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 3kj7_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 0.000 175.662 175.900 -0.396 0.000 1.272 342 Y CA 0.000 57.936 58.100 -0.274 0.000 1.940 342 Y CB 0.000 38.235 38.460 -0.375 0.000 1.050 343 T N 2.680 117.171 114.554 -0.104 0.000 3.658 343 T HA 0.169 4.508 4.350 -0.018 0.000 0.250 343 T C 0.109 174.927 174.700 0.198 0.000 1.060 343 T CA 0.564 62.686 62.100 0.037 0.000 0.962 343 T CB -0.701 68.208 68.868 0.069 0.000 1.075 343 T HN 0.100 nan 8.240 nan 0.000 0.610 344 R N 0.489 121.126 120.500 0.228 0.000 2.483 344 R HA 0.475 4.804 4.340 -0.018 0.000 0.303 344 R C -1.370 175.060 176.300 0.217 0.000 0.987 344 R CA -0.668 55.537 56.100 0.175 0.000 0.881 344 R CB 2.279 32.619 30.300 0.067 0.000 1.177 344 R HN 0.111 nan 8.270 nan 0.000 0.451 345 V N 4.170 124.169 119.914 0.140 0.000 2.407 345 V HA 0.280 4.389 4.120 -0.018 0.000 0.278 345 V C 0.070 176.199 176.094 0.058 0.000 1.037 345 V CA -0.737 61.624 62.300 0.101 0.000 0.900 345 V CB 1.740 33.606 31.823 0.071 0.000 0.983 345 V HN 0.423 nan 8.190 nan 0.000 0.459 346 V N 4.832 124.796 119.914 0.084 0.000 2.318 346 V HA 0.253 4.362 4.120 -0.018 0.000 0.271 346 V C -0.030 176.132 176.094 0.113 0.000 1.030 346 V CA -0.552 61.786 62.300 0.064 0.000 0.844 346 V CB 0.898 32.735 31.823 0.023 0.000 1.015 346 V HN 0.864 nan 8.190 nan 0.000 0.460 347 W N 4.520 125.774 121.300 -0.077 0.000 2.237 347 W HA 0.379 5.032 4.660 -0.013 0.000 0.335 347 W C -0.208 176.304 176.519 -0.011 0.000 1.230 347 W CA -0.411 56.926 57.345 -0.013 0.000 1.253 347 W CB 1.658 31.132 29.460 0.023 0.000 1.129 347 W HN 0.543 nan 8.180 nan 0.000 0.590 348 c N 4.972 123.389 118.600 -0.305 0.000 2.281 348 c HA 0.716 5.275 4.570 -0.018 0.000 0.323 348 c C 0.213 174.276 174.090 -0.046 0.000 1.270 348 c CA -0.361 55.873 56.329 -0.159 0.000 1.559 348 c CB -0.737 41.629 42.510 -0.239 0.000 2.239 348 c HN 0.561 nan 8.230 nan 0.000 0.488 349 A N 5.197 128.058 122.820 0.069 0.000 2.301 349 A HA 0.680 4.989 4.320 -0.018 0.000 0.312 349 A C -0.517 177.072 177.584 0.007 0.000 1.182 349 A CA -0.311 51.787 52.037 0.102 0.000 0.826 349 A CB 0.737 19.822 19.000 0.141 0.000 1.134 349 A HN 0.828 nan 8.150 nan 0.000 0.501 350 V N 2.841 122.751 119.914 -0.006 0.000 2.334 350 V HA 0.614 4.723 4.120 -0.018 0.000 0.267 350 V C 0.898 176.954 176.094 -0.062 0.000 1.040 350 V CA 0.836 63.098 62.300 -0.063 0.000 0.866 350 V CB -0.372 31.395 31.823 -0.094 0.000 1.019 350 V HN 1.931 nan 8.190 nan 0.000 0.468 351 G N 7.301 116.060 108.800 -0.068 0.000 2.746 351 G HA2 -0.105 3.845 3.960 -0.018 0.000 0.685 351 G HA3 -0.105 3.845 3.960 -0.018 0.000 0.685 351 G C -1.601 173.283 174.900 -0.026 0.000 1.350 351 G CA -0.184 44.877 45.100 -0.066 0.000 0.837 351 G HN 0.510 nan 8.290 nan 0.000 0.564 352 P HA -0.023 nan 4.420 nan 0.000 0.221 352 P C 1.218 178.528 177.300 0.017 0.000 1.150 352 P CA 1.659 64.758 63.100 -0.002 0.000 0.800 352 P CB 0.162 31.858 31.700 -0.007 0.000 0.787 353 E N 0.439 120.652 120.200 0.021 0.000 2.046 353 E HA -0.133 4.206 4.350 -0.018 0.000 0.190 353 E C 2.121 178.762 176.600 0.068 0.000 0.982 353 E CA 0.821 57.248 56.400 0.045 0.000 0.800 353 E CB -0.226 29.504 29.700 0.050 0.000 0.756 353 E HN 0.398 nan 8.360 nan 0.000 0.449 354 E N 0.916 121.158 120.200 0.069 0.000 2.110 354 E HA -0.241 4.098 4.350 -0.018 0.000 0.193 354 E C 2.188 178.854 176.600 0.111 0.000 0.988 354 E CA 0.795 57.256 56.400 0.102 0.000 0.804 354 E CB -0.073 29.686 29.700 0.098 0.000 0.745 354 E HN 0.258 nan 8.360 nan 0.000 0.458 355 Q N 1.446 121.290 119.800 0.075 0.000 2.061 355 Q HA -0.254 4.075 4.340 -0.018 0.000 0.204 355 Q C 2.167 178.205 176.000 0.064 0.000 0.984 355 Q CA 1.799 57.642 55.803 0.066 0.000 0.846 355 Q CB -0.020 28.738 28.738 0.032 0.000 0.902 355 Q HN 0.039 nan 8.270 nan 0.000 0.421 356 K N 0.627 121.061 120.400 0.057 0.000 2.032 356 K HA -0.225 4.085 4.320 -0.018 0.000 0.209 356 K C 2.174 178.816 176.600 0.071 0.000 1.048 356 K CA 1.826 58.143 56.287 0.051 0.000 0.927 356 K CB -0.139 32.389 32.500 0.047 0.000 0.712 356 K HN 0.063 nan 8.250 nan 0.000 0.441 357 K N 0.257 120.725 120.400 0.115 0.000 2.026 357 K HA -0.198 4.111 4.320 -0.018 0.000 0.208 357 K C 2.254 178.966 176.600 0.187 0.000 1.048 357 K CA 1.700 58.096 56.287 0.180 0.000 0.929 357 K CB -0.450 32.171 32.500 0.202 0.000 0.713 357 K HN 0.361 nan 8.250 nan 0.000 0.439 358 c N 1.514 120.228 118.600 0.191 0.000 2.413 358 c HA -0.111 4.448 4.570 -0.018 0.000 0.276 358 c C 2.612 176.741 174.090 0.065 0.000 1.248 358 c CA 1.325 57.786 56.329 0.220 0.000 1.742 358 c CB -0.823 41.821 42.510 0.223 0.000 2.017 358 c HN 0.574 nan 8.230 nan 0.000 0.481 359 Q N -0.421 119.389 119.800 0.016 0.000 2.096 359 Q HA -0.249 4.080 4.340 -0.018 0.000 0.204 359 Q C 2.382 178.304 176.000 -0.129 0.000 0.982 359 Q CA 1.885 57.657 55.803 -0.051 0.000 0.850 359 Q CB -0.223 28.497 28.738 -0.029 0.000 0.901 359 Q HN 0.746 nan 8.270 nan 0.000 0.422 360 Q N -0.667 119.039 119.800 -0.157 0.000 2.050 360 Q HA -0.200 4.130 4.340 -0.018 0.000 0.202 360 Q C 1.795 177.365 176.000 -0.717 0.000 0.980 360 Q CA 1.222 56.819 55.803 -0.342 0.000 0.840 360 Q CB -0.258 28.332 28.738 -0.246 0.000 0.898 360 Q HN 0.473 nan 8.270 nan 0.000 0.424 361 W N 1.081 121.749 121.300 -1.053 0.000 2.338 361 W HA -0.191 4.467 4.660 -0.004 0.000 0.304 361 W C 2.504 178.680 176.519 -0.571 0.000 1.212 361 W CA 1.598 58.289 57.345 -1.090 0.000 1.264 361 W CB -0.863 28.298 29.460 -0.499 0.000 1.142 361 W HN 0.014 nan 8.180 nan 0.000 0.512 362 S N -0.254 115.244 115.700 -0.338 0.000 2.359 362 S HA -0.317 4.142 4.470 -0.018 0.000 0.224 362 S C 2.014 176.473 174.600 -0.234 0.000 1.035 362 S CA 1.974 59.977 58.200 -0.330 0.000 1.018 362 S CB -0.706 62.360 63.200 -0.224 0.000 0.876 362 S HN 0.548 nan 8.310 nan 0.000 0.448 363 Q N -0.209 119.462 119.800 -0.216 0.000 2.061 363 Q HA -0.172 4.157 4.340 -0.018 0.000 0.204 363 Q C 2.188 178.101 176.000 -0.145 0.000 0.984 363 Q CA 1.623 57.331 55.803 -0.158 0.000 0.846 363 Q CB -0.221 28.428 28.738 -0.148 0.000 0.902 363 Q HN 0.500 nan 8.270 nan 0.000 0.421 364 Q N -0.014 119.638 119.800 -0.247 0.000 2.224 364 Q HA -0.082 4.247 4.340 -0.018 0.000 0.203 364 Q C 2.079 178.118 176.000 0.066 0.000 0.970 364 Q CA 1.471 57.167 55.803 -0.179 0.000 0.865 364 Q CB -0.044 28.377 28.738 -0.528 0.000 0.922 364 Q HN 0.482 nan 8.270 nan 0.000 0.445 365 S N -0.783 114.929 115.700 0.019 0.000 2.603 365 S HA 0.157 4.617 4.470 -0.018 0.000 0.220 365 S C 1.279 175.932 174.600 0.087 0.000 0.967 365 S CA 0.515 58.817 58.200 0.171 0.000 0.920 365 S CB -0.146 63.062 63.200 0.013 0.000 0.773 365 S HN 0.439 nan 8.310 nan 0.000 0.529 366 G N 1.734 110.554 108.800 0.033 0.000 2.273 366 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.280 366 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.280 366 G C 0.378 175.273 174.900 -0.009 0.000 1.047 366 G CA 0.172 45.283 45.100 0.019 0.000 0.869 366 G HN 0.574 nan 8.290 nan 0.000 0.502 367 Q N -2.424 117.345 119.800 -0.053 0.000 2.416 367 Q HA -0.222 4.107 4.340 -0.018 0.000 0.235 367 Q C 1.450 177.415 176.000 -0.058 0.000 0.773 367 Q CA 1.615 57.377 55.803 -0.070 0.000 1.286 367 Q CB -1.906 26.805 28.738 -0.045 0.000 1.556 367 Q HN 0.692 nan 8.270 nan 0.000 0.650 368 N N 0.024 118.701 118.700 -0.038 0.000 2.289 368 N HA -0.031 4.698 4.740 -0.018 0.000 0.184 368 N C 0.588 176.052 175.510 -0.077 0.000 1.016 368 N CA 0.881 53.928 53.050 -0.004 0.000 0.872 368 N CB 0.337 38.863 38.487 0.066 0.000 0.973 368 N HN 0.150 nan 8.380 nan 0.000 0.433 369 V N 0.451 120.224 119.914 -0.234 0.000 2.604 369 V HA 0.452 4.561 4.120 -0.018 0.000 0.305 369 V C 0.238 176.137 176.094 -0.325 0.000 1.043 369 V CA -0.668 61.388 62.300 -0.407 0.000 0.888 369 V CB 1.821 33.013 31.823 -1.051 0.000 0.995 369 V HN 0.222 nan 8.190 nan 0.000 0.429 370 T N 0.581 115.015 114.554 -0.200 0.000 2.858 370 T HA 0.666 5.006 4.350 -0.018 0.000 0.285 370 T C -0.702 173.961 174.700 -0.062 0.000 1.052 370 T CA -0.701 61.323 62.100 -0.127 0.000 1.009 370 T CB 1.824 70.651 68.868 -0.069 0.000 1.241 370 T HN 0.602 nan 8.240 nan 0.000 0.542 371 c N 1.359 119.944 118.600 -0.026 0.000 2.441 371 c HA 0.940 5.499 4.570 -0.018 0.000 0.318 371 c C 0.470 174.571 174.090 0.017 0.000 1.222 371 c CA -0.645 55.701 56.329 0.030 0.000 1.474 371 c CB 0.261 42.790 42.510 0.032 0.000 2.125 371 c HN 1.204 nan 8.230 nan 0.000 0.479 372 A N 2.670 125.505 122.820 0.026 0.000 2.356 372 A HA 0.950 5.259 4.320 -0.018 0.000 0.323 372 A C -0.310 177.271 177.584 -0.004 0.000 1.119 372 A CA -0.248 51.785 52.037 -0.008 0.000 0.790 372 A CB 1.005 19.985 19.000 -0.034 0.000 1.273 372 A HN 0.796 nan 8.150 nan 0.000 0.452 373 T N 0.477 115.018 114.554 -0.022 0.000 2.893 373 T HA 0.763 5.103 4.350 -0.018 0.000 0.293 373 T C -0.335 174.333 174.700 -0.053 0.000 1.027 373 T CA 0.155 62.239 62.100 -0.026 0.000 0.988 373 T CB 1.755 70.617 68.868 -0.010 0.000 1.043 373 T HN 1.481 nan 8.240 nan 0.000 0.461 374 A N 0.877 123.656 122.820 -0.069 0.000 2.532 374 A HA 0.779 5.088 4.320 -0.018 0.000 0.290 374 A C 0.956 178.486 177.584 -0.090 0.000 1.143 374 A CA -0.630 51.355 52.037 -0.087 0.000 0.728 374 A CB 1.224 20.153 19.000 -0.118 0.000 1.317 374 A HN 0.645 nan 8.150 nan 0.000 0.414 375 S N -0.482 115.163 115.700 -0.092 0.000 2.436 375 S HA 0.086 4.545 4.470 -0.018 0.000 0.228 375 S C 0.955 175.483 174.600 -0.120 0.000 1.014 375 S CA 1.503 59.646 58.200 -0.094 0.000 0.950 375 S CB -0.199 62.956 63.200 -0.076 0.000 0.784 375 S HN 1.244 nan 8.310 nan 0.000 0.504 376 T N -2.689 111.788 114.554 -0.128 0.000 2.883 376 T HA 0.379 4.718 4.350 -0.018 0.000 0.296 376 T C 0.850 175.430 174.700 -0.200 0.000 1.117 376 T CA -0.556 61.455 62.100 -0.149 0.000 1.006 376 T CB 1.353 70.159 68.868 -0.104 0.000 1.191 376 T HN -0.157 nan 8.240 nan 0.000 0.508 377 T N 1.079 115.462 114.554 -0.285 0.000 2.708 377 T HA -0.100 4.239 4.350 -0.018 0.000 0.266 377 T C 1.359 175.844 174.700 -0.357 0.000 1.037 377 T CA 1.773 63.608 62.100 -0.441 0.000 1.146 377 T CB -0.618 67.657 68.868 -0.989 0.000 0.865 377 T HN 0.708 nan 8.240 nan 0.000 0.435 378 D N 1.173 121.422 120.400 -0.251 0.000 2.133 378 D HA -0.103 4.526 4.640 -0.018 0.000 0.195 378 D C 1.954 178.087 176.300 -0.277 0.000 0.997 378 D CA 1.039 54.989 54.000 -0.084 0.000 0.840 378 D CB -0.424 40.475 40.800 0.164 0.000 0.947 378 D HN 0.311 nan 8.370 nan 0.000 0.452 379 D N -0.565 119.696 120.400 -0.231 0.000 2.144 379 D HA -0.091 4.538 4.640 -0.018 0.000 0.200 379 D C 2.172 178.312 176.300 -0.267 0.000 0.978 379 D CA 0.454 54.301 54.000 -0.255 0.000 0.833 379 D CB -0.544 40.156 40.800 -0.167 0.000 0.961 379 D HN 0.210 nan 8.370 nan 0.000 0.470 380 c N 0.377 118.833 118.600 -0.239 0.000 2.429 380 c HA -0.084 4.475 4.570 -0.018 0.000 0.277 380 c C 2.818 176.757 174.090 -0.252 0.000 1.262 380 c CA 0.111 56.303 56.329 -0.228 0.000 1.733 380 c CB -0.953 41.424 42.510 -0.221 0.000 2.010 380 c HN 0.338 nan 8.230 nan 0.000 0.483 381 I N 0.080 120.487 120.570 -0.272 0.000 2.208 381 I HA -0.203 3.956 4.170 -0.018 0.000 0.245 381 I C 2.414 178.339 176.117 -0.319 0.000 1.097 381 I CA 1.439 62.591 61.300 -0.248 0.000 1.363 381 I CB -0.547 37.362 38.000 -0.152 0.000 1.051 381 I HN 0.147 nan 8.210 nan 0.000 0.413 382 V N 1.078 120.688 119.914 -0.506 0.000 2.287 382 V HA -0.289 3.821 4.120 -0.018 0.000 0.248 382 V C 2.416 178.348 176.094 -0.271 0.000 1.053 382 V CA 1.773 63.778 62.300 -0.491 0.000 1.027 382 V CB -0.510 30.934 31.823 -0.633 0.000 0.646 382 V HN 0.370 nan 8.190 nan 0.000 0.447 383 L N -0.472 120.612 121.223 -0.232 0.000 2.042 383 L HA -0.196 4.133 4.340 -0.018 0.000 0.210 383 L C 2.488 179.274 176.870 -0.140 0.000 1.076 383 L CA 1.397 56.140 54.840 -0.162 0.000 0.749 383 L CB -0.772 41.200 42.059 -0.146 0.000 0.893 383 L HN 0.228 nan 8.230 nan 0.000 0.432 384 V N 0.173 119.992 119.914 -0.158 0.000 2.295 384 V HA -0.296 3.813 4.120 -0.018 0.000 0.246 384 V C 2.442 178.476 176.094 -0.101 0.000 1.049 384 V CA 1.702 63.924 62.300 -0.129 0.000 1.024 384 V CB -0.451 31.282 31.823 -0.149 0.000 0.648 384 V HN 0.350 nan 8.190 nan 0.000 0.447 385 L N -0.425 120.730 121.223 -0.114 0.000 2.079 385 L HA -0.214 4.115 4.340 -0.018 0.000 0.210 385 L C 2.496 179.327 176.870 -0.065 0.000 1.081 385 L CA 1.700 56.492 54.840 -0.080 0.000 0.752 385 L CB -0.640 41.371 42.059 -0.080 0.000 0.896 385 L HN 0.296 nan 8.230 nan 0.000 0.433 386 K N -0.147 120.204 120.400 -0.080 0.000 2.439 386 K HA 0.031 4.340 4.320 -0.018 0.000 0.197 386 K C 1.258 177.831 176.600 -0.046 0.000 1.041 386 K CA 0.676 56.927 56.287 -0.061 0.000 0.970 386 K CB 0.029 32.486 32.500 -0.072 0.000 0.773 386 K HN 0.462 nan 8.250 nan 0.000 0.479 387 G N 1.840 110.611 108.800 -0.048 0.000 2.136 387 G HA2 -0.273 3.677 3.960 -0.018 0.000 0.242 387 G HA3 -0.273 3.677 3.960 -0.018 0.000 0.242 387 G C 0.337 175.217 174.900 -0.033 0.000 0.989 387 G CA 0.378 45.459 45.100 -0.032 0.000 0.682 387 G HN 0.440 nan 8.290 nan 0.000 0.522 388 E N -0.344 119.826 120.200 -0.051 0.000 2.472 388 E HA 0.531 4.870 4.350 -0.018 0.000 0.196 388 E C 1.161 177.730 176.600 -0.053 0.000 1.033 388 E CA 0.658 57.029 56.400 -0.049 0.000 0.886 388 E CB 0.508 30.174 29.700 -0.057 0.000 0.944 388 E HN 0.859 nan 8.360 nan 0.000 0.492 389 A N 0.054 122.834 122.820 -0.066 0.000 2.566 389 A HA 0.365 4.674 4.320 -0.018 0.000 0.292 389 A C -0.549 176.993 177.584 -0.070 0.000 1.112 389 A CA -0.696 51.299 52.037 -0.071 0.000 0.707 389 A CB 1.351 20.284 19.000 -0.112 0.000 1.302 389 A HN -0.112 nan 8.150 nan 0.000 0.409 390 D N -0.268 120.094 120.400 -0.063 0.000 2.338 390 D HA 0.436 5.065 4.640 -0.018 0.000 0.224 390 D C 0.625 176.849 176.300 -0.127 0.000 0.967 390 D CA 1.803 55.776 54.000 -0.045 0.000 0.896 390 D CB 0.781 41.601 40.800 0.033 0.000 1.028 390 D HN 0.896 nan 8.370 nan 0.000 0.493 391 A N 0.097 122.749 122.820 -0.280 0.000 2.601 391 A HA 0.662 4.972 4.320 -0.018 0.000 0.291 391 A C -1.732 175.216 177.584 -1.060 0.000 1.075 391 A CA -0.747 50.989 52.037 -0.500 0.000 0.671 391 A CB 1.078 19.861 19.000 -0.361 0.000 1.277 391 A HN 0.139 nan 8.150 nan 0.000 0.417 392 L N -1.167 119.485 121.223 -0.951 0.000 2.775 392 L HA 0.788 5.118 4.340 -0.018 0.000 0.263 392 L C -1.071 175.583 176.870 -0.361 0.000 1.017 392 L CA -0.919 53.303 54.840 -1.030 0.000 0.891 392 L CB 1.916 43.598 42.059 -0.628 0.000 1.482 392 L HN 0.692 nan 8.230 nan 0.000 0.410 393 N N 0.954 119.620 118.700 -0.056 0.000 2.455 393 N HA 0.752 5.481 4.740 -0.018 0.000 0.280 393 N C -1.588 173.982 175.510 0.100 0.000 1.055 393 N CA -0.258 52.879 53.050 0.146 0.000 0.961 393 N CB 1.177 39.790 38.487 0.210 0.000 1.121 393 N HN 0.707 nan 8.380 nan 0.000 0.476 394 L N 1.657 122.962 121.223 0.136 0.000 2.431 394 L HA 0.363 4.693 4.340 -0.018 0.000 0.266 394 L C -0.305 176.583 176.870 0.030 0.000 0.978 394 L CA -1.218 53.690 54.840 0.115 0.000 0.822 394 L CB 1.934 44.070 42.059 0.129 0.000 1.310 394 L HN 0.619 nan 8.230 nan 0.000 0.409 395 D N 1.302 121.589 120.400 -0.190 0.000 2.419 395 D HA 0.053 4.682 4.640 -0.018 0.000 0.236 395 D C 1.349 177.700 176.300 0.085 0.000 1.165 395 D CA 0.812 54.579 54.000 -0.389 0.000 0.882 395 D CB 1.521 42.079 40.800 -0.403 0.000 1.201 395 D HN 0.632 nan 8.370 nan 0.000 0.443 396 G N 1.768 110.720 108.800 0.253 0.000 2.450 396 G HA2 -0.217 3.732 3.960 -0.018 0.000 0.220 396 G HA3 -0.217 3.732 3.960 -0.018 0.000 0.220 396 G C 1.378 176.481 174.900 0.340 0.000 1.130 396 G CA 0.726 46.063 45.100 0.396 0.000 0.760 396 G HN 0.624 nan 8.290 nan 0.000 0.557 397 G N -0.068 108.852 108.800 0.201 0.000 2.418 397 G HA2 -0.178 3.771 3.960 -0.018 0.000 0.217 397 G HA3 -0.178 3.771 3.960 -0.018 0.000 0.217 397 G C 1.592 176.568 174.900 0.127 0.000 1.158 397 G CA 0.957 46.100 45.100 0.072 0.000 0.771 397 G HN 0.408 nan 8.290 nan 0.000 0.545 398 Y N 0.573 120.957 120.300 0.141 0.000 2.242 398 Y HA 0.120 4.658 4.550 -0.020 0.000 0.291 398 Y C 2.696 178.661 175.900 0.110 0.000 1.137 398 Y CA -0.196 57.968 58.100 0.106 0.000 1.181 398 Y CB -0.536 37.957 38.460 0.055 0.000 0.989 398 Y HN 0.134 nan 8.280 nan 0.000 0.527 399 I N -1.286 119.456 120.570 0.287 0.000 2.264 399 I HA -0.375 3.784 4.170 -0.018 0.000 0.248 399 I C 2.284 178.511 176.117 0.184 0.000 1.111 399 I CA 1.608 63.044 61.300 0.226 0.000 1.382 399 I CB -0.487 37.694 38.000 0.300 0.000 1.060 399 I HN 0.170 nan 8.210 nan 0.000 0.418 400 Y N 1.672 122.044 120.300 0.120 0.000 2.097 400 Y HA -0.328 4.211 4.550 -0.019 0.000 0.282 400 Y C 2.738 178.589 175.900 -0.082 0.000 1.152 400 Y CA 2.396 60.529 58.100 0.055 0.000 1.136 400 Y CB -0.581 37.893 38.460 0.022 0.000 0.975 400 Y HN 0.061 nan 8.280 nan 0.000 0.498 401 T N 0.661 115.292 114.554 0.129 0.000 2.652 401 T HA -0.266 4.073 4.350 -0.018 0.000 0.267 401 T C 2.083 176.739 174.700 -0.074 0.000 1.039 401 T CA 1.746 63.864 62.100 0.030 0.000 1.153 401 T CB -0.899 68.080 68.868 0.185 0.000 0.863 401 T HN 0.516 nan 8.240 nan 0.000 0.428 402 A N 1.237 124.040 122.820 -0.029 0.000 1.902 402 A HA 0.106 4.415 4.320 -0.018 0.000 0.217 402 A C 2.621 180.063 177.584 -0.237 0.000 1.181 402 A CA 1.886 53.882 52.037 -0.068 0.000 0.623 402 A CB -1.288 17.694 19.000 -0.031 0.000 0.818 402 A HN 0.530 nan 8.150 nan 0.000 0.443 403 G N -0.738 107.770 108.800 -0.487 0.000 2.421 403 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.217 403 G HA3 -0.145 3.804 3.960 -0.018 0.000 0.217 403 G C 1.580 175.840 174.900 -1.067 0.000 1.143 403 G CA 0.762 45.272 45.100 -0.984 0.000 0.784 403 G HN 0.408 nan 8.290 nan 0.000 0.541 404 K N -0.067 119.789 120.400 -0.907 0.000 2.209 404 K HA -0.039 4.270 4.320 -0.018 0.000 0.204 404 K C 1.874 178.313 176.600 -0.269 0.000 1.048 404 K CA 0.668 56.643 56.287 -0.519 0.000 0.940 404 K CB -0.300 31.915 32.500 -0.475 0.000 0.729 404 K HN 0.346 nan 8.250 nan 0.000 0.451 405 c N -0.030 118.440 118.600 -0.218 0.000 2.754 405 c HA 0.240 4.799 4.570 -0.018 0.000 0.276 405 c C 1.460 175.504 174.090 -0.076 0.000 1.264 405 c CA 0.211 56.489 56.329 -0.085 0.000 1.700 405 c CB -0.596 41.929 42.510 0.025 0.000 1.885 405 c HN 0.709 nan 8.230 nan 0.000 0.607 406 G N 0.542 109.270 108.800 -0.120 0.000 2.176 406 G HA2 -0.187 3.763 3.960 -0.018 0.000 0.232 406 G HA3 -0.187 3.763 3.960 -0.018 0.000 0.232 406 G C 0.062 174.932 174.900 -0.050 0.000 0.986 406 G CA -0.356 44.706 45.100 -0.063 0.000 0.643 406 G HN 0.468 nan 8.290 nan 0.000 0.522 407 L N 1.153 122.329 121.223 -0.077 0.000 2.417 407 L HA 0.588 4.917 4.340 -0.018 0.000 0.268 407 L C 1.094 177.949 176.870 -0.024 0.000 1.158 407 L CA -0.485 54.325 54.840 -0.051 0.000 0.819 407 L CB 1.350 43.371 42.059 -0.064 0.000 1.112 407 L HN 0.326 nan 8.230 nan 0.000 0.458 408 V N 0.486 120.403 119.914 0.004 0.000 2.715 408 V HA 0.623 4.732 4.120 -0.018 0.000 0.310 408 V C -2.521 173.583 176.094 0.017 0.000 1.054 408 V CA -2.389 59.935 62.300 0.040 0.000 0.928 408 V CB 1.509 33.361 31.823 0.048 0.000 1.007 408 V HN 0.530 nan 8.190 nan 0.000 0.437 409 P HA 0.276 nan 4.420 nan 0.000 0.271 409 P C 0.200 177.475 177.300 -0.041 0.000 1.216 409 P CA 0.054 63.102 63.100 -0.087 0.000 0.776 409 P CB 1.777 33.338 31.700 -0.232 0.000 0.881 410 V N 2.456 122.353 119.914 -0.028 0.000 3.054 410 V HA 0.243 4.352 4.120 -0.018 0.000 0.227 410 V C 0.744 176.868 176.094 0.050 0.000 1.252 410 V CA 0.722 63.041 62.300 0.033 0.000 1.279 410 V CB -0.119 31.748 31.823 0.073 0.000 1.118 410 V HN 0.355 nan 8.190 nan 0.000 0.504 411 L N -0.459 120.806 121.223 0.069 0.000 2.465 411 L HA 0.850 5.179 4.340 -0.018 0.000 0.257 411 L C -0.903 176.024 176.870 0.095 0.000 0.988 411 L CA -0.566 54.329 54.840 0.091 0.000 0.827 411 L CB 2.160 44.300 42.059 0.136 0.000 1.397 411 L HN 0.169 nan 8.230 nan 0.000 0.410 412 A N 0.788 123.675 122.820 0.111 0.000 2.340 412 A HA 0.594 4.903 4.320 -0.018 0.000 0.331 412 A C -0.583 177.088 177.584 0.145 0.000 1.140 412 A CA -0.552 51.586 52.037 0.168 0.000 0.801 412 A CB 0.898 20.067 19.000 0.283 0.000 1.234 412 A HN 0.737 nan 8.150 nan 0.000 0.469 413 E N 0.974 121.280 120.200 0.176 0.000 2.529 413 E HA -0.026 4.313 4.350 -0.018 0.000 0.259 413 E C -0.502 176.109 176.600 0.019 0.000 0.966 413 E CA 0.546 56.982 56.400 0.060 0.000 0.937 413 E CB 0.362 30.118 29.700 0.093 0.000 0.923 413 E HN 0.584 nan 8.360 nan 0.000 0.468 414 N N 2.443 121.094 118.700 -0.082 0.000 2.448 414 N HA 0.148 4.877 4.740 -0.018 0.000 0.279 414 N C -0.712 174.720 175.510 -0.130 0.000 1.025 414 N CA -0.624 52.383 53.050 -0.072 0.000 0.898 414 N CB 0.972 39.422 38.487 -0.061 0.000 1.303 414 N HN 0.354 nan 8.380 nan 0.000 0.495 415 R N 1.559 121.995 120.500 -0.107 0.000 2.531 415 R HA 0.395 4.724 4.340 -0.018 0.000 0.260 415 R C -0.270 175.968 176.300 -0.104 0.000 1.144 415 R CA -0.708 55.315 56.100 -0.129 0.000 1.171 415 R CB 0.772 30.993 30.300 -0.132 0.000 1.199 415 R HN 0.205 nan 8.270 nan 0.000 0.594 416 K N 0.509 120.845 120.400 -0.106 0.000 2.355 416 K HA 0.103 4.412 4.320 -0.018 0.000 0.270 416 K C -0.093 176.456 176.600 -0.084 0.000 1.003 416 K CA 0.167 56.401 56.287 -0.088 0.000 0.957 416 K CB 1.069 33.517 32.500 -0.087 0.000 0.939 416 K HN 0.831 nan 8.250 nan 0.000 0.482 417 S N -0.699 114.961 115.700 -0.067 0.000 3.144 417 S HA 0.372 4.831 4.470 -0.018 0.000 0.325 417 S C 0.057 174.621 174.600 -0.059 0.000 1.161 417 S CA -0.281 57.881 58.200 -0.063 0.000 0.920 417 S CB 1.301 64.479 63.200 -0.037 0.000 1.340 417 S HN 0.523 nan 8.310 nan 0.000 0.681 418 S N -1.193 114.475 115.700 -0.054 0.000 2.820 418 S HA 0.416 4.875 4.470 -0.018 0.000 0.265 418 S C -0.163 174.406 174.600 -0.052 0.000 1.043 418 S CA -0.508 57.659 58.200 -0.054 0.000 1.245 418 S CB -0.090 63.070 63.200 -0.067 0.000 1.187 418 S HN 0.686 nan 8.310 nan 0.000 0.673 419 K N 0.857 121.231 120.400 -0.043 0.000 2.295 419 K HA 0.437 4.746 4.320 -0.018 0.000 0.239 419 K C -0.737 175.864 176.600 0.002 0.000 0.991 419 K CA -0.635 55.610 56.287 -0.071 0.000 0.845 419 K CB 0.735 33.173 32.500 -0.102 0.000 1.197 419 K HN 0.254 nan 8.250 nan 0.000 0.441 420 H N -0.564 118.490 119.070 -0.027 0.000 2.776 420 H HA -0.162 4.382 4.556 -0.019 0.000 0.300 420 H C 0.871 176.185 175.328 -0.024 0.000 1.161 420 H CA 0.889 56.923 56.048 -0.023 0.000 1.147 420 H CB -1.364 28.387 29.762 -0.020 0.000 1.366 420 H HN 0.648 nan 8.280 nan 0.000 0.397 421 S N -1.781 113.945 115.700 0.044 0.000 2.469 421 S HA -0.204 4.255 4.470 -0.018 0.000 0.238 421 S C 2.202 176.814 174.600 0.020 0.000 0.998 421 S CA 0.935 59.146 58.200 0.019 0.000 0.957 421 S CB 0.045 63.240 63.200 -0.009 0.000 0.764 421 S HN 0.624 nan 8.310 nan 0.000 0.514 422 S N 1.458 117.177 115.700 0.032 0.000 2.406 422 S HA 0.232 4.691 4.470 -0.018 0.000 0.224 422 S C 0.724 175.340 174.600 0.027 0.000 1.030 422 S CA -0.342 57.872 58.200 0.024 0.000 0.958 422 S CB -0.782 62.432 63.200 0.023 0.000 0.811 422 S HN 0.446 nan 8.310 nan 0.000 0.489 423 L N 2.532 123.781 121.223 0.044 0.000 2.483 423 L HA 0.240 4.569 4.340 -0.018 0.000 0.276 423 L C 0.485 177.359 176.870 0.008 0.000 1.213 423 L CA -0.266 54.589 54.840 0.023 0.000 0.843 423 L CB 0.054 42.120 42.059 0.013 0.000 1.107 423 L HN 0.228 nan 8.230 nan 0.000 0.487 424 D N 0.554 120.953 120.400 -0.002 0.000 2.423 424 D HA -0.062 4.568 4.640 -0.018 0.000 0.238 424 D C 0.943 177.235 176.300 -0.014 0.000 1.142 424 D CA -0.080 53.916 54.000 -0.007 0.000 0.884 424 D CB 1.096 41.893 40.800 -0.005 0.000 1.199 424 D HN 0.623 nan 8.370 nan 0.000 0.438 425 c N 2.869 121.458 118.600 -0.018 0.000 2.401 425 c HA -0.160 4.399 4.570 -0.018 0.000 0.276 425 c C 2.502 176.576 174.090 -0.027 0.000 1.233 425 c CA 1.029 57.341 56.329 -0.028 0.000 1.753 425 c CB -0.919 41.567 42.510 -0.040 0.000 2.029 425 c HN 0.591 nan 8.230 nan 0.000 0.478 426 V N 0.613 120.517 119.914 -0.016 0.000 2.626 426 V HA -0.121 3.988 4.120 -0.018 0.000 0.252 426 V C 2.101 178.191 176.094 -0.007 0.000 1.067 426 V CA 1.902 64.199 62.300 -0.005 0.000 1.081 426 V CB -0.519 31.308 31.823 0.007 0.000 0.686 426 V HN 0.626 nan 8.190 nan 0.000 0.468 427 L N -1.080 120.132 121.223 -0.018 0.000 2.693 427 L HA 0.232 4.561 4.340 -0.018 0.000 0.235 427 L C 1.290 178.118 176.870 -0.070 0.000 1.127 427 L CA -0.003 54.819 54.840 -0.031 0.000 0.914 427 L CB 0.135 42.180 42.059 -0.024 0.000 1.193 427 L HN 0.128 nan 8.230 nan 0.000 0.502 428 R N 2.168 122.628 120.500 -0.067 0.000 2.389 428 R HA 0.219 4.549 4.340 -0.018 0.000 0.295 428 R C -2.322 173.908 176.300 -0.118 0.000 1.075 428 R CA -1.583 54.452 56.100 -0.109 0.000 1.005 428 R CB 0.755 31.030 30.300 -0.042 0.000 0.987 428 R HN -0.157 nan 8.270 nan 0.000 0.452 429 P HA -0.002 nan 4.420 nan 0.000 0.269 429 P C -0.588 176.692 177.300 -0.032 0.000 1.209 429 P CA -0.021 63.010 63.100 -0.115 0.000 0.776 429 P CB 0.650 32.249 31.700 -0.170 0.000 0.876 430 T N -1.532 113.021 114.554 -0.001 0.000 2.904 430 T HA 0.243 4.582 4.350 -0.018 0.000 0.290 430 T C 0.686 175.387 174.700 0.002 0.000 1.018 430 T CA -0.290 61.820 62.100 0.018 0.000 1.075 430 T CB 1.037 69.942 68.868 0.062 0.000 0.986 430 T HN 0.367 nan 8.240 nan 0.000 0.523 431 E N 0.447 120.645 120.200 -0.004 0.000 2.434 431 E HA 0.406 4.745 4.350 -0.018 0.000 0.207 431 E C 0.931 177.496 176.600 -0.059 0.000 0.929 431 E CA 0.108 56.492 56.400 -0.027 0.000 1.001 431 E CB 0.418 30.101 29.700 -0.027 0.000 1.016 431 E HN 1.153 nan 8.360 nan 0.000 0.502 432 G N 0.928 109.708 108.800 -0.034 0.000 2.712 432 G HA2 -0.230 3.720 3.960 -0.018 0.000 0.686 432 G HA3 -0.230 3.720 3.960 -0.018 0.000 0.686 432 G C -0.735 174.138 174.900 -0.045 0.000 1.321 432 G CA -0.345 44.708 45.100 -0.078 0.000 0.813 432 G HN 0.203 nan 8.290 nan 0.000 0.599 433 Y N -1.536 118.697 120.300 -0.112 0.000 2.567 433 Y HA 0.833 5.374 4.550 -0.014 0.000 0.333 433 Y C 0.369 176.174 175.900 -0.158 0.000 1.106 433 Y CA -1.913 56.104 58.100 -0.138 0.000 1.157 433 Y CB 1.323 39.698 38.460 -0.141 0.000 1.277 433 Y HN 0.520 nan 8.280 nan 0.000 0.490 434 L N 3.127 124.356 121.223 0.010 0.000 2.259 434 L HA 0.582 4.911 4.340 -0.018 0.000 0.288 434 L C 0.081 176.986 176.870 0.058 0.000 1.051 434 L CA -0.990 53.795 54.840 -0.093 0.000 0.824 434 L CB 0.947 42.943 42.059 -0.106 0.000 1.206 434 L HN 0.909 nan 8.230 nan 0.000 0.429 435 A N 4.554 127.387 122.820 0.022 0.000 2.454 435 A HA 0.524 4.833 4.320 -0.018 0.000 0.260 435 A C 0.007 177.687 177.584 0.160 0.000 1.106 435 A CA -0.294 51.822 52.037 0.131 0.000 0.780 435 A CB 0.299 19.337 19.000 0.062 0.000 1.044 435 A HN 0.571 nan 8.150 nan 0.000 0.498 436 V N -0.563 119.473 119.914 0.203 0.000 3.074 436 V HA 0.948 5.057 4.120 -0.018 0.000 0.314 436 V C 0.023 176.273 176.094 0.260 0.000 1.117 436 V CA -0.562 61.859 62.300 0.201 0.000 1.014 436 V CB 1.570 33.489 31.823 0.158 0.000 1.057 436 V HN 1.561 nan 8.190 nan 0.000 0.438 437 A N 2.203 125.171 122.820 0.247 0.000 2.303 437 A HA 0.860 5.169 4.320 -0.018 0.000 0.320 437 A C -0.586 177.056 177.584 0.097 0.000 1.192 437 A CA -0.605 51.541 52.037 0.181 0.000 0.821 437 A CB 1.127 20.365 19.000 0.398 0.000 1.188 437 A HN 1.391 nan 8.150 nan 0.000 0.492 438 V N 3.108 123.032 119.914 0.016 0.000 2.555 438 V HA 0.726 4.835 4.120 -0.018 0.000 0.302 438 V C 0.178 176.319 176.094 0.078 0.000 1.038 438 V CA -0.492 61.875 62.300 0.112 0.000 0.887 438 V CB 1.198 33.147 31.823 0.211 0.000 0.991 438 V HN 1.143 nan 8.190 nan 0.000 0.434 439 V N 0.788 120.784 119.914 0.137 0.000 3.167 439 V HA 0.738 4.847 4.120 -0.018 0.000 0.310 439 V C -0.647 175.495 176.094 0.080 0.000 1.207 439 V CA -1.231 61.113 62.300 0.073 0.000 1.059 439 V CB 2.255 34.095 31.823 0.029 0.000 1.079 439 V HN 0.640 nan 8.190 nan 0.000 0.446 440 K N 1.400 121.764 120.400 -0.060 0.000 2.350 440 K HA 0.235 4.544 4.320 -0.018 0.000 0.279 440 K C 0.883 177.400 176.600 -0.138 0.000 1.027 440 K CA 0.050 56.207 56.287 -0.216 0.000 0.969 440 K CB 1.253 33.602 32.500 -0.251 0.000 0.954 440 K HN 0.891 nan 8.250 nan 0.000 0.474 441 K N 2.251 122.549 120.400 -0.171 0.000 2.074 441 K HA -0.212 4.097 4.320 -0.018 0.000 0.209 441 K C 1.560 178.108 176.600 -0.086 0.000 1.048 441 K CA 1.820 58.049 56.287 -0.096 0.000 0.926 441 K CB -0.015 32.426 32.500 -0.099 0.000 0.713 441 K HN 0.618 nan 8.250 nan 0.000 0.444 442 A N 1.097 123.846 122.820 -0.118 0.000 2.121 442 A HA -0.105 4.204 4.320 -0.018 0.000 0.218 442 A C 1.121 178.663 177.584 -0.069 0.000 1.154 442 A CA 0.864 52.847 52.037 -0.090 0.000 0.679 442 A CB -0.372 18.565 19.000 -0.105 0.000 0.795 442 A HN 0.332 nan 8.150 nan 0.000 0.458 443 N N 1.814 120.471 118.700 -0.072 0.000 3.050 443 N HA 0.089 4.819 4.740 -0.018 0.000 0.289 443 N C -0.792 174.701 175.510 -0.028 0.000 1.209 443 N CA 0.070 53.091 53.050 -0.049 0.000 1.154 443 N CB -0.417 38.039 38.487 -0.051 0.000 1.444 443 N HN 0.513 nan 8.380 nan 0.000 0.529 444 E N -0.476 119.709 120.200 -0.025 0.000 2.373 444 E HA 0.314 4.653 4.350 -0.018 0.000 0.267 444 E C 1.020 177.618 176.600 -0.003 0.000 1.032 444 E CA 0.166 56.558 56.400 -0.013 0.000 0.889 444 E CB 0.550 30.242 29.700 -0.014 0.000 0.984 444 E HN 0.522 nan 8.360 nan 0.000 0.425 445 G N 2.055 110.859 108.800 0.007 0.000 2.184 445 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.264 445 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.264 445 G C -0.056 174.856 174.900 0.020 0.000 0.975 445 G CA 0.203 45.311 45.100 0.013 0.000 0.642 445 G HN 0.389 nan 8.290 nan 0.000 0.536 446 L N 2.678 123.913 121.223 0.021 0.000 2.319 446 L HA 0.722 5.051 4.340 -0.018 0.000 0.280 446 L C 0.754 177.662 176.870 0.064 0.000 1.099 446 L CA 0.700 55.560 54.840 0.033 0.000 0.828 446 L CB 0.841 42.914 42.059 0.023 0.000 1.150 446 L HN 0.626 nan 8.230 nan 0.000 0.442 447 T N 0.881 115.486 114.554 0.085 0.000 2.838 447 T HA 0.175 4.514 4.350 -0.018 0.000 0.292 447 T C 0.717 175.537 174.700 0.199 0.000 1.113 447 T CA -0.572 61.615 62.100 0.144 0.000 1.008 447 T CB 0.333 69.282 68.868 0.134 0.000 1.259 447 T HN 0.736 nan 8.240 nan 0.000 0.520 448 W N 1.444 122.805 121.300 0.101 0.000 2.308 448 W HA -0.211 4.437 4.660 -0.019 0.000 0.301 448 W C 0.869 177.472 176.519 0.140 0.000 1.220 448 W CA 1.925 59.352 57.345 0.137 0.000 1.240 448 W CB -0.390 29.136 29.460 0.109 0.000 1.142 448 W HN 0.663 nan 8.180 nan 0.000 0.521 449 N N 0.078 118.876 118.700 0.162 0.000 2.461 449 N HA -0.088 4.641 4.740 -0.018 0.000 0.188 449 N C 1.110 176.621 175.510 0.002 0.000 1.134 449 N CA 1.397 54.489 53.050 0.069 0.000 0.878 449 N CB -0.054 38.511 38.487 0.130 0.000 0.972 449 N HN 0.136 nan 8.380 nan 0.000 0.456 450 S N -0.889 114.808 115.700 -0.006 0.000 2.754 450 S HA 0.290 4.749 4.470 -0.018 0.000 0.247 450 S C 1.395 175.958 174.600 -0.062 0.000 1.031 450 S CA -0.453 57.727 58.200 -0.034 0.000 1.014 450 S CB -0.291 62.904 63.200 -0.008 0.000 0.918 450 S HN 0.059 nan 8.310 nan 0.000 0.519 451 L N 0.750 121.927 121.223 -0.076 0.000 2.141 451 L HA 0.110 4.439 4.340 -0.018 0.000 0.209 451 L C 1.602 178.280 176.870 -0.320 0.000 1.094 451 L CA 0.747 55.575 54.840 -0.020 0.000 0.763 451 L CB -0.337 41.793 42.059 0.118 0.000 0.908 451 L HN 0.328 nan 8.230 nan 0.000 0.437 452 K N 1.195 121.208 120.400 -0.644 0.000 2.550 452 K HA -0.156 4.153 4.320 -0.018 0.000 0.280 452 K C 0.009 176.273 176.600 -0.560 0.000 0.987 452 K CA 0.636 56.237 56.287 -1.143 0.000 1.048 452 K CB 0.292 32.293 32.500 -0.832 0.000 0.879 452 K HN 0.167 nan 8.250 nan 0.000 0.491 453 D N 0.954 121.041 120.400 -0.522 0.000 3.079 453 D HA -0.167 4.462 4.640 -0.018 0.000 0.214 453 D C -0.249 176.023 176.300 -0.046 0.000 1.145 453 D CA 1.228 55.106 54.000 -0.202 0.000 0.958 453 D CB -0.349 40.354 40.800 -0.162 0.000 1.117 453 D HN 0.478 nan 8.370 nan 0.000 0.416 454 K N 0.400 120.826 120.400 0.043 0.000 2.399 454 K HA 0.470 4.779 4.320 -0.018 0.000 0.247 454 K C 0.819 177.547 176.600 0.213 0.000 1.036 454 K CA -0.362 56.000 56.287 0.125 0.000 0.977 454 K CB 0.878 33.454 32.500 0.127 0.000 1.272 454 K HN -0.033 nan 8.250 nan 0.000 0.501 455 K N 1.096 121.546 120.400 0.083 0.000 2.235 455 K HA 0.265 4.574 4.320 -0.018 0.000 0.266 455 K C -0.397 176.106 176.600 -0.161 0.000 0.980 455 K CA -0.388 55.902 56.287 0.005 0.000 0.849 455 K CB 1.465 33.950 32.500 -0.026 0.000 1.098 455 K HN 0.672 nan 8.250 nan 0.000 0.445 456 S N 0.733 116.271 115.700 -0.271 0.000 2.568 456 S HA 0.581 5.040 4.470 -0.018 0.000 0.302 456 S C -0.444 173.996 174.600 -0.266 0.000 1.082 456 S CA -0.827 57.069 58.200 -0.506 0.000 1.009 456 S CB 1.110 63.632 63.200 -1.129 0.000 1.069 456 S HN 0.599 nan 8.310 nan 0.000 0.500 457 c N 3.158 121.533 118.600 -0.375 0.000 2.340 457 c HA 0.671 5.230 4.570 -0.018 0.000 0.323 457 c C -0.379 173.607 174.090 -0.173 0.000 1.260 457 c CA -0.617 55.605 56.329 -0.180 0.000 1.464 457 c CB -0.324 42.065 42.510 -0.201 0.000 2.156 457 c HN 0.913 nan 8.230 nan 0.000 0.476 458 H N 1.108 120.276 119.070 0.162 0.000 2.637 458 H HA 0.268 4.813 4.556 -0.018 0.000 0.363 458 H C 0.905 176.311 175.328 0.129 0.000 1.131 458 H CA -0.055 56.145 56.048 0.253 0.000 1.183 458 H CB 2.101 32.079 29.762 0.361 0.000 1.637 458 H HN 0.716 nan 8.280 nan 0.000 0.531 459 T N 0.437 115.102 114.554 0.186 0.000 2.652 459 T HA 0.066 4.406 4.350 -0.018 0.000 0.267 459 T C 0.858 175.477 174.700 -0.136 0.000 1.039 459 T CA 0.939 62.989 62.100 -0.082 0.000 1.153 459 T CB 0.120 68.849 68.868 -0.232 0.000 0.863 459 T HN 0.723 nan 8.240 nan 0.000 0.428 460 A N -0.455 122.369 122.820 0.007 0.000 2.569 460 A HA 0.563 4.872 4.320 -0.018 0.000 0.292 460 A C -0.671 176.849 177.584 -0.107 0.000 1.032 460 A CA -0.788 51.265 52.037 0.027 0.000 0.669 460 A CB 0.805 19.901 19.000 0.160 0.000 1.290 460 A HN 0.352 nan 8.150 nan 0.000 0.422 461 V N 2.258 121.937 119.914 -0.392 0.000 2.814 461 V HA 0.205 4.314 4.120 -0.018 0.000 0.307 461 V C 0.933 176.711 176.094 -0.526 0.000 1.089 461 V CA 2.130 63.834 62.300 -0.992 0.000 1.212 461 V CB 0.378 31.622 31.823 -0.966 0.000 0.912 461 V HN 1.107 nan 8.190 nan 0.000 0.497 462 D N 0.990 121.061 120.400 -0.547 0.000 2.748 462 D HA -0.150 4.479 4.640 -0.018 0.000 0.189 462 D C 0.637 176.800 176.300 -0.228 0.000 0.982 462 D CA 1.314 55.204 54.000 -0.184 0.000 1.017 462 D CB -0.506 40.243 40.800 -0.085 0.000 1.076 462 D HN 0.713 nan 8.370 nan 0.000 0.446 463 R N 0.211 120.584 120.500 -0.211 0.000 2.560 463 R HA 0.463 4.792 4.340 -0.018 0.000 0.270 463 R C 1.561 177.909 176.300 0.079 0.000 1.074 463 R CA 0.189 56.164 56.100 -0.208 0.000 1.140 463 R CB 0.561 30.723 30.300 -0.231 0.000 1.073 463 R HN -0.045 nan 8.270 nan 0.000 0.527 464 T N 1.110 115.747 114.554 0.138 0.000 2.588 464 T HA -0.186 4.153 4.350 -0.018 0.000 0.261 464 T C 1.780 176.585 174.700 0.175 0.000 1.069 464 T CA 1.767 63.994 62.100 0.211 0.000 1.172 464 T CB -0.235 68.736 68.868 0.171 0.000 0.863 464 T HN 0.734 nan 8.240 nan 0.000 0.408 465 A N 1.033 124.017 122.820 0.272 0.000 1.968 465 A HA 0.258 4.567 4.320 -0.018 0.000 0.217 465 A C 2.535 180.297 177.584 0.297 0.000 1.169 465 A CA 1.580 53.794 52.037 0.295 0.000 0.638 465 A CB -1.115 18.170 19.000 0.476 0.000 0.812 465 A HN 0.529 nan 8.150 nan 0.000 0.446 466 G N -2.778 106.195 108.800 0.289 0.000 2.511 466 G HA2 -0.036 3.913 3.960 -0.018 0.000 0.217 466 G HA3 -0.036 3.913 3.960 -0.018 0.000 0.217 466 G C 1.198 176.360 174.900 0.436 0.000 1.133 466 G CA 0.993 46.301 45.100 0.346 0.000 0.792 466 G HN 0.630 nan 8.290 nan 0.000 0.539 467 W N -0.637 120.697 121.300 0.057 0.000 5.276 467 W HA 0.068 4.716 4.660 -0.019 0.000 0.176 467 W C 1.373 177.835 176.519 -0.095 0.000 1.298 467 W CA 0.149 57.473 57.345 -0.036 0.000 2.054 467 W CB -0.320 29.086 29.460 -0.090 0.000 0.717 467 W HN 0.037 nan 8.180 nan 0.000 1.057 468 N N 1.727 120.497 118.700 0.118 0.000 2.104 468 N HA -0.168 4.562 4.740 -0.018 0.000 0.190 468 N C 1.555 177.034 175.510 -0.052 0.000 1.024 468 N CA 2.182 55.248 53.050 0.027 0.000 0.853 468 N CB -0.622 37.979 38.487 0.190 0.000 1.008 468 N HN 0.102 nan 8.380 nan 0.000 0.424 469 I N 1.676 122.240 120.570 -0.010 0.000 2.110 469 I HA -0.127 4.032 4.170 -0.018 0.000 0.236 469 I C -0.616 175.436 176.117 -0.107 0.000 1.068 469 I CA 1.280 62.553 61.300 -0.045 0.000 1.333 469 I CB -2.424 35.548 38.000 -0.046 0.000 1.054 469 I HN 0.075 nan 8.210 nan 0.000 0.402 470 P HA -0.145 nan 4.420 nan 0.000 0.216 470 P C 1.882 178.985 177.300 -0.328 0.000 1.153 470 P CA 1.562 64.513 63.100 -0.248 0.000 0.848 470 P CB -0.111 31.074 31.700 -0.859 0.000 0.787 471 M N -0.631 118.635 119.600 -0.557 0.000 2.254 471 M HA 0.039 4.508 4.480 -0.018 0.000 0.265 471 M C 2.400 178.437 176.300 -0.438 0.000 1.066 471 M CA 1.488 56.377 55.300 -0.685 0.000 1.123 471 M CB -2.282 29.499 32.600 -1.364 0.000 1.388 471 M HN -0.019 nan 8.290 nan 0.000 0.425 472 G N 0.326 108.933 108.800 -0.321 0.000 2.421 472 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.216 472 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.216 472 G C 1.709 176.544 174.900 -0.108 0.000 1.171 472 G CA 0.479 45.474 45.100 -0.175 0.000 0.775 472 G HN 0.398 nan 8.290 nan 0.000 0.543 473 L N 0.011 121.193 121.223 -0.068 0.000 2.046 473 L HA -0.023 4.306 4.340 -0.018 0.000 0.208 473 L C 2.860 179.750 176.870 0.035 0.000 1.077 473 L CA 0.749 55.610 54.840 0.034 0.000 0.747 473 L CB -0.300 41.843 42.059 0.140 0.000 0.896 473 L HN 0.208 nan 8.230 nan 0.000 0.432 474 I N -1.267 119.237 120.570 -0.110 0.000 2.202 474 I HA -0.244 3.916 4.170 -0.018 0.000 0.242 474 I C 2.461 178.392 176.117 -0.309 0.000 1.091 474 I CA 0.851 61.927 61.300 -0.374 0.000 1.368 474 I CB -0.229 37.275 38.000 -0.827 0.000 1.058 474 I HN -0.014 nan 8.210 nan 0.000 0.410 475 V N 1.413 121.200 119.914 -0.211 0.000 2.287 475 V HA -0.318 3.792 4.120 -0.018 0.000 0.248 475 V C 2.195 178.252 176.094 -0.061 0.000 1.053 475 V CA 2.148 64.390 62.300 -0.097 0.000 1.027 475 V CB -0.838 30.971 31.823 -0.025 0.000 0.646 475 V HN 0.454 nan 8.190 nan 0.000 0.447 476 N N -0.042 118.628 118.700 -0.049 0.000 2.084 476 N HA -0.191 4.538 4.740 -0.018 0.000 0.190 476 N C 1.924 177.429 175.510 -0.009 0.000 1.030 476 N CA 1.574 54.612 53.050 -0.020 0.000 0.849 476 N CB -0.384 38.096 38.487 -0.011 0.000 1.012 476 N HN 0.594 nan 8.380 nan 0.000 0.423 477 Q N -0.594 119.205 119.800 -0.003 0.000 2.079 477 Q HA -0.047 4.282 4.340 -0.018 0.000 0.200 477 Q C 1.862 177.865 176.000 0.005 0.000 0.974 477 Q CA 1.694 57.513 55.803 0.026 0.000 0.840 477 Q CB -0.181 28.610 28.738 0.090 0.000 0.898 477 Q HN 0.586 nan 8.270 nan 0.000 0.430 478 T N -3.218 111.315 114.554 -0.035 0.000 3.085 478 T HA 0.121 4.460 4.350 -0.018 0.000 0.263 478 T C 1.427 176.124 174.700 -0.005 0.000 1.127 478 T CA 0.509 62.602 62.100 -0.012 0.000 1.103 478 T CB -0.006 68.850 68.868 -0.021 0.000 0.921 478 T HN 0.442 nan 8.240 nan 0.000 0.510 479 G N 0.603 109.396 108.800 -0.012 0.000 2.225 479 G HA2 -0.220 3.729 3.960 -0.018 0.000 0.267 479 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.267 479 G C 0.045 174.941 174.900 -0.006 0.000 1.024 479 G CA 0.476 45.572 45.100 -0.005 0.000 0.784 479 G HN 1.078 nan 8.290 nan 0.000 0.507 480 S N -2.176 113.516 115.700 -0.013 0.000 2.536 480 S HA 0.509 4.969 4.470 -0.018 0.000 0.287 480 S C 0.948 175.541 174.600 -0.011 0.000 1.101 480 S CA 0.056 58.248 58.200 -0.014 0.000 0.950 480 S CB 1.418 64.612 63.200 -0.011 0.000 1.056 480 S HN 0.583 nan 8.310 nan 0.000 0.481 481 c N 3.509 122.095 118.600 -0.023 0.000 2.626 481 c HA 0.427 4.987 4.570 -0.018 0.000 0.266 481 c C 1.785 175.744 174.090 -0.218 0.000 1.317 481 c CA 0.325 56.635 56.329 -0.031 0.000 1.716 481 c CB -1.681 40.816 42.510 -0.022 0.000 1.819 481 c HN 0.846 nan 8.230 nan 0.000 0.578 482 A N 0.790 123.508 122.820 -0.170 0.000 2.916 482 A HA 0.312 4.621 4.320 -0.018 0.000 0.254 482 A C 1.069 178.550 177.584 -0.172 0.000 1.544 482 A CA -0.364 51.536 52.037 -0.228 0.000 1.224 482 A CB -1.131 17.808 19.000 -0.102 0.000 1.012 482 A HN 0.726 nan 8.150 nan 0.000 0.636 483 F N -0.051 119.895 119.950 -0.006 0.000 2.494 483 F HA -0.124 4.392 4.527 -0.017 0.000 0.298 483 F C 1.495 177.345 175.800 0.084 0.000 1.106 483 F CA 0.762 58.737 58.000 -0.042 0.000 1.452 483 F CB -0.223 38.684 39.000 -0.154 0.000 1.085 483 F HN 0.453 nan 8.300 nan 0.000 0.569 484 D N 0.658 121.066 120.400 0.014 0.000 2.340 484 D HA -0.093 4.536 4.640 -0.018 0.000 0.220 484 D C 0.939 177.326 176.300 0.145 0.000 1.039 484 D CA 0.485 54.592 54.000 0.178 0.000 0.866 484 D CB -0.335 40.465 40.800 -0.000 0.000 0.913 484 D HN 0.583 nan 8.370 nan 0.000 0.523 485 E N -1.281 118.980 120.200 0.102 0.000 2.630 485 E HA 0.121 4.460 4.350 -0.018 0.000 0.218 485 E C 0.606 177.257 176.600 0.084 0.000 0.977 485 E CA -0.423 56.025 56.400 0.080 0.000 1.038 485 E CB 0.203 29.916 29.700 0.021 0.000 1.051 485 E HN 0.078 nan 8.360 nan 0.000 0.487 486 F N 0.664 120.578 119.950 -0.059 0.000 2.098 486 F HA 0.068 4.584 4.527 -0.018 0.000 0.294 486 F C 0.384 176.015 175.800 -0.282 0.000 1.107 486 F CA 0.922 58.778 58.000 -0.239 0.000 1.234 486 F CB 0.288 39.042 39.000 -0.410 0.000 1.002 486 F HN -0.192 nan 8.300 nan 0.000 0.472 487 F N 0.711 120.755 119.950 0.156 0.000 2.385 487 F HA 0.208 4.725 4.527 -0.017 0.000 0.336 487 F C 1.768 177.593 175.800 0.043 0.000 1.100 487 F CA -0.134 57.904 58.000 0.064 0.000 1.116 487 F CB 0.908 40.048 39.000 0.233 0.000 1.166 487 F HN -0.026 nan 8.300 nan 0.000 0.511 488 S N 1.562 117.368 115.700 0.176 0.000 2.359 488 S HA -0.134 4.325 4.470 -0.018 0.000 0.224 488 S C 0.339 175.022 174.600 0.138 0.000 1.035 488 S CA 0.952 59.215 58.200 0.106 0.000 1.018 488 S CB -0.308 62.925 63.200 0.056 0.000 0.876 488 S HN 0.749 nan 8.310 nan 0.000 0.448 489 Q N -0.629 119.270 119.800 0.165 0.000 2.456 489 Q HA 0.749 5.078 4.340 -0.018 0.000 0.284 489 Q C -1.571 174.528 176.000 0.165 0.000 1.061 489 Q CA -0.651 55.239 55.803 0.145 0.000 0.799 489 Q CB 2.591 31.380 28.738 0.086 0.000 1.445 489 Q HN 0.338 nan 8.270 nan 0.000 0.411 490 S N -0.105 115.696 115.700 0.169 0.000 2.638 490 S HA 0.519 4.978 4.470 -0.018 0.000 0.274 490 S C -1.643 173.059 174.600 0.169 0.000 1.157 490 S CA -0.646 57.669 58.200 0.190 0.000 0.826 490 S CB 1.737 65.132 63.200 0.326 0.000 1.139 490 S HN 0.706 nan 8.310 nan 0.000 0.474 491 c N 2.404 121.120 118.600 0.193 0.000 2.291 491 c HA 0.827 5.386 4.570 -0.018 0.000 0.322 491 c C -0.020 174.235 174.090 0.275 0.000 1.205 491 c CA -0.208 56.239 56.329 0.197 0.000 1.495 491 c CB -1.254 41.356 42.510 0.167 0.000 2.127 491 c HN 0.891 nan 8.230 nan 0.000 0.452 492 A N 8.022 130.957 122.820 0.192 0.000 2.842 492 A HA 0.636 4.945 4.320 -0.018 0.000 0.339 492 A C -2.782 174.820 177.584 0.030 0.000 1.177 492 A CA -1.116 50.984 52.037 0.105 0.000 0.797 492 A CB 0.224 19.196 19.000 -0.047 0.000 1.094 492 A HN 0.695 nan 8.150 nan 0.000 0.474 493 P HA 0.249 nan 4.420 nan 0.000 0.262 493 P C 1.227 178.547 177.300 0.033 0.000 1.182 493 P CA 2.209 65.383 63.100 0.123 0.000 0.761 493 P CB 0.798 32.680 31.700 0.303 0.000 0.795 494 G N 1.332 110.136 108.800 0.007 0.000 2.238 494 G HA2 -0.118 3.831 3.960 -0.018 0.000 0.217 494 G HA3 -0.118 3.831 3.960 -0.018 0.000 0.217 494 G C 0.452 175.307 174.900 -0.074 0.000 0.996 494 G CA 0.018 45.096 45.100 -0.037 0.000 0.632 494 G HN 0.829 nan 8.290 nan 0.000 0.503 495 A N 0.146 122.917 122.820 -0.081 0.000 2.280 495 A HA 0.555 4.865 4.320 -0.018 0.000 0.268 495 A C 0.394 177.981 177.584 0.005 0.000 1.111 495 A CA 0.617 52.625 52.037 -0.048 0.000 0.814 495 A CB 0.157 19.141 19.000 -0.027 0.000 1.093 495 A HN 0.559 nan 8.150 nan 0.000 0.498 496 D N 0.025 120.441 120.400 0.027 0.000 2.434 496 D HA 0.153 4.782 4.640 -0.018 0.000 0.252 496 D C -1.625 174.698 176.300 0.038 0.000 1.185 496 D CA -1.401 52.618 54.000 0.032 0.000 0.886 496 D CB 0.787 41.611 40.800 0.039 0.000 1.148 496 D HN 0.061 nan 8.370 nan 0.000 0.483 497 P HA -0.163 nan 4.420 nan 0.000 0.219 497 P C 0.850 178.175 177.300 0.041 0.000 1.146 497 P CA 1.560 64.682 63.100 0.036 0.000 0.808 497 P CB -0.020 31.696 31.700 0.026 0.000 0.779 498 K N -0.674 119.748 120.400 0.037 0.000 2.418 498 K HA 0.084 4.393 4.320 -0.018 0.000 0.195 498 K C 0.831 177.459 176.600 0.046 0.000 1.035 498 K CA 0.135 56.444 56.287 0.037 0.000 1.003 498 K CB -0.260 32.257 32.500 0.029 0.000 0.793 498 K HN 0.114 nan 8.250 nan 0.000 0.494 499 S N 1.218 116.951 115.700 0.055 0.000 2.645 499 S HA 0.123 4.582 4.470 -0.018 0.000 0.266 499 S C 1.195 175.845 174.600 0.083 0.000 1.258 499 S CA -0.857 57.383 58.200 0.067 0.000 0.990 499 S CB 1.444 64.690 63.200 0.076 0.000 0.967 499 S HN 0.460 nan 8.310 nan 0.000 0.556 500 R N 0.454 121.011 120.500 0.095 0.000 2.152 500 R HA -0.024 4.306 4.340 -0.018 0.000 0.232 500 R C 1.709 178.098 176.300 0.149 0.000 1.117 500 R CA 1.321 57.489 56.100 0.114 0.000 0.981 500 R CB -1.027 29.343 30.300 0.117 0.000 0.870 500 R HN 0.658 nan 8.270 nan 0.000 0.451 501 L N 0.265 121.588 121.223 0.166 0.000 2.362 501 L HA -0.076 4.254 4.340 -0.018 0.000 0.219 501 L C 1.565 178.525 176.870 0.149 0.000 1.134 501 L CA 0.517 55.475 54.840 0.196 0.000 0.807 501 L CB 0.012 42.202 42.059 0.217 0.000 0.927 501 L HN 0.356 nan 8.230 nan 0.000 0.447 502 c N -1.467 117.203 118.600 0.118 0.000 3.038 502 c HA 0.298 4.858 4.570 -0.018 0.000 0.279 502 c C 2.718 176.870 174.090 0.103 0.000 1.276 502 c CA -0.083 56.308 56.329 0.104 0.000 1.697 502 c CB -0.309 42.248 42.510 0.078 0.000 2.032 502 c HN 0.540 nan 8.230 nan 0.000 0.636 503 A N 0.950 123.830 122.820 0.100 0.000 1.978 503 A HA -0.113 4.197 4.320 -0.018 0.000 0.220 503 A C 1.856 179.491 177.584 0.086 0.000 1.170 503 A CA 1.530 53.618 52.037 0.084 0.000 0.636 503 A CB -0.423 18.624 19.000 0.078 0.000 0.810 503 A HN 0.633 nan 8.150 nan 0.000 0.448 504 L N -0.629 120.649 121.223 0.092 0.000 2.567 504 L HA 0.042 4.371 4.340 -0.018 0.000 0.225 504 L C 0.384 177.355 176.870 0.169 0.000 1.119 504 L CA -0.660 54.228 54.840 0.081 0.000 0.871 504 L CB -0.323 41.742 42.059 0.009 0.000 1.036 504 L HN 0.296 nan 8.230 nan 0.000 0.459 505 c N 0.333 119.049 118.600 0.193 0.000 2.657 505 c HA 0.330 4.890 4.570 -0.018 0.000 0.404 505 c C 1.672 175.875 174.090 0.188 0.000 1.291 505 c CA 0.019 56.503 56.329 0.257 0.000 2.218 505 c CB 0.941 43.555 42.510 0.172 0.000 2.687 505 c HN 0.542 nan 8.230 nan 0.000 0.634 506 A N 1.500 124.382 122.820 0.104 0.000 2.358 506 A HA 0.577 4.886 4.320 -0.018 0.000 0.223 506 A C 1.140 178.689 177.584 -0.059 0.000 1.218 506 A CA 0.987 53.014 52.037 -0.016 0.000 0.942 506 A CB -0.723 18.161 19.000 -0.192 0.000 1.005 506 A HN 2.043 nan 8.150 nan 0.000 0.514 507 G N 0.992 109.761 108.800 -0.052 0.000 2.601 507 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.252 507 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.252 507 G C -0.164 174.689 174.900 -0.078 0.000 1.294 507 G CA 0.296 45.368 45.100 -0.047 0.000 0.912 507 G HN 1.045 nan 8.290 nan 0.000 0.574 508 D N -0.852 119.515 120.400 -0.054 0.000 2.469 508 D HA 0.411 5.040 4.640 -0.018 0.000 0.278 508 D C 1.156 177.428 176.300 -0.046 0.000 1.231 508 D CA 0.283 54.253 54.000 -0.051 0.000 1.075 508 D CB -0.056 40.723 40.800 -0.034 0.000 1.121 508 D HN 0.252 nan 8.370 nan 0.000 0.571 509 D N -0.905 119.476 120.400 -0.032 0.000 2.158 509 D HA -0.177 4.452 4.640 -0.018 0.000 0.197 509 D C 1.603 177.894 176.300 -0.016 0.000 0.995 509 D CA 1.364 55.351 54.000 -0.021 0.000 0.846 509 D CB -0.066 40.728 40.800 -0.009 0.000 0.941 509 D HN 0.493 nan 8.370 nan 0.000 0.456 510 Q N -0.863 118.928 119.800 -0.015 0.000 2.403 510 Q HA 0.204 4.533 4.340 -0.018 0.000 0.203 510 Q C 1.024 177.018 176.000 -0.011 0.000 0.932 510 Q CA 0.440 56.237 55.803 -0.010 0.000 0.945 510 Q CB 0.789 29.522 28.738 -0.008 0.000 1.045 510 Q HN 0.311 nan 8.270 nan 0.000 0.511 511 G N 1.257 110.047 108.800 -0.017 0.000 2.153 511 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.252 511 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.252 511 G C 0.089 174.983 174.900 -0.011 0.000 0.994 511 G CA 0.072 45.163 45.100 -0.014 0.000 0.698 511 G HN 0.247 nan 8.290 nan 0.000 0.521 512 L N -0.443 120.771 121.223 -0.014 0.000 2.421 512 L HA 0.466 4.795 4.340 -0.018 0.000 0.263 512 L C 0.926 177.786 176.870 -0.017 0.000 1.122 512 L CA -0.106 54.727 54.840 -0.013 0.000 0.804 512 L CB 0.623 42.674 42.059 -0.014 0.000 1.150 512 L HN 0.127 nan 8.230 nan 0.000 0.457 513 D N 0.077 120.468 120.400 -0.015 0.000 2.945 513 D HA -0.179 4.450 4.640 -0.018 0.000 0.225 513 D C 0.304 176.597 176.300 -0.011 0.000 1.158 513 D CA 0.890 54.879 54.000 -0.019 0.000 0.805 513 D CB -0.760 40.021 40.800 -0.032 0.000 1.098 513 D HN 0.479 nan 8.370 nan 0.000 0.426 514 K N 0.042 120.442 120.400 0.000 0.000 2.491 514 K HA 0.091 4.400 4.320 -0.018 0.000 0.279 514 K C 0.927 177.544 176.600 0.028 0.000 1.026 514 K CA 0.795 57.092 56.287 0.017 0.000 1.070 514 K CB 0.215 32.730 32.500 0.025 0.000 0.887 514 K HN 0.496 nan 8.250 nan 0.000 0.481 515 c N 2.477 121.106 118.600 0.049 0.000 4.593 515 c HA -0.183 4.376 4.570 -0.018 0.000 0.263 515 c C 0.565 174.681 174.090 0.043 0.000 1.378 515 c CA 0.409 56.776 56.329 0.064 0.000 1.666 515 c CB -2.608 39.938 42.510 0.060 0.000 1.603 515 c HN 0.694 nan 8.230 nan 0.000 0.704 516 V N -0.298 119.623 119.914 0.011 0.000 2.655 516 V HA 0.424 4.533 4.120 -0.018 0.000 0.300 516 V C -0.993 175.072 176.094 -0.048 0.000 1.044 516 V CA -0.396 61.886 62.300 -0.029 0.000 1.095 516 V CB 0.636 32.421 31.823 -0.064 0.000 0.952 516 V HN 0.421 nan 8.190 nan 0.000 0.485 517 P HA 0.224 nan 4.420 nan 0.000 0.218 517 P C -0.885 176.064 177.300 -0.584 0.000 1.793 517 P CA 0.174 63.239 63.100 -0.059 0.000 0.941 517 P CB -0.585 31.169 31.700 0.089 0.000 1.919 518 N N -1.677 116.495 118.700 -0.880 0.000 2.934 518 N HA 0.102 4.831 4.740 -0.018 0.000 0.253 518 N C 0.630 175.670 175.510 -0.784 0.000 1.466 518 N CA -0.745 51.705 53.050 -1.000 0.000 0.858 518 N CB 0.036 38.274 38.487 -0.414 0.000 1.459 518 N HN -0.206 nan 8.380 nan 0.000 0.532 519 S N -0.863 114.606 115.700 -0.384 0.000 2.500 519 S HA -0.089 4.371 4.470 -0.018 0.000 0.239 519 S C 1.048 175.637 174.600 -0.017 0.000 0.989 519 S CA 0.513 58.695 58.200 -0.031 0.000 0.951 519 S CB -0.467 62.779 63.200 0.076 0.000 0.759 519 S HN 0.568 nan 8.310 nan 0.000 0.523 520 K N 0.894 121.247 120.400 -0.079 0.000 2.147 520 K HA -0.030 4.279 4.320 -0.018 0.000 0.205 520 K C 0.824 177.397 176.600 -0.044 0.000 1.049 520 K CA 1.088 57.344 56.287 -0.051 0.000 0.936 520 K CB -0.154 32.308 32.500 -0.062 0.000 0.722 520 K HN 0.518 nan 8.250 nan 0.000 0.446 521 E N 2.093 122.270 120.200 -0.038 0.000 2.299 521 E HA -0.048 4.291 4.350 -0.018 0.000 0.272 521 E C 0.672 177.262 176.600 -0.018 0.000 1.043 521 E CA 0.226 56.621 56.400 -0.010 0.000 0.895 521 E CB 1.160 30.892 29.700 0.053 0.000 1.011 521 E HN -0.015 nan 8.360 nan 0.000 0.432 522 K N 3.598 123.895 120.400 -0.172 0.000 2.089 522 K HA -0.219 4.090 4.320 -0.018 0.000 0.210 522 K C 0.249 176.655 176.600 -0.322 0.000 1.048 522 K CA 1.542 57.615 56.287 -0.357 0.000 0.926 522 K CB -0.121 31.959 32.500 -0.700 0.000 0.714 522 K HN 0.630 nan 8.250 nan 0.000 0.448 523 Y N -0.741 119.568 120.300 0.016 0.000 2.583 523 Y HA 0.126 4.664 4.550 -0.019 0.000 0.294 523 Y C -0.221 175.720 175.900 0.068 0.000 1.170 523 Y CA -1.005 57.094 58.100 -0.002 0.000 1.265 523 Y CB -0.725 37.725 38.460 -0.017 0.000 1.119 523 Y HN 0.050 nan 8.280 nan 0.000 0.522 524 Y N 1.238 121.596 120.300 0.096 0.000 2.346 524 Y HA 0.465 5.003 4.550 -0.020 0.000 0.330 524 Y C 1.012 176.967 175.900 0.092 0.000 1.178 524 Y CA 0.654 58.807 58.100 0.088 0.000 1.331 524 Y CB 0.248 38.741 38.460 0.055 0.000 1.253 524 Y HN 0.421 nan 8.280 nan 0.000 0.529 525 G N 3.823 112.059 108.800 -0.940 0.000 2.741 525 G HA2 -0.347 3.602 3.960 -0.018 0.000 0.222 525 G HA3 -0.347 3.602 3.960 -0.018 0.000 0.222 525 G C -0.096 174.661 174.900 -0.239 0.000 1.364 525 G CA 0.067 44.718 45.100 -0.748 0.000 0.866 525 G HN 0.747 nan 8.290 nan 0.000 0.555 526 Y N 0.355 120.629 120.300 -0.043 0.000 2.053 526 Y HA -0.155 4.384 4.550 -0.018 0.000 0.277 526 Y C 3.484 179.441 175.900 0.095 0.000 1.159 526 Y CA 2.790 60.907 58.100 0.028 0.000 1.125 526 Y CB -1.205 37.255 38.460 -0.000 0.000 0.969 526 Y HN 0.607 nan 8.280 nan 0.000 0.492 527 T N -0.760 113.972 114.554 0.296 0.000 2.777 527 T HA -0.116 4.223 4.350 -0.018 0.000 0.266 527 T C 2.266 177.098 174.700 0.221 0.000 1.040 527 T CA 1.345 63.645 62.100 0.333 0.000 1.141 527 T CB -0.992 68.089 68.868 0.355 0.000 0.868 527 T HN 0.568 nan 8.240 nan 0.000 0.444 528 G N 1.144 110.026 108.800 0.136 0.000 2.418 528 G HA2 -0.030 3.920 3.960 -0.018 0.000 0.217 528 G HA3 -0.030 3.920 3.960 -0.018 0.000 0.217 528 G C 1.819 176.786 174.900 0.112 0.000 1.158 528 G CA 0.846 46.001 45.100 0.092 0.000 0.771 528 G HN 0.577 nan 8.290 nan 0.000 0.545 529 A N 0.195 123.078 122.820 0.105 0.000 1.930 529 A HA 0.125 4.434 4.320 -0.018 0.000 0.217 529 A C 2.148 179.770 177.584 0.063 0.000 1.175 529 A CA 1.398 53.478 52.037 0.072 0.000 0.627 529 A CB -0.502 18.556 19.000 0.097 0.000 0.815 529 A HN 0.351 nan 8.150 nan 0.000 0.443 530 F N 0.598 120.545 119.950 -0.004 0.000 2.186 530 F HA -0.097 4.420 4.527 -0.017 0.000 0.299 530 F C 2.297 178.072 175.800 -0.043 0.000 1.090 530 F CA 1.681 59.686 58.000 0.008 0.000 1.307 530 F CB -0.228 38.825 39.000 0.089 0.000 1.019 530 F HN 0.220 nan 8.300 nan 0.000 0.489 531 R N -0.533 119.777 120.500 -0.316 0.000 2.081 531 R HA -0.213 4.116 4.340 -0.018 0.000 0.235 531 R C 2.626 178.692 176.300 -0.390 0.000 1.131 531 R CA 1.651 57.302 56.100 -0.748 0.000 0.960 531 R CB -1.204 28.344 30.300 -1.253 0.000 0.856 531 R HN 0.521 nan 8.270 nan 0.000 0.436 532 c N 0.636 118.995 118.600 -0.402 0.000 2.401 532 c HA -0.128 4.431 4.570 -0.018 0.000 0.276 532 c C 2.555 176.395 174.090 -0.416 0.000 1.233 532 c CA 1.063 56.966 56.329 -0.710 0.000 1.753 532 c CB -1.107 40.963 42.510 -0.734 0.000 2.029 532 c HN 0.660 nan 8.230 nan 0.000 0.478 533 L N 2.032 123.072 121.223 -0.305 0.000 2.044 533 L HA 0.156 4.486 4.340 -0.018 0.000 0.205 533 L C 2.717 179.483 176.870 -0.174 0.000 1.075 533 L CA 2.556 57.263 54.840 -0.221 0.000 0.747 533 L CB -1.090 40.871 42.059 -0.163 0.000 0.903 533 L HN 0.340 nan 8.230 nan 0.000 0.435 534 A N -0.657 122.027 122.820 -0.227 0.000 1.948 534 A HA -0.252 4.057 4.320 -0.018 0.000 0.220 534 A C 2.082 179.663 177.584 -0.005 0.000 1.177 534 A CA 2.076 54.089 52.037 -0.040 0.000 0.636 534 A CB -0.712 18.327 19.000 0.064 0.000 0.815 534 A HN 0.671 nan 8.150 nan 0.000 0.449 535 E N -0.661 119.510 120.200 -0.050 0.000 2.489 535 E HA 0.015 4.354 4.350 -0.018 0.000 0.193 535 E C -0.485 176.079 176.600 -0.061 0.000 1.057 535 E CA 0.235 56.624 56.400 -0.019 0.000 0.866 535 E CB 0.042 29.748 29.700 0.009 0.000 0.916 535 E HN 0.467 nan 8.360 nan 0.000 0.500 536 D N -0.493 119.847 120.400 -0.100 0.000 3.012 536 D HA -0.170 4.459 4.640 -0.018 0.000 0.222 536 D C 0.989 177.221 176.300 -0.113 0.000 1.167 536 D CA 0.460 54.398 54.000 -0.104 0.000 0.854 536 D CB -1.412 39.342 40.800 -0.077 0.000 1.107 536 D HN 0.143 nan 8.370 nan 0.000 0.421 537 V N -0.630 119.183 119.914 -0.168 0.000 2.453 537 V HA 0.010 4.119 4.120 -0.018 0.000 0.247 537 V C 1.765 177.753 176.094 -0.177 0.000 1.048 537 V CA 2.000 64.188 62.300 -0.186 0.000 1.049 537 V CB 0.054 31.676 31.823 -0.334 0.000 0.672 537 V HN 0.387 nan 8.190 nan 0.000 0.457 538 G N -1.494 107.179 108.800 -0.213 0.000 2.511 538 G HA2 0.398 4.347 3.960 -0.018 0.000 0.318 538 G HA3 0.398 4.347 3.960 -0.018 0.000 0.318 538 G C -0.260 174.546 174.900 -0.157 0.000 1.210 538 G CA -0.219 44.771 45.100 -0.183 0.000 0.969 538 G HN 0.085 nan 8.290 nan 0.000 0.484 539 D N -1.123 119.194 120.400 -0.138 0.000 2.271 539 D HA 0.030 4.659 4.640 -0.018 0.000 0.206 539 D C 0.487 176.704 176.300 -0.137 0.000 0.967 539 D CA 0.857 54.792 54.000 -0.108 0.000 0.867 539 D CB 1.203 41.967 40.800 -0.060 0.000 0.960 539 D HN 0.120 nan 8.370 nan 0.000 0.509 540 V N 0.021 119.793 119.914 -0.236 0.000 2.888 540 V HA 0.659 4.769 4.120 -0.018 0.000 0.309 540 V C -1.713 174.070 176.094 -0.518 0.000 1.114 540 V CA -0.774 61.310 62.300 -0.361 0.000 0.940 540 V CB 1.980 33.546 31.823 -0.429 0.000 1.021 540 V HN 0.041 nan 8.190 nan 0.000 0.426 541 A N 5.694 128.242 122.820 -0.453 0.000 2.331 541 A HA 0.866 5.175 4.320 -0.018 0.000 0.320 541 A C -1.248 176.069 177.584 -0.445 0.000 1.138 541 A CA -0.380 51.436 52.037 -0.368 0.000 0.790 541 A CB 0.886 19.852 19.000 -0.055 0.000 1.206 541 A HN 0.742 nan 8.150 nan 0.000 0.470 542 F N 3.039 122.968 119.950 -0.034 0.000 2.334 542 F HA 0.460 4.976 4.527 -0.019 0.000 0.365 542 F C 0.750 176.640 175.800 0.149 0.000 1.124 542 F CA -0.220 57.818 58.000 0.064 0.000 1.166 542 F CB 1.007 40.028 39.000 0.034 0.000 1.355 542 F HN 0.533 nan 8.300 nan 0.000 0.532 543 V N 0.084 120.183 119.914 0.308 0.000 3.426 543 V HA 0.686 4.795 4.120 -0.018 0.000 0.305 543 V C -0.728 175.537 176.094 0.284 0.000 1.350 543 V CA -1.270 61.234 62.300 0.340 0.000 1.013 543 V CB 1.867 33.852 31.823 0.269 0.000 1.191 543 V HN 0.449 nan 8.190 nan 0.000 0.479 544 K N -0.341 120.136 120.400 0.128 0.000 2.238 544 K HA 0.492 4.801 4.320 -0.018 0.000 0.239 544 K C 0.628 177.203 176.600 -0.042 0.000 0.987 544 K CA -0.040 56.266 56.287 0.033 0.000 0.857 544 K CB 1.637 34.056 32.500 -0.135 0.000 1.154 544 K HN 0.658 nan 8.250 nan 0.000 0.439 545 N N 1.061 119.766 118.700 0.008 0.000 2.061 545 N HA -0.264 4.465 4.740 -0.018 0.000 0.193 545 N C 0.778 176.299 175.510 0.017 0.000 1.030 545 N CA 2.381 55.454 53.050 0.039 0.000 0.856 545 N CB -0.137 38.371 38.487 0.036 0.000 1.023 545 N HN 0.656 nan 8.380 nan 0.000 0.424 546 D N -0.983 119.349 120.400 -0.112 0.000 2.149 546 D HA -0.146 4.483 4.640 -0.018 0.000 0.198 546 D C 1.560 177.767 176.300 -0.156 0.000 0.990 546 D CA 1.678 55.591 54.000 -0.145 0.000 0.839 546 D CB -0.438 40.213 40.800 -0.249 0.000 0.948 546 D HN 0.441 nan 8.370 nan 0.000 0.460 547 T N 1.244 115.638 114.554 -0.267 0.000 2.720 547 T HA -0.119 4.220 4.350 -0.018 0.000 0.268 547 T C 2.380 176.739 174.700 -0.568 0.000 1.037 547 T CA 0.806 62.707 62.100 -0.332 0.000 1.144 547 T CB -0.380 68.326 68.868 -0.270 0.000 0.864 547 T HN 0.005 nan 8.240 nan 0.000 0.444 548 V N -0.220 119.320 119.914 -0.623 0.000 2.261 548 V HA -0.177 3.932 4.120 -0.018 0.000 0.246 548 V C 2.171 177.937 176.094 -0.548 0.000 1.047 548 V CA 1.515 63.267 62.300 -0.913 0.000 1.015 548 V CB -0.856 30.635 31.823 -0.552 0.000 0.642 548 V HN 0.555 nan 8.190 nan 0.000 0.446 549 W N 0.495 121.593 121.300 -0.336 0.000 2.358 549 W HA -0.120 4.525 4.660 -0.026 0.000 0.303 549 W C 2.524 178.927 176.519 -0.194 0.000 1.208 549 W CA 1.492 58.712 57.345 -0.209 0.000 1.274 549 W CB -0.413 28.953 29.460 -0.157 0.000 1.138 549 W HN 0.246 nan 8.180 nan 0.000 0.515 550 E N -0.601 119.597 120.200 -0.005 0.000 2.418 550 E HA -0.098 4.241 4.350 -0.018 0.000 0.197 550 E C 0.933 177.486 176.600 -0.078 0.000 1.026 550 E CA 0.607 56.982 56.400 -0.041 0.000 0.862 550 E CB -0.217 29.447 29.700 -0.060 0.000 0.799 550 E HN 0.335 nan 8.360 nan 0.000 0.518 551 N N 0.582 119.196 118.700 -0.144 0.000 2.238 551 N HA 0.035 4.764 4.740 -0.018 0.000 0.235 551 N C -0.514 174.951 175.510 -0.074 0.000 1.209 551 N CA 0.243 53.232 53.050 -0.103 0.000 0.879 551 N CB 1.346 39.861 38.487 0.048 0.000 1.136 551 N HN 0.054 nan 8.380 nan 0.000 0.517 552 T N -2.656 111.837 114.554 -0.102 0.000 2.901 552 T HA 0.351 4.690 4.350 -0.018 0.000 0.293 552 T C 0.052 174.710 174.700 -0.070 0.000 1.084 552 T CA -0.557 61.502 62.100 -0.069 0.000 1.008 552 T CB 1.689 70.480 68.868 -0.129 0.000 1.170 552 T HN -0.052 nan 8.240 nan 0.000 0.509 553 N N 0.257 118.930 118.700 -0.045 0.000 2.727 553 N HA -0.133 4.596 4.740 -0.018 0.000 0.249 553 N C 1.076 176.569 175.510 -0.028 0.000 1.048 553 N CA 1.940 54.968 53.050 -0.036 0.000 0.714 553 N CB -1.515 36.942 38.487 -0.050 0.000 0.959 553 N HN 1.732 nan 8.380 nan 0.000 0.544 554 G N -1.378 107.399 108.800 -0.037 0.000 2.159 554 G HA2 -0.359 3.590 3.960 -0.018 0.000 0.256 554 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.256 554 G C 0.740 175.617 174.900 -0.039 0.000 0.977 554 G CA 0.461 45.538 45.100 -0.037 0.000 0.652 554 G HN 0.453 nan 8.290 nan 0.000 0.531 555 E N 0.116 120.291 120.200 -0.042 0.000 2.347 555 E HA 0.009 4.348 4.350 -0.018 0.000 0.196 555 E C 2.300 178.869 176.600 -0.052 0.000 1.008 555 E CA 1.212 57.592 56.400 -0.034 0.000 0.852 555 E CB 0.121 29.811 29.700 -0.017 0.000 0.783 555 E HN 0.564 nan 8.360 nan 0.000 0.505 556 S N -0.650 114.997 115.700 -0.088 0.000 2.591 556 S HA -0.062 4.397 4.470 -0.018 0.000 0.235 556 S C 1.394 175.932 174.600 -0.105 0.000 1.074 556 S CA 1.907 60.039 58.200 -0.113 0.000 0.925 556 S CB 0.064 63.135 63.200 -0.215 0.000 0.818 556 S HN 0.317 nan 8.310 nan 0.000 0.535 557 T N -0.801 113.685 114.554 -0.114 0.000 9.266 557 T HA -0.231 4.108 4.350 -0.018 0.000 0.342 557 T C 0.341 174.979 174.700 -0.103 0.000 1.919 557 T CA 1.328 63.376 62.100 -0.087 0.000 2.973 557 T CB -2.733 66.108 68.868 -0.046 0.000 2.373 557 T HN 1.353 nan 8.240 nan 0.000 1.071 558 A N 2.315 125.037 122.820 -0.163 0.000 2.498 558 A HA 0.511 4.821 4.320 -0.018 0.000 0.239 558 A C 1.330 178.791 177.584 -0.207 0.000 1.068 558 A CA 0.603 52.542 52.037 -0.164 0.000 0.766 558 A CB -0.046 18.828 19.000 -0.209 0.000 1.003 558 A HN 0.775 nan 8.150 nan 0.000 0.497 559 D N 1.645 122.016 120.400 -0.048 0.000 2.154 559 D HA -0.312 4.317 4.640 -0.018 0.000 0.190 559 D C 1.528 177.852 176.300 0.040 0.000 1.003 559 D CA 2.099 56.111 54.000 0.019 0.000 0.849 559 D CB -0.485 40.377 40.800 0.104 0.000 0.942 559 D HN 0.862 nan 8.370 nan 0.000 0.446 560 W N 0.716 122.051 121.300 0.059 0.000 2.467 560 W HA 0.280 4.932 4.660 -0.013 0.000 0.275 560 W C 1.702 178.264 176.519 0.070 0.000 1.239 560 W CA 0.704 58.087 57.345 0.063 0.000 1.266 560 W CB -0.589 28.918 29.460 0.078 0.000 1.112 560 W HN 0.158 nan 8.180 nan 0.000 0.576 561 A N 1.052 123.387 122.820 -0.808 0.000 2.115 561 A HA 0.049 4.358 4.320 -0.018 0.000 0.211 561 A C 2.073 179.472 177.584 -0.309 0.000 1.169 561 A CA 0.330 51.912 52.037 -0.758 0.000 0.787 561 A CB -0.357 17.890 19.000 -1.253 0.000 0.858 561 A HN 0.121 nan 8.150 nan 0.000 0.474 562 K N 0.133 120.394 120.400 -0.232 0.000 2.071 562 K HA -0.235 4.074 4.320 -0.018 0.000 0.217 562 K C 0.994 177.554 176.600 -0.066 0.000 1.054 562 K CA 1.841 58.058 56.287 -0.118 0.000 0.937 562 K CB -0.144 32.314 32.500 -0.070 0.000 0.719 562 K HN 0.355 nan 8.250 nan 0.000 0.454 563 N N 0.320 118.998 118.700 -0.037 0.000 2.230 563 N HA 0.112 4.842 4.740 -0.018 0.000 0.202 563 N C -0.577 174.950 175.510 0.027 0.000 1.119 563 N CA 0.042 53.090 53.050 -0.002 0.000 0.851 563 N CB 0.296 38.788 38.487 0.009 0.000 0.990 563 N HN 0.044 nan 8.380 nan 0.000 0.497 564 L N 0.896 122.146 121.223 0.045 0.000 2.367 564 L HA 0.244 4.573 4.340 -0.018 0.000 0.275 564 L C 0.765 177.716 176.870 0.136 0.000 1.129 564 L CA -0.085 54.844 54.840 0.149 0.000 0.839 564 L CB 0.681 42.884 42.059 0.240 0.000 1.133 564 L HN -0.197 nan 8.230 nan 0.000 0.453 565 K N 3.373 123.875 120.400 0.170 0.000 2.206 565 K HA 0.281 4.590 4.320 -0.018 0.000 0.264 565 K C 0.704 177.421 176.600 0.195 0.000 0.967 565 K CA -0.517 55.833 56.287 0.105 0.000 0.844 565 K CB 1.753 34.278 32.500 0.040 0.000 1.099 565 K HN 0.505 nan 8.250 nan 0.000 0.441 566 R N 1.226 121.758 120.500 0.054 0.000 2.117 566 R HA -0.127 4.202 4.340 -0.018 0.000 0.243 566 R C 1.249 177.595 176.300 0.077 0.000 1.143 566 R CA 1.363 57.458 56.100 -0.008 0.000 0.968 566 R CB 0.225 30.329 30.300 -0.326 0.000 0.863 566 R HN 0.562 nan 8.270 nan 0.000 0.444 567 E N 0.380 120.596 120.200 0.026 0.000 2.409 567 E HA -0.130 4.209 4.350 -0.018 0.000 0.198 567 E C 0.505 177.105 176.600 -0.000 0.000 1.024 567 E CA 0.790 57.196 56.400 0.010 0.000 0.861 567 E CB 0.060 29.754 29.700 -0.011 0.000 0.788 567 E HN 0.290 nan 8.360 nan 0.000 0.521 568 D N -0.788 119.604 120.400 -0.013 0.000 2.340 568 D HA 0.017 4.647 4.640 -0.018 0.000 0.220 568 D C -0.221 175.808 176.300 -0.451 0.000 1.039 568 D CA 0.289 54.153 54.000 -0.227 0.000 0.866 568 D CB 0.016 40.624 40.800 -0.320 0.000 0.913 568 D HN 0.047 nan 8.370 nan 0.000 0.523 569 F N 0.320 120.267 119.950 -0.005 0.000 2.522 569 F HA 0.479 4.997 4.527 -0.015 0.000 0.324 569 F C 0.815 176.624 175.800 0.014 0.000 1.077 569 F CA -0.984 57.029 58.000 0.022 0.000 0.944 569 F CB 1.650 40.701 39.000 0.086 0.000 1.175 569 F HN -0.519 nan 8.300 nan 0.000 0.468 570 R N 1.898 122.520 120.500 0.202 0.000 2.807 570 R HA 0.636 4.966 4.340 -0.018 0.000 0.276 570 R C -1.313 175.076 176.300 0.148 0.000 0.979 570 R CA -1.016 55.165 56.100 0.134 0.000 0.928 570 R CB 2.241 32.589 30.300 0.079 0.000 1.191 570 R HN 0.631 nan 8.270 nan 0.000 0.471 571 L N 2.640 123.937 121.223 0.123 0.000 2.322 571 L HA 0.532 4.861 4.340 -0.018 0.000 0.279 571 L C 0.026 176.967 176.870 0.117 0.000 1.036 571 L CA -0.834 54.080 54.840 0.123 0.000 0.807 571 L CB 0.967 43.095 42.059 0.115 0.000 1.226 571 L HN 0.247 nan 8.230 nan 0.000 0.433 572 L N 2.315 123.626 121.223 0.147 0.000 2.257 572 L HA 0.374 4.704 4.340 -0.018 0.000 0.290 572 L C -0.449 176.497 176.870 0.126 0.000 1.044 572 L CA -0.490 54.461 54.840 0.185 0.000 0.810 572 L CB 1.106 43.352 42.059 0.311 0.000 1.193 572 L HN 0.670 nan 8.230 nan 0.000 0.425 573 c N 3.102 121.741 118.600 0.066 0.000 2.398 573 c HA 0.256 4.815 4.570 -0.018 0.000 0.364 573 c C 2.044 176.064 174.090 -0.117 0.000 1.219 573 c CA -0.777 55.522 56.329 -0.049 0.000 2.312 573 c CB 1.088 43.569 42.510 -0.049 0.000 2.428 573 c HN 0.829 nan 8.230 nan 0.000 0.564 574 L N 1.530 122.573 121.223 -0.300 0.000 2.191 574 L HA -0.126 4.203 4.340 -0.018 0.000 0.212 574 L C 1.996 178.752 176.870 -0.190 0.000 1.103 574 L CA 1.455 56.012 54.840 -0.472 0.000 0.769 574 L CB -0.440 41.322 42.059 -0.495 0.000 0.908 574 L HN 0.826 nan 8.230 nan 0.000 0.438 575 D N -0.496 119.848 120.400 -0.094 0.000 2.336 575 D HA 0.003 4.633 4.640 -0.018 0.000 0.229 575 D C 1.415 177.743 176.300 0.046 0.000 1.061 575 D CA 0.757 54.746 54.000 -0.018 0.000 0.875 575 D CB 0.013 40.795 40.800 -0.029 0.000 0.904 575 D HN 0.250 nan 8.370 nan 0.000 0.525 576 G N -0.974 107.884 108.800 0.096 0.000 2.157 576 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.248 576 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.248 576 G C 0.394 175.357 174.900 0.105 0.000 0.979 576 G CA 0.345 45.535 45.100 0.149 0.000 0.650 576 G HN 0.497 nan 8.290 nan 0.000 0.529 577 T N 0.503 115.099 114.554 0.071 0.000 2.899 577 T HA 0.624 4.963 4.350 -0.018 0.000 0.284 577 T C 0.551 175.290 174.700 0.065 0.000 1.004 577 T CA -0.174 61.957 62.100 0.053 0.000 1.043 577 T CB 0.799 69.683 68.868 0.025 0.000 1.013 577 T HN 0.374 nan 8.240 nan 0.000 0.518 578 R N 1.863 122.397 120.500 0.057 0.000 2.445 578 R HA 0.545 4.874 4.340 -0.018 0.000 0.308 578 R C -0.424 175.906 176.300 0.050 0.000 0.961 578 R CA -0.698 55.438 56.100 0.061 0.000 0.862 578 R CB 1.496 31.831 30.300 0.057 0.000 1.144 578 R HN 0.444 nan 8.270 nan 0.000 0.447 579 K N 2.798 123.233 120.400 0.057 0.000 2.385 579 K HA 0.457 4.766 4.320 -0.018 0.000 0.248 579 K C -2.622 174.019 176.600 0.068 0.000 0.955 579 K CA -2.248 54.071 56.287 0.054 0.000 0.816 579 K CB 2.228 34.757 32.500 0.048 0.000 1.250 579 K HN 0.238 nan 8.250 nan 0.000 0.434 580 P HA -0.089 nan 4.420 nan 0.000 0.270 580 P C 0.761 178.118 177.300 0.095 0.000 1.223 580 P CA -0.319 62.823 63.100 0.069 0.000 0.785 580 P CB 0.443 32.177 31.700 0.058 0.000 0.923 581 V N -1.136 118.827 119.914 0.081 0.000 3.444 581 V HA -0.100 4.009 4.120 -0.018 0.000 0.271 581 V C 1.415 177.697 176.094 0.312 0.000 1.188 581 V CA 1.902 64.273 62.300 0.119 0.000 1.168 581 V CB -2.005 29.793 31.823 -0.041 0.000 0.810 581 V HN 0.639 nan 8.190 nan 0.000 0.500 582 T N -2.762 111.966 114.554 0.289 0.000 3.067 582 T HA 0.074 4.413 4.350 -0.018 0.000 0.261 582 T C 1.190 176.022 174.700 0.219 0.000 1.110 582 T CA 0.715 63.053 62.100 0.396 0.000 1.113 582 T CB -0.207 68.837 68.868 0.292 0.000 0.917 582 T HN 0.453 nan 8.240 nan 0.000 0.499 583 E N 0.980 121.276 120.200 0.162 0.000 2.394 583 E HA 0.515 4.854 4.350 -0.018 0.000 0.191 583 E C 1.711 178.374 176.600 0.105 0.000 1.044 583 E CA -0.009 56.454 56.400 0.104 0.000 0.939 583 E CB -0.196 29.549 29.700 0.073 0.000 1.089 583 E HN 0.638 nan 8.360 nan 0.000 0.456 584 A N 0.361 123.264 122.820 0.138 0.000 2.019 584 A HA -0.235 4.074 4.320 -0.018 0.000 0.219 584 A C 2.093 179.804 177.584 0.211 0.000 1.164 584 A CA 1.328 53.458 52.037 0.154 0.000 0.644 584 A CB -0.130 18.959 19.000 0.148 0.000 0.805 584 A HN 0.144 nan 8.150 nan 0.000 0.449 585 Q N 0.490 120.376 119.800 0.143 0.000 2.364 585 Q HA -0.076 4.254 4.340 -0.018 0.000 0.207 585 Q C 1.809 177.910 176.000 0.168 0.000 0.970 585 Q CA 1.759 57.665 55.803 0.171 0.000 0.888 585 Q CB -0.271 28.503 28.738 0.060 0.000 0.951 585 Q HN 0.730 nan 8.270 nan 0.000 0.469 586 S N -3.177 112.553 115.700 0.049 0.000 2.603 586 S HA 0.191 4.651 4.470 -0.018 0.000 0.232 586 S C 0.427 174.928 174.600 -0.165 0.000 1.016 586 S CA -0.164 57.997 58.200 -0.066 0.000 0.976 586 S CB 0.188 63.371 63.200 -0.027 0.000 0.921 586 S HN 0.270 nan 8.310 nan 0.000 0.516 587 c N 4.310 122.824 118.600 -0.144 0.000 3.421 587 c HA 0.511 5.070 4.570 -0.018 0.000 0.194 587 c C -0.438 173.603 174.090 -0.081 0.000 1.418 587 c CA -0.505 55.745 56.329 -0.133 0.000 1.226 587 c CB -1.179 41.319 42.510 -0.020 0.000 1.875 587 c HN 0.737 nan 8.230 nan 0.000 0.561 588 H N 0.426 119.474 119.070 -0.037 0.000 2.834 588 H HA 0.470 5.015 4.556 -0.018 0.000 0.369 588 H C 0.081 175.354 175.328 -0.093 0.000 1.174 588 H CA -0.882 55.144 56.048 -0.037 0.000 1.165 588 H CB 0.987 30.729 29.762 -0.034 0.000 1.820 588 H HN 0.259 nan 8.280 nan 0.000 0.558 589 L N -0.078 121.201 121.223 0.094 0.000 2.249 589 L HA 0.336 4.666 4.340 -0.018 0.000 0.207 589 L C 0.896 177.772 176.870 0.010 0.000 1.090 589 L CA 1.008 55.824 54.840 -0.040 0.000 0.802 589 L CB 0.021 42.065 42.059 -0.025 0.000 0.947 589 L HN 0.792 nan 8.230 nan 0.000 0.453 590 A N -1.031 121.834 122.820 0.075 0.000 2.544 590 A HA 0.570 4.879 4.320 -0.018 0.000 0.291 590 A C -1.512 175.945 177.584 -0.211 0.000 1.055 590 A CA -0.468 51.545 52.037 -0.040 0.000 0.651 590 A CB 1.035 19.945 19.000 -0.150 0.000 1.296 590 A HN -0.245 nan 8.150 nan 0.000 0.431 591 V N 0.790 120.530 119.914 -0.290 0.000 2.435 591 V HA 0.689 4.798 4.120 -0.018 0.000 0.290 591 V C 0.618 176.447 176.094 -0.442 0.000 1.030 591 V CA 0.108 62.178 62.300 -0.384 0.000 0.881 591 V CB 1.179 32.797 31.823 -0.341 0.000 0.983 591 V HN 1.570 nan 8.190 nan 0.000 0.445 592 A N 7.506 129.945 122.820 -0.635 0.000 2.312 592 A HA 0.902 5.211 4.320 -0.018 0.000 0.328 592 A C -2.587 174.619 177.584 -0.631 0.000 1.158 592 A CA -1.891 49.659 52.037 -0.810 0.000 0.821 592 A CB 1.016 19.228 19.000 -1.313 0.000 1.170 592 A HN 0.622 nan 8.150 nan 0.000 0.490 593 P HA 0.097 nan 4.420 nan 0.000 0.276 593 P C -0.627 176.739 177.300 0.111 0.000 1.230 593 P CA -0.413 62.573 63.100 -0.191 0.000 0.776 593 P CB 0.451 32.023 31.700 -0.214 0.000 0.888 594 N N 1.507 120.357 118.700 0.250 0.000 2.395 594 N HA -0.029 4.701 4.740 -0.018 0.000 0.246 594 N C 0.485 176.394 175.510 0.665 0.000 1.246 594 N CA 0.306 53.663 53.050 0.511 0.000 0.879 594 N CB -0.329 38.365 38.487 0.345 0.000 1.098 594 N HN 0.459 nan 8.380 nan 0.000 0.444 595 H N -0.006 119.337 119.070 0.455 0.000 3.038 595 H HA 0.236 4.783 4.556 -0.015 0.000 0.338 595 H C -0.060 175.462 175.328 0.323 0.000 1.041 595 H CA -0.091 56.181 56.048 0.373 0.000 1.394 595 H CB 0.508 30.453 29.762 0.305 0.000 1.357 595 H HN 0.531 nan 8.280 nan 0.000 0.600 596 A N 2.910 125.940 122.820 0.351 0.000 2.539 596 A HA 0.409 4.718 4.320 -0.018 0.000 0.296 596 A C -0.709 176.974 177.584 0.164 0.000 1.073 596 A CA -0.755 51.393 52.037 0.186 0.000 0.700 596 A CB 1.253 20.166 19.000 -0.146 0.000 1.296 596 A HN 0.449 nan 8.150 nan 0.000 0.405 597 V N 1.649 121.678 119.914 0.192 0.000 2.572 597 V HA 0.407 4.516 4.120 -0.018 0.000 0.291 597 V C 0.527 176.649 176.094 0.047 0.000 1.039 597 V CA 0.171 62.581 62.300 0.184 0.000 1.055 597 V CB 0.728 32.756 31.823 0.343 0.000 0.969 597 V HN 1.158 nan 8.190 nan 0.000 0.482 598 V N 2.599 122.504 119.914 -0.015 0.000 2.864 598 V HA 1.067 5.176 4.120 -0.018 0.000 0.314 598 V C -0.236 175.816 176.094 -0.069 0.000 1.073 598 V CA -0.110 62.168 62.300 -0.037 0.000 0.956 598 V CB 2.043 33.844 31.823 -0.037 0.000 1.023 598 V HN 1.051 nan 8.190 nan 0.000 0.435 599 S N 2.645 118.320 115.700 -0.042 0.000 2.688 599 S HA 0.663 5.122 4.470 -0.018 0.000 0.275 599 S C -0.624 173.961 174.600 -0.024 0.000 1.175 599 S CA -1.230 56.943 58.200 -0.044 0.000 0.818 599 S CB 1.537 64.729 63.200 -0.013 0.000 1.157 599 S HN 0.975 nan 8.310 nan 0.000 0.482 600 R N 0.826 121.315 120.500 -0.018 0.000 2.643 600 R HA 0.312 4.641 4.340 -0.018 0.000 0.270 600 R C 1.668 177.976 176.300 0.013 0.000 1.061 600 R CA 0.506 56.603 56.100 -0.004 0.000 1.107 600 R CB 0.624 30.923 30.300 -0.001 0.000 0.999 600 R HN 0.820 nan 8.270 nan 0.000 0.460 601 S N 1.972 117.681 115.700 0.015 0.000 2.374 601 S HA -0.186 4.273 4.470 -0.018 0.000 0.227 601 S C 1.182 175.797 174.600 0.024 0.000 1.037 601 S CA 2.002 60.215 58.200 0.022 0.000 1.024 601 S CB -0.204 63.009 63.200 0.022 0.000 0.861 601 S HN 0.764 nan 8.310 nan 0.000 0.456 602 D N 0.047 120.462 120.400 0.025 0.000 2.309 602 D HA -0.104 4.525 4.640 -0.018 0.000 0.212 602 D C 1.605 177.930 176.300 0.042 0.000 0.968 602 D CA 0.583 54.600 54.000 0.028 0.000 0.882 602 D CB -0.251 40.569 40.800 0.034 0.000 0.918 602 D HN 0.387 nan 8.370 nan 0.000 0.503 603 R N 0.055 120.589 120.500 0.055 0.000 2.365 603 R HA 0.332 4.662 4.340 -0.018 0.000 0.223 603 R C 2.055 178.407 176.300 0.087 0.000 0.899 603 R CA 0.505 56.661 56.100 0.094 0.000 1.059 603 R CB -0.069 30.290 30.300 0.098 0.000 1.086 603 R HN 0.167 nan 8.270 nan 0.000 0.522 604 A N 1.573 124.427 122.820 0.057 0.000 1.892 604 A HA -0.154 4.155 4.320 -0.018 0.000 0.218 604 A C 2.304 179.924 177.584 0.061 0.000 1.188 604 A CA 2.088 54.156 52.037 0.052 0.000 0.631 604 A CB -0.502 18.522 19.000 0.041 0.000 0.822 604 A HN 0.280 nan 8.150 nan 0.000 0.447 605 A N -1.441 121.414 122.820 0.059 0.000 1.902 605 A HA -0.217 4.093 4.320 -0.018 0.000 0.217 605 A C 2.151 179.795 177.584 0.099 0.000 1.181 605 A CA 1.791 53.864 52.037 0.060 0.000 0.623 605 A CB -0.925 18.093 19.000 0.031 0.000 0.818 605 A HN 0.826 nan 8.150 nan 0.000 0.443 606 H N -0.641 118.439 119.070 0.017 0.000 2.403 606 H HA -0.035 4.511 4.556 -0.017 0.000 0.298 606 H C 1.932 177.316 175.328 0.094 0.000 1.059 606 H CA 1.510 57.580 56.048 0.037 0.000 1.363 606 H CB 0.157 29.933 29.762 0.023 0.000 1.410 606 H HN 0.220 nan 8.280 nan 0.000 0.528 607 V N 1.523 121.346 119.914 -0.151 0.000 2.332 607 V HA -0.249 3.860 4.120 -0.018 0.000 0.248 607 V C 2.509 178.623 176.094 0.034 0.000 1.055 607 V CA 2.263 64.514 62.300 -0.082 0.000 1.038 607 V CB -0.611 31.251 31.823 0.064 0.000 0.651 607 V HN 0.500 nan 8.190 nan 0.000 0.450 608 E N -0.043 120.194 120.200 0.061 0.000 2.051 608 E HA -0.313 4.026 4.350 -0.018 0.000 0.192 608 E C 2.324 178.976 176.600 0.086 0.000 0.991 608 E CA 1.723 58.178 56.400 0.092 0.000 0.799 608 E CB -0.177 29.571 29.700 0.079 0.000 0.748 608 E HN 0.712 nan 8.360 nan 0.000 0.449 609 Q N 0.364 120.206 119.800 0.070 0.000 2.030 609 Q HA -0.182 4.148 4.340 -0.018 0.000 0.204 609 Q C 2.245 178.309 176.000 0.107 0.000 0.986 609 Q CA 2.239 58.095 55.803 0.089 0.000 0.843 609 Q CB -0.067 28.739 28.738 0.114 0.000 0.904 609 Q HN 0.266 nan 8.270 nan 0.000 0.420 610 V N 0.874 120.827 119.914 0.065 0.000 2.332 610 V HA -0.270 3.839 4.120 -0.018 0.000 0.248 610 V C 2.376 178.582 176.094 0.186 0.000 1.055 610 V CA 1.404 63.771 62.300 0.111 0.000 1.038 610 V CB -0.541 31.273 31.823 -0.014 0.000 0.651 610 V HN 0.326 nan 8.190 nan 0.000 0.450 611 L N -0.835 120.495 121.223 0.178 0.000 2.056 611 L HA -0.104 4.225 4.340 -0.018 0.000 0.207 611 L C 2.238 179.196 176.870 0.148 0.000 1.078 611 L CA 1.697 56.663 54.840 0.211 0.000 0.749 611 L CB -0.823 41.387 42.059 0.252 0.000 0.901 611 L HN 0.227 nan 8.230 nan 0.000 0.433 612 L N -1.535 119.768 121.223 0.132 0.000 2.042 612 L HA -0.283 4.046 4.340 -0.018 0.000 0.210 612 L C 2.632 179.562 176.870 0.101 0.000 1.076 612 L CA 1.470 56.370 54.840 0.101 0.000 0.749 612 L CB -0.725 41.390 42.059 0.093 0.000 0.893 612 L HN 0.377 nan 8.230 nan 0.000 0.432 613 H N -0.429 118.666 119.070 0.042 0.000 2.357 613 H HA -0.131 4.417 4.556 -0.014 0.000 0.301 613 H C 2.348 177.675 175.328 -0.000 0.000 1.082 613 H CA 1.391 57.450 56.048 0.017 0.000 1.342 613 H CB 0.164 29.946 29.762 0.033 0.000 1.389 613 H HN 0.159 nan 8.280 nan 0.000 0.511 614 Q N 0.331 120.129 119.800 -0.005 0.000 2.124 614 Q HA -0.183 4.146 4.340 -0.018 0.000 0.202 614 Q C 2.357 178.282 176.000 -0.125 0.000 0.977 614 Q CA 1.894 57.715 55.803 0.030 0.000 0.850 614 Q CB -0.294 28.695 28.738 0.419 0.000 0.901 614 Q HN 0.873 nan 8.270 nan 0.000 0.429 615 Q N -0.737 118.991 119.800 -0.119 0.000 2.172 615 Q HA 0.059 4.388 4.340 -0.018 0.000 0.200 615 Q C 1.933 177.828 176.000 -0.174 0.000 0.964 615 Q CA 1.170 56.873 55.803 -0.167 0.000 0.855 615 Q CB -0.333 28.393 28.738 -0.019 0.000 0.918 615 Q HN 0.195 nan 8.270 nan 0.000 0.444 616 A N 1.613 124.327 122.820 -0.175 0.000 1.978 616 A HA -0.118 4.191 4.320 -0.018 0.000 0.220 616 A C 2.105 179.506 177.584 -0.304 0.000 1.170 616 A CA 1.354 53.281 52.037 -0.184 0.000 0.636 616 A CB -0.550 18.372 19.000 -0.131 0.000 0.810 616 A HN 0.415 nan 8.150 nan 0.000 0.448 617 L N -3.073 117.831 121.223 -0.531 0.000 2.145 617 L HA 0.068 4.397 4.340 -0.018 0.000 0.201 617 L C 1.489 177.904 176.870 -0.759 0.000 1.075 617 L CA 0.922 55.268 54.840 -0.824 0.000 0.773 617 L CB -0.227 40.971 42.059 -1.434 0.000 0.936 617 L HN 0.409 nan 8.230 nan 0.000 0.451 618 F N -0.611 119.232 119.950 -0.179 0.000 2.746 618 F HA 0.370 4.881 4.527 -0.027 0.000 0.320 618 F C 1.401 176.941 175.800 -0.433 0.000 1.097 618 F CA -0.725 57.126 58.000 -0.249 0.000 1.195 618 F CB -0.692 38.205 39.000 -0.172 0.000 1.056 618 F HN -0.138 nan 8.300 nan 0.000 0.562 619 G N 0.396 109.039 108.800 -0.262 0.000 2.516 619 G HA2 0.098 4.048 3.960 -0.018 0.000 0.276 619 G HA3 0.098 4.048 3.960 -0.018 0.000 0.276 619 G C 1.114 176.007 174.900 -0.011 0.000 1.390 619 G CA -0.180 44.806 45.100 -0.189 0.000 1.050 619 G HN 0.152 nan 8.290 nan 0.000 0.519 620 K N -0.537 119.948 120.400 0.140 0.000 2.015 620 K HA -0.164 4.145 4.320 -0.018 0.000 0.220 620 K C 1.225 177.826 176.600 0.002 0.000 1.055 620 K CA 2.014 58.339 56.287 0.063 0.000 0.951 620 K CB -0.135 32.388 32.500 0.039 0.000 0.725 620 K HN 0.345 nan 8.250 nan 0.000 0.449 621 N N 0.609 119.304 118.700 -0.009 0.000 2.378 621 N HA 0.129 4.858 4.740 -0.018 0.000 0.243 621 N C -0.619 174.866 175.510 -0.042 0.000 1.137 621 N CA 0.386 53.422 53.050 -0.024 0.000 0.862 621 N CB 0.626 39.100 38.487 -0.021 0.000 1.116 621 N HN 0.331 nan 8.380 nan 0.000 0.499 622 G N 0.456 109.221 108.800 -0.058 0.000 2.414 622 G HA2 -0.056 3.893 3.960 -0.018 0.000 0.236 622 G HA3 -0.056 3.893 3.960 -0.018 0.000 0.236 622 G C 1.062 175.905 174.900 -0.094 0.000 1.293 622 G CA -0.205 44.833 45.100 -0.104 0.000 0.869 622 G HN 0.098 nan 8.290 nan 0.000 0.556 623 K N 0.947 121.265 120.400 -0.135 0.000 2.113 623 K HA -0.106 4.204 4.320 -0.018 0.000 0.208 623 K C 1.550 178.113 176.600 -0.061 0.000 1.047 623 K CA 1.809 58.035 56.287 -0.102 0.000 0.928 623 K CB 0.118 32.539 32.500 -0.132 0.000 0.716 623 K HN 0.432 nan 8.250 nan 0.000 0.446 624 N N -1.263 117.399 118.700 -0.062 0.000 2.177 624 N HA 0.021 4.750 4.740 -0.018 0.000 0.218 624 N C 0.762 176.374 175.510 0.171 0.000 1.182 624 N CA 0.003 53.103 53.050 0.083 0.000 0.882 624 N CB 0.025 38.628 38.487 0.193 0.000 1.052 624 N HN 0.162 nan 8.380 nan 0.000 0.519 625 c N 1.936 120.589 118.600 0.088 0.000 2.581 625 c HA 0.027 4.587 4.570 -0.018 0.000 0.287 625 c C -0.600 173.499 174.090 0.014 0.000 1.241 625 c CA 1.093 57.451 56.329 0.050 0.000 1.747 625 c CB -1.049 41.442 42.510 -0.032 0.000 2.090 625 c HN 0.183 nan 8.230 nan 0.000 0.460 626 P HA -0.089 nan 4.420 nan 0.000 0.223 626 P C 0.844 178.149 177.300 0.008 0.000 1.140 626 P CA 1.965 65.060 63.100 -0.008 0.000 0.783 626 P CB -0.214 31.483 31.700 -0.006 0.000 0.759 627 D N -2.428 117.993 120.400 0.035 0.000 3.050 627 D HA 0.051 4.681 4.640 -0.018 0.000 0.281 627 D C 1.424 177.766 176.300 0.071 0.000 1.246 627 D CA 0.544 54.572 54.000 0.046 0.000 1.073 627 D CB 0.539 41.368 40.800 0.048 0.000 1.382 627 D HN -0.026 nan 8.370 nan 0.000 0.433 628 K N -0.974 119.496 120.400 0.117 0.000 2.216 628 K HA 0.176 4.485 4.320 -0.018 0.000 0.207 628 K C 0.024 176.738 176.600 0.191 0.000 1.041 628 K CA 0.143 56.520 56.287 0.149 0.000 0.966 628 K CB 1.345 33.963 32.500 0.197 0.000 0.955 628 K HN 0.011 nan 8.250 nan 0.000 0.468 629 F N 0.394 120.345 119.950 0.002 0.000 2.635 629 F HA 0.291 4.822 4.527 0.006 0.000 0.314 629 F C -1.850 173.901 175.800 -0.081 0.000 1.119 629 F CA -1.219 56.699 58.000 -0.137 0.000 1.000 629 F CB 1.355 40.105 39.000 -0.417 0.000 1.278 629 F HN -0.059 nan 8.300 nan 0.000 0.446 630 c N 7.060 125.103 118.600 -0.928 0.000 2.281 630 c HA 0.365 4.925 4.570 -0.018 0.000 0.323 630 c C 1.256 174.617 174.090 -1.216 0.000 1.270 630 c CA -0.697 55.172 56.329 -0.768 0.000 1.559 630 c CB 0.383 42.654 42.510 -0.399 0.000 2.239 630 c HN 0.969 nan 8.230 nan 0.000 0.488 631 L N 2.484 123.056 121.223 -1.085 0.000 2.217 631 L HA 0.137 4.466 4.340 -0.018 0.000 0.211 631 L C 1.132 177.533 176.870 -0.783 0.000 1.107 631 L CA 2.067 56.232 54.840 -1.125 0.000 0.783 631 L CB -0.372 40.874 42.059 -1.355 0.000 0.919 631 L HN 0.646 nan 8.230 nan 0.000 0.442 632 F N -0.258 119.486 119.950 -0.344 0.000 2.668 632 F HA 0.343 4.848 4.527 -0.037 0.000 0.297 632 F C 0.504 176.220 175.800 -0.141 0.000 1.124 632 F CA -0.650 57.232 58.000 -0.196 0.000 1.353 632 F CB -0.505 38.369 39.000 -0.210 0.000 0.992 632 F HN -0.150 nan 8.300 nan 0.000 0.524 633 K N 0.172 120.523 120.400 -0.082 0.000 2.328 633 K HA 0.676 4.985 4.320 -0.018 0.000 0.246 633 K C 0.265 176.835 176.600 -0.050 0.000 0.955 633 K CA -0.343 55.911 56.287 -0.055 0.000 0.817 633 K CB 1.956 34.406 32.500 -0.084 0.000 1.208 633 K HN -0.045 nan 8.250 nan 0.000 0.432 634 S N -0.935 114.771 115.700 0.011 0.000 2.586 634 S HA 0.080 4.539 4.470 -0.018 0.000 0.218 634 S C -0.935 173.700 174.600 0.059 0.000 0.761 634 S CA -0.815 57.410 58.200 0.041 0.000 0.999 634 S CB -0.589 62.658 63.200 0.079 0.000 1.634 634 S HN 0.641 nan 8.310 nan 0.000 0.482 635 E N 1.289 121.513 120.200 0.041 0.000 2.246 635 E HA -0.201 4.138 4.350 -0.018 0.000 0.173 635 E C 0.054 176.698 176.600 0.074 0.000 1.532 635 E CA 0.603 57.032 56.400 0.048 0.000 0.672 635 E CB -2.505 27.225 29.700 0.050 0.000 1.078 635 E HN 0.650 nan 8.360 nan 0.000 0.338 636 T N -0.793 113.806 114.554 0.075 0.000 4.107 636 T HA -0.308 4.031 4.350 -0.018 0.000 0.332 636 T C 0.803 175.594 174.700 0.153 0.000 0.795 636 T CA 1.935 64.098 62.100 0.104 0.000 1.900 636 T CB -0.656 68.274 68.868 0.103 0.000 1.940 636 T HN 0.496 nan 8.240 nan 0.000 0.832 637 K N 0.415 120.901 120.400 0.144 0.000 2.374 637 K HA 0.179 4.488 4.320 -0.018 0.000 0.196 637 K C 0.741 177.450 176.600 0.183 0.000 1.023 637 K CA 0.127 56.516 56.287 0.170 0.000 1.103 637 K CB 0.082 32.671 32.500 0.149 0.000 0.848 637 K HN 0.569 nan 8.250 nan 0.000 0.528 638 N N 1.617 120.420 118.700 0.171 0.000 2.705 638 N HA -0.189 4.541 4.740 -0.018 0.000 0.255 638 N C -1.208 174.426 175.510 0.208 0.000 1.008 638 N CA 0.042 53.210 53.050 0.197 0.000 0.742 638 N CB -1.154 37.472 38.487 0.232 0.000 0.906 638 N HN 0.181 nan 8.380 nan 0.000 0.541 639 L N 0.852 122.183 121.223 0.180 0.000 2.276 639 L HA 0.346 4.675 4.340 -0.018 0.000 0.286 639 L C 1.566 178.525 176.870 0.149 0.000 1.061 639 L CA -0.537 54.400 54.840 0.162 0.000 0.807 639 L CB 0.860 43.003 42.059 0.140 0.000 1.177 639 L HN 0.330 nan 8.230 nan 0.000 0.429 640 L N 1.468 122.750 121.223 0.098 0.000 3.417 640 L HA -0.338 3.991 4.340 -0.018 0.000 0.368 640 L C -0.369 176.244 176.870 -0.427 0.000 0.810 640 L CA 1.480 56.269 54.840 -0.085 0.000 3.108 640 L CB -1.080 40.929 42.059 -0.083 0.000 0.687 640 L HN 0.418 nan 8.230 nan 0.000 0.756 641 F N -0.698 119.406 119.950 0.257 0.000 2.613 641 F HA 0.467 4.982 4.527 -0.019 0.000 0.314 641 F C 0.542 176.457 175.800 0.190 0.000 1.075 641 F CA -1.018 57.138 58.000 0.261 0.000 0.945 641 F CB 0.690 39.887 39.000 0.329 0.000 1.310 641 F HN -0.160 nan 8.300 nan 0.000 0.467 642 N N 1.469 120.358 118.700 0.315 0.000 2.492 642 N HA 0.003 4.732 4.740 -0.018 0.000 0.262 642 N C 0.372 175.946 175.510 0.108 0.000 1.202 642 N CA 0.233 53.369 53.050 0.143 0.000 0.926 642 N CB 0.775 39.242 38.487 -0.033 0.000 1.078 642 N HN 0.587 nan 8.380 nan 0.000 0.454 643 D N 0.521 120.972 120.400 0.085 0.000 2.310 643 D HA -0.131 4.499 4.640 -0.018 0.000 0.212 643 D C 1.152 177.448 176.300 -0.007 0.000 0.965 643 D CA 0.893 54.931 54.000 0.063 0.000 0.879 643 D CB -0.004 40.829 40.800 0.055 0.000 0.921 643 D HN 0.600 nan 8.370 nan 0.000 0.510 644 N N 0.202 118.864 118.700 -0.064 0.000 2.383 644 N HA -0.074 4.655 4.740 -0.018 0.000 0.192 644 N C -0.229 175.178 175.510 -0.171 0.000 1.141 644 N CA 0.076 53.059 53.050 -0.112 0.000 0.851 644 N CB -0.538 37.867 38.487 -0.137 0.000 0.976 644 N HN -0.236 nan 8.380 nan 0.000 0.465 645 T N 1.080 115.495 114.554 -0.233 0.000 2.817 645 T HA -0.019 4.321 4.350 -0.018 0.000 0.295 645 T C 1.014 175.404 174.700 -0.517 0.000 0.958 645 T CA -0.112 61.717 62.100 -0.452 0.000 1.157 645 T CB 1.475 69.881 68.868 -0.770 0.000 0.898 645 T HN 0.344 nan 8.240 nan 0.000 0.536 646 E N 1.488 121.465 120.200 -0.372 0.000 2.086 646 E HA -0.001 4.338 4.350 -0.018 0.000 0.190 646 E C 0.769 177.192 176.600 -0.294 0.000 0.975 646 E CA 0.526 56.776 56.400 -0.250 0.000 0.813 646 E CB 0.296 29.905 29.700 -0.150 0.000 0.768 646 E HN 0.873 nan 8.360 nan 0.000 0.457 647 c N -1.915 116.448 118.600 -0.396 0.000 3.306 647 c HA 0.543 5.102 4.570 -0.018 0.000 0.335 647 c C -1.121 172.781 174.090 -0.312 0.000 1.382 647 c CA -1.438 54.709 56.329 -0.303 0.000 1.254 647 c CB 0.143 42.599 42.510 -0.090 0.000 1.555 647 c HN 0.136 nan 8.230 nan 0.000 0.463 648 L N 2.388 123.525 121.223 -0.143 0.000 2.276 648 L HA 0.657 4.987 4.340 -0.018 0.000 0.286 648 L C 0.737 177.613 176.870 0.009 0.000 1.061 648 L CA 0.011 54.828 54.840 -0.038 0.000 0.807 648 L CB 1.128 43.220 42.059 0.056 0.000 1.177 648 L HN 1.012 nan 8.230 nan 0.000 0.429 649 A N 4.209 127.043 122.820 0.023 0.000 2.312 649 A HA 0.551 4.860 4.320 -0.018 0.000 0.328 649 A C -0.301 177.314 177.584 0.053 0.000 1.158 649 A CA -0.768 51.286 52.037 0.029 0.000 0.821 649 A CB 0.777 19.787 19.000 0.017 0.000 1.170 649 A HN 0.686 nan 8.150 nan 0.000 0.490 650 K N 1.009 121.435 120.400 0.043 0.000 2.355 650 K HA 0.206 4.515 4.320 -0.018 0.000 0.270 650 K C 0.434 177.069 176.600 0.059 0.000 1.003 650 K CA -0.088 56.229 56.287 0.049 0.000 0.957 650 K CB 0.528 33.050 32.500 0.035 0.000 0.939 650 K HN 0.626 nan 8.250 nan 0.000 0.482 651 L N 1.299 122.564 121.223 0.070 0.000 2.130 651 L HA 0.093 4.422 4.340 -0.018 0.000 0.200 651 L C 0.905 177.821 176.870 0.077 0.000 1.075 651 L CA 0.626 55.525 54.840 0.099 0.000 0.768 651 L CB -0.488 41.638 42.059 0.112 0.000 0.933 651 L HN 0.997 nan 8.230 nan 0.000 0.451 652 G N -0.571 108.263 108.800 0.056 0.000 2.977 652 G HA2 0.092 4.041 3.960 -0.018 0.000 0.686 652 G HA3 0.092 4.041 3.960 -0.018 0.000 0.686 652 G C 0.684 175.613 174.900 0.048 0.000 1.088 652 G CA -0.088 45.037 45.100 0.041 0.000 0.845 652 G HN 0.868 nan 8.290 nan 0.000 0.565 653 G N 1.678 110.501 108.800 0.038 0.000 2.176 653 G HA2 -0.130 3.819 3.960 -0.018 0.000 0.253 653 G HA3 -0.130 3.819 3.960 -0.018 0.000 0.253 653 G C 0.664 175.590 174.900 0.044 0.000 0.979 653 G CA 0.675 45.798 45.100 0.037 0.000 0.641 653 G HN 2.093 nan 8.290 nan 0.000 0.530 654 R N -0.591 119.939 120.500 0.049 0.000 2.965 654 R HA -0.159 4.170 4.340 -0.018 0.000 0.245 654 R C -1.992 174.345 176.300 0.061 0.000 0.861 654 R CA 0.894 57.025 56.100 0.052 0.000 0.614 654 R CB -1.377 28.947 30.300 0.040 0.000 1.229 654 R HN 0.557 nan 8.270 nan 0.000 0.503 655 P HA 0.035 nan 4.420 nan 0.000 0.275 655 P C 0.354 177.714 177.300 0.100 0.000 1.228 655 P CA -0.210 62.948 63.100 0.098 0.000 0.786 655 P CB 0.840 32.635 31.700 0.158 0.000 0.927 656 T N -0.175 114.424 114.554 0.075 0.000 2.802 656 T HA 0.009 4.348 4.350 -0.018 0.000 0.305 656 T C 1.335 176.102 174.700 0.112 0.000 1.053 656 T CA -0.103 62.045 62.100 0.081 0.000 1.058 656 T CB -0.053 68.820 68.868 0.008 0.000 0.988 656 T HN 0.537 nan 8.240 nan 0.000 0.539 657 Y N 0.079 120.430 120.300 0.085 0.000 2.274 657 Y HA -0.012 4.527 4.550 -0.019 0.000 0.290 657 Y C 2.202 178.200 175.900 0.163 0.000 1.145 657 Y CA 1.431 59.606 58.100 0.126 0.000 1.203 657 Y CB -0.731 37.770 38.460 0.068 0.000 0.984 657 Y HN 0.757 nan 8.280 nan 0.000 0.533 658 E N 0.702 120.377 120.200 -0.875 0.000 2.072 658 E HA -0.184 4.155 4.350 -0.018 0.000 0.191 658 E C 2.042 178.538 176.600 -0.173 0.000 0.985 658 E CA 1.473 57.516 56.400 -0.596 0.000 0.801 658 E CB -0.144 29.204 29.700 -0.588 0.000 0.750 658 E HN 0.698 nan 8.360 nan 0.000 0.452 659 E N 0.011 120.156 120.200 -0.092 0.000 2.110 659 E HA -0.209 4.130 4.350 -0.018 0.000 0.193 659 E C 1.856 178.485 176.600 0.048 0.000 0.988 659 E CA 0.871 57.267 56.400 -0.008 0.000 0.804 659 E CB -0.146 29.565 29.700 0.017 0.000 0.745 659 E HN 0.275 nan 8.360 nan 0.000 0.458 660 Y N 1.173 121.485 120.300 0.019 0.000 2.145 660 Y HA -0.182 4.356 4.550 -0.020 0.000 0.286 660 Y C 1.876 177.835 175.900 0.098 0.000 1.145 660 Y CA 1.415 59.559 58.100 0.072 0.000 1.148 660 Y CB -0.046 38.483 38.460 0.115 0.000 0.981 660 Y HN -0.051 nan 8.280 nan 0.000 0.507 661 L N -0.510 120.780 121.223 0.111 0.000 2.179 661 L HA 0.158 4.487 4.340 -0.018 0.000 0.208 661 L C 1.006 177.917 176.870 0.069 0.000 1.096 661 L CA 0.585 55.508 54.840 0.138 0.000 0.779 661 L CB -0.900 41.331 42.059 0.287 0.000 0.922 661 L HN 0.430 nan 8.230 nan 0.000 0.443 662 G N -0.773 108.036 108.800 0.015 0.000 2.785 662 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.686 662 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.686 662 G C 0.323 175.239 174.900 0.025 0.000 1.155 662 G CA -0.269 44.833 45.100 0.002 0.000 0.760 662 G HN 0.003 nan 8.290 nan 0.000 0.624 663 T N 0.876 115.430 114.554 0.001 0.000 2.720 663 T HA -0.139 4.200 4.350 -0.018 0.000 0.268 663 T C 2.026 176.739 174.700 0.021 0.000 1.037 663 T CA 2.119 64.220 62.100 0.001 0.000 1.144 663 T CB -0.240 68.623 68.868 -0.009 0.000 0.864 663 T HN 0.787 nan 8.240 nan 0.000 0.444 664 E N 0.019 120.236 120.200 0.029 0.000 2.045 664 E HA -0.277 4.062 4.350 -0.018 0.000 0.212 664 E C 2.064 178.723 176.600 0.097 0.000 1.039 664 E CA 1.663 58.089 56.400 0.043 0.000 0.860 664 E CB -0.334 29.381 29.700 0.025 0.000 0.776 664 E HN 0.512 nan 8.360 nan 0.000 0.467 665 Y N 0.912 121.185 120.300 -0.044 0.000 2.181 665 Y HA -0.185 4.354 4.550 -0.018 0.000 0.288 665 Y C 2.212 178.089 175.900 -0.037 0.000 1.146 665 Y CA 1.199 59.270 58.100 -0.048 0.000 1.164 665 Y CB -0.636 37.796 38.460 -0.047 0.000 0.982 665 Y HN -0.025 nan 8.280 nan 0.000 0.515 666 V N 0.134 120.018 119.914 -0.050 0.000 2.332 666 V HA -0.362 3.747 4.120 -0.018 0.000 0.248 666 V C 2.486 178.541 176.094 -0.064 0.000 1.055 666 V CA 2.726 64.988 62.300 -0.064 0.000 1.038 666 V CB -1.361 30.495 31.823 0.054 0.000 0.651 666 V HN 0.653 nan 8.190 nan 0.000 0.450 667 T N -1.341 113.200 114.554 -0.022 0.000 2.857 667 T HA -0.055 4.284 4.350 -0.018 0.000 0.266 667 T C 1.953 176.625 174.700 -0.046 0.000 1.048 667 T CA 1.228 63.320 62.100 -0.014 0.000 1.139 667 T CB -0.443 68.428 68.868 0.004 0.000 0.874 667 T HN 0.463 nan 8.240 nan 0.000 0.455 668 A N 1.782 124.574 122.820 -0.046 0.000 1.902 668 A HA 0.072 4.381 4.320 -0.018 0.000 0.217 668 A C 2.372 179.875 177.584 -0.134 0.000 1.181 668 A CA 1.424 53.436 52.037 -0.042 0.000 0.623 668 A CB -0.863 18.175 19.000 0.063 0.000 0.818 668 A HN 0.585 nan 8.150 nan 0.000 0.443 669 I N -0.324 120.057 120.570 -0.314 0.000 2.163 669 I HA -0.260 3.899 4.170 -0.018 0.000 0.240 669 I C 3.015 178.921 176.117 -0.352 0.000 1.081 669 I CA 1.032 62.034 61.300 -0.497 0.000 1.353 669 I CB -0.493 36.848 38.000 -1.099 0.000 1.054 669 I HN 0.347 nan 8.210 nan 0.000 0.407 670 A N 1.133 123.804 122.820 -0.248 0.000 1.892 670 A HA -0.259 4.050 4.320 -0.018 0.000 0.218 670 A C 2.133 179.702 177.584 -0.025 0.000 1.188 670 A CA 2.150 54.163 52.037 -0.040 0.000 0.631 670 A CB -0.851 18.184 19.000 0.058 0.000 0.822 670 A HN 0.455 nan 8.150 nan 0.000 0.447 671 N N -0.447 118.230 118.700 -0.038 0.000 2.104 671 N HA -0.153 4.576 4.740 -0.018 0.000 0.190 671 N C 1.682 177.184 175.510 -0.013 0.000 1.024 671 N CA 1.671 54.711 53.050 -0.017 0.000 0.853 671 N CB -0.445 38.030 38.487 -0.020 0.000 1.008 671 N HN 0.435 nan 8.380 nan 0.000 0.424 672 L N 2.276 123.473 121.223 -0.044 0.000 2.027 672 L HA -0.071 4.258 4.340 -0.018 0.000 0.206 672 L C 1.790 178.677 176.870 0.029 0.000 1.074 672 L CA 1.712 56.533 54.840 -0.032 0.000 0.745 672 L CB -0.445 41.553 42.059 -0.102 0.000 0.898 672 L HN -0.059 nan 8.230 nan 0.000 0.433 673 K N 0.023 120.427 120.400 0.008 0.000 2.442 673 K HA -0.146 4.163 4.320 -0.018 0.000 0.198 673 K C 1.798 178.446 176.600 0.079 0.000 1.044 673 K CA 0.737 57.058 56.287 0.058 0.000 0.948 673 K CB -0.220 32.308 32.500 0.047 0.000 0.762 673 K HN 0.478 nan 8.250 nan 0.000 0.472 674 K N 0.135 120.573 120.400 0.063 0.000 2.442 674 K HA -0.067 4.242 4.320 -0.018 0.000 0.198 674 K C 1.877 178.523 176.600 0.078 0.000 1.042 674 K CA 0.663 56.986 56.287 0.060 0.000 0.958 674 K CB -0.057 32.468 32.500 0.042 0.000 0.766 674 K HN 0.146 nan 8.250 nan 0.000 0.474 675 c N 0.351 119.027 118.600 0.127 0.000 2.512 675 c HA 0.100 4.659 4.570 -0.018 0.000 0.276 675 c C 1.507 175.688 174.090 0.152 0.000 1.368 675 c CA -0.108 56.313 56.329 0.155 0.000 1.755 675 c CB -0.160 42.529 42.510 0.299 0.000 2.008 675 c HN 0.253 nan 8.230 nan 0.000 0.511 682 E N 0.273 120.486 120.200 0.022 0.000 2.216 682 E HA 0.818 5.157 4.350 -0.018 0.000 0.260 682 E C -0.523 176.071 176.600 -0.009 0.000 0.880 682 E CA -0.313 56.094 56.400 0.012 0.000 0.765 682 E CB 2.159 31.871 29.700 0.021 0.000 1.174 682 E HN 0.190 nan 8.360 nan 0.000 0.417 683 A N 1.806 124.605 122.820 -0.034 0.000 2.567 683 A HA 0.426 4.735 4.320 -0.018 0.000 0.291 683 A C -1.134 176.397 177.584 -0.088 0.000 1.048 683 A CA -0.875 51.133 52.037 -0.048 0.000 0.661 683 A CB 1.138 20.116 19.000 -0.035 0.000 1.288 683 A HN 0.819 nan 8.150 nan 0.000 0.424 684 c N 1.354 119.903 118.600 -0.085 0.000 2.632 684 c HA 0.529 5.089 4.570 -0.018 0.000 0.415 684 c C 1.881 175.868 174.090 -0.172 0.000 1.332 684 c CA 0.466 56.727 56.329 -0.112 0.000 1.874 684 c CB -0.159 42.329 42.510 -0.037 0.000 2.596 684 c HN 1.620 nan 8.230 nan 0.000 0.590 685 A N 4.701 127.305 122.820 -0.361 0.000 2.067 685 A HA 0.171 4.480 4.320 -0.018 0.000 0.219 685 A C 0.558 177.804 177.584 -0.564 0.000 1.158 685 A CA 0.996 52.712 52.037 -0.534 0.000 0.661 685 A CB -0.246 18.289 19.000 -0.775 0.000 0.801 685 A HN 0.789 nan 8.150 nan 0.000 0.452 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574