 174.600 0.064 0.000 0.966 365 S CA 0.397 58.660 58.200 0.106 0.000 0.911 365 S CB 0.271 63.441 63.200 -0.050 0.000 0.780 365 S HN 0.395 nan 8.310 nan 0.000 0.514 366 G N 1.728 110.544 108.800 0.028 0.000 2.176 366 G HA2 -0.270 3.723 3.960 0.055 0.000 0.252 366 G HA3 -0.270 3.723 3.960 0.055 0.000 0.252 366 G C 0.303 175.218 174.900 0.025 0.000 1.024 366 G CA 0.033 45.153 45.100 0.034 0.000 0.755 366 G HN 0.514 nan 8.290 nan 0.000 0.507 367 Q N -2.335 117.450 119.800 -0.026 0.000 2.489 367 Q HA -0.220 4.153 4.340 0.055 0.000 0.259 367 Q C 1.290 177.283 176.000 -0.012 0.000 0.934 367 Q CA 1.329 57.106 55.803 -0.043 0.000 1.131 367 Q CB -1.720 27.007 28.738 -0.018 0.000 1.472 367 Q HN 0.651 nan 8.270 nan 0.000 0.560 368 N N -0.155 118.549 118.700 0.008 0.000 2.396 368 N HA 0.006 4.779 4.740 0.055 0.000 0.180 368 N C 0.345 175.840 175.510 -0.025 0.000 1.028 368 N CA 0.710 53.810 53.050 0.083 0.000 0.893 368 N CB 0.492 39.051 38.487 0.121 0.000 0.967 368 N HN 0.104 nan 8.380 nan 0.000 0.440 369 V N -0.559 119.233 119.914 -0.204 0.000 2.709 369 V HA 0.421 4.574 4.120 0.055 0.000 0.308 369 V C -0.014 175.879 176.094 -0.334 0.000 1.062 369 V CA -0.678 61.402 62.300 -0.365 0.000 0.901 369 V CB 2.054 33.324 31.823 -0.923 0.000 1.003 369 V HN -0.025 nan 8.190 nan 0.000 0.425 370 T N 3.486 117.917 114.554 -0.206 0.000 2.887 370 T HA 0.621 5.004 4.350 0.055 0.000 0.292 370 T C -0.702 173.953 174.700 -0.076 0.000 1.087 370 T CA -0.280 61.737 62.100 -0.138 0.000 1.009 370 T CB 1.444 70.264 68.868 -0.079 0.000 1.203 370 T HN 0.779 nan 8.240 nan 0.000 0.518 371 c N 1.933 120.507 118.600 -0.043 0.000 2.470 371 c HA 1.017 5.620 4.570 0.055 0.000 0.341 371 c C 0.254 174.348 174.090 0.007 0.000 1.190 371 c CA -0.710 55.628 56.329 0.015 0.000 1.904 371 c CB 0.550 43.074 42.510 0.023 0.000 2.354 371 c HN 1.074 nan 8.230 nan 0.000 0.509 372 A N 1.046 123.879 122.820 0.021 0.000 2.498 372 A HA 0.921 5.274 4.320 0.055 0.000 0.298 372 A C -0.663 176.918 177.584 -0.006 0.000 1.075 372 A CA -0.278 51.753 52.037 -0.010 0.000 0.714 372 A CB 1.360 20.341 19.000 -0.032 0.000 1.299 372 A HN 0.832 nan 8.150 nan 0.000 0.407 373 T N 0.443 114.982 114.554 -0.025 0.000 2.900 373 T HA 0.822 5.205 4.350 0.055 0.000 0.295 373 T C -0.400 174.268 174.700 -0.054 0.000 1.044 373 T CA 0.072 62.155 62.100 -0.028 0.000 0.995 373 T CB 1.813 70.670 68.868 -0.019 0.000 1.072 373 T HN 1.751 nan 8.240 nan 0.000 0.473 374 A N 0.670 123.451 122.820 -0.066 0.000 2.539 374 A HA 0.714 5.067 4.320 0.055 0.000 0.296 374 A C 0.635 178.165 177.584 -0.090 0.000 1.073 374 A CA -0.742 51.243 52.037 -0.087 0.000 0.700 374 A CB 1.385 20.316 19.000 -0.115 0.000 1.296 374 A HN 0.649 nan 8.150 nan 0.000 0.405 375 S N 0.099 115.744 115.700 -0.091 0.000 2.603 375 S HA 0.201 4.704 4.470 0.055 0.000 0.220 375 S C 0.359 174.888 174.600 -0.117 0.000 0.967 375 S CA 1.055 59.197 58.200 -0.096 0.000 0.920 375 S CB -0.088 63.065 63.200 -0.079 0.000 0.773 375 S HN 0.778 nan 8.310 nan 0.000 0.529 376 T N -0.118 114.360 114.554 -0.126 0.000 2.932 376 T HA 0.193 4.576 4.350 0.055 0.000 0.318 376 T C 0.825 175.416 174.700 -0.181 0.000 1.265 376 T CA -0.608 61.409 62.100 -0.139 0.000 1.036 376 T CB 1.791 70.598 68.868 -0.102 0.000 1.209 376 T HN -0.111 nan 8.240 nan 0.000 0.484 377 T N 1.599 116.008 114.554 -0.243 0.000 2.720 377 T HA -0.129 4.254 4.350 0.055 0.000 0.268 377 T C 1.453 175.961 174.700 -0.321 0.000 1.037 377 T CA 1.532 63.397 62.100 -0.392 0.000 1.144 377 T CB -0.215 68.127 68.868 -0.877 0.000 0.864 377 T HN 0.544 nan 8.240 nan 0.000 0.444 378 D N 1.199 121.473 120.400 -0.210 0.000 2.092 378 D HA -0.096 4.577 4.640 0.055 0.000 0.193 378 D C 2.016 178.147 176.300 -0.281 0.000 0.994 378 D CA 1.067 55.002 54.000 -0.108 0.000 0.828 378 D CB -0.538 40.301 40.800 0.064 0.000 0.963 378 D HN 0.256 nan 8.370 nan 0.000 0.450 379 D N -0.397 119.855 120.400 -0.247 0.000 2.133 379 D HA -0.130 4.543 4.640 0.055 0.000 0.195 379 D C 2.121 178.273 176.300 -0.247 0.000 0.997 379 D CA 0.576 54.419 54.000 -0.261 0.000 0.840 379 D CB -0.509 40.185 40.800 -0.177 0.000 0.947 379 D HN 0.208 nan 8.370 nan 0.000 0.452 380 c N 0.364 118.834 118.600 -0.217 0.000 2.422 380 c HA -0.082 4.521 4.570 0.055 0.000 0.279 380 c C 2.587 176.551 174.090 -0.210 0.000 1.305 380 c CA -0.091 56.117 56.329 -0.201 0.000 1.757 380 c CB -0.740 41.650 42.510 -0.199 0.000 1.962 380 c HN 0.330 nan 8.230 nan 0.000 0.499 381 I N 0.388 120.826 120.570 -0.219 0.000 2.202 381 I HA -0.121 4.082 4.170 0.055 0.000 0.242 381 I C 2.536 178.531 176.117 -0.203 0.000 1.091 381 I CA 1.519 62.717 61.300 -0.170 0.000 1.368 381 I CB -1.628 36.331 38.000 -0.069 0.000 1.058 381 I HN 0.129 nan 8.210 nan 0.000 0.410 382 V N 1.202 120.912 119.914 -0.340 0.000 2.287 382 V HA -0.280 3.873 4.120 0.055 0.000 0.248 382 V C 2.667 178.638 176.094 -0.206 0.000 1.053 382 V CA 1.590 63.684 62.300 -0.344 0.000 1.027 382 V CB -0.639 30.895 31.823 -0.481 0.000 0.646 382 V HN 0.344 nan 8.190 nan 0.000 0.447 383 L N -0.450 120.659 121.223 -0.190 0.000 2.127 383 L HA -0.173 4.200 4.340 0.055 0.000 0.211 383 L C 2.381 179.177 176.870 -0.122 0.000 1.089 383 L CA 1.126 55.881 54.840 -0.141 0.000 0.757 383 L CB -0.547 41.431 42.059 -0.134 0.000 0.899 383 L HN 0.245 nan 8.230 nan 0.000 0.434 384 V N -0.333 119.501 119.914 -0.133 0.000 2.488 384 V HA -0.221 3.932 4.120 0.055 0.000 0.246 384 V C 2.311 178.354 176.094 -0.085 0.000 1.046 384 V CA 1.163 63.394 62.300 -0.115 0.000 1.053 384 V CB -0.145 31.598 31.823 -0.133 0.000 0.679 384 V HN 0.337 nan 8.190 nan 0.000 0.458 385 L N -0.397 120.776 121.223 -0.084 0.000 2.056 385 L HA -0.155 4.218 4.340 0.055 0.000 0.207 385 L C 2.528 179.367 176.870 -0.052 0.000 1.078 385 L CA 1.603 56.409 54.840 -0.056 0.000 0.749 385 L CB -0.504 41.530 42.059 -0.042 0.000 0.901 385 L HN 0.265 nan 8.230 nan 0.000 0.433 386 K N -0.259 120.101 120.400 -0.066 0.000 2.362 386 K HA -0.024 4.329 4.320 0.055 0.000 0.200 386 K C 1.219 177.789 176.600 -0.050 0.000 1.046 386 K CA 0.759 57.012 56.287 -0.056 0.000 0.952 386 K CB 0.002 32.462 32.500 -0.067 0.000 0.753 386 K HN 0.485 nan 8.250 nan 0.000 0.466 387 G N 1.439 110.206 108.800 -0.055 0.000 2.141 387 G HA2 -0.253 3.740 3.960 0.055 0.000 0.231 387 G HA3 -0.253 3.740 3.960 0.055 0.000 0.231 387 G C 0.415 175.285 174.900 -0.049 0.000 0.984 387 G CA 0.296 45.368 45.100 -0.047 0.000 0.660 387 G HN 0.405 nan 8.290 nan 0.000 0.525 388 E N -0.285 119.880 120.200 -0.060 0.000 2.385 388 E HA 0.469 4.852 4.350 0.055 0.000 0.194 388 E C 1.234 177.798 176.600 -0.061 0.000 1.013 388 E CA 0.755 57.120 56.400 -0.058 0.000 0.866 388 E CB 0.370 30.033 29.700 -0.062 0.000 0.832 388 E HN 0.824 nan 8.360 nan 0.000 0.500 389 A N 0.309 123.084 122.820 -0.076 0.000 2.498 389 A HA 0.327 4.680 4.320 0.055 0.000 0.298 389 A C -0.480 177.047 177.584 -0.095 0.000 1.075 389 A CA -0.739 51.245 52.037 -0.088 0.000 0.714 389 A CB 1.402 20.328 19.000 -0.123 0.000 1.299 389 A HN -0.108 nan 8.150 nan 0.000 0.407 390 D N 0.144 120.487 120.400 -0.095 0.000 2.338 390 D HA 0.388 5.061 4.640 0.055 0.000 0.224 390 D C 0.771 176.967 176.300 -0.173 0.000 0.967 390 D CA 1.652 55.602 54.000 -0.083 0.000 0.896 390 D CB 0.650 41.446 40.800 -0.008 0.000 1.028 390 D HN 0.779 nan 8.370 nan 0.000 0.493 391 A N 0.254 122.871 122.820 -0.338 0.000 2.588 391 A HA 0.758 5.111 4.320 0.055 0.000 0.290 391 A C -1.640 175.252 177.584 -1.154 0.000 1.136 391 A CA -0.707 50.968 52.037 -0.603 0.000 0.681 391 A CB 1.529 20.202 19.000 -0.545 0.000 1.282 391 A HN 0.178 nan 8.150 nan 0.000 0.421 392 L N -1.678 118.915 121.223 -1.049 0.000 2.794 392 L HA 0.678 5.051 4.340 0.055 0.000 0.261 392 L C -1.361 175.327 176.870 -0.304 0.000 0.989 392 L CA -0.929 53.365 54.840 -0.910 0.000 0.900 392 L CB 1.729 43.489 42.059 -0.498 0.000 1.473 392 L HN 0.624 nan 8.230 nan 0.000 0.414 393 N N 1.288 119.998 118.700 0.016 0.000 2.479 393 N HA 0.793 5.566 4.740 0.055 0.000 0.285 393 N C -1.443 174.118 175.510 0.086 0.000 1.075 393 N CA -0.128 53.017 53.050 0.158 0.000 0.967 393 N CB 1.134 39.728 38.487 0.180 0.000 1.137 393 N HN 0.730 nan 8.380 nan 0.000 0.472 394 L N 0.992 122.280 121.223 0.108 0.000 2.376 394 L HA 0.416 4.789 4.340 0.055 0.000 0.258 394 L C -0.479 176.369 176.870 -0.037 0.000 1.013 394 L CA -1.171 53.713 54.840 0.073 0.000 0.822 394 L CB 2.063 44.184 42.059 0.104 0.000 1.388 394 L HN 0.550 nan 8.230 nan 0.000 0.413 395 D N 0.059 120.368 120.400 -0.151 0.000 2.283 395 D HA 0.275 4.948 4.640 0.055 0.000 0.248 395 D C 1.269 177.615 176.300 0.076 0.000 1.072 395 D CA 0.239 53.963 54.000 -0.460 0.000 0.929 395 D CB 1.963 42.548 40.800 -0.358 0.000 1.182 395 D HN 0.593 nan 8.370 nan 0.000 0.433 396 G N 2.203 111.141 108.800 0.229 0.000 2.545 396 G HA2 -0.313 3.680 3.960 0.055 0.000 0.222 396 G HA3 -0.313 3.680 3.960 0.055 0.000 0.222 396 G C 1.382 176.510 174.900 0.379 0.000 1.126 396 G CA 0.906 46.216 45.100 0.351 0.000 0.754 396 G HN 0.648 nan 8.290 nan 0.000 0.583 397 G N -0.535 108.395 108.800 0.216 0.000 2.432 397 G HA2 -0.134 3.859 3.960 0.055 0.000 0.219 397 G HA3 -0.134 3.859 3.960 0.055 0.000 0.219 397 G C 1.578 176.530 174.900 0.086 0.000 1.135 397 G CA 1.024 46.174 45.100 0.083 0.000 0.767 397 G HN 0.474 nan 8.290 nan 0.000 0.550 398 Y N -0.060 120.339 120.300 0.165 0.000 2.365 398 Y HA 0.197 4.781 4.550 0.057 0.000 0.293 398 Y C 2.560 178.531 175.900 0.119 0.000 1.119 398 Y CA -0.457 57.715 58.100 0.120 0.000 1.203 398 Y CB -0.305 38.191 38.460 0.060 0.000 1.026 398 Y HN 0.060 nan 8.280 nan 0.000 0.549 399 I N -0.847 119.907 120.570 0.306 0.000 2.264 399 I HA -0.340 3.863 4.170 0.055 0.000 0.248 399 I C 2.271 178.498 176.117 0.184 0.000 1.111 399 I CA 1.430 62.868 61.300 0.229 0.000 1.382 399 I CB -0.895 37.288 38.000 0.305 0.000 1.060 399 I HN 0.221 nan 8.210 nan 0.000 0.418 400 Y N 0.936 121.321 120.300 0.141 0.000 2.163 400 Y HA -0.262 4.322 4.550 0.057 0.000 0.288 400 Y C 2.654 178.507 175.900 -0.079 0.000 1.136 400 Y CA 2.187 60.331 58.100 0.074 0.000 1.147 400 Y CB -0.563 37.955 38.460 0.096 0.000 0.987 400 Y HN 0.076 nan 8.280 nan 0.000 0.509 401 T N 0.670 115.285 114.554 0.101 0.000 2.674 401 T HA -0.210 4.173 4.350 0.055 0.000 0.265 401 T C 2.098 176.720 174.700 -0.130 0.000 1.039 401 T CA 1.648 63.743 62.100 -0.008 0.000 1.150 401 T CB -0.825 68.146 68.868 0.171 0.000 0.864 401 T HN 0.495 nan 8.240 nan 0.000 0.427 402 A N 1.276 124.063 122.820 -0.054 0.000 1.933 402 A HA 0.090 4.443 4.320 0.055 0.000 0.218 402 A C 2.609 180.038 177.584 -0.258 0.000 1.175 402 A CA 1.925 53.910 52.037 -0.087 0.000 0.628 402 A CB -1.355 17.625 19.000 -0.033 0.000 0.814 402 A HN 0.522 nan 8.150 nan 0.000 0.444 403 G N -0.251 108.243 108.800 -0.510 0.000 2.418 403 G HA2 -0.224 3.769 3.960 0.055 0.000 0.217 403 G HA3 -0.224 3.769 3.960 0.055 0.000 0.217 403 G C 1.555 175.903 174.900 -0.920 0.000 1.158 403 G CA 0.952 45.457 45.100 -0.992 0.000 0.771 403 G HN 0.453 nan 8.290 nan 0.000 0.545 404 K N -0.137 119.770 120.400 -0.821 0.000 2.280 404 K HA -0.042 4.311 4.320 0.055 0.000 0.202 404 K C 1.733 178.187 176.600 -0.244 0.000 1.047 404 K CA 0.643 56.657 56.287 -0.455 0.000 0.942 404 K CB -0.327 31.922 32.500 -0.418 0.000 0.739 404 K HN 0.361 nan 8.250 nan 0.000 0.457 405 c N 0.372 118.843 118.600 -0.213 0.000 2.780 405 c HA 0.270 4.873 4.570 0.055 0.000 0.287 405 c C 1.374 175.420 174.090 -0.074 0.000 1.288 405 c CA 0.016 56.289 56.329 -0.094 0.000 1.713 405 c CB -0.736 41.766 42.510 -0.015 0.000 1.955 405 c HN 0.692 nan 8.230 nan 0.000 0.613 406 G N 0.826 109.565 108.800 -0.101 0.000 2.157 406 G HA2 -0.197 3.796 3.960 0.055 0.000 0.248 406 G HA3 -0.197 3.796 3.960 0.055 0.000 0.248 406 G C 0.032 174.908 174.900 -0.040 0.000 0.979 406 G CA -0.224 44.847 45.100 -0.048 0.000 0.650 406 G HN 0.497 nan 8.290 nan 0.000 0.529 407 L N 0.538 121.717 121.223 -0.073 0.000 2.418 407 L HA 0.668 5.041 4.340 0.055 0.000 0.265 407 L C 0.968 177.823 176.870 -0.024 0.000 1.143 407 L CA -0.603 54.207 54.840 -0.051 0.000 0.809 407 L CB 1.417 43.437 42.059 -0.065 0.000 1.124 407 L HN 0.337 nan 8.230 nan 0.000 0.456 408 V N -0.126 119.787 119.914 -0.001 0.000 2.789 408 V HA 0.587 4.740 4.120 0.055 0.000 0.311 408 V C -2.590 173.506 176.094 0.003 0.000 1.073 408 V CA -2.246 60.072 62.300 0.030 0.000 0.921 408 V CB 1.696 33.548 31.823 0.048 0.000 1.009 408 V HN 0.566 nan 8.190 nan 0.000 0.426 409 P HA 0.247 nan 4.420 nan 0.000 0.271 409 P C 0.216 177.482 177.300 -0.056 0.000 1.220 409 P CA 0.105 63.135 63.100 -0.117 0.000 0.768 409 P CB 2.022 33.519 31.700 -0.339 0.000 0.848 410 V N 3.641 123.542 119.914 -0.021 0.000 2.911 410 V HA 0.206 4.359 4.120 0.055 0.000 0.237 410 V C 0.956 177.088 176.094 0.064 0.000 1.156 410 V CA 0.878 63.202 62.300 0.040 0.000 1.180 410 V CB -0.097 31.771 31.823 0.075 0.000 0.932 410 V HN 0.423 nan 8.190 nan 0.000 0.483 411 L N -0.573 120.699 121.223 0.083 0.000 2.466 411 L HA 0.815 5.188 4.340 0.055 0.000 0.258 411 L C -0.901 176.047 176.870 0.129 0.000 0.973 411 L CA -0.515 54.396 54.840 0.119 0.000 0.826 411 L CB 2.177 44.340 42.059 0.173 0.000 1.372 411 L HN 0.149 nan 8.230 nan 0.000 0.409 412 A N 1.233 124.138 122.820 0.143 0.000 2.337 412 A HA 0.691 5.044 4.320 0.055 0.000 0.331 412 A C -0.707 176.975 177.584 0.163 0.000 1.137 412 A CA -0.569 51.582 52.037 0.191 0.000 0.807 412 A CB 1.113 20.282 19.000 0.281 0.000 1.250 412 A HN 0.729 nan 8.150 nan 0.000 0.468 413 E N 0.582 120.892 120.200 0.183 0.000 2.366 413 E HA 0.196 4.579 4.350 0.055 0.000 0.266 413 E C -0.721 175.886 176.600 0.012 0.000 1.051 413 E CA -0.007 56.432 56.400 0.064 0.000 0.884 413 E CB 0.788 30.544 29.700 0.094 0.000 1.006 413 E HN 0.613 nan 8.360 nan 0.000 0.417 414 N N 1.149 119.792 118.700 -0.095 0.000 2.295 414 N HA 0.222 4.995 4.740 0.055 0.000 0.293 414 N C -0.875 174.549 175.510 -0.143 0.000 1.040 414 N CA -0.595 52.406 53.050 -0.083 0.000 0.840 414 N CB 1.476 39.922 38.487 -0.069 0.000 1.468 414 N HN 0.399 nan 8.380 nan 0.000 0.478 415 R N 0.877 121.308 120.500 -0.116 0.000 2.981 415 R HA 0.533 4.906 4.340 0.055 0.000 0.228 415 R C -0.797 175.435 176.300 -0.113 0.000 1.421 415 R CA -0.844 55.173 56.100 -0.138 0.000 1.073 415 R CB 0.398 30.612 30.300 -0.143 0.000 1.568 415 R HN 0.082 nan 8.270 nan 0.000 0.514 416 K N 0.866 121.196 120.400 -0.117 0.000 2.401 416 K HA 0.140 4.493 4.320 0.055 0.000 0.278 416 K C -0.388 176.156 176.600 -0.094 0.000 1.018 416 K CA 0.381 56.607 56.287 -0.101 0.000 0.981 416 K CB 0.937 33.372 32.500 -0.107 0.000 0.933 416 K HN 0.766 nan 8.250 nan 0.000 0.477 417 S N -0.351 115.306 115.700 -0.072 0.000 2.911 417 S HA 0.528 5.031 4.470 0.055 0.000 0.319 417 S C 0.384 174.954 174.600 -0.050 0.000 1.154 417 S CA -0.066 58.097 58.200 -0.060 0.000 0.857 417 S CB 1.562 64.741 63.200 -0.035 0.000 1.279 417 S HN 0.353 nan 8.310 nan 0.000 0.593 418 S N -0.488 115.190 115.700 -0.038 0.000 2.882 418 S HA 0.344 4.847 4.470 0.055 0.000 0.258 418 S C 0.313 174.899 174.600 -0.024 0.000 1.081 418 S CA -0.131 58.047 58.200 -0.037 0.000 0.886 418 S CB -0.392 62.779 63.200 -0.050 0.000 0.855 418 S HN 0.740 nan 8.310 nan 0.000 0.467 419 K N 1.413 121.807 120.400 -0.010 0.000 2.295 419 K HA 0.142 4.495 4.320 0.055 0.000 0.270 419 K C -0.611 176.029 176.600 0.067 0.000 1.011 419 K CA 0.112 56.388 56.287 -0.020 0.000 0.953 419 K CB 0.049 32.555 32.500 0.010 0.000 0.956 419 K HN 0.421 nan 8.250 nan 0.000 0.477 420 H N 1.330 120.385 119.070 -0.026 0.000 2.750 420 H HA -0.150 4.439 4.556 0.054 0.000 0.327 420 H C 0.365 175.679 175.328 -0.023 0.000 1.199 420 H CA 0.538 56.573 56.048 -0.021 0.000 1.149 420 H CB -1.528 28.223 29.762 -0.019 0.000 1.543 420 H HN 0.650 nan 8.280 nan 0.000 0.427 421 S N 0.327 116.046 115.700 0.032 0.000 2.356 421 S HA -0.167 4.336 4.470 0.055 0.000 0.223 421 S C 2.197 176.808 174.600 0.020 0.000 1.032 421 S CA 1.512 59.721 58.200 0.014 0.000 1.005 421 S CB -0.020 63.174 63.200 -0.011 0.000 0.867 421 S HN 0.761 nan 8.310 nan 0.000 0.449 422 S N 0.714 116.427 115.700 0.022 0.000 2.447 422 S HA 0.060 4.563 4.470 0.055 0.000 0.233 422 S C 0.527 175.144 174.600 0.029 0.000 1.006 422 S CA 0.188 58.400 58.200 0.019 0.000 0.957 422 S CB -0.491 62.719 63.200 0.016 0.000 0.773 422 S HN 0.189 nan 8.310 nan 0.000 0.507 423 L N 2.761 124.015 121.223 0.052 0.000 2.410 423 L HA 0.362 4.735 4.340 0.055 0.000 0.273 423 L C 0.397 177.278 176.870 0.018 0.000 1.152 423 L CA 0.133 54.998 54.840 0.042 0.000 0.855 423 L CB 0.316 42.410 42.059 0.059 0.000 1.129 423 L HN 0.148 nan 8.230 nan 0.000 0.463 424 D N 0.952 121.356 120.400 0.007 0.000 2.368 424 D HA -0.047 4.626 4.640 0.055 0.000 0.240 424 D C 1.010 177.305 176.300 -0.009 0.000 1.169 424 D CA 0.092 54.091 54.000 -0.001 0.000 0.906 424 D CB 0.978 41.779 40.800 0.002 0.000 1.187 424 D HN 0.678 nan 8.370 nan 0.000 0.435 425 c N 1.899 120.490 118.600 -0.015 0.000 2.413 425 c HA -0.121 4.482 4.570 0.055 0.000 0.276 425 c C 2.453 176.531 174.090 -0.020 0.000 1.248 425 c CA 0.735 57.049 56.329 -0.026 0.000 1.742 425 c CB -0.885 41.601 42.510 -0.039 0.000 2.017 425 c HN 0.567 nan 8.230 nan 0.000 0.481 426 V N 0.947 120.857 119.914 -0.006 0.000 2.626 426 V HA -0.123 4.030 4.120 0.055 0.000 0.252 426 V C 2.105 178.205 176.094 0.009 0.000 1.067 426 V CA 1.875 64.181 62.300 0.009 0.000 1.081 426 V CB -0.563 31.273 31.823 0.022 0.000 0.686 426 V HN 0.596 nan 8.190 nan 0.000 0.468 427 L N -1.106 120.116 121.223 -0.002 0.000 2.556 427 L HA 0.204 4.577 4.340 0.055 0.000 0.226 427 L C 1.442 178.287 176.870 -0.040 0.000 1.089 427 L CA 0.079 54.913 54.840 -0.010 0.000 0.864 427 L CB -0.059 41.997 42.059 -0.005 0.000 1.067 427 L HN 0.133 nan 8.230 nan 0.000 0.477 428 R N 2.148 122.618 120.500 -0.049 0.000 2.537 428 R HA 0.158 4.531 4.340 0.055 0.000 0.280 428 R C -2.261 173.978 176.300 -0.101 0.000 1.058 428 R CA -1.440 54.603 56.100 -0.096 0.000 1.057 428 R CB 0.532 30.797 30.300 -0.059 0.000 0.973 428 R HN -0.134 nan 8.270 nan 0.000 0.438 429 P HA 0.010 nan 4.420 nan 0.000 0.270 429 P C -0.809 176.452 177.300 -0.065 0.000 1.223 429 P CA -0.046 62.984 63.100 -0.117 0.000 0.785 429 P CB 0.612 32.204 31.700 -0.180 0.000 0.923 430 T N -2.329 112.209 114.554 -0.026 0.000 2.889 430 T HA 0.244 4.627 4.350 0.055 0.000 0.291 430 T C 0.868 175.548 174.700 -0.035 0.000 0.995 430 T CA -0.406 61.689 62.100 -0.009 0.000 1.092 430 T CB 1.063 69.957 68.868 0.044 0.000 0.954 430 T HN 0.328 nan 8.240 nan 0.000 0.506 431 E N 1.636 121.817 120.200 -0.032 0.000 2.299 431 E HA 0.347 4.730 4.350 0.055 0.000 0.193 431 E C 1.136 177.694 176.600 -0.071 0.000 0.998 431 E CA 0.802 57.174 56.400 -0.047 0.000 0.851 431 E CB -0.311 29.362 29.700 -0.045 0.000 0.795 431 E HN 1.182 nan 8.360 nan 0.000 0.492 432 G N -0.372 108.393 108.800 -0.057 0.000 2.756 432 G HA2 -0.228 3.765 3.960 0.055 0.000 0.678 432 G HA3 -0.228 3.765 3.960 0.055 0.000 0.678 432 G C -0.911 173.958 174.900 -0.051 0.000 1.349 432 G CA -0.337 44.690 45.100 -0.121 0.000 0.847 432 G HN 0.238 nan 8.290 nan 0.000 0.548 433 Y N -2.339 117.881 120.300 -0.134 0.000 2.576 433 Y HA 0.805 5.385 4.550 0.050 0.000 0.346 433 Y C -0.064 175.737 175.900 -0.164 0.000 1.018 433 Y CA -1.976 56.032 58.100 -0.153 0.000 1.050 433 Y CB 1.268 39.633 38.460 -0.157 0.000 1.280 433 Y HN 0.593 nan 8.280 nan 0.000 0.474 434 L N 3.255 124.502 121.223 0.040 0.000 2.265 434 L HA 0.692 5.065 4.340 0.055 0.000 0.288 434 L C 0.203 177.133 176.870 0.100 0.000 1.058 434 L CA -1.012 53.792 54.840 -0.059 0.000 0.809 434 L CB 1.118 43.097 42.059 -0.133 0.000 1.179 434 L HN 0.909 nan 8.230 nan 0.000 0.429 435 A N 4.548 127.421 122.820 0.088 0.000 2.320 435 A HA 0.640 4.993 4.320 0.055 0.000 0.287 435 A C -0.121 177.575 177.584 0.186 0.000 1.181 435 A CA -0.412 51.732 52.037 0.178 0.000 0.831 435 A CB 0.716 19.798 19.000 0.138 0.000 1.102 435 A HN 0.587 nan 8.150 nan 0.000 0.513 436 V N -0.949 119.090 119.914 0.210 0.000 3.102 436 V HA 0.960 5.113 4.120 0.055 0.000 0.312 436 V C -0.070 176.177 176.094 0.255 0.000 1.135 436 V CA -0.559 61.863 62.300 0.203 0.000 1.022 436 V CB 1.537 33.452 31.823 0.153 0.000 1.056 436 V HN 1.624 nan 8.190 nan 0.000 0.436 437 A N 2.001 124.967 122.820 0.243 0.000 2.304 437 A HA 0.879 5.232 4.320 0.055 0.000 0.314 437 A C -0.639 177.011 177.584 0.109 0.000 1.187 437 A CA -0.612 51.548 52.037 0.205 0.000 0.810 437 A CB 1.243 20.489 19.000 0.411 0.000 1.183 437 A HN 1.387 nan 8.150 nan 0.000 0.487 438 V N 2.673 122.604 119.914 0.027 0.000 2.715 438 V HA 0.784 4.937 4.120 0.055 0.000 0.310 438 V C 0.207 176.347 176.094 0.077 0.000 1.054 438 V CA -0.443 61.914 62.300 0.094 0.000 0.928 438 V CB 1.311 33.217 31.823 0.137 0.000 1.007 438 V HN 1.243 nan 8.190 nan 0.000 0.437 439 V N 0.123 120.134 119.914 0.163 0.000 3.182 439 V HA 0.734 4.887 4.120 0.055 0.000 0.308 439 V C -0.913 175.295 176.094 0.191 0.000 1.240 439 V CA -1.164 61.211 62.300 0.126 0.000 1.063 439 V CB 2.325 34.186 31.823 0.064 0.000 1.076 439 V HN 0.653 nan 8.190 nan 0.000 0.446 440 K N 1.092 121.525 120.400 0.054 0.000 2.218 440 K HA 0.366 4.719 4.320 0.055 0.000 0.276 440 K C 0.692 177.240 176.600 -0.086 0.000 1.022 440 K CA -0.262 55.964 56.287 -0.102 0.000 0.946 440 K CB 1.700 34.115 32.500 -0.141 0.000 1.000 440 K HN 0.865 nan 8.250 nan 0.000 0.468 441 K N 1.885 122.196 120.400 -0.148 0.000 2.057 441 K HA -0.111 4.242 4.320 0.055 0.000 0.206 441 K C 1.567 178.123 176.600 -0.074 0.000 1.050 441 K CA 1.432 57.667 56.287 -0.086 0.000 0.935 441 K CB -0.024 32.414 32.500 -0.104 0.000 0.715 441 K HN 0.631 nan 8.250 nan 0.000 0.439 442 A N 1.301 124.059 122.820 -0.103 0.000 2.186 442 A HA -0.136 4.217 4.320 0.055 0.000 0.219 442 A C 1.173 178.725 177.584 -0.054 0.000 1.159 442 A CA 1.045 53.035 52.037 -0.078 0.000 0.680 442 A CB -0.403 18.542 19.000 -0.092 0.000 0.787 442 A HN 0.307 nan 8.150 nan 0.000 0.467 443 N N 1.434 120.104 118.700 -0.049 0.000 3.331 443 N HA 0.100 4.873 4.740 0.055 0.000 0.303 443 N C -0.734 174.769 175.510 -0.012 0.000 1.326 443 N CA -0.019 53.014 53.050 -0.029 0.000 1.207 443 N CB -0.199 38.272 38.487 -0.026 0.000 1.477 443 N HN 0.557 nan 8.380 nan 0.000 0.541 444 E N -0.908 119.284 120.200 -0.013 0.000 2.436 444 E HA 0.159 4.542 4.350 0.055 0.000 0.262 444 E C 1.098 177.701 176.600 0.006 0.000 1.063 444 E CA 0.654 57.053 56.400 -0.003 0.000 0.944 444 E CB 0.411 30.107 29.700 -0.006 0.000 0.950 444 E HN 0.463 nan 8.360 nan 0.000 0.444 445 G N 1.403 110.212 108.800 0.015 0.000 2.212 445 G HA2 -0.291 3.702 3.960 0.055 0.000 0.266 445 G HA3 -0.291 3.702 3.960 0.055 0.000 0.266 445 G C -0.074 174.844 174.900 0.029 0.000 0.978 445 G CA 0.271 45.383 45.100 0.020 0.000 0.632 445 G HN 0.366 nan 8.290 nan 0.000 0.537 446 L N 2.867 124.109 121.223 0.032 0.000 2.278 446 L HA 0.728 5.101 4.340 0.055 0.000 0.287 446 L C 0.798 177.713 176.870 0.076 0.000 1.072 446 L CA 0.434 55.301 54.840 0.044 0.000 0.819 446 L CB 0.583 42.663 42.059 0.034 0.000 1.176 446 L HN 0.576 nan 8.230 nan 0.000 0.435 447 T N 0.927 115.539 114.554 0.096 0.000 2.773 447 T HA 0.199 4.582 4.350 0.055 0.000 0.278 447 T C 0.706 175.533 174.700 0.212 0.000 1.011 447 T CA -0.548 61.645 62.100 0.155 0.000 1.014 447 T CB 0.421 69.375 68.868 0.144 0.000 1.293 447 T HN 0.674 nan 8.240 nan 0.000 0.554 448 W N 1.173 122.533 121.300 0.100 0.000 2.374 448 W HA -0.085 4.601 4.660 0.044 0.000 0.288 448 W C 1.007 177.609 176.519 0.138 0.000 1.218 448 W CA 1.445 58.870 57.345 0.134 0.000 1.245 448 W CB -0.446 29.079 29.460 0.108 0.000 1.126 448 W HN 0.783 nan 8.180 nan 0.000 0.545 449 N N -0.137 118.674 118.700 0.185 0.000 2.521 449 N HA -0.102 4.671 4.740 0.055 0.000 0.188 449 N C 0.758 176.276 175.510 0.014 0.000 1.146 449 N CA 0.905 54.009 53.050 0.090 0.000 0.893 449 N CB 0.036 38.603 38.487 0.134 0.000 0.975 449 N HN -0.037 nan 8.380 nan 0.000 0.451 450 S N -0.715 114.986 115.700 0.002 0.000 2.902 450 S HA 0.273 4.776 4.470 0.055 0.000 0.250 450 S C 0.771 175.348 174.600 -0.039 0.000 1.046 450 S CA -0.521 57.665 58.200 -0.023 0.000 1.069 450 S CB -0.306 62.896 63.200 0.004 0.000 0.967 450 S HN 0.135 nan 8.310 nan 0.000 0.530 451 L N 0.574 121.761 121.223 -0.060 0.000 2.418 451 L HA 0.261 4.634 4.340 0.055 0.000 0.218 451 L C 1.356 178.117 176.870 -0.181 0.000 1.125 451 L CA 0.368 55.223 54.840 0.025 0.000 0.835 451 L CB -0.087 42.044 42.059 0.119 0.000 0.953 451 L HN 0.342 nan 8.230 nan 0.000 0.454 452 K N 0.996 121.086 120.400 -0.517 0.000 2.489 452 K HA -0.100 4.253 4.320 0.055 0.000 0.278 452 K C -0.012 176.318 176.600 -0.450 0.000 1.000 452 K CA 0.343 56.052 56.287 -0.963 0.000 1.012 452 K CB 0.377 32.390 32.500 -0.811 0.000 0.903 452 K HN 0.063 nan 8.250 nan 0.000 0.485 453 D N 1.086 121.240 120.400 -0.410 0.000 3.076 453 D HA -0.170 4.503 4.640 0.055 0.000 0.218 453 D C -0.338 175.972 176.300 0.017 0.000 1.156 453 D CA 1.159 55.081 54.000 -0.131 0.000 0.921 453 D CB -0.351 40.372 40.800 -0.127 0.000 1.113 453 D HN 0.447 nan 8.370 nan 0.000 0.418 454 K N 0.246 120.726 120.400 0.135 0.000 2.399 454 K HA 0.466 4.819 4.320 0.055 0.000 0.247 454 K C 0.780 177.516 176.600 0.226 0.000 1.036 454 K CA -0.330 56.059 56.287 0.170 0.000 0.977 454 K CB 0.807 33.412 32.500 0.176 0.000 1.272 454 K HN -0.030 nan 8.250 nan 0.000 0.501 455 K N 1.078 121.505 120.400 0.046 0.000 2.307 455 K HA 0.265 4.618 4.320 0.055 0.000 0.263 455 K C -0.428 176.007 176.600 -0.275 0.000 0.973 455 K CA -0.423 55.827 56.287 -0.062 0.000 0.846 455 K CB 1.495 33.967 32.500 -0.047 0.000 1.100 455 K HN 0.640 nan 8.250 nan 0.000 0.438 456 S N 0.684 116.099 115.700 -0.475 0.000 2.578 456 S HA 0.537 5.040 4.470 0.055 0.000 0.301 456 S C -0.322 174.059 174.600 -0.366 0.000 1.091 456 S CA -0.814 56.997 58.200 -0.648 0.000 1.032 456 S CB 1.085 63.552 63.200 -1.221 0.000 1.064 456 S HN 0.598 nan 8.310 nan 0.000 0.508 457 c N 3.426 121.759 118.600 -0.446 0.000 2.322 457 c HA 0.616 5.219 4.570 0.055 0.000 0.324 457 c C -0.174 173.792 174.090 -0.207 0.000 1.249 457 c CA -0.638 55.548 56.329 -0.237 0.000 1.453 457 c CB -0.770 41.593 42.510 -0.245 0.000 2.145 457 c HN 0.880 nan 8.230 nan 0.000 0.466 458 H N 1.259 120.432 119.070 0.172 0.000 2.529 458 H HA 0.265 4.856 4.556 0.059 0.000 0.348 458 H C 1.042 176.454 175.328 0.139 0.000 1.152 458 H CA -0.056 56.153 56.048 0.269 0.000 1.202 458 H CB 1.908 31.895 29.762 0.375 0.000 1.562 458 H HN 0.696 nan 8.280 nan 0.000 0.515 459 T N 0.103 114.775 114.554 0.196 0.000 2.746 459 T HA 0.137 4.520 4.350 0.055 0.000 0.267 459 T C 0.821 175.453 174.700 -0.115 0.000 1.039 459 T CA 0.758 62.825 62.100 -0.055 0.000 1.142 459 T CB 0.167 68.915 68.868 -0.199 0.000 0.866 459 T HN 0.754 nan 8.240 nan 0.000 0.444 460 A N -0.411 122.428 122.820 0.032 0.000 2.592 460 A HA 0.525 4.878 4.320 0.055 0.000 0.300 460 A C -0.645 176.903 177.584 -0.059 0.000 0.994 460 A CA -0.839 51.222 52.037 0.040 0.000 0.707 460 A CB 0.480 19.551 19.000 0.118 0.000 1.273 460 A HN 0.310 nan 8.150 nan 0.000 0.413 461 V N 2.420 122.168 119.914 -0.277 0.000 2.901 461 V HA 0.229 4.382 4.120 0.055 0.000 0.307 461 V C 1.048 176.843 176.094 -0.497 0.000 1.084 461 V CA 1.947 63.762 62.300 -0.808 0.000 1.184 461 V CB 0.508 31.794 31.823 -0.895 0.000 0.941 461 V HN 1.131 nan 8.190 nan 0.000 0.493 462 D N 0.905 120.957 120.400 -0.580 0.000 2.946 462 D HA -0.153 4.520 4.640 0.055 0.000 0.202 462 D C 0.595 176.716 176.300 -0.298 0.000 1.068 462 D CA 1.249 55.085 54.000 -0.273 0.000 1.011 462 D CB -0.483 40.171 40.800 -0.243 0.000 1.105 462 D HN 0.695 nan 8.370 nan 0.000 0.425 463 R N -0.178 120.211 120.500 -0.186 0.000 2.549 463 R HA 0.460 4.833 4.340 0.055 0.000 0.267 463 R C 1.610 177.960 176.300 0.083 0.000 1.045 463 R CA -0.052 55.951 56.100 -0.163 0.000 1.115 463 R CB 0.625 30.842 30.300 -0.138 0.000 1.121 463 R HN -0.088 nan 8.270 nan 0.000 0.543 464 T N 0.909 115.551 114.554 0.146 0.000 2.614 464 T HA -0.188 4.195 4.350 0.055 0.000 0.263 464 T C 1.709 176.533 174.700 0.206 0.000 1.055 464 T CA 1.861 64.089 62.100 0.213 0.000 1.162 464 T CB -0.164 68.790 68.868 0.144 0.000 0.863 464 T HN 0.728 nan 8.240 nan 0.000 0.414 465 A N 0.896 123.894 122.820 0.296 0.000 1.975 465 A HA 0.345 4.698 4.320 0.055 0.000 0.215 465 A C 2.520 180.284 177.584 0.301 0.000 1.170 465 A CA 1.369 53.595 52.037 0.315 0.000 0.656 465 A CB -0.948 18.337 19.000 0.475 0.000 0.821 465 A HN 0.511 nan 8.150 nan 0.000 0.449 466 G N -2.468 106.503 108.800 0.284 0.000 2.464 466 G HA2 -0.038 3.955 3.960 0.055 0.000 0.217 466 G HA3 -0.038 3.955 3.960 0.055 0.000 0.217 466 G C 1.249 176.408 174.900 0.432 0.000 1.138 466 G CA 0.922 46.230 45.100 0.346 0.000 0.793 466 G HN 0.604 nan 8.290 nan 0.000 0.539 467 W N -0.196 121.128 121.300 0.040 0.000 4.712 467 W HA 0.061 4.756 4.660 0.058 0.000 0.191 467 W C 1.595 178.035 176.519 -0.133 0.000 1.193 467 W CA 0.216 57.514 57.345 -0.078 0.000 2.258 467 W CB -0.332 29.045 29.460 -0.138 0.000 0.953 467 W HN 0.057 nan 8.180 nan 0.000 0.923 468 N N 1.768 120.528 118.700 0.099 0.000 2.036 468 N HA -0.237 4.536 4.740 0.055 0.000 0.199 468 N C 1.379 176.837 175.510 -0.086 0.000 1.036 468 N CA 2.745 55.787 53.050 -0.014 0.000 0.870 468 N CB -0.930 37.630 38.487 0.122 0.000 1.055 468 N HN 0.106 nan 8.380 nan 0.000 0.436 469 I N 1.541 122.112 120.570 0.002 0.000 2.113 469 I HA -0.154 4.049 4.170 0.055 0.000 0.238 469 I C -0.739 175.311 176.117 -0.112 0.000 1.070 469 I CA 1.271 62.560 61.300 -0.018 0.000 1.332 469 I CB -1.546 36.472 38.000 0.031 0.000 1.044 469 I HN 0.192 nan 8.210 nan 0.000 0.402 470 P HA -0.192 nan 4.420 nan 0.000 0.214 470 P C 1.783 178.873 177.300 -0.349 0.000 1.163 470 P CA 1.858 64.783 63.100 -0.291 0.000 0.883 470 P CB -0.152 30.993 31.700 -0.925 0.000 0.788 471 M N -0.838 118.408 119.600 -0.590 0.000 2.296 471 M HA 0.016 4.529 4.480 0.055 0.000 0.265 471 M C 2.423 178.451 176.300 -0.453 0.000 1.064 471 M CA 1.482 56.355 55.300 -0.711 0.000 1.109 471 M CB -2.274 29.509 32.600 -1.362 0.000 1.396 471 M HN 0.008 nan 8.290 nan 0.000 0.430 472 G N 0.671 109.272 108.800 -0.331 0.000 2.414 472 G HA2 -0.137 3.856 3.960 0.055 0.000 0.215 472 G HA3 -0.137 3.856 3.960 0.055 0.000 0.215 472 G C 1.669 176.495 174.900 -0.123 0.000 1.188 472 G CA 0.443 45.428 45.100 -0.192 0.000 0.783 472 G HN 0.421 nan 8.290 nan 0.000 0.537 473 L N 0.135 121.310 121.223 -0.079 0.000 2.046 473 L HA 0.006 4.379 4.340 0.055 0.000 0.208 473 L C 2.826 179.710 176.870 0.024 0.000 1.077 473 L CA 0.670 55.519 54.840 0.016 0.000 0.747 473 L CB -0.374 41.743 42.059 0.097 0.000 0.896 473 L HN 0.164 nan 8.230 nan 0.000 0.432 474 I N -0.957 119.552 120.570 -0.101 0.000 2.361 474 I HA -0.240 3.963 4.170 0.055 0.000 0.251 474 I C 2.390 178.348 176.117 -0.264 0.000 1.133 474 I CA 0.848 61.949 61.300 -0.331 0.000 1.413 474 I CB -0.140 37.399 38.000 -0.768 0.000 1.073 474 I HN 0.027 nan 8.210 nan 0.000 0.424 475 V N 0.920 120.727 119.914 -0.177 0.000 2.270 475 V HA -0.244 3.909 4.120 0.055 0.000 0.245 475 V C 2.147 178.214 176.094 -0.044 0.000 1.043 475 V CA 1.862 64.115 62.300 -0.078 0.000 1.014 475 V CB -0.744 31.069 31.823 -0.017 0.000 0.645 475 V HN 0.415 nan 8.190 nan 0.000 0.447 476 N N 0.157 118.834 118.700 -0.038 0.000 2.069 476 N HA -0.206 4.567 4.740 0.055 0.000 0.191 476 N C 1.927 177.439 175.510 0.003 0.000 1.031 476 N CA 1.572 54.614 53.050 -0.014 0.000 0.852 476 N CB -0.386 38.094 38.487 -0.011 0.000 1.018 476 N HN 0.557 nan 8.380 nan 0.000 0.423 477 Q N -0.733 119.076 119.800 0.014 0.000 2.124 477 Q HA -0.088 4.285 4.340 0.055 0.000 0.202 477 Q C 1.714 177.733 176.000 0.031 0.000 0.977 477 Q CA 1.795 57.626 55.803 0.046 0.000 0.850 477 Q CB -0.131 28.672 28.738 0.108 0.000 0.901 477 Q HN 0.611 nan 8.270 nan 0.000 0.429 478 T N -4.127 110.428 114.554 0.003 0.000 3.065 478 T HA 0.202 4.585 4.350 0.055 0.000 0.252 478 T C 1.297 176.006 174.700 0.015 0.000 1.099 478 T CA 0.387 62.501 62.100 0.023 0.000 1.063 478 T CB 0.320 69.212 68.868 0.039 0.000 0.948 478 T HN 0.391 nan 8.240 nan 0.000 0.506 479 G N 0.843 109.646 108.800 0.005 0.000 2.305 479 G HA2 -0.180 3.813 3.960 0.055 0.000 0.287 479 G HA3 -0.180 3.813 3.960 0.055 0.000 0.287 479 G C 0.002 174.904 174.900 0.003 0.000 1.036 479 G CA 0.470 45.573 45.100 0.005 0.000 0.887 479 G HN 1.163 nan 8.290 nan 0.000 0.505 480 S N -2.186 113.515 115.700 0.001 0.000 2.540 480 S HA 0.479 4.982 4.470 0.055 0.000 0.275 480 S C 0.892 175.489 174.600 -0.006 0.000 1.123 480 S CA 0.085 58.282 58.200 -0.004 0.000 0.907 480 S CB 1.208 64.409 63.200 0.003 0.000 1.081 480 S HN 0.630 nan 8.310 nan 0.000 0.476 481 c N 3.507 122.086 118.600 -0.035 0.000 2.626 481 c HA 0.395 4.998 4.570 0.055 0.000 0.266 481 c C 2.000 175.933 174.090 -0.262 0.000 1.317 481 c CA 0.462 56.743 56.329 -0.078 0.000 1.716 481 c CB -1.693 40.764 42.510 -0.088 0.000 1.819 481 c HN 0.880 nan 8.230 nan 0.000 0.578 482 A N 0.975 123.700 122.820 -0.158 0.000 2.478 482 A HA 0.184 4.537 4.320 0.055 0.000 0.239 482 A C 1.111 178.635 177.584 -0.100 0.000 1.480 482 A CA -0.176 51.758 52.037 -0.172 0.000 1.308 482 A CB -1.272 17.689 19.000 -0.065 0.000 0.899 482 A HN 0.776 nan 8.150 nan 0.000 0.600 483 F N -0.373 119.580 119.950 0.004 0.000 2.664 483 F HA -0.089 4.472 4.527 0.056 0.000 0.297 483 F C 1.392 177.241 175.800 0.083 0.000 1.164 483 F CA 0.548 58.532 58.000 -0.027 0.000 1.472 483 F CB -0.196 38.715 39.000 -0.149 0.000 1.108 483 F HN 0.440 nan 8.300 nan 0.000 0.596 484 D N 0.616 121.109 120.400 0.156 0.000 2.348 484 D HA -0.094 4.579 4.640 0.055 0.000 0.211 484 D C 0.944 177.360 176.300 0.193 0.000 0.998 484 D CA 0.451 54.604 54.000 0.254 0.000 0.873 484 D CB -0.383 40.481 40.800 0.107 0.000 0.925 484 D HN 0.570 nan 8.370 nan 0.000 0.524 485 E N -1.025 119.257 120.200 0.136 0.000 2.538 485 E HA 0.119 4.502 4.350 0.055 0.000 0.207 485 E C 0.640 177.297 176.600 0.094 0.000 1.002 485 E CA -0.438 56.021 56.400 0.099 0.000 0.952 485 E CB 0.160 29.883 29.700 0.038 0.000 1.031 485 E HN 0.096 nan 8.360 nan 0.000 0.476 486 F N 0.646 120.564 119.950 -0.053 0.000 2.098 486 F HA 0.052 4.608 4.527 0.049 0.000 0.294 486 F C 0.495 176.122 175.800 -0.289 0.000 1.107 486 F CA 0.924 58.779 58.000 -0.242 0.000 1.234 486 F CB 0.292 39.032 39.000 -0.434 0.000 1.002 486 F HN -0.180 nan 8.300 nan 0.000 0.472 487 F N 0.029 120.108 119.950 0.214 0.000 2.380 487 F HA 0.223 4.779 4.527 0.048 0.000 0.321 487 F C 1.799 177.636 175.800 0.061 0.000 1.103 487 F CA -0.126 57.939 58.000 0.109 0.000 1.067 487 F CB 0.749 39.899 39.000 0.251 0.000 1.265 487 F HN -0.120 nan 8.300 nan 0.000 0.517 488 S N -0.444 115.405 115.700 0.248 0.000 2.362 488 S HA 0.104 4.607 4.470 0.055 0.000 0.221 488 S C 0.156 174.851 174.600 0.158 0.000 1.032 488 S CA 0.362 58.644 58.200 0.137 0.000 0.973 488 S CB -0.127 63.122 63.200 0.082 0.000 0.849 488 S HN 0.690 nan 8.310 nan 0.000 0.465 489 Q N -0.515 119.392 119.800 0.178 0.000 2.462 489 Q HA 0.745 5.118 4.340 0.055 0.000 0.285 489 Q C -1.625 174.464 176.000 0.148 0.000 1.035 489 Q CA -0.605 55.286 55.803 0.148 0.000 0.799 489 Q CB 2.543 31.335 28.738 0.090 0.000 1.452 489 Q HN 0.289 nan 8.270 nan 0.000 0.404 490 S N -0.142 115.652 115.700 0.156 0.000 2.643 490 S HA 0.516 5.019 4.470 0.055 0.000 0.270 490 S C -1.740 172.963 174.600 0.171 0.000 1.166 490 S CA -0.639 57.659 58.200 0.163 0.000 0.815 490 S CB 1.699 65.088 63.200 0.315 0.000 1.139 490 S HN 0.712 nan 8.310 nan 0.000 0.472 491 c N 2.338 121.055 118.600 0.196 0.000 2.437 491 c HA 0.817 5.420 4.570 0.055 0.000 0.307 491 c C -0.140 174.112 174.090 0.270 0.000 1.093 491 c CA -0.194 56.253 56.329 0.197 0.000 1.463 491 c CB -1.366 41.249 42.510 0.174 0.000 1.926 491 c HN 0.891 nan 8.230 nan 0.000 0.420 492 A N 7.379 130.338 122.820 0.231 0.000 2.802 492 A HA 0.656 5.009 4.320 0.055 0.000 0.344 492 A C -2.699 174.927 177.584 0.071 0.000 1.215 492 A CA -1.180 50.963 52.037 0.177 0.000 0.821 492 A CB 0.105 19.159 19.000 0.090 0.000 1.099 492 A HN 0.687 nan 8.150 nan 0.000 0.479 493 P HA 0.191 nan 4.420 nan 0.000 0.261 493 P C 1.220 178.550 177.300 0.050 0.000 1.173 493 P CA 2.305 65.487 63.100 0.136 0.000 0.760 493 P CB 0.685 32.569 31.700 0.306 0.000 0.783 494 G N 1.346 110.159 108.800 0.023 0.000 2.218 494 G HA2 -0.087 3.906 3.960 0.055 0.000 0.216 494 G HA3 -0.087 3.906 3.960 0.055 0.000 0.216 494 G C 0.399 175.261 174.900 -0.064 0.000 0.994 494 G CA 0.013 45.100 45.100 -0.021 0.000 0.637 494 G HN 0.831 nan 8.290 nan 0.000 0.505 495 A N 0.017 122.796 122.820 -0.068 0.000 2.240 495 A HA 0.614 4.967 4.320 0.055 0.000 0.292 495 A C 0.254 177.842 177.584 0.007 0.000 1.121 495 A CA 0.494 52.503 52.037 -0.047 0.000 0.851 495 A CB 0.292 19.272 19.000 -0.034 0.000 1.167 495 A HN 0.488 nan 8.150 nan 0.000 0.503 496 D N -0.058 120.359 120.400 0.028 0.000 2.472 496 D HA 0.151 4.824 4.640 0.055 0.000 0.248 496 D C -1.652 174.672 176.300 0.041 0.000 1.174 496 D CA -1.309 52.711 54.000 0.034 0.000 0.883 496 D CB 0.769 41.593 40.800 0.041 0.000 1.149 496 D HN 0.058 nan 8.370 nan 0.000 0.488 497 P HA -0.177 nan 4.420 nan 0.000 0.217 497 P C 0.633 177.959 177.300 0.042 0.000 1.148 497 P CA 1.611 64.733 63.100 0.037 0.000 0.828 497 P CB 0.031 31.746 31.700 0.026 0.000 0.783 498 K N -0.986 119.438 120.400 0.039 0.000 2.397 498 K HA 0.183 4.536 4.320 0.055 0.000 0.202 498 K C 0.326 176.956 176.600 0.049 0.000 1.022 498 K CA -0.063 56.248 56.287 0.040 0.000 1.141 498 K CB 0.061 32.580 32.500 0.031 0.000 0.857 498 K HN 0.093 nan 8.250 nan 0.000 0.514 499 S N 0.300 116.036 115.700 0.059 0.000 2.713 499 S HA 0.336 4.839 4.470 0.055 0.000 0.283 499 S C 0.887 175.542 174.600 0.091 0.000 1.161 499 S CA -0.864 57.379 58.200 0.073 0.000 0.999 499 S CB 1.964 65.213 63.200 0.081 0.000 1.039 499 S HN 0.226 nan 8.310 nan 0.000 0.548 500 R N -0.159 120.405 120.500 0.106 0.000 2.127 500 R HA 0.045 4.418 4.340 0.055 0.000 0.238 500 R C 1.821 178.216 176.300 0.159 0.000 1.134 500 R CA 1.425 57.601 56.100 0.126 0.000 0.975 500 R CB -0.872 29.511 30.300 0.137 0.000 0.865 500 R HN 0.632 nan 8.270 nan 0.000 0.447 501 L N -0.718 120.612 121.223 0.179 0.000 2.450 501 L HA -0.193 4.180 4.340 0.055 0.000 0.224 501 L C 1.450 178.417 176.870 0.161 0.000 1.149 501 L CA 0.547 55.511 54.840 0.206 0.000 0.816 501 L CB -0.024 42.164 42.059 0.215 0.000 0.932 501 L HN 0.335 nan 8.230 nan 0.000 0.449 502 c N -1.736 116.940 118.600 0.127 0.000 3.392 502 c HA 0.322 4.925 4.570 0.055 0.000 0.301 502 c C 2.723 176.877 174.090 0.106 0.000 1.354 502 c CA -0.190 56.205 56.329 0.111 0.000 1.732 502 c CB -0.259 42.301 42.510 0.083 0.000 2.269 502 c HN 0.554 nan 8.230 nan 0.000 0.673 503 A N 1.248 124.130 122.820 0.104 0.000 1.927 503 A HA -0.194 4.159 4.320 0.055 0.000 0.220 503 A C 1.877 179.516 177.584 0.091 0.000 1.185 503 A CA 1.790 53.881 52.037 0.089 0.000 0.639 503 A CB -0.505 18.547 19.000 0.087 0.000 0.820 503 A HN 0.637 nan 8.150 nan 0.000 0.451 504 L N -0.829 120.456 121.223 0.103 0.000 2.509 504 L HA 0.023 4.396 4.340 0.055 0.000 0.222 504 L C 0.492 177.481 176.870 0.198 0.000 1.123 504 L CA -0.603 54.301 54.840 0.106 0.000 0.856 504 L CB -0.383 41.700 42.059 0.041 0.000 0.985 504 L HN 0.303 nan 8.230 nan 0.000 0.456 505 c N 0.867 119.585 118.600 0.197 0.000 2.662 505 c HA 0.247 4.850 4.570 0.055 0.000 0.420 505 c C 1.691 175.865 174.090 0.140 0.000 1.314 505 c CA -0.084 56.386 56.329 0.234 0.000 1.963 505 c CB 0.668 43.273 42.510 0.158 0.000 2.686 505 c HN 0.522 nan 8.230 nan 0.000 0.609 506 A N 2.459 125.296 122.820 0.029 0.000 2.390 506 A HA 0.528 4.881 4.320 0.055 0.000 0.232 506 A C 1.415 178.942 177.584 -0.095 0.000 1.233 506 A CA 0.944 52.939 52.037 -0.071 0.000 0.907 506 A CB -0.723 18.146 19.000 -0.219 0.000 0.967 506 A HN 1.859 nan 8.150 nan 0.000 0.512 507 G N 1.118 109.874 108.800 -0.073 0.000 2.565 507 G HA2 -0.349 3.644 3.960 0.055 0.000 0.295 507 G HA3 -0.349 3.644 3.960 0.055 0.000 0.295 507 G C 0.283 175.126 174.900 -0.093 0.000 1.165 507 G CA 0.962 46.027 45.100 -0.058 0.000 0.977 507 G HN 0.997 nan 8.290 nan 0.000 0.546 508 D N -0.534 119.824 120.400 -0.070 0.000 2.489 508 D HA 0.379 5.052 4.640 0.055 0.000 0.232 508 D C 1.284 177.545 176.300 -0.066 0.000 1.230 508 D CA 0.816 54.775 54.000 -0.069 0.000 1.101 508 D CB -0.381 40.392 40.800 -0.045 0.000 1.198 508 D HN 0.506 nan 8.370 nan 0.000 0.611 509 D N -1.252 119.122 120.400 -0.044 0.000 2.355 509 D HA -0.063 4.610 4.640 0.055 0.000 0.206 509 D C 1.266 177.553 176.300 -0.022 0.000 1.010 509 D CA 0.693 54.674 54.000 -0.032 0.000 0.875 509 D CB 0.178 40.965 40.800 -0.022 0.000 0.966 509 D HN 0.444 nan 8.370 nan 0.000 0.512 510 Q N -0.645 119.142 119.800 -0.022 0.000 2.378 510 Q HA 0.300 4.673 4.340 0.055 0.000 0.216 510 Q C 0.979 176.968 176.000 -0.018 0.000 0.892 510 Q CA 0.581 56.375 55.803 -0.016 0.000 0.931 510 Q CB 1.258 29.989 28.738 -0.012 0.000 1.086 510 Q HN 0.420 nan 8.270 nan 0.000 0.528 511 G N 0.440 109.224 108.800 -0.026 0.000 2.184 511 G HA2 -0.186 3.807 3.960 0.055 0.000 0.206 511 G HA3 -0.186 3.807 3.960 0.055 0.000 0.206 511 G C -0.012 174.877 174.900 -0.018 0.000 0.995 511 G CA -0.456 44.630 45.100 -0.023 0.000 0.651 511 G HN 0.140 nan 8.290 nan 0.000 0.511 512 L N 0.387 121.598 121.223 -0.020 0.000 2.418 512 L HA 0.530 4.903 4.340 0.055 0.000 0.265 512 L C 0.859 177.716 176.870 -0.022 0.000 1.143 512 L CA 0.143 54.973 54.840 -0.017 0.000 0.809 512 L CB 0.552 42.601 42.059 -0.017 0.000 1.124 512 L HN 0.095 nan 8.230 nan 0.000 0.456 513 D N -0.008 120.380 120.400 -0.019 0.000 3.017 513 D HA -0.168 4.505 4.640 0.055 0.000 0.220 513 D C 0.246 176.536 176.300 -0.017 0.000 1.141 513 D CA 0.909 54.895 54.000 -0.023 0.000 0.848 513 D CB -0.731 40.048 40.800 -0.036 0.000 1.102 513 D HN 0.527 nan 8.370 nan 0.000 0.427 514 K N -0.069 120.327 120.400 -0.006 0.000 2.453 514 K HA 0.198 4.551 4.320 0.055 0.000 0.280 514 K C 0.800 177.413 176.600 0.022 0.000 1.045 514 K CA 0.677 56.968 56.287 0.008 0.000 1.059 514 K CB 0.177 32.686 32.500 0.016 0.000 0.901 514 K HN 0.447 nan 8.250 nan 0.000 0.475 515 c N 2.593 121.217 118.600 0.040 0.000 4.617 515 c HA -0.173 4.430 4.570 0.055 0.000 0.260 515 c C 0.386 174.503 174.090 0.045 0.000 1.288 515 c CA 0.277 56.643 56.329 0.061 0.000 1.668 515 c CB -2.575 39.970 42.510 0.058 0.000 1.518 515 c HN 0.710 nan 8.230 nan 0.000 0.708 516 V N -0.448 119.472 119.914 0.009 0.000 2.715 516 V HA 0.398 4.551 4.120 0.055 0.000 0.299 516 V C -0.855 175.210 176.094 -0.048 0.000 1.054 516 V CA -0.551 61.731 62.300 -0.029 0.000 1.077 516 V CB 0.508 32.290 31.823 -0.068 0.000 0.972 516 V HN 0.403 nan 8.190 nan 0.000 0.484 517 P HA 0.179 nan 4.420 nan 0.000 0.228 517 P C -0.857 176.083 177.300 -0.600 0.000 1.748 517 P CA 0.155 63.228 63.100 -0.045 0.000 0.909 517 P CB -0.589 31.177 31.700 0.110 0.000 1.882 518 N N -1.985 116.165 118.700 -0.916 0.000 2.494 518 N HA 0.099 4.872 4.740 0.055 0.000 0.270 518 N C 0.404 175.360 175.510 -0.923 0.000 1.285 518 N CA -0.898 51.507 53.050 -1.076 0.000 0.812 518 N CB 0.390 38.618 38.487 -0.431 0.000 1.557 518 N HN -0.187 nan 8.380 nan 0.000 0.487 519 S N -0.948 114.439 115.700 -0.523 0.000 2.723 519 S HA -0.200 4.303 4.470 0.055 0.000 0.255 519 S C 0.886 175.487 174.600 0.002 0.000 0.981 519 S CA 0.977 59.191 58.200 0.024 0.000 0.986 519 S CB -0.525 62.745 63.200 0.117 0.000 0.770 519 S HN 0.703 nan 8.310 nan 0.000 0.546 520 K N 0.764 121.115 120.400 -0.082 0.000 2.358 520 K HA 0.238 4.591 4.320 0.055 0.000 0.200 520 K C 0.228 176.801 176.600 -0.046 0.000 1.030 520 K CA -0.079 56.177 56.287 -0.052 0.000 1.097 520 K CB 0.313 32.770 32.500 -0.071 0.000 0.862 520 K HN 0.387 nan 8.250 nan 0.000 0.534 521 E N 1.075 121.266 120.200 -0.015 0.000 2.259 521 E HA 0.071 4.454 4.350 0.055 0.000 0.281 521 E C 0.385 176.976 176.600 -0.016 0.000 1.027 521 E CA 0.082 56.487 56.400 0.008 0.000 0.838 521 E CB 1.457 31.227 29.700 0.116 0.000 1.066 521 E HN 0.044 nan 8.360 nan 0.000 0.401 522 K N 3.298 123.583 120.400 -0.191 0.000 2.097 522 K HA -0.139 4.214 4.320 0.055 0.000 0.206 522 K C 0.113 176.554 176.600 -0.265 0.000 1.049 522 K CA 1.155 57.234 56.287 -0.347 0.000 0.933 522 K CB -0.044 32.042 32.500 -0.690 0.000 0.717 522 K HN 0.558 nan 8.250 nan 0.000 0.442 523 Y N -0.473 119.828 120.300 0.002 0.000 2.718 523 Y HA 0.122 4.707 4.550 0.058 0.000 0.322 523 Y C -0.450 175.487 175.900 0.062 0.000 1.122 523 Y CA -1.090 57.003 58.100 -0.012 0.000 1.348 523 Y CB -0.795 37.649 38.460 -0.027 0.000 1.174 523 Y HN 0.029 nan 8.280 nan 0.000 0.523 524 Y N 0.779 121.142 120.300 0.105 0.000 2.304 524 Y HA 0.580 5.165 4.550 0.058 0.000 0.328 524 Y C 0.841 176.796 175.900 0.092 0.000 1.123 524 Y CA 0.213 58.368 58.100 0.091 0.000 1.218 524 Y CB 0.551 39.044 38.460 0.055 0.000 1.207 524 Y HN 0.435 nan 8.280 nan 0.000 0.495 525 G N 3.826 112.077 108.800 -0.914 0.000 2.741 525 G HA2 -0.350 3.643 3.960 0.055 0.000 0.222 525 G HA3 -0.350 3.643 3.960 0.055 0.000 0.222 525 G C -0.187 174.592 174.900 -0.202 0.000 1.364 525 G CA 0.120 44.806 45.100 -0.689 0.000 0.866 525 G HN 0.743 nan 8.290 nan 0.000 0.555 526 Y N 0.355 120.631 120.300 -0.041 0.000 2.097 526 Y HA -0.117 4.465 4.550 0.054 0.000 0.282 526 Y C 3.488 179.439 175.900 0.085 0.000 1.152 526 Y CA 2.683 60.796 58.100 0.021 0.000 1.136 526 Y CB -1.165 37.291 38.460 -0.007 0.000 0.975 526 Y HN 0.601 nan 8.280 nan 0.000 0.498 527 T N -0.719 114.012 114.554 0.293 0.000 2.746 527 T HA -0.141 4.242 4.350 0.055 0.000 0.267 527 T C 2.254 177.077 174.700 0.205 0.000 1.039 527 T CA 1.436 63.726 62.100 0.317 0.000 1.142 527 T CB -0.973 68.096 68.868 0.334 0.000 0.866 527 T HN 0.572 nan 8.240 nan 0.000 0.444 528 G N 0.973 109.852 108.800 0.132 0.000 2.408 528 G HA2 0.024 4.017 3.960 0.055 0.000 0.217 528 G HA3 0.024 4.017 3.960 0.055 0.000 0.217 528 G C 1.814 176.775 174.900 0.102 0.000 1.150 528 G CA 0.776 45.935 45.100 0.097 0.000 0.776 528 G HN 0.573 nan 8.290 nan 0.000 0.542 529 A N 0.226 123.101 122.820 0.090 0.000 1.930 529 A HA 0.115 4.468 4.320 0.055 0.000 0.217 529 A C 2.121 179.712 177.584 0.012 0.000 1.175 529 A CA 1.393 53.453 52.037 0.039 0.000 0.627 529 A CB -0.464 18.583 19.000 0.078 0.000 0.815 529 A HN 0.374 nan 8.150 nan 0.000 0.443 530 F N 0.540 120.456 119.950 -0.056 0.000 2.259 530 F HA -0.010 4.545 4.527 0.046 0.000 0.298 530 F C 2.226 177.968 175.800 -0.098 0.000 1.088 530 F CA 1.401 59.364 58.000 -0.061 0.000 1.358 530 F CB -0.210 38.803 39.000 0.021 0.000 1.040 530 F HN 0.236 nan 8.300 nan 0.000 0.505 531 R N -0.499 119.814 120.500 -0.312 0.000 2.115 531 R HA -0.180 4.193 4.340 0.055 0.000 0.230 531 R C 2.556 178.581 176.300 -0.458 0.000 1.111 531 R CA 1.538 57.224 56.100 -0.690 0.000 0.976 531 R CB -1.158 28.418 30.300 -1.206 0.000 0.870 531 R HN 0.508 nan 8.270 nan 0.000 0.445 532 c N 0.476 118.753 118.600 -0.537 0.000 2.429 532 c HA -0.071 4.532 4.570 0.055 0.000 0.277 532 c C 2.474 176.264 174.090 -0.499 0.000 1.262 532 c CA 0.853 56.644 56.329 -0.897 0.000 1.733 532 c CB -1.021 40.973 42.510 -0.860 0.000 2.010 532 c HN 0.677 nan 8.230 nan 0.000 0.483 533 L N 2.076 123.074 121.223 -0.376 0.000 2.023 533 L HA 0.215 4.588 4.340 0.055 0.000 0.205 533 L C 2.711 179.456 176.870 -0.208 0.000 1.073 533 L CA 2.476 57.156 54.840 -0.267 0.000 0.745 533 L CB -1.076 40.845 42.059 -0.230 0.000 0.900 533 L HN 0.305 nan 8.230 nan 0.000 0.435 534 A N -0.653 121.983 122.820 -0.308 0.000 1.986 534 A HA -0.234 4.119 4.320 0.055 0.000 0.220 534 A C 1.974 179.549 177.584 -0.015 0.000 1.171 534 A CA 2.024 53.996 52.037 -0.109 0.000 0.640 534 A CB -0.676 18.267 19.000 -0.096 0.000 0.811 534 A HN 0.687 nan 8.150 nan 0.000 0.451 535 E N -0.213 119.945 120.200 -0.071 0.000 2.444 535 E HA 0.071 4.454 4.350 0.055 0.000 0.191 535 E C -0.703 175.864 176.600 -0.054 0.000 1.041 535 E CA 0.057 56.444 56.400 -0.022 0.000 0.883 535 E CB 0.054 29.756 29.700 0.004 0.000 1.024 535 E HN 0.456 nan 8.360 nan 0.000 0.470 536 D N 0.269 120.618 120.400 -0.086 0.000 2.772 536 D HA -0.165 4.508 4.640 0.055 0.000 0.233 536 D C 0.804 177.047 176.300 -0.096 0.000 1.143 536 D CA 0.304 54.253 54.000 -0.085 0.000 0.700 536 D CB -1.180 39.588 40.800 -0.054 0.000 1.076 536 D HN 0.164 nan 8.370 nan 0.000 0.430 537 V N -0.669 119.151 119.914 -0.157 0.000 2.500 537 V HA 0.112 4.265 4.120 0.055 0.000 0.243 537 V C 1.719 177.716 176.094 -0.162 0.000 1.039 537 V CA 1.761 63.967 62.300 -0.157 0.000 1.053 537 V CB 0.585 32.248 31.823 -0.267 0.000 0.695 537 V HN 0.375 nan 8.190 nan 0.000 0.463 538 G N -1.252 107.421 108.800 -0.213 0.000 2.537 538 G HA2 0.383 4.376 3.960 0.055 0.000 0.323 538 G HA3 0.383 4.376 3.960 0.055 0.000 0.323 538 G C -0.240 174.563 174.900 -0.161 0.000 1.207 538 G CA -0.166 44.815 45.100 -0.198 0.000 0.976 538 G HN 0.121 nan 8.290 nan 0.000 0.487 539 D N -1.277 119.031 120.400 -0.153 0.000 2.277 539 D HA 0.052 4.725 4.640 0.055 0.000 0.209 539 D C 0.633 176.853 176.300 -0.134 0.000 0.970 539 D CA 0.744 54.679 54.000 -0.108 0.000 0.874 539 D CB 1.187 41.950 40.800 -0.062 0.000 0.982 539 D HN 0.161 nan 8.370 nan 0.000 0.504 540 V N -0.263 119.503 119.914 -0.246 0.000 3.007 540 V HA 0.725 4.878 4.120 0.055 0.000 0.311 540 V C -1.834 173.934 176.094 -0.544 0.000 1.120 540 V CA -0.749 61.339 62.300 -0.354 0.000 0.980 540 V CB 2.125 33.703 31.823 -0.407 0.000 1.033 540 V HN 0.067 nan 8.190 nan 0.000 0.429 541 A N 4.975 127.488 122.820 -0.512 0.000 2.374 541 A HA 0.867 5.220 4.320 0.055 0.000 0.305 541 A C -1.447 175.872 177.584 -0.442 0.000 1.053 541 A CA -0.393 51.385 52.037 -0.431 0.000 0.726 541 A CB 1.188 20.112 19.000 -0.128 0.000 1.229 541 A HN 0.763 nan 8.150 nan 0.000 0.431 542 F N 2.827 122.761 119.950 -0.026 0.000 2.313 542 F HA 0.487 5.045 4.527 0.050 0.000 0.369 542 F C 0.748 176.635 175.800 0.145 0.000 1.109 542 F CA -0.270 57.775 58.000 0.076 0.000 1.132 542 F CB 1.150 40.194 39.000 0.073 0.000 1.291 542 F HN 0.531 nan 8.300 nan 0.000 0.496 543 V N 0.076 120.168 119.914 0.297 0.000 3.426 543 V HA 0.699 4.852 4.120 0.055 0.000 0.305 543 V C -0.763 175.481 176.094 0.250 0.000 1.350 543 V CA -1.325 61.162 62.300 0.312 0.000 1.013 543 V CB 1.846 33.789 31.823 0.200 0.000 1.191 543 V HN 0.482 nan 8.190 nan 0.000 0.479 544 K N -0.479 119.968 120.400 0.078 0.000 2.281 544 K HA 0.515 4.868 4.320 0.055 0.000 0.242 544 K C 0.530 177.088 176.600 -0.071 0.000 0.971 544 K CA -0.185 56.104 56.287 0.004 0.000 0.834 544 K CB 1.766 34.142 32.500 -0.207 0.000 1.181 544 K HN 0.593 nan 8.250 nan 0.000 0.435 545 N N 1.386 120.082 118.700 -0.007 0.000 2.060 545 N HA -0.263 4.510 4.740 0.055 0.000 0.195 545 N C 0.515 176.038 175.510 0.022 0.000 1.028 545 N CA 2.535 55.608 53.050 0.037 0.000 0.861 545 N CB -0.284 38.231 38.487 0.048 0.000 1.029 545 N HN 0.738 nan 8.380 nan 0.000 0.428 546 D N -1.334 118.992 120.400 -0.123 0.000 2.190 546 D HA -0.130 4.543 4.640 0.055 0.000 0.200 546 D C 1.680 177.894 176.300 -0.143 0.000 0.992 546 D CA 1.668 55.575 54.000 -0.155 0.000 0.854 546 D CB -0.548 40.091 40.800 -0.268 0.000 0.936 546 D HN 0.353 nan 8.370 nan 0.000 0.462 547 T N -0.047 114.350 114.554 -0.261 0.000 2.746 547 T HA -0.118 4.265 4.350 0.055 0.000 0.267 547 T C 2.191 176.578 174.700 -0.521 0.000 1.039 547 T CA 0.775 62.678 62.100 -0.329 0.000 1.142 547 T CB -0.375 68.303 68.868 -0.315 0.000 0.866 547 T HN 0.017 nan 8.240 nan 0.000 0.444 548 V N -0.061 119.522 119.914 -0.552 0.000 2.295 548 V HA -0.186 3.967 4.120 0.055 0.000 0.246 548 V C 2.163 177.981 176.094 -0.459 0.000 1.049 548 V CA 1.519 63.347 62.300 -0.786 0.000 1.024 548 V CB -0.820 30.711 31.823 -0.485 0.000 0.648 548 V HN 0.565 nan 8.190 nan 0.000 0.447 549 W N 0.442 121.570 121.300 -0.287 0.000 2.358 549 W HA -0.098 4.587 4.660 0.041 0.000 0.303 549 W C 2.508 178.934 176.519 -0.156 0.000 1.208 549 W CA 1.324 58.567 57.345 -0.171 0.000 1.274 549 W CB -0.545 28.834 29.460 -0.134 0.000 1.138 549 W HN 0.226 nan 8.180 nan 0.000 0.515 550 E N -0.415 119.809 120.200 0.040 0.000 2.409 550 E HA -0.116 4.267 4.350 0.055 0.000 0.198 550 E C 0.985 177.559 176.600 -0.043 0.000 1.024 550 E CA 0.725 57.119 56.400 -0.011 0.000 0.861 550 E CB -0.232 29.444 29.700 -0.041 0.000 0.788 550 E HN 0.307 nan 8.360 nan 0.000 0.521 551 N N 0.422 119.069 118.700 -0.089 0.000 2.238 551 N HA 0.032 4.805 4.740 0.055 0.000 0.235 551 N C -0.468 175.036 175.510 -0.010 0.000 1.209 551 N CA 0.268 53.288 53.050 -0.050 0.000 0.879 551 N CB 1.319 39.863 38.487 0.094 0.000 1.136 551 N HN 0.068 nan 8.380 nan 0.000 0.517 552 T N -2.611 111.924 114.554 -0.031 0.000 2.901 552 T HA 0.362 4.745 4.350 0.055 0.000 0.293 552 T C 0.042 174.730 174.700 -0.019 0.000 1.084 552 T CA -0.526 61.579 62.100 0.008 0.000 1.008 552 T CB 1.747 70.623 68.868 0.015 0.000 1.170 552 T HN -0.058 nan 8.240 nan 0.000 0.509 553 N N 0.110 118.806 118.700 -0.006 0.000 2.740 553 N HA -0.148 4.625 4.740 0.055 0.000 0.248 553 N C 1.105 176.608 175.510 -0.012 0.000 1.062 553 N CA 2.006 55.049 53.050 -0.012 0.000 0.704 553 N CB -1.595 36.881 38.487 -0.020 0.000 0.968 553 N HN 1.782 nan 8.380 nan 0.000 0.547 554 G N -1.326 107.459 108.800 -0.025 0.000 2.184 554 G HA2 -0.381 3.612 3.960 0.055 0.000 0.264 554 G HA3 -0.381 3.612 3.960 0.055 0.000 0.264 554 G C 0.808 175.689 174.900 -0.031 0.000 0.975 554 G CA 0.566 45.648 45.100 -0.030 0.000 0.642 554 G HN 0.438 nan 8.290 nan 0.000 0.536 555 E N 0.069 120.253 120.200 -0.027 0.000 2.204 555 E HA 0.043 4.426 4.350 0.055 0.000 0.194 555 E C 1.276 177.850 176.600 -0.042 0.000 0.989 555 E CA 1.158 57.546 56.400 -0.020 0.000 0.824 555 E CB 0.083 29.782 29.700 -0.001 0.000 0.756 555 E HN 0.496 nan 8.360 nan 0.000 0.477 556 S N 0.049 115.701 115.700 -0.080 0.000 2.478 556 S HA 0.199 4.702 4.470 0.055 0.000 0.312 556 S C 0.563 175.082 174.600 -0.135 0.000 1.094 556 S CA -0.518 57.612 58.200 -0.115 0.000 1.081 556 S CB 1.149 64.233 63.200 -0.194 0.000 1.007 556 S HN 0.104 nan 8.310 nan 0.000 0.475 557 T N 2.026 116.521 114.554 -0.098 0.000 3.235 557 T HA 0.465 4.848 4.350 0.055 0.000 0.251 557 T C 0.567 175.204 174.700 -0.104 0.000 1.060 557 T CA -0.109 61.940 62.100 -0.084 0.000 0.949 557 T CB -0.186 68.657 68.868 -0.043 0.000 1.020 557 T HN 0.671 nan 8.240 nan 0.000 0.564 558 A N 2.263 124.970 122.820 -0.187 0.000 2.354 558 A HA 0.389 4.742 4.320 0.055 0.000 0.269 558 A C 1.473 178.904 177.584 -0.255 0.000 1.109 558 A CA -0.389 51.523 52.037 -0.208 0.000 0.800 558 A CB 0.412 19.232 19.000 -0.300 0.000 1.045 558 A HN 0.505 nan 8.150 nan 0.000 0.489 559 D N 2.694 123.052 120.400 -0.070 0.000 2.177 559 D HA -0.294 4.379 4.640 0.055 0.000 0.189 559 D C 1.563 177.868 176.300 0.008 0.000 1.002 559 D CA 2.113 56.118 54.000 0.008 0.000 0.845 559 D CB -0.691 40.177 40.800 0.114 0.000 0.960 559 D HN 0.917 nan 8.370 nan 0.000 0.447 560 W N 1.505 122.837 121.300 0.053 0.000 2.468 560 W HA 0.320 5.010 4.660 0.050 0.000 0.262 560 W C 1.554 178.109 176.519 0.061 0.000 1.241 560 W CA 0.788 58.166 57.345 0.055 0.000 1.232 560 W CB -0.522 28.979 29.460 0.067 0.000 1.124 560 W HN 0.106 nan 8.180 nan 0.000 0.597 561 A N 1.620 124.016 122.820 -0.707 0.000 2.259 561 A HA 0.016 4.369 4.320 0.055 0.000 0.213 561 A C 2.138 179.553 177.584 -0.283 0.000 1.209 561 A CA 0.582 52.240 52.037 -0.632 0.000 0.910 561 A CB -0.368 17.875 19.000 -1.260 0.000 0.946 561 A HN 0.270 nan 8.150 nan 0.000 0.497 562 K N 0.081 120.343 120.400 -0.229 0.000 2.113 562 K HA -0.157 4.196 4.320 0.055 0.000 0.208 562 K C 0.550 177.114 176.600 -0.059 0.000 1.047 562 K CA 1.778 57.992 56.287 -0.121 0.000 0.928 562 K CB -0.368 32.079 32.500 -0.089 0.000 0.716 562 K HN 0.270 nan 8.250 nan 0.000 0.446 563 N N 0.791 119.471 118.700 -0.033 0.000 2.268 563 N HA 0.146 4.919 4.740 0.055 0.000 0.204 563 N C -0.382 175.140 175.510 0.020 0.000 1.124 563 N CA 0.061 53.108 53.050 -0.005 0.000 0.838 563 N CB 0.248 38.737 38.487 0.002 0.000 0.994 563 N HN 0.203 nan 8.380 nan 0.000 0.489 564 L N 1.092 122.337 121.223 0.038 0.000 2.367 564 L HA 0.201 4.574 4.340 0.055 0.000 0.275 564 L C 0.711 177.655 176.870 0.124 0.000 1.129 564 L CA 0.131 55.051 54.840 0.133 0.000 0.839 564 L CB 0.798 42.984 42.059 0.213 0.000 1.133 564 L HN -0.245 nan 8.230 nan 0.000 0.453 565 K N 3.475 123.959 120.400 0.140 0.000 2.292 565 K HA 0.248 4.601 4.320 0.055 0.000 0.257 565 K C 0.555 177.249 176.600 0.157 0.000 0.940 565 K CA -0.554 55.781 56.287 0.079 0.000 0.811 565 K CB 1.994 34.495 32.500 0.002 0.000 1.120 565 K HN 0.503 nan 8.250 nan 0.000 0.428 566 R N 1.522 122.063 120.500 0.069 0.000 2.091 566 R HA -0.113 4.260 4.340 0.055 0.000 0.238 566 R C 1.143 177.467 176.300 0.039 0.000 1.136 566 R CA 1.527 57.636 56.100 0.015 0.000 0.959 566 R CB 0.240 30.397 30.300 -0.239 0.000 0.856 566 R HN 0.528 nan 8.270 nan 0.000 0.437 567 E N 0.312 120.500 120.200 -0.020 0.000 2.516 567 E HA -0.106 4.277 4.350 0.055 0.000 0.199 567 E C 0.043 176.602 176.600 -0.068 0.000 1.069 567 E CA 0.577 56.956 56.400 -0.035 0.000 0.876 567 E CB 0.139 29.815 29.700 -0.041 0.000 0.843 567 E HN 0.306 nan 8.360 nan 0.000 0.530 568 D N -0.817 119.501 120.400 -0.136 0.000 2.340 568 D HA 0.077 4.750 4.640 0.055 0.000 0.217 568 D C -0.432 175.514 176.300 -0.590 0.000 1.081 568 D CA 0.130 53.920 54.000 -0.349 0.000 0.842 568 D CB 0.063 40.593 40.800 -0.449 0.000 0.934 568 D HN 0.008 nan 8.370 nan 0.000 0.511 569 F N 0.212 120.157 119.950 -0.009 0.000 2.579 569 F HA 0.530 5.080 4.527 0.038 0.000 0.324 569 F C 0.592 176.397 175.800 0.007 0.000 1.058 569 F CA -0.881 57.129 58.000 0.016 0.000 0.944 569 F CB 1.634 40.675 39.000 0.068 0.000 1.245 569 F HN -0.514 nan 8.300 nan 0.000 0.477 570 R N 1.804 122.442 120.500 0.230 0.000 2.651 570 R HA 0.545 4.918 4.340 0.055 0.000 0.278 570 R C -1.475 174.912 176.300 0.146 0.000 1.010 570 R CA -0.847 55.337 56.100 0.140 0.000 0.896 570 R CB 2.302 32.654 30.300 0.086 0.000 1.211 570 R HN 0.616 nan 8.270 nan 0.000 0.456 571 L N 3.118 124.414 121.223 0.122 0.000 2.357 571 L HA 0.519 4.892 4.340 0.055 0.000 0.273 571 L C 0.123 177.066 176.870 0.121 0.000 1.080 571 L CA -0.731 54.183 54.840 0.123 0.000 0.803 571 L CB 0.766 42.894 42.059 0.114 0.000 1.174 571 L HN 0.271 nan 8.230 nan 0.000 0.443 572 L N 2.345 123.657 121.223 0.149 0.000 2.276 572 L HA 0.385 4.758 4.340 0.055 0.000 0.286 572 L C -0.381 176.557 176.870 0.113 0.000 1.024 572 L CA -0.551 54.398 54.840 0.181 0.000 0.826 572 L CB 1.252 43.499 42.059 0.313 0.000 1.211 572 L HN 0.716 nan 8.230 nan 0.000 0.422 573 c N 2.557 121.186 118.600 0.049 0.000 2.403 573 c HA 0.272 4.875 4.570 0.055 0.000 0.361 573 c C 2.036 176.039 174.090 -0.145 0.000 1.274 573 c CA -0.773 55.518 56.329 -0.064 0.000 2.433 573 c CB 0.885 43.361 42.510 -0.057 0.000 2.323 573 c HN 0.796 nan 8.230 nan 0.000 0.614 574 L N 1.094 122.143 121.223 -0.291 0.000 2.291 574 L HA -0.060 4.313 4.340 0.055 0.000 0.214 574 L C 1.848 178.611 176.870 -0.178 0.000 1.120 574 L CA 1.205 55.791 54.840 -0.423 0.000 0.799 574 L CB -0.568 41.219 42.059 -0.453 0.000 0.925 574 L HN 0.807 nan 8.230 nan 0.000 0.446 575 D N -0.334 120.009 120.400 -0.096 0.000 2.352 575 D HA 0.018 4.691 4.640 0.055 0.000 0.232 575 D C 1.464 177.781 176.300 0.028 0.000 1.055 575 D CA 0.769 54.751 54.000 -0.030 0.000 0.891 575 D CB 0.073 40.853 40.800 -0.033 0.000 0.897 575 D HN 0.255 nan 8.370 nan 0.000 0.529 576 G N -0.463 108.378 108.800 0.069 0.000 2.195 576 G HA2 -0.279 3.714 3.960 0.055 0.000 0.246 576 G HA3 -0.279 3.714 3.960 0.055 0.000 0.246 576 G C 0.587 175.546 174.900 0.099 0.000 0.984 576 G CA 0.512 45.684 45.100 0.121 0.000 0.633 576 G HN 0.792 nan 8.290 nan 0.000 0.525 577 T N -1.819 112.775 114.554 0.066 0.000 2.849 577 T HA 0.766 5.149 4.350 0.055 0.000 0.276 577 T C 0.124 174.865 174.700 0.069 0.000 0.971 577 T CA -0.391 61.743 62.100 0.057 0.000 0.949 577 T CB 1.861 70.749 68.868 0.033 0.000 1.093 577 T HN 0.452 nan 8.240 nan 0.000 0.545 578 R N 0.179 120.714 120.500 0.059 0.000 2.575 578 R HA 0.586 4.959 4.340 0.055 0.000 0.293 578 R C -0.699 175.633 176.300 0.052 0.000 0.983 578 R CA -0.786 55.353 56.100 0.065 0.000 0.887 578 R CB 2.101 32.439 30.300 0.063 0.000 1.184 578 R HN 0.594 nan 8.270 nan 0.000 0.445 579 K N 2.318 122.753 120.400 0.058 0.000 2.444 579 K HA 0.509 4.862 4.320 0.055 0.000 0.252 579 K C -2.699 173.939 176.600 0.063 0.000 0.993 579 K CA -2.213 54.106 56.287 0.054 0.000 0.847 579 K CB 2.183 34.713 32.500 0.051 0.000 1.340 579 K HN 0.218 nan 8.250 nan 0.000 0.446 580 P HA -0.061 nan 4.420 nan 0.000 0.272 580 P C 0.686 178.032 177.300 0.077 0.000 1.230 580 P CA -0.396 62.737 63.100 0.056 0.000 0.788 580 P CB 0.489 32.215 31.700 0.044 0.000 0.949 581 V N -0.645 119.302 119.914 0.054 0.000 3.488 581 V HA -0.091 4.062 4.120 0.055 0.000 0.273 581 V C 1.093 177.318 176.094 0.219 0.000 1.209 581 V CA 1.976 64.321 62.300 0.076 0.000 1.179 581 V CB -1.994 29.786 31.823 -0.072 0.000 0.842 581 V HN 0.649 nan 8.190 nan 0.000 0.515 582 T N -3.527 111.155 114.554 0.213 0.000 3.060 582 T HA 0.206 4.589 4.350 0.055 0.000 0.249 582 T C 1.125 175.961 174.700 0.226 0.000 1.079 582 T CA 0.300 62.614 62.100 0.356 0.000 1.013 582 T CB 0.017 69.043 68.868 0.262 0.000 0.975 582 T HN 0.470 nan 8.240 nan 0.000 0.518 583 E N 1.097 121.396 120.200 0.165 0.000 2.419 583 E HA 0.478 4.861 4.350 0.055 0.000 0.190 583 E C 1.931 178.607 176.600 0.128 0.000 1.040 583 E CA 0.167 56.637 56.400 0.118 0.000 0.900 583 E CB -0.107 29.643 29.700 0.083 0.000 1.054 583 E HN 0.608 nan 8.360 nan 0.000 0.462 584 A N 0.928 123.847 122.820 0.165 0.000 1.971 584 A HA -0.312 4.041 4.320 0.055 0.000 0.222 584 A C 2.158 179.867 177.584 0.208 0.000 1.182 584 A CA 1.921 54.062 52.037 0.173 0.000 0.649 584 A CB -0.321 18.776 19.000 0.162 0.000 0.818 584 A HN 0.174 nan 8.150 nan 0.000 0.458 585 Q N 0.425 120.309 119.800 0.141 0.000 2.291 585 Q HA -0.088 4.285 4.340 0.055 0.000 0.206 585 Q C 1.537 177.665 176.000 0.212 0.000 0.976 585 Q CA 1.800 57.691 55.803 0.147 0.000 0.875 585 Q CB -0.285 28.488 28.738 0.057 0.000 0.927 585 Q HN 0.742 nan 8.270 nan 0.000 0.450 586 S N -3.148 112.626 115.700 0.124 0.000 2.846 586 S HA 0.264 4.767 4.470 0.055 0.000 0.249 586 S C 0.066 174.625 174.600 -0.068 0.000 1.028 586 S CA -0.231 57.977 58.200 0.012 0.000 1.043 586 S CB -0.023 63.184 63.200 0.011 0.000 0.990 586 S HN 0.252 nan 8.310 nan 0.000 0.564 587 c N 4.063 122.643 118.600 -0.034 0.000 3.319 587 c HA 0.466 5.069 4.570 0.055 0.000 0.200 587 c C -0.557 173.527 174.090 -0.010 0.000 1.332 587 c CA -0.379 55.912 56.329 -0.064 0.000 1.170 587 c CB -1.116 41.404 42.510 0.017 0.000 1.855 587 c HN 0.768 nan 8.230 nan 0.000 0.593 588 H N 0.503 119.559 119.070 -0.023 0.000 2.797 588 H HA 0.476 5.068 4.556 0.060 0.000 0.372 588 H C 0.216 175.500 175.328 -0.074 0.000 1.168 588 H CA -0.910 55.125 56.048 -0.022 0.000 1.163 588 H CB 0.906 30.660 29.762 -0.012 0.000 1.778 588 H HN 0.282 nan 8.280 nan 0.000 0.551 589 L N 0.188 121.450 121.223 0.066 0.000 2.209 589 L HA 0.322 4.695 4.340 0.055 0.000 0.207 589 L C 0.928 177.810 176.870 0.018 0.000 1.094 589 L CA 1.089 55.892 54.840 -0.063 0.000 0.790 589 L CB -0.088 41.946 42.059 -0.041 0.000 0.932 589 L HN 0.794 nan 8.230 nan 0.000 0.447 590 A N -0.886 122.021 122.820 0.145 0.000 2.522 590 A HA 0.471 4.824 4.320 0.055 0.000 0.291 590 A C -1.630 175.936 177.584 -0.030 0.000 1.039 590 A CA -0.426 51.670 52.037 0.098 0.000 0.643 590 A CB 1.111 20.106 19.000 -0.008 0.000 1.310 590 A HN -0.243 nan 8.150 nan 0.000 0.436 591 V N 0.816 120.648 119.914 -0.137 0.000 2.394 591 V HA 0.770 4.923 4.120 0.055 0.000 0.282 591 V C 0.327 176.205 176.094 -0.360 0.000 1.031 591 V CA 0.358 62.491 62.300 -0.278 0.000 0.881 591 V CB 0.829 32.501 31.823 -0.250 0.000 0.982 591 V HN 2.126 nan 8.190 nan 0.000 0.451 592 A N 8.896 131.379 122.820 -0.561 0.000 2.325 592 A HA 0.951 5.304 4.320 0.055 0.000 0.333 592 A C -2.744 174.374 177.584 -0.776 0.000 1.155 592 A CA -1.949 49.603 52.037 -0.809 0.000 0.814 592 A CB 1.487 19.817 19.000 -1.117 0.000 1.206 592 A HN 0.744 nan 8.150 nan 0.000 0.482 593 P HA 0.130 nan 4.420 nan 0.000 0.279 593 P C -0.671 176.608 177.300 -0.034 0.000 1.239 593 P CA -0.428 62.486 63.100 -0.310 0.000 0.789 593 P CB 0.578 32.094 31.700 -0.306 0.000 0.933 594 N N 1.203 119.996 118.700 0.155 0.000 2.329 594 N HA -0.032 4.741 4.740 0.055 0.000 0.237 594 N C 0.420 176.297 175.510 0.611 0.000 1.258 594 N CA 0.390 53.699 53.050 0.432 0.000 0.866 594 N CB -0.402 38.273 38.487 0.313 0.000 1.102 594 N HN 0.453 nan 8.380 nan 0.000 0.440 595 H N -0.258 119.068 119.070 0.427 0.000 2.815 595 H HA 0.391 4.980 4.556 0.055 0.000 0.350 595 H C -0.166 175.346 175.328 0.307 0.000 1.080 595 H CA -0.438 55.828 56.048 0.364 0.000 1.433 595 H CB 0.656 30.611 29.762 0.322 0.000 1.432 595 H HN 0.541 nan 8.280 nan 0.000 0.592 596 A N 2.874 125.894 122.820 0.334 0.000 2.527 596 A HA 0.449 4.802 4.320 0.055 0.000 0.293 596 A C -0.819 176.865 177.584 0.167 0.000 1.117 596 A CA -0.699 51.450 52.037 0.187 0.000 0.723 596 A CB 1.391 20.325 19.000 -0.111 0.000 1.313 596 A HN 0.463 nan 8.150 nan 0.000 0.411 597 V N 1.763 121.786 119.914 0.183 0.000 2.432 597 V HA 0.445 4.598 4.120 0.055 0.000 0.271 597 V C 0.277 176.394 176.094 0.037 0.000 1.046 597 V CA -0.028 62.376 62.300 0.174 0.000 0.945 597 V CB 0.788 32.819 31.823 0.345 0.000 0.992 597 V HN 0.967 nan 8.190 nan 0.000 0.471 598 V N 2.933 122.825 119.914 -0.037 0.000 2.881 598 V HA 1.067 5.220 4.120 0.055 0.000 0.316 598 V C -0.187 175.851 176.094 -0.094 0.000 1.070 598 V CA -0.323 61.944 62.300 -0.055 0.000 0.976 598 V CB 1.939 33.732 31.823 -0.051 0.000 1.038 598 V HN 0.993 nan 8.190 nan 0.000 0.446 599 S N 1.946 117.609 115.700 -0.061 0.000 2.611 599 S HA 0.576 5.079 4.470 0.055 0.000 0.268 599 S C -0.765 173.813 174.600 -0.035 0.000 1.156 599 S CA -1.166 56.996 58.200 -0.065 0.000 0.817 599 S CB 1.698 64.876 63.200 -0.037 0.000 1.122 599 S HN 0.971 nan 8.310 nan 0.000 0.466 600 R N 0.949 121.430 120.500 -0.032 0.000 2.590 600 R HA 0.207 4.580 4.340 0.055 0.000 0.274 600 R C 1.509 177.811 176.300 0.003 0.000 1.061 600 R CA 0.442 56.531 56.100 -0.017 0.000 1.081 600 R CB 0.678 30.967 30.300 -0.018 0.000 0.984 600 R HN 0.841 nan 8.270 nan 0.000 0.448 601 S N 1.782 117.487 115.700 0.009 0.000 2.387 601 S HA -0.169 4.334 4.470 0.055 0.000 0.230 601 S C 1.244 175.860 174.600 0.027 0.000 1.035 601 S CA 2.048 60.261 58.200 0.023 0.000 1.014 601 S CB -0.123 63.092 63.200 0.025 0.000 0.836 601 S HN 0.741 nan 8.310 nan 0.000 0.466 602 D N -0.368 120.044 120.400 0.020 0.000 2.371 602 D HA -0.051 4.622 4.640 0.055 0.000 0.221 602 D C 1.539 177.858 176.300 0.033 0.000 0.986 602 D CA 0.351 54.364 54.000 0.021 0.000 0.899 602 D CB -0.208 40.597 40.800 0.010 0.000 0.902 602 D HN 0.369 nan 8.370 nan 0.000 0.530 603 R N 0.007 120.532 120.500 0.041 0.000 2.373 603 R HA 0.344 4.717 4.340 0.055 0.000 0.221 603 R C 2.078 178.436 176.300 0.097 0.000 0.893 603 R CA 0.585 56.728 56.100 0.072 0.000 1.049 603 R CB -0.202 30.132 30.300 0.057 0.000 1.119 603 R HN 0.172 nan 8.270 nan 0.000 0.535 604 A N 1.859 124.720 122.820 0.070 0.000 1.903 604 A HA -0.221 4.132 4.320 0.055 0.000 0.219 604 A C 2.330 179.971 177.584 0.094 0.000 1.191 604 A CA 2.318 54.398 52.037 0.072 0.000 0.638 604 A CB -0.603 18.431 19.000 0.056 0.000 0.823 604 A HN 0.302 nan 8.150 nan 0.000 0.451 605 A N -1.710 121.171 122.820 0.101 0.000 1.902 605 A HA -0.234 4.119 4.320 0.055 0.000 0.217 605 A C 2.161 179.834 177.584 0.149 0.000 1.181 605 A CA 1.814 53.918 52.037 0.111 0.000 0.623 605 A CB -0.959 18.101 19.000 0.100 0.000 0.818 605 A HN 0.805 nan 8.150 nan 0.000 0.443 606 H N -0.639 118.473 119.070 0.070 0.000 2.389 606 H HA -0.054 4.535 4.556 0.055 0.000 0.299 606 H C 2.025 177.422 175.328 0.115 0.000 1.081 606 H CA 1.673 57.772 56.048 0.085 0.000 1.345 606 H CB 0.165 29.966 29.762 0.066 0.000 1.393 606 H HN 0.242 nan 8.280 nan 0.000 0.520 607 V N 1.240 121.177 119.914 0.038 0.000 2.343 607 V HA -0.228 3.925 4.120 0.055 0.000 0.247 607 V C 2.468 178.617 176.094 0.092 0.000 1.051 607 V CA 2.162 64.487 62.300 0.041 0.000 1.036 607 V CB -0.522 31.360 31.823 0.099 0.000 0.654 607 V HN 0.470 nan 8.190 nan 0.000 0.451 608 E N -0.184 120.075 120.200 0.100 0.000 2.058 608 E HA -0.313 4.070 4.350 0.055 0.000 0.194 608 E C 2.301 178.965 176.600 0.107 0.000 0.997 608 E CA 1.828 58.299 56.400 0.118 0.000 0.801 608 E CB -0.177 29.584 29.700 0.102 0.000 0.746 608 E HN 0.685 nan 8.360 nan 0.000 0.450 609 Q N 0.248 120.092 119.800 0.074 0.000 2.002 609 Q HA -0.195 4.178 4.340 0.055 0.000 0.204 609 Q C 2.284 178.336 176.000 0.088 0.000 0.988 609 Q CA 2.331 58.178 55.803 0.073 0.000 0.843 609 Q CB -0.136 28.645 28.738 0.072 0.000 0.908 609 Q HN 0.271 nan 8.270 nan 0.000 0.420 610 V N 1.438 121.368 119.914 0.027 0.000 2.252 610 V HA -0.324 3.829 4.120 0.055 0.000 0.249 610 V C 2.526 178.741 176.094 0.202 0.000 1.056 610 V CA 1.931 64.291 62.300 0.100 0.000 1.022 610 V CB -0.661 31.167 31.823 0.008 0.000 0.641 610 V HN 0.428 nan 8.190 nan 0.000 0.445 611 L N -0.894 120.461 121.223 0.220 0.000 2.042 611 L HA -0.235 4.138 4.340 0.055 0.000 0.210 611 L C 2.441 179.434 176.870 0.205 0.000 1.076 611 L CA 1.660 56.665 54.840 0.275 0.000 0.749 611 L CB -0.546 41.709 42.059 0.328 0.000 0.893 611 L HN 0.335 nan 8.230 nan 0.000 0.432 612 L N -1.074 120.253 121.223 0.175 0.000 2.042 612 L HA -0.278 4.095 4.340 0.055 0.000 0.210 612 L C 2.675 179.633 176.870 0.147 0.000 1.076 612 L CA 1.387 56.311 54.840 0.141 0.000 0.749 612 L CB -0.759 41.373 42.059 0.121 0.000 0.893 612 L HN 0.336 nan 8.230 nan 0.000 0.432 613 H N -0.500 118.610 119.070 0.067 0.000 2.423 613 H HA -0.112 4.477 4.556 0.055 0.000 0.297 613 H C 2.268 177.629 175.328 0.056 0.000 1.075 613 H CA 1.218 57.290 56.048 0.040 0.000 1.342 613 H CB 0.188 29.970 29.762 0.032 0.000 1.395 613 H HN 0.180 nan 8.280 nan 0.000 0.530 614 Q N 0.259 120.094 119.800 0.059 0.000 2.119 614 Q HA -0.147 4.226 4.340 0.055 0.000 0.201 614 Q C 2.279 178.302 176.000 0.039 0.000 0.972 614 Q CA 1.714 57.597 55.803 0.133 0.000 0.847 614 Q CB -0.165 28.826 28.738 0.422 0.000 0.903 614 Q HN 0.886 nan 8.270 nan 0.000 0.433 615 Q N -1.020 118.780 119.800 -0.001 0.000 2.269 615 Q HA 0.124 4.497 4.340 0.055 0.000 0.201 615 Q C 1.821 177.766 176.000 -0.093 0.000 0.946 615 Q CA 0.978 56.745 55.803 -0.061 0.000 0.877 615 Q CB -0.212 28.549 28.738 0.038 0.000 0.963 615 Q HN 0.171 nan 8.270 nan 0.000 0.472 616 A N 1.520 124.285 122.820 -0.092 0.000 2.024 616 A HA -0.075 4.278 4.320 0.055 0.000 0.220 616 A C 2.046 179.494 177.584 -0.226 0.000 1.164 616 A CA 1.113 53.089 52.037 -0.103 0.000 0.643 616 A CB -0.410 18.572 19.000 -0.030 0.000 0.806 616 A HN 0.420 nan 8.150 nan 0.000 0.451 617 L N -3.052 117.925 121.223 -0.411 0.000 2.200 617 L HA 0.121 4.494 4.340 0.055 0.000 0.200 617 L C 1.270 177.654 176.870 -0.810 0.000 1.072 617 L CA 0.856 55.260 54.840 -0.726 0.000 0.787 617 L CB -0.259 41.078 42.059 -1.203 0.000 0.957 617 L HN 0.405 nan 8.230 nan 0.000 0.459 618 F N -0.068 119.782 119.950 -0.166 0.000 2.654 618 F HA 0.363 4.923 4.527 0.055 0.000 0.303 618 F C 1.409 176.968 175.800 -0.400 0.000 1.099 618 F CA -0.660 57.186 58.000 -0.256 0.000 1.270 618 F CB -0.460 38.385 39.000 -0.258 0.000 1.024 618 F HN -0.128 nan 8.300 nan 0.000 0.548 619 G N 0.376 109.071 108.800 -0.175 0.000 2.516 619 G HA2 0.115 4.108 3.960 0.055 0.000 0.276 619 G HA3 0.115 4.108 3.960 0.055 0.000 0.276 619 G C 1.133 176.038 174.900 0.008 0.000 1.390 619 G CA -0.206 44.852 45.100 -0.069 0.000 1.050 619 G HN 0.151 nan 8.290 nan 0.000 0.519 620 K N -0.520 119.955 120.400 0.124 0.000 2.059 620 K HA -0.145 4.208 4.320 0.055 0.000 0.212 620 K C 1.483 178.080 176.600 -0.004 0.000 1.050 620 K CA 2.240 58.558 56.287 0.051 0.000 0.927 620 K CB -0.237 32.280 32.500 0.028 0.000 0.714 620 K HN 0.347 nan 8.250 nan 0.000 0.447 621 N N -0.130 118.562 118.700 -0.012 0.000 2.214 621 N HA 0.214 4.987 4.740 0.055 0.000 0.214 621 N C -0.638 174.843 175.510 -0.049 0.000 1.132 621 N CA 0.443 53.476 53.050 -0.028 0.000 0.856 621 N CB 0.925 39.398 38.487 -0.023 0.000 1.020 621 N HN 0.357 nan 8.380 nan 0.000 0.509 622 G N 0.454 109.213 108.800 -0.069 0.000 2.464 622 G HA2 -0.105 3.888 3.960 0.055 0.000 0.231 622 G HA3 -0.105 3.888 3.960 0.055 0.000 0.231 622 G C 0.952 175.776 174.900 -0.127 0.000 1.267 622 G CA -0.216 44.810 45.100 -0.123 0.000 0.863 622 G HN 0.184 nan 8.290 nan 0.000 0.559 623 K N 0.952 121.255 120.400 -0.163 0.000 2.113 623 K HA -0.123 4.230 4.320 0.055 0.000 0.208 623 K C 1.110 177.639 176.600 -0.118 0.000 1.047 623 K CA 1.531 57.738 56.287 -0.133 0.000 0.928 623 K CB 0.060 32.469 32.500 -0.151 0.000 0.716 623 K HN 0.420 nan 8.250 nan 0.000 0.446 624 N N -0.433 118.166 118.700 -0.168 0.000 2.234 624 N HA 0.033 4.806 4.740 0.055 0.000 0.227 624 N C -0.674 174.864 175.510 0.048 0.000 1.151 624 N CA -0.001 53.019 53.050 -0.050 0.000 0.865 624 N CB 0.473 38.940 38.487 -0.033 0.000 1.066 624 N HN 0.088 nan 8.380 nan 0.000 0.515 625 c N 1.212 119.806 118.600 -0.010 0.000 2.441 625 c HA 0.564 5.167 4.570 0.055 0.000 0.318 625 c C -1.809 172.264 174.090 -0.028 0.000 1.222 625 c CA -1.706 54.618 56.329 -0.009 0.000 1.474 625 c CB 1.519 43.997 42.510 -0.053 0.000 2.125 625 c HN 0.111 nan 8.230 nan 0.000 0.479 626 P HA 0.114 nan 4.420 nan 0.000 0.255 626 P C 0.788 178.095 177.300 0.011 0.000 1.248 626 P CA 0.546 63.635 63.100 -0.019 0.000 0.807 626 P CB 0.124 31.809 31.700 -0.025 0.000 1.150 627 D N 1.250 121.663 120.400 0.020 0.000 2.127 627 D HA -0.208 4.465 4.640 0.055 0.000 0.190 627 D C 1.489 177.829 176.300 0.066 0.000 1.000 627 D CA 1.627 55.648 54.000 0.034 0.000 0.839 627 D CB -0.161 40.656 40.800 0.028 0.000 0.955 627 D HN 0.319 nan 8.370 nan 0.000 0.446 628 K N -1.512 118.956 120.400 0.113 0.000 2.312 628 K HA 0.179 4.532 4.320 0.055 0.000 0.206 628 K C 0.225 176.979 176.600 0.257 0.000 1.121 628 K CA -0.122 56.268 56.287 0.171 0.000 0.923 628 K CB 1.170 33.792 32.500 0.202 0.000 1.162 628 K HN 0.075 nan 8.250 nan 0.000 0.478 629 F N 0.595 120.614 119.950 0.116 0.000 2.615 629 F HA 0.319 4.879 4.527 0.056 0.000 0.312 629 F C -1.846 173.977 175.800 0.039 0.000 1.119 629 F CA -1.178 56.832 58.000 0.017 0.000 0.979 629 F CB 1.479 40.394 39.000 -0.142 0.000 1.266 629 F HN -0.094 nan 8.300 nan 0.000 0.444 630 c N 7.254 125.308 118.600 -0.909 0.000 2.293 630 c HA 0.344 4.947 4.570 0.055 0.000 0.323 630 c C 1.313 174.657 174.090 -1.243 0.000 1.240 630 c CA -0.702 55.169 56.329 -0.764 0.000 1.497 630 c CB 0.404 42.679 42.510 -0.393 0.000 2.171 630 c HN 1.010 nan 8.230 nan 0.000 0.465 631 L N 2.620 123.146 121.223 -1.162 0.000 2.079 631 L HA -0.006 4.367 4.340 0.055 0.000 0.210 631 L C 1.249 177.565 176.870 -0.923 0.000 1.081 631 L CA 2.228 56.328 54.840 -1.233 0.000 0.752 631 L CB -0.348 40.832 42.059 -1.466 0.000 0.896 631 L HN 0.682 nan 8.230 nan 0.000 0.433 632 F N -0.431 119.284 119.950 -0.391 0.000 2.730 632 F HA 0.329 4.890 4.527 0.056 0.000 0.295 632 F C 0.438 176.144 175.800 -0.157 0.000 1.143 632 F CA -0.564 57.297 58.000 -0.231 0.000 1.367 632 F CB -0.449 38.413 39.000 -0.229 0.000 0.970 632 F HN -0.205 nan 8.300 nan 0.000 0.514 633 K N 0.241 120.579 120.400 -0.104 0.000 2.463 633 K HA 0.408 4.761 4.320 0.055 0.000 0.255 633 K C 0.496 177.056 176.600 -0.066 0.000 0.942 633 K CA 0.048 56.292 56.287 -0.071 0.000 0.814 633 K CB 1.893 34.322 32.500 -0.118 0.000 1.122 633 K HN 0.105 nan 8.250 nan 0.000 0.425 634 S N 0.427 116.133 115.700 0.011 0.000 2.787 634 S HA 0.131 4.634 4.470 0.055 0.000 0.255 634 S C -0.386 174.246 174.600 0.053 0.000 1.051 634 S CA -0.423 57.801 58.200 0.039 0.000 1.124 634 S CB 0.180 63.429 63.200 0.083 0.000 1.104 634 S HN 0.660 nan 8.310 nan 0.000 0.623 635 E N 1.121 121.347 120.200 0.043 0.000 2.663 635 E HA -0.133 4.250 4.350 0.055 0.000 0.190 635 E C -0.074 176.572 176.600 0.077 0.000 1.367 635 E CA 0.444 56.873 56.400 0.048 0.000 0.699 635 E CB -2.359 27.369 29.700 0.047 0.000 1.132 635 E HN 0.440 nan 8.360 nan 0.000 0.402 636 T N -0.978 113.622 114.554 0.076 0.000 4.881 636 T HA -0.308 4.075 4.350 0.055 0.000 0.318 636 T C 0.742 175.538 174.700 0.161 0.000 1.054 636 T CA 2.335 64.498 62.100 0.106 0.000 2.138 636 T CB -0.486 68.441 68.868 0.098 0.000 2.039 636 T HN 0.475 nan 8.240 nan 0.000 0.926 637 K N 0.400 120.889 120.400 0.149 0.000 2.355 637 K HA 0.236 4.589 4.320 0.055 0.000 0.198 637 K C 0.610 177.319 176.600 0.182 0.000 1.039 637 K CA 0.116 56.507 56.287 0.173 0.000 1.075 637 K CB 0.388 32.978 32.500 0.150 0.000 0.870 637 K HN 0.319 nan 8.250 nan 0.000 0.540 638 N N 1.961 120.762 118.700 0.169 0.000 2.667 638 N HA -0.193 4.580 4.740 0.055 0.000 0.263 638 N C -1.089 174.540 175.510 0.198 0.000 1.038 638 N CA 0.894 54.060 53.050 0.194 0.000 0.749 638 N CB -1.262 37.363 38.487 0.231 0.000 0.892 638 N HN 0.260 nan 8.380 nan 0.000 0.546 639 L N 0.892 122.214 121.223 0.166 0.000 2.276 639 L HA 0.339 4.712 4.340 0.055 0.000 0.286 639 L C 1.916 178.853 176.870 0.112 0.000 1.061 639 L CA -0.697 54.227 54.840 0.140 0.000 0.807 639 L CB 0.820 42.950 42.059 0.118 0.000 1.177 639 L HN 0.298 nan 8.230 nan 0.000 0.429 640 L N 1.228 122.483 121.223 0.052 0.000 3.888 640 L HA -0.344 4.029 4.340 0.055 0.000 0.362 640 L C -0.325 176.277 176.870 -0.447 0.000 0.963 640 L CA 1.631 56.377 54.840 -0.158 0.000 2.926 640 L CB -1.167 40.756 42.059 -0.226 0.000 0.851 640 L HN 0.434 nan 8.230 nan 0.000 0.728 641 F N -0.824 119.250 119.950 0.207 0.000 2.629 641 F HA 0.488 5.047 4.527 0.054 0.000 0.316 641 F C 0.546 176.460 175.800 0.189 0.000 1.081 641 F CA -0.982 57.163 58.000 0.241 0.000 0.954 641 F CB 0.716 39.908 39.000 0.320 0.000 1.337 641 F HN -0.169 nan 8.300 nan 0.000 0.474 642 N N 1.294 120.204 118.700 0.349 0.000 2.518 642 N HA 0.044 4.817 4.740 0.055 0.000 0.266 642 N C 0.393 175.983 175.510 0.133 0.000 1.196 642 N CA 0.109 53.263 53.050 0.174 0.000 0.947 642 N CB 0.837 39.338 38.487 0.023 0.000 1.098 642 N HN 0.578 nan 8.380 nan 0.000 0.450 643 D N 0.305 120.760 120.400 0.091 0.000 2.264 643 D HA -0.134 4.539 4.640 0.055 0.000 0.208 643 D C 0.974 177.271 176.300 -0.005 0.000 0.966 643 D CA 0.951 54.989 54.000 0.063 0.000 0.864 643 D CB -0.001 40.828 40.800 0.049 0.000 0.933 643 D HN 0.588 nan 8.370 nan 0.000 0.499 644 N N 0.342 119.005 118.700 -0.062 0.000 2.313 644 N HA -0.062 4.711 4.740 0.055 0.000 0.207 644 N C -0.426 174.979 175.510 -0.175 0.000 1.141 644 N CA 0.007 52.988 53.050 -0.114 0.000 0.830 644 N CB -0.381 38.022 38.487 -0.140 0.000 1.008 644 N HN -0.256 nan 8.380 nan 0.000 0.481 645 T N 0.663 115.074 114.554 -0.238 0.000 2.779 645 T HA 0.038 4.421 4.350 0.055 0.000 0.296 645 T C 0.888 175.252 174.700 -0.559 0.000 0.938 645 T CA -0.313 61.507 62.100 -0.467 0.000 1.119 645 T CB 1.836 70.232 68.868 -0.786 0.000 0.891 645 T HN 0.238 nan 8.240 nan 0.000 0.526 646 E N 0.910 120.868 120.200 -0.403 0.000 2.122 646 E HA 0.033 4.416 4.350 0.055 0.000 0.190 646 E C 0.773 177.169 176.600 -0.340 0.000 0.977 646 E CA 0.538 56.771 56.400 -0.279 0.000 0.820 646 E CB 0.303 29.903 29.700 -0.166 0.000 0.770 646 E HN 0.880 nan 8.360 nan 0.000 0.462 647 c N -2.421 115.903 118.600 -0.459 0.000 3.216 647 c HA 0.480 5.083 4.570 0.055 0.000 0.346 647 c C -1.380 172.540 174.090 -0.283 0.000 1.384 647 c CA -1.368 54.767 56.329 -0.323 0.000 1.208 647 c CB 0.116 42.571 42.510 -0.092 0.000 1.483 647 c HN 0.052 nan 8.230 nan 0.000 0.453 648 L N 2.311 123.486 121.223 -0.081 0.000 2.275 648 L HA 0.684 5.057 4.340 0.055 0.000 0.288 648 L C 0.707 177.603 176.870 0.042 0.000 1.046 648 L CA -0.082 54.766 54.840 0.013 0.000 0.805 648 L CB 1.359 43.492 42.059 0.123 0.000 1.193 648 L HN 1.047 nan 8.230 nan 0.000 0.426 649 A N 4.165 127.014 122.820 0.049 0.000 2.312 649 A HA 0.526 4.879 4.320 0.055 0.000 0.328 649 A C -0.369 177.260 177.584 0.075 0.000 1.158 649 A CA -0.744 51.324 52.037 0.051 0.000 0.821 649 A CB 0.754 19.774 19.000 0.033 0.000 1.170 649 A HN 0.681 nan 8.150 nan 0.000 0.490 650 K N 1.715 122.153 120.400 0.063 0.000 2.412 650 K HA 0.233 4.586 4.320 0.055 0.000 0.281 650 K C 0.327 176.973 176.600 0.077 0.000 1.027 650 K CA -0.094 56.234 56.287 0.070 0.000 0.989 650 K CB 0.623 33.157 32.500 0.056 0.000 0.935 650 K HN 0.628 nan 8.250 nan 0.000 0.475 651 L N 1.521 122.800 121.223 0.092 0.000 1.958 651 L HA 0.153 4.526 4.340 0.055 0.000 0.211 651 L C 0.958 177.882 176.870 0.090 0.000 1.139 651 L CA 0.740 55.651 54.840 0.120 0.000 0.815 651 L CB -0.440 41.712 42.059 0.155 0.000 0.910 651 L HN 0.951 nan 8.230 nan 0.000 0.456 652 G N -2.233 106.619 108.800 0.087 0.000 2.640 652 G HA2 0.299 4.292 3.960 0.055 0.000 0.686 652 G HA3 0.299 4.292 3.960 0.055 0.000 0.686 652 G C 0.332 175.272 174.900 0.066 0.000 1.229 652 G CA -0.509 44.630 45.100 0.064 0.000 0.796 652 G HN 0.993 nan 8.290 nan 0.000 0.654 653 G N 0.338 109.169 108.800 0.052 0.000 2.136 653 G HA2 -0.055 3.938 3.960 0.055 0.000 0.242 653 G HA3 -0.055 3.938 3.960 0.055 0.000 0.242 653 G C 0.625 175.559 174.900 0.056 0.000 0.989 653 G CA 0.844 45.972 45.100 0.047 0.000 0.682 653 G HN 1.998 nan 8.290 nan 0.000 0.522 654 R N -0.664 119.874 120.500 0.062 0.000 2.590 654 R HA -0.146 4.227 4.340 0.055 0.000 0.245 654 R C -2.044 174.301 176.300 0.075 0.000 0.853 654 R CA 0.668 56.807 56.100 0.066 0.000 0.659 654 R CB -0.743 29.589 30.300 0.054 0.000 1.580 654 R HN 0.372 nan 8.270 nan 0.000 0.531 655 P HA -0.015 nan 4.420 nan 0.000 0.268 655 P C 0.127 177.496 177.300 0.116 0.000 1.204 655 P CA 0.157 63.332 63.100 0.126 0.000 0.768 655 P CB 0.850 32.681 31.700 0.218 0.000 0.842 656 T N -0.088 114.520 114.554 0.090 0.000 2.874 656 T HA 0.139 4.522 4.350 0.055 0.000 0.281 656 T C 1.198 175.976 174.700 0.131 0.000 0.994 656 T CA -0.298 61.859 62.100 0.094 0.000 1.015 656 T CB 0.247 69.128 68.868 0.022 0.000 1.028 656 T HN 0.464 nan 8.240 nan 0.000 0.523 657 Y N 0.169 120.531 120.300 0.103 0.000 2.256 657 Y HA -0.060 4.523 4.550 0.054 0.000 0.288 657 Y C 2.081 178.100 175.900 0.198 0.000 1.155 657 Y CA 1.533 59.723 58.100 0.151 0.000 1.203 657 Y CB -0.836 37.678 38.460 0.090 0.000 0.980 657 Y HN 0.756 nan 8.280 nan 0.000 0.530 658 E N 0.698 120.485 120.200 -0.688 0.000 2.072 658 E HA -0.193 4.190 4.350 0.055 0.000 0.191 658 E C 2.065 178.600 176.600 -0.108 0.000 0.985 658 E CA 1.380 57.494 56.400 -0.477 0.000 0.801 658 E CB -0.185 29.193 29.700 -0.537 0.000 0.750 658 E HN 0.864 nan 8.360 nan 0.000 0.452 659 E N 0.105 120.274 120.200 -0.052 0.000 2.481 659 E HA -0.151 4.232 4.350 0.055 0.000 0.195 659 E C 1.615 178.250 176.600 0.058 0.000 1.047 659 E CA 0.323 56.727 56.400 0.005 0.000 0.867 659 E CB -0.113 29.590 29.700 0.006 0.000 0.858 659 E HN 0.360 nan 8.360 nan 0.000 0.513 660 Y N 1.785 122.111 120.300 0.043 0.000 2.243 660 Y HA 0.072 4.656 4.550 0.056 0.000 0.293 660 Y C 1.942 177.904 175.900 0.104 0.000 1.124 660 Y CA 1.078 59.227 58.100 0.082 0.000 1.159 660 Y CB -0.019 38.516 38.460 0.124 0.000 1.008 660 Y HN -0.068 nan 8.280 nan 0.000 0.527 661 L N 0.225 121.553 121.223 0.175 0.000 2.376 661 L HA 0.148 4.521 4.340 0.055 0.000 0.219 661 L C 1.066 177.992 176.870 0.093 0.000 1.133 661 L CA 0.584 55.538 54.840 0.190 0.000 0.816 661 L CB -1.111 41.214 42.059 0.442 0.000 0.933 661 L HN 0.477 nan 8.230 nan 0.000 0.449 662 G N -0.722 108.096 108.800 0.030 0.000 2.712 662 G HA2 -0.232 3.761 3.960 0.055 0.000 0.686 662 G HA3 -0.232 3.761 3.960 0.055 0.000 0.686 662 G C 0.267 175.193 174.900 0.043 0.000 1.321 662 G CA -0.208 44.897 45.100 0.008 0.000 0.813 662 G HN -0.031 nan 8.290 nan 0.000 0.599 663 T N 0.292 114.855 114.554 0.015 0.000 2.896 663 T HA -0.004 4.379 4.350 0.055 0.000 0.263 663 T C 2.276 176.989 174.700 0.022 0.000 1.050 663 T CA 2.297 64.404 62.100 0.012 0.000 1.140 663 T CB -0.184 68.682 68.868 -0.004 0.000 0.877 663 T HN 0.788 nan 8.240 nan 0.000 0.457 664 E N -0.210 120.008 120.200 0.031 0.000 2.106 664 E HA -0.177 4.206 4.350 0.055 0.000 0.192 664 E C 1.985 178.628 176.600 0.071 0.000 0.984 664 E CA 1.036 57.456 56.400 0.034 0.000 0.806 664 E CB -0.555 29.159 29.700 0.024 0.000 0.750 664 E HN 0.538 nan 8.360 nan 0.000 0.458 665 Y N 2.065 122.338 120.300 -0.044 0.000 2.200 665 Y HA -0.121 4.462 4.550 0.056 0.000 0.290 665 Y C 2.222 178.094 175.900 -0.047 0.000 1.137 665 Y CA 0.937 59.007 58.100 -0.051 0.000 1.163 665 Y CB -0.342 38.089 38.460 -0.048 0.000 0.988 665 Y HN -0.105 nan 8.280 nan 0.000 0.518 666 V N 0.279 120.141 119.914 -0.085 0.000 2.490 666 V HA -0.324 3.829 4.120 0.055 0.000 0.250 666 V C 2.447 178.454 176.094 -0.145 0.000 1.061 666 V CA 2.486 64.706 62.300 -0.133 0.000 1.064 666 V CB -1.326 30.530 31.823 0.056 0.000 0.670 666 V HN 0.690 nan 8.190 nan 0.000 0.461 667 T N -1.490 113.012 114.554 -0.085 0.000 2.857 667 T HA -0.046 4.337 4.350 0.055 0.000 0.266 667 T C 1.969 176.601 174.700 -0.114 0.000 1.048 667 T CA 1.179 63.239 62.100 -0.067 0.000 1.139 667 T CB -0.393 68.457 68.868 -0.031 0.000 0.874 667 T HN 0.447 nan 8.240 nan 0.000 0.455 668 A N 1.791 124.524 122.820 -0.145 0.000 1.908 668 A HA 0.075 4.428 4.320 0.055 0.000 0.218 668 A C 2.366 179.807 177.584 -0.238 0.000 1.181 668 A CA 1.444 53.391 52.037 -0.149 0.000 0.627 668 A CB -0.860 18.088 19.000 -0.086 0.000 0.818 668 A HN 0.597 nan 8.150 nan 0.000 0.445 669 I N -0.381 119.929 120.570 -0.432 0.000 2.252 669 I HA -0.235 3.968 4.170 0.055 0.000 0.245 669 I C 2.991 178.904 176.117 -0.340 0.000 1.102 669 I CA 0.877 61.860 61.300 -0.529 0.000 1.385 669 I CB -0.503 36.864 38.000 -1.055 0.000 1.064 669 I HN 0.351 nan 8.210 nan 0.000 0.414 670 A N 1.487 124.158 122.820 -0.248 0.000 1.859 670 A HA -0.276 4.077 4.320 0.055 0.000 0.217 670 A C 2.137 179.695 177.584 -0.044 0.000 1.198 670 A CA 2.299 54.297 52.037 -0.064 0.000 0.629 670 A CB -0.975 18.023 19.000 -0.002 0.000 0.830 670 A HN 0.448 nan 8.150 nan 0.000 0.446 671 N N -0.425 118.242 118.700 -0.055 0.000 2.137 671 N HA -0.167 4.606 4.740 0.055 0.000 0.190 671 N C 1.625 177.123 175.510 -0.020 0.000 1.017 671 N CA 1.699 54.730 53.050 -0.030 0.000 0.859 671 N CB -0.457 38.008 38.487 -0.037 0.000 1.002 671 N HN 0.418 nan 8.380 nan 0.000 0.428 672 L N 2.089 123.281 121.223 -0.051 0.000 2.093 672 L HA -0.047 4.326 4.340 0.055 0.000 0.208 672 L C 1.811 178.711 176.870 0.051 0.000 1.085 672 L CA 1.672 56.498 54.840 -0.022 0.000 0.755 672 L CB -0.434 41.567 42.059 -0.098 0.000 0.904 672 L HN -0.091 nan 8.230 nan 0.000 0.435 673 K N 0.039 120.451 120.400 0.020 0.000 2.283 673 K HA -0.141 4.212 4.320 0.055 0.000 0.202 673 K C 1.988 178.635 176.600 0.079 0.000 1.048 673 K CA 0.903 57.229 56.287 0.066 0.000 0.948 673 K CB -0.208 32.324 32.500 0.054 0.000 0.742 673 K HN 0.440 nan 8.250 nan 0.000 0.458 674 K N 0.367 120.802 120.400 0.058 0.000 2.103 674 K HA -0.117 4.236 4.320 0.055 0.000 0.207 674 K C 2.282 178.918 176.600 0.061 0.000 1.048 674 K CA 1.205 57.522 56.287 0.050 0.000 0.930 674 K CB -0.219 32.300 32.500 0.033 0.000 0.716 674 K HN 0.082 nan 8.250 nan 0.000 0.444 675 c N 0.276 118.932 118.600 0.095 0.000 2.413 675 c HA -0.052 4.551 4.570 0.055 0.000 0.276 675 c C 1.932 176.070 174.090 0.080 0.000 1.248 675 c CA 0.520 56.908 56.329 0.099 0.000 1.742 675 c CB -0.303 42.336 42.510 0.215 0.000 2.017 675 c HN 0.391 nan 8.230 nan 0.000 0.481 682 E N 0.242 120.449 120.200 0.012 0.000 2.460 682 E HA 0.727 5.110 4.350 0.055 0.000 0.249 682 E C -1.216 175.374 176.600 -0.017 0.000 0.962 682 E CA 0.240 56.640 56.400 0.000 0.000 0.787 682 E CB 1.434 31.139 29.700 0.008 0.000 1.341 682 E HN 0.482 nan 8.360 nan 0.000 0.407 683 A N 2.394 125.189 122.820 -0.040 0.000 2.594 683 A HA 0.291 4.644 4.320 0.055 0.000 0.301 683 A C -1.126 176.399 177.584 -0.098 0.000 1.022 683 A CA -0.813 51.191 52.037 -0.055 0.000 0.738 683 A CB 0.320 19.293 19.000 -0.046 0.000 1.263 683 A HN 0.633 nan 8.150 nan 0.000 0.409 684 c N 2.264 120.805 118.600 -0.098 0.000 2.593 684 c HA 0.610 5.213 4.570 0.055 0.000 0.409 684 c C 1.690 175.657 174.090 -0.205 0.000 1.304 684 c CA 0.403 56.648 56.329 -0.140 0.000 2.007 684 c CB 0.077 42.545 42.510 -0.070 0.000 2.614 684 c HN 1.861 nan 8.230 nan 0.000 0.585 685 A N 4.223 126.801 122.820 -0.403 0.000 2.255 685 A HA 0.329 4.682 4.320 0.055 0.000 0.206 685 A C 0.196 177.310 177.584 -0.783 0.000 1.193 685 A CA 0.603 52.275 52.037 -0.609 0.000 0.794 685 A CB -0.463 18.079 19.000 -0.762 0.000 0.794 685 A HN 0.771 nan 8.150 nan 0.000 0.481 686 F N 0.000 119.935 119.950 -0.025 0.000 2.286 686 F HA 0.000 4.560 4.527 0.055 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 686 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574