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 3k0v_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 0.000 175.625 175.900 -0.459 0.000 1.272 342 Y CA 0.000 57.886 58.100 -0.357 0.000 1.940 342 Y CB 0.000 38.161 38.460 -0.498 0.000 1.050 343 T N 2.649 117.186 114.554 -0.028 0.000 4.647 343 T HA 0.276 4.611 4.350 -0.024 0.000 0.224 343 T C -0.127 174.703 174.700 0.218 0.000 0.928 343 T CA 0.553 62.804 62.100 0.252 0.000 0.969 343 T CB -0.799 68.188 68.868 0.198 0.000 1.425 343 T HN 0.232 nan 8.240 nan 0.000 1.045 344 R N 1.830 122.497 120.500 0.278 0.000 2.659 344 R HA 0.375 4.701 4.340 -0.024 0.000 0.290 344 R C -1.681 174.734 176.300 0.191 0.000 1.253 344 R CA -0.525 55.672 56.100 0.162 0.000 1.010 344 R CB 1.519 31.855 30.300 0.061 0.000 1.236 344 R HN 0.261 nan 8.270 nan 0.000 0.413 345 V N 4.574 124.568 119.914 0.134 0.000 2.439 345 V HA 0.331 4.436 4.120 -0.024 0.000 0.282 345 V C 0.052 176.188 176.094 0.069 0.000 1.039 345 V CA -0.678 61.696 62.300 0.124 0.000 0.913 345 V CB 1.731 33.618 31.823 0.107 0.000 0.983 345 V HN 0.398 nan 8.190 nan 0.000 0.460 346 V N 4.789 124.752 119.914 0.081 0.000 2.318 346 V HA 0.244 4.349 4.120 -0.024 0.000 0.271 346 V C -0.145 176.002 176.094 0.088 0.000 1.030 346 V CA -0.563 61.768 62.300 0.052 0.000 0.844 346 V CB 0.869 32.700 31.823 0.013 0.000 1.015 346 V HN 0.873 nan 8.190 nan 0.000 0.460 347 W N 5.104 126.350 121.300 -0.091 0.000 2.316 347 W HA 0.372 5.021 4.660 -0.019 0.000 0.311 347 W C -0.209 176.292 176.519 -0.029 0.000 1.217 347 W CA -0.577 56.743 57.345 -0.042 0.000 1.199 347 W CB 1.674 31.108 29.460 -0.042 0.000 1.202 347 W HN 0.554 nan 8.180 nan 0.000 0.528 348 c N 5.973 124.382 118.600 -0.318 0.000 2.347 348 c HA 0.718 5.274 4.570 -0.024 0.000 0.353 348 c C 0.321 174.360 174.090 -0.085 0.000 1.273 348 c CA -0.223 55.992 56.329 -0.191 0.000 1.861 348 c CB -0.734 41.617 42.510 -0.265 0.000 2.420 348 c HN 0.594 nan 8.230 nan 0.000 0.542 349 A N 5.273 128.108 122.820 0.025 0.000 2.318 349 A HA 0.683 4.989 4.320 -0.024 0.000 0.324 349 A C -0.678 176.898 177.584 -0.013 0.000 1.170 349 A CA -0.353 51.726 52.037 0.070 0.000 0.810 349 A CB 0.914 19.988 19.000 0.124 0.000 1.198 349 A HN 0.778 nan 8.150 nan 0.000 0.484 350 V N 2.810 122.709 119.914 -0.026 0.000 2.334 350 V HA 0.620 4.726 4.120 -0.024 0.000 0.267 350 V C 0.900 176.952 176.094 -0.071 0.000 1.040 350 V CA 0.896 63.149 62.300 -0.078 0.000 0.866 350 V CB -0.332 31.424 31.823 -0.112 0.000 1.019 350 V HN 1.954 nan 8.190 nan 0.000 0.468 351 G N 7.277 116.032 108.800 -0.074 0.000 2.746 351 G HA2 -0.099 3.847 3.960 -0.024 0.000 0.685 351 G HA3 -0.099 3.847 3.960 -0.024 0.000 0.685 351 G C -1.645 173.236 174.900 -0.031 0.000 1.350 351 G CA -0.198 44.859 45.100 -0.070 0.000 0.837 351 G HN 0.501 nan 8.290 nan 0.000 0.564 352 P HA -0.025 nan 4.420 nan 0.000 0.221 352 P C 1.228 178.536 177.300 0.012 0.000 1.150 352 P CA 1.655 64.751 63.100 -0.007 0.000 0.800 352 P CB 0.164 31.857 31.700 -0.011 0.000 0.787 353 E N 0.446 120.656 120.200 0.017 0.000 2.046 353 E HA -0.139 4.196 4.350 -0.024 0.000 0.190 353 E C 2.130 178.766 176.600 0.060 0.000 0.982 353 E CA 0.845 57.269 56.400 0.040 0.000 0.800 353 E CB -0.236 29.492 29.700 0.046 0.000 0.756 353 E HN 0.399 nan 8.360 nan 0.000 0.449 354 E N 0.901 121.137 120.200 0.061 0.000 2.110 354 E HA -0.245 4.090 4.350 -0.024 0.000 0.193 354 E C 2.196 178.855 176.600 0.098 0.000 0.988 354 E CA 0.832 57.286 56.400 0.090 0.000 0.804 354 E CB -0.079 29.673 29.700 0.086 0.000 0.745 354 E HN 0.259 nan 8.360 nan 0.000 0.458 355 Q N 1.464 121.302 119.800 0.065 0.000 2.061 355 Q HA -0.256 4.069 4.340 -0.024 0.000 0.204 355 Q C 2.167 178.199 176.000 0.053 0.000 0.984 355 Q CA 1.835 57.672 55.803 0.056 0.000 0.846 355 Q CB -0.024 28.729 28.738 0.025 0.000 0.902 355 Q HN 0.041 nan 8.270 nan 0.000 0.421 356 K N 0.614 121.042 120.400 0.048 0.000 2.032 356 K HA -0.227 4.078 4.320 -0.024 0.000 0.209 356 K C 2.186 178.821 176.600 0.058 0.000 1.048 356 K CA 1.825 58.136 56.287 0.042 0.000 0.927 356 K CB -0.150 32.375 32.500 0.041 0.000 0.712 356 K HN 0.075 nan 8.250 nan 0.000 0.441 357 K N 0.307 120.766 120.400 0.098 0.000 2.063 357 K HA -0.208 4.098 4.320 -0.024 0.000 0.208 357 K C 2.251 178.937 176.600 0.143 0.000 1.048 357 K CA 1.750 58.129 56.287 0.154 0.000 0.928 357 K CB -0.461 32.148 32.500 0.181 0.000 0.713 357 K HN 0.366 nan 8.250 nan 0.000 0.442 358 c N 1.467 120.161 118.600 0.157 0.000 2.413 358 c HA -0.103 4.453 4.570 -0.024 0.000 0.276 358 c C 2.606 176.721 174.090 0.041 0.000 1.248 358 c CA 1.312 57.753 56.329 0.187 0.000 1.742 358 c CB -0.831 41.800 42.510 0.202 0.000 2.017 358 c HN 0.580 nan 8.230 nan 0.000 0.481 359 Q N -0.376 119.424 119.800 0.000 0.000 2.135 359 Q HA -0.253 4.073 4.340 -0.024 0.000 0.204 359 Q C 2.366 178.286 176.000 -0.133 0.000 0.981 359 Q CA 1.913 57.681 55.803 -0.058 0.000 0.856 359 Q CB -0.210 28.508 28.738 -0.035 0.000 0.902 359 Q HN 0.749 nan 8.270 nan 0.000 0.425 360 Q N -0.672 119.027 119.800 -0.167 0.000 2.050 360 Q HA -0.198 4.128 4.340 -0.024 0.000 0.202 360 Q C 1.782 177.376 176.000 -0.678 0.000 0.980 360 Q CA 1.226 56.824 55.803 -0.342 0.000 0.840 360 Q CB -0.264 28.308 28.738 -0.278 0.000 0.898 360 Q HN 0.466 nan 8.270 nan 0.000 0.424 361 W N 1.118 121.790 121.300 -1.046 0.000 2.335 361 W HA -0.210 4.445 4.660 -0.009 0.000 0.311 361 W C 2.525 178.702 176.519 -0.570 0.000 1.213 361 W CA 1.646 58.345 57.345 -1.077 0.000 1.274 361 W CB -0.915 28.195 29.460 -0.584 0.000 1.148 361 W HN 0.029 nan 8.180 nan 0.000 0.498 362 S N -0.238 115.269 115.700 -0.322 0.000 2.359 362 S HA -0.334 4.122 4.470 -0.024 0.000 0.224 362 S C 2.020 176.489 174.600 -0.218 0.000 1.035 362 S CA 2.072 60.085 58.200 -0.311 0.000 1.018 362 S CB -0.740 62.331 63.200 -0.214 0.000 0.876 362 S HN 0.557 nan 8.310 nan 0.000 0.448 363 Q N -0.197 119.483 119.800 -0.199 0.000 2.061 363 Q HA -0.178 4.148 4.340 -0.024 0.000 0.204 363 Q C 2.198 178.122 176.000 -0.127 0.000 0.984 363 Q CA 1.672 57.390 55.803 -0.143 0.000 0.846 363 Q CB -0.246 28.413 28.738 -0.131 0.000 0.902 363 Q HN 0.493 nan 8.270 nan 0.000 0.421 364 Q N 0.063 119.729 119.800 -0.222 0.000 2.224 364 Q HA -0.087 4.239 4.340 -0.024 0.000 0.203 364 Q C 2.123 178.174 176.000 0.086 0.000 0.970 364 Q CA 1.516 57.225 55.803 -0.156 0.000 0.865 364 Q CB -0.088 28.352 28.738 -0.497 0.000 0.922 364 Q HN 0.510 nan 8.270 nan 0.000 0.445 365 S N -0.764 114.958 115.700 0.037 0.000 2.603 365 S HA 0.153 4.608 4.470 -0.024 0.000 0.220 365 S C 1.264 175.922 174.600 0.097 0.000 0.967 365 S CA 0.544 58.857 58.200 0.189 0.000 0.920 365 S CB -0.146 63.073 63.200 0.031 0.000 0.773 365 S HN 0.445 nan 8.310 nan 0.000 0.529 366 G N 1.747 110.572 108.800 0.041 0.000 2.273 366 G HA2 -0.270 3.676 3.960 -0.024 0.000 0.280 366 G HA3 -0.270 3.676 3.960 -0.024 0.000 0.280 366 G C 0.367 175.263 174.900 -0.007 0.000 1.047 366 G CA 0.146 45.260 45.100 0.023 0.000 0.869 366 G HN 0.578 nan 8.290 nan 0.000 0.502 367 Q N -2.386 117.384 119.800 -0.049 0.000 2.416 367 Q HA -0.230 4.096 4.340 -0.024 0.000 0.235 367 Q C 1.444 177.408 176.000 -0.060 0.000 0.773 367 Q CA 1.633 57.396 55.803 -0.068 0.000 1.286 367 Q CB -1.906 26.805 28.738 -0.044 0.000 1.556 367 Q HN 0.693 nan 8.270 nan 0.000 0.650 368 N N 0.038 118.712 118.700 -0.043 0.000 2.289 368 N HA -0.031 4.695 4.740 -0.024 0.000 0.184 368 N C 0.574 176.030 175.510 -0.090 0.000 1.016 368 N CA 0.882 53.920 53.050 -0.021 0.000 0.872 368 N CB 0.336 38.845 38.487 0.037 0.000 0.973 368 N HN 0.155 nan 8.380 nan 0.000 0.433 369 V N 0.399 120.175 119.914 -0.231 0.000 2.604 369 V HA 0.451 4.556 4.120 -0.024 0.000 0.305 369 V C 0.237 176.146 176.094 -0.310 0.000 1.043 369 V CA -0.675 61.392 62.300 -0.388 0.000 0.888 369 V CB 1.839 33.072 31.823 -0.983 0.000 0.995 369 V HN 0.218 nan 8.190 nan 0.000 0.429 370 T N 0.529 114.968 114.554 -0.191 0.000 2.858 370 T HA 0.662 4.998 4.350 -0.024 0.000 0.285 370 T C -0.706 173.957 174.700 -0.061 0.000 1.052 370 T CA -0.703 61.323 62.100 -0.123 0.000 1.009 370 T CB 1.830 70.657 68.868 -0.069 0.000 1.241 370 T HN 0.602 nan 8.240 nan 0.000 0.542 371 c N 1.426 120.009 118.600 -0.029 0.000 2.396 371 c HA 0.932 5.488 4.570 -0.024 0.000 0.321 371 c C 0.510 174.606 174.090 0.010 0.000 1.233 371 c CA -0.659 55.684 56.329 0.023 0.000 1.440 371 c CB 0.181 42.705 42.510 0.024 0.000 2.110 371 c HN 1.198 nan 8.230 nan 0.000 0.473 372 A N 2.787 125.616 122.820 0.015 0.000 2.337 372 A HA 0.957 5.262 4.320 -0.024 0.000 0.331 372 A C -0.270 177.305 177.584 -0.015 0.000 1.137 372 A CA -0.251 51.776 52.037 -0.017 0.000 0.807 372 A CB 0.945 19.919 19.000 -0.043 0.000 1.250 372 A HN 0.799 nan 8.150 nan 0.000 0.468 373 T N 0.391 114.927 114.554 -0.031 0.000 2.912 373 T HA 0.757 5.093 4.350 -0.024 0.000 0.299 373 T C -0.359 174.305 174.700 -0.060 0.000 1.052 373 T CA 0.143 62.222 62.100 -0.035 0.000 0.996 373 T CB 1.757 70.614 68.868 -0.018 0.000 1.070 373 T HN 1.486 nan 8.240 nan 0.000 0.465 374 A N 0.867 123.641 122.820 -0.076 0.000 2.532 374 A HA 0.786 5.091 4.320 -0.024 0.000 0.290 374 A C 0.933 178.460 177.584 -0.095 0.000 1.143 374 A CA -0.653 51.328 52.037 -0.093 0.000 0.728 374 A CB 1.229 20.156 19.000 -0.123 0.000 1.317 374 A HN 0.645 nan 8.150 nan 0.000 0.414 375 S N -0.463 115.180 115.700 -0.095 0.000 2.436 375 S HA 0.092 4.547 4.470 -0.024 0.000 0.228 375 S C 0.944 175.470 174.600 -0.123 0.000 1.014 375 S CA 1.473 59.615 58.200 -0.097 0.000 0.950 375 S CB -0.198 62.956 63.200 -0.078 0.000 0.784 375 S HN 1.251 nan 8.310 nan 0.000 0.504 376 T N -2.670 111.805 114.554 -0.131 0.000 2.883 376 T HA 0.376 4.711 4.350 -0.024 0.000 0.296 376 T C 0.834 175.411 174.700 -0.205 0.000 1.117 376 T CA -0.556 61.453 62.100 -0.151 0.000 1.006 376 T CB 1.348 70.156 68.868 -0.101 0.000 1.191 376 T HN -0.160 nan 8.240 nan 0.000 0.508 377 T N 1.063 115.439 114.554 -0.297 0.000 2.746 377 T HA -0.094 4.241 4.350 -0.024 0.000 0.267 377 T C 1.351 175.837 174.700 -0.357 0.000 1.039 377 T CA 1.755 63.576 62.100 -0.464 0.000 1.142 377 T CB -0.611 67.614 68.868 -1.072 0.000 0.866 377 T HN 0.706 nan 8.240 nan 0.000 0.444 378 D N 1.208 121.470 120.400 -0.230 0.000 2.133 378 D HA -0.103 4.522 4.640 -0.024 0.000 0.195 378 D C 1.956 178.104 176.300 -0.253 0.000 0.997 378 D CA 1.053 55.020 54.000 -0.056 0.000 0.840 378 D CB -0.444 40.466 40.800 0.185 0.000 0.947 378 D HN 0.303 nan 8.370 nan 0.000 0.452 379 D N -0.532 119.737 120.400 -0.218 0.000 2.117 379 D HA -0.099 4.526 4.640 -0.024 0.000 0.197 379 D C 2.172 178.314 176.300 -0.264 0.000 0.987 379 D CA 0.483 54.334 54.000 -0.248 0.000 0.829 379 D CB -0.545 40.156 40.800 -0.164 0.000 0.961 379 D HN 0.211 nan 8.370 nan 0.000 0.460 380 c N 0.331 118.788 118.600 -0.238 0.000 2.429 380 c HA -0.086 4.469 4.570 -0.024 0.000 0.277 380 c C 2.812 176.751 174.090 -0.251 0.000 1.262 380 c CA 0.117 56.307 56.329 -0.232 0.000 1.733 380 c CB -0.958 41.414 42.510 -0.230 0.000 2.010 380 c HN 0.343 nan 8.230 nan 0.000 0.483 381 I N 0.102 120.513 120.570 -0.265 0.000 2.208 381 I HA -0.201 3.955 4.170 -0.024 0.000 0.245 381 I C 2.406 178.337 176.117 -0.310 0.000 1.097 381 I CA 1.418 62.577 61.300 -0.236 0.000 1.363 381 I CB -0.549 37.374 38.000 -0.128 0.000 1.051 381 I HN 0.149 nan 8.210 nan 0.000 0.413 382 V N 1.079 120.692 119.914 -0.502 0.000 2.287 382 V HA -0.287 3.819 4.120 -0.024 0.000 0.248 382 V C 2.417 178.348 176.094 -0.272 0.000 1.053 382 V CA 1.759 63.761 62.300 -0.496 0.000 1.027 382 V CB -0.502 30.932 31.823 -0.648 0.000 0.646 382 V HN 0.373 nan 8.190 nan 0.000 0.447 383 L N -0.485 120.598 121.223 -0.234 0.000 2.042 383 L HA -0.190 4.135 4.340 -0.024 0.000 0.210 383 L C 2.482 179.267 176.870 -0.141 0.000 1.076 383 L CA 1.365 56.107 54.840 -0.165 0.000 0.749 383 L CB -0.739 41.230 42.059 -0.150 0.000 0.893 383 L HN 0.229 nan 8.230 nan 0.000 0.432 384 V N 0.165 119.985 119.914 -0.158 0.000 2.295 384 V HA -0.292 3.813 4.120 -0.024 0.000 0.246 384 V C 2.435 178.469 176.094 -0.099 0.000 1.049 384 V CA 1.676 63.898 62.300 -0.128 0.000 1.024 384 V CB -0.449 31.287 31.823 -0.146 0.000 0.648 384 V HN 0.348 nan 8.190 nan 0.000 0.447 385 L N -0.389 120.767 121.223 -0.111 0.000 2.079 385 L HA -0.215 4.110 4.340 -0.024 0.000 0.210 385 L C 2.483 179.314 176.870 -0.065 0.000 1.081 385 L CA 1.702 56.496 54.840 -0.078 0.000 0.752 385 L CB -0.658 41.356 42.059 -0.075 0.000 0.896 385 L HN 0.295 nan 8.230 nan 0.000 0.433 386 K N -0.095 120.256 120.400 -0.082 0.000 2.439 386 K HA 0.032 4.338 4.320 -0.024 0.000 0.197 386 K C 1.266 177.837 176.600 -0.049 0.000 1.041 386 K CA 0.668 56.917 56.287 -0.063 0.000 0.970 386 K CB 0.008 32.463 32.500 -0.074 0.000 0.773 386 K HN 0.462 nan 8.250 nan 0.000 0.479 387 G N 1.869 110.638 108.800 -0.051 0.000 2.136 387 G HA2 -0.278 3.668 3.960 -0.024 0.000 0.242 387 G HA3 -0.278 3.668 3.960 -0.024 0.000 0.242 387 G C 0.340 175.217 174.900 -0.039 0.000 0.989 387 G CA 0.408 45.486 45.100 -0.036 0.000 0.682 387 G HN 0.447 nan 8.290 nan 0.000 0.522 388 E N -0.353 119.814 120.200 -0.055 0.000 2.472 388 E HA 0.529 4.864 4.350 -0.024 0.000 0.196 388 E C 1.168 177.733 176.600 -0.058 0.000 1.033 388 E CA 0.654 57.022 56.400 -0.054 0.000 0.886 388 E CB 0.492 30.155 29.700 -0.062 0.000 0.944 388 E HN 0.862 nan 8.360 nan 0.000 0.492 389 A N 0.040 122.818 122.820 -0.071 0.000 2.569 389 A HA 0.367 4.672 4.320 -0.024 0.000 0.290 389 A C -0.571 176.970 177.584 -0.072 0.000 1.136 389 A CA -0.696 51.296 52.037 -0.075 0.000 0.710 389 A CB 1.341 20.271 19.000 -0.117 0.000 1.303 389 A HN -0.112 nan 8.150 nan 0.000 0.413 390 D N -0.305 120.057 120.400 -0.063 0.000 2.338 390 D HA 0.440 5.065 4.640 -0.024 0.000 0.224 390 D C 0.626 176.857 176.300 -0.114 0.000 0.967 390 D CA 1.791 55.768 54.000 -0.039 0.000 0.896 390 D CB 0.782 41.611 40.800 0.048 0.000 1.028 390 D HN 0.892 nan 8.370 nan 0.000 0.493 391 A N 0.111 122.774 122.820 -0.262 0.000 2.601 391 A HA 0.678 4.983 4.320 -0.024 0.000 0.291 391 A C -1.717 175.257 177.584 -1.017 0.000 1.075 391 A CA -0.739 51.018 52.037 -0.467 0.000 0.671 391 A CB 1.147 19.964 19.000 -0.306 0.000 1.277 391 A HN 0.143 nan 8.150 nan 0.000 0.417 392 L N -1.159 119.507 121.223 -0.928 0.000 2.775 392 L HA 0.775 5.101 4.340 -0.024 0.000 0.263 392 L C -1.112 175.535 176.870 -0.373 0.000 1.017 392 L CA -0.912 53.310 54.840 -1.031 0.000 0.891 392 L CB 1.915 43.587 42.059 -0.645 0.000 1.482 392 L HN 0.695 nan 8.230 nan 0.000 0.410 393 N N 1.001 119.653 118.700 -0.080 0.000 2.438 393 N HA 0.754 5.480 4.740 -0.024 0.000 0.282 393 N C -1.593 173.971 175.510 0.091 0.000 1.037 393 N CA -0.269 52.865 53.050 0.139 0.000 0.942 393 N CB 1.187 39.805 38.487 0.218 0.000 1.136 393 N HN 0.706 nan 8.380 nan 0.000 0.481 394 L N 1.661 122.958 121.223 0.125 0.000 2.408 394 L HA 0.367 4.693 4.340 -0.024 0.000 0.268 394 L C -0.307 176.551 176.870 -0.019 0.000 0.986 394 L CA -1.224 53.673 54.840 0.094 0.000 0.820 394 L CB 1.930 44.062 42.059 0.122 0.000 1.303 394 L HN 0.615 nan 8.230 nan 0.000 0.411 395 D N 1.267 121.503 120.400 -0.273 0.000 2.419 395 D HA 0.058 4.683 4.640 -0.024 0.000 0.236 395 D C 1.340 177.678 176.300 0.064 0.000 1.165 395 D CA 0.825 54.526 54.000 -0.499 0.000 0.882 395 D CB 1.546 42.105 40.800 -0.401 0.000 1.201 395 D HN 0.629 nan 8.370 nan 0.000 0.443 396 G N 1.868 110.803 108.800 0.225 0.000 2.442 396 G HA2 -0.226 3.719 3.960 -0.024 0.000 0.219 396 G HA3 -0.226 3.719 3.960 -0.024 0.000 0.219 396 G C 1.404 176.551 174.900 0.413 0.000 1.141 396 G CA 0.734 46.056 45.100 0.369 0.000 0.763 396 G HN 0.633 nan 8.290 nan 0.000 0.554 397 G N -0.063 108.894 108.800 0.261 0.000 2.440 397 G HA2 -0.207 3.738 3.960 -0.024 0.000 0.218 397 G HA3 -0.207 3.738 3.960 -0.024 0.000 0.218 397 G C 1.597 176.589 174.900 0.154 0.000 1.154 397 G CA 1.012 46.199 45.100 0.144 0.000 0.767 397 G HN 0.429 nan 8.290 nan 0.000 0.552 398 Y N 0.458 120.861 120.300 0.172 0.000 2.314 398 Y HA 0.163 4.698 4.550 -0.026 0.000 0.293 398 Y C 2.679 178.657 175.900 0.131 0.000 1.129 398 Y CA -0.249 57.926 58.100 0.125 0.000 1.201 398 Y CB -0.407 38.090 38.460 0.061 0.000 0.999 398 Y HN 0.137 nan 8.280 nan 0.000 0.541 399 I N -1.290 119.471 120.570 0.318 0.000 2.264 399 I HA -0.372 3.784 4.170 -0.024 0.000 0.248 399 I C 2.266 178.516 176.117 0.223 0.000 1.111 399 I CA 1.597 63.052 61.300 0.258 0.000 1.382 399 I CB -0.469 37.732 38.000 0.334 0.000 1.060 399 I HN 0.176 nan 8.210 nan 0.000 0.418 400 Y N 1.685 122.098 120.300 0.188 0.000 2.097 400 Y HA -0.322 4.213 4.550 -0.025 0.000 0.282 400 Y C 2.741 178.616 175.900 -0.042 0.000 1.152 400 Y CA 2.390 60.568 58.100 0.130 0.000 1.136 400 Y CB -0.557 37.973 38.460 0.116 0.000 0.975 400 Y HN 0.057 nan 8.280 nan 0.000 0.498 401 T N 0.684 115.341 114.554 0.171 0.000 2.652 401 T HA -0.270 4.066 4.350 -0.024 0.000 0.267 401 T C 2.084 176.751 174.700 -0.056 0.000 1.039 401 T CA 1.755 63.890 62.100 0.059 0.000 1.153 401 T CB -0.912 68.081 68.868 0.209 0.000 0.863 401 T HN 0.517 nan 8.240 nan 0.000 0.428 402 A N 1.276 124.087 122.820 -0.014 0.000 1.902 402 A HA 0.090 4.395 4.320 -0.024 0.000 0.217 402 A C 2.630 180.064 177.584 -0.249 0.000 1.181 402 A CA 1.924 53.923 52.037 -0.064 0.000 0.623 402 A CB -1.327 17.658 19.000 -0.025 0.000 0.818 402 A HN 0.531 nan 8.150 nan 0.000 0.443 403 G N -0.718 107.763 108.800 -0.531 0.000 2.408 403 G HA2 -0.159 3.786 3.960 -0.024 0.000 0.217 403 G HA3 -0.159 3.786 3.960 -0.024 0.000 0.217 403 G C 1.583 175.792 174.900 -1.152 0.000 1.150 403 G CA 0.809 45.230 45.100 -1.133 0.000 0.776 403 G HN 0.405 nan 8.290 nan 0.000 0.542 404 K N -0.071 119.776 120.400 -0.922 0.000 2.209 404 K HA -0.031 4.275 4.320 -0.024 0.000 0.204 404 K C 1.888 178.342 176.600 -0.244 0.000 1.048 404 K CA 0.625 56.626 56.287 -0.478 0.000 0.940 404 K CB -0.311 31.932 32.500 -0.429 0.000 0.729 404 K HN 0.349 nan 8.250 nan 0.000 0.451 405 c N -0.091 118.386 118.600 -0.206 0.000 2.754 405 c HA 0.248 4.803 4.570 -0.024 0.000 0.276 405 c C 1.469 175.519 174.090 -0.066 0.000 1.264 405 c CA 0.211 56.496 56.329 -0.073 0.000 1.700 405 c CB -0.557 41.974 42.510 0.035 0.000 1.885 405 c HN 0.704 nan 8.230 nan 0.000 0.607 406 G N 0.623 109.358 108.800 -0.109 0.000 2.195 406 G HA2 -0.185 3.761 3.960 -0.024 0.000 0.224 406 G HA3 -0.185 3.761 3.960 -0.024 0.000 0.224 406 G C 0.051 174.926 174.900 -0.042 0.000 0.990 406 G CA -0.335 44.734 45.100 -0.052 0.000 0.639 406 G HN 0.472 nan 8.290 nan 0.000 0.514 407 L N 1.225 122.405 121.223 -0.073 0.000 2.417 407 L HA 0.602 4.928 4.340 -0.024 0.000 0.268 407 L C 1.088 177.946 176.870 -0.020 0.000 1.158 407 L CA -0.589 54.223 54.840 -0.047 0.000 0.819 407 L CB 1.261 43.284 42.059 -0.060 0.000 1.112 407 L HN 0.320 nan 8.230 nan 0.000 0.458 408 V N 0.211 120.132 119.914 0.011 0.000 2.715 408 V HA 0.639 4.744 4.120 -0.024 0.000 0.310 408 V C -2.520 173.589 176.094 0.026 0.000 1.054 408 V CA -2.383 59.946 62.300 0.048 0.000 0.928 408 V CB 1.533 33.390 31.823 0.056 0.000 1.007 408 V HN 0.534 nan 8.190 nan 0.000 0.437 409 P HA 0.304 nan 4.420 nan 0.000 0.271 409 P C 0.178 177.460 177.300 -0.030 0.000 1.218 409 P CA 0.008 63.063 63.100 -0.075 0.000 0.780 409 P CB 1.828 33.391 31.700 -0.227 0.000 0.901 410 V N 2.186 122.090 119.914 -0.017 0.000 3.029 410 V HA 0.248 4.353 4.120 -0.024 0.000 0.230 410 V C 0.725 176.855 176.094 0.061 0.000 1.254 410 V CA 0.689 63.015 62.300 0.043 0.000 1.276 410 V CB -0.091 31.782 31.823 0.083 0.000 1.080 410 V HN 0.357 nan 8.190 nan 0.000 0.495 411 L N -0.419 120.853 121.223 0.082 0.000 2.465 411 L HA 0.849 5.175 4.340 -0.024 0.000 0.257 411 L C -0.913 176.028 176.870 0.118 0.000 0.988 411 L CA -0.555 54.350 54.840 0.108 0.000 0.827 411 L CB 2.180 44.332 42.059 0.155 0.000 1.397 411 L HN 0.165 nan 8.230 nan 0.000 0.410 412 A N 0.854 123.756 122.820 0.136 0.000 2.340 412 A HA 0.600 4.906 4.320 -0.024 0.000 0.331 412 A C -0.594 177.105 177.584 0.192 0.000 1.140 412 A CA -0.554 51.602 52.037 0.198 0.000 0.801 412 A CB 0.922 20.103 19.000 0.303 0.000 1.234 412 A HN 0.735 nan 8.150 nan 0.000 0.469 413 E N 0.964 121.308 120.200 0.240 0.000 2.465 413 E HA -0.015 4.320 4.350 -0.024 0.000 0.260 413 E C -0.529 176.113 176.600 0.071 0.000 0.980 413 E CA 0.499 56.987 56.400 0.147 0.000 0.927 413 E CB 0.380 30.196 29.700 0.193 0.000 0.934 413 E HN 0.583 nan 8.360 nan 0.000 0.459 414 N N 2.506 121.182 118.700 -0.040 0.000 2.491 414 N HA 0.139 4.864 4.740 -0.024 0.000 0.274 414 N C -0.706 174.730 175.510 -0.124 0.000 1.023 414 N CA -0.621 52.396 53.050 -0.055 0.000 0.902 414 N CB 0.938 39.391 38.487 -0.057 0.000 1.267 414 N HN 0.360 nan 8.380 nan 0.000 0.503 415 R N 1.568 122.008 120.500 -0.100 0.000 2.541 415 R HA 0.363 4.689 4.340 -0.024 0.000 0.263 415 R C -0.299 175.933 176.300 -0.115 0.000 1.112 415 R CA -0.644 55.378 56.100 -0.130 0.000 1.170 415 R CB 0.829 31.055 30.300 -0.125 0.000 1.167 415 R HN 0.205 nan 8.270 nan 0.000 0.582 416 K N 0.556 120.884 120.400 -0.121 0.000 2.355 416 K HA 0.059 4.364 4.320 -0.024 0.000 0.270 416 K C -0.035 176.507 176.600 -0.095 0.000 1.003 416 K CA 0.268 56.493 56.287 -0.104 0.000 0.957 416 K CB 0.967 33.405 32.500 -0.104 0.000 0.939 416 K HN 0.822 nan 8.250 nan 0.000 0.482 417 S N -0.411 115.242 115.700 -0.078 0.000 3.255 417 S HA 0.383 4.838 4.470 -0.024 0.000 0.305 417 S C 0.176 174.734 174.600 -0.070 0.000 1.067 417 S CA -0.129 58.027 58.200 -0.073 0.000 0.966 417 S CB 1.289 64.461 63.200 -0.047 0.000 1.366 417 S HN 0.535 nan 8.310 nan 0.000 0.717 418 S N -1.288 114.374 115.700 -0.063 0.000 2.800 418 S HA 0.410 4.866 4.470 -0.024 0.000 0.266 418 S C -0.189 174.375 174.600 -0.059 0.000 1.029 418 S CA -0.516 57.647 58.200 -0.062 0.000 1.302 418 S CB -0.113 63.043 63.200 -0.074 0.000 1.212 418 S HN 0.667 nan 8.310 nan 0.000 0.683 419 K N 0.918 121.287 120.400 -0.053 0.000 2.295 419 K HA 0.438 4.743 4.320 -0.024 0.000 0.239 419 K C -0.752 175.842 176.600 -0.010 0.000 0.991 419 K CA -0.624 55.614 56.287 -0.080 0.000 0.845 419 K CB 0.742 33.171 32.500 -0.119 0.000 1.197 419 K HN 0.291 nan 8.250 nan 0.000 0.441 420 H N -0.426 118.625 119.070 -0.032 0.000 2.741 420 H HA -0.164 4.376 4.556 -0.025 0.000 0.305 420 H C 0.937 176.247 175.328 -0.030 0.000 1.169 420 H CA 0.780 56.811 56.048 -0.027 0.000 1.144 420 H CB -1.227 28.520 29.762 -0.025 0.000 1.397 420 H HN 0.662 nan 8.280 nan 0.000 0.409 421 S N -1.793 113.935 115.700 0.047 0.000 2.469 421 S HA -0.224 4.232 4.470 -0.024 0.000 0.238 421 S C 2.237 176.847 174.600 0.016 0.000 0.998 421 S CA 1.036 59.245 58.200 0.016 0.000 0.957 421 S CB 0.001 63.194 63.200 -0.012 0.000 0.764 421 S HN 0.621 nan 8.310 nan 0.000 0.514 422 S N 1.692 117.411 115.700 0.031 0.000 2.388 422 S HA 0.212 4.668 4.470 -0.024 0.000 0.223 422 S C 0.786 175.396 174.600 0.016 0.000 1.034 422 S CA -0.273 57.939 58.200 0.020 0.000 0.963 422 S CB -0.858 62.356 63.200 0.023 0.000 0.827 422 S HN 0.453 nan 8.310 nan 0.000 0.481 423 L N 2.514 123.753 121.223 0.028 0.000 2.483 423 L HA 0.197 4.523 4.340 -0.024 0.000 0.276 423 L C 0.498 177.361 176.870 -0.012 0.000 1.213 423 L CA -0.198 54.642 54.840 0.000 0.000 0.843 423 L CB -0.004 42.039 42.059 -0.027 0.000 1.107 423 L HN 0.243 nan 8.230 nan 0.000 0.487 424 D N 0.557 120.945 120.400 -0.021 0.000 2.423 424 D HA -0.057 4.568 4.640 -0.024 0.000 0.238 424 D C 0.940 177.220 176.300 -0.034 0.000 1.142 424 D CA -0.081 53.904 54.000 -0.026 0.000 0.884 424 D CB 1.098 41.885 40.800 -0.023 0.000 1.199 424 D HN 0.622 nan 8.370 nan 0.000 0.438 425 c N 2.989 121.564 118.600 -0.041 0.000 2.401 425 c HA -0.164 4.391 4.570 -0.024 0.000 0.276 425 c C 2.515 176.578 174.090 -0.046 0.000 1.233 425 c CA 1.012 57.310 56.329 -0.053 0.000 1.753 425 c CB -0.912 41.551 42.510 -0.077 0.000 2.029 425 c HN 0.599 nan 8.230 nan 0.000 0.478 426 V N 0.591 120.484 119.914 -0.036 0.000 2.594 426 V HA -0.137 3.969 4.120 -0.024 0.000 0.253 426 V C 2.133 178.217 176.094 -0.016 0.000 1.069 426 V CA 2.012 64.300 62.300 -0.020 0.000 1.082 426 V CB -0.501 31.317 31.823 -0.009 0.000 0.680 426 V HN 0.629 nan 8.190 nan 0.000 0.469 427 L N -1.242 119.963 121.223 -0.030 0.000 2.664 427 L HA 0.222 4.547 4.340 -0.024 0.000 0.233 427 L C 1.332 178.154 176.870 -0.080 0.000 1.113 427 L CA 0.016 54.831 54.840 -0.043 0.000 0.896 427 L CB 0.109 42.144 42.059 -0.040 0.000 1.163 427 L HN 0.113 nan 8.230 nan 0.000 0.497 428 R N 2.216 122.672 120.500 -0.075 0.000 2.442 428 R HA 0.191 4.517 4.340 -0.024 0.000 0.291 428 R C -2.333 173.914 176.300 -0.087 0.000 1.069 428 R CA -1.567 54.472 56.100 -0.103 0.000 1.022 428 R CB 0.697 30.971 30.300 -0.043 0.000 0.976 428 R HN -0.158 nan 8.270 nan 0.000 0.443 429 P HA 0.006 nan 4.420 nan 0.000 0.268 429 P C -0.536 176.768 177.300 0.007 0.000 1.204 429 P CA -0.032 63.035 63.100 -0.055 0.000 0.768 429 P CB 0.791 32.450 31.700 -0.069 0.000 0.842 430 T N -0.705 113.864 114.554 0.025 0.000 2.926 430 T HA 0.134 4.470 4.350 -0.024 0.000 0.307 430 T C 0.674 175.381 174.700 0.011 0.000 1.059 430 T CA -0.169 61.950 62.100 0.033 0.000 1.122 430 T CB 0.682 69.596 68.868 0.077 0.000 0.972 430 T HN 0.393 nan 8.240 nan 0.000 0.545 431 E N 0.690 120.889 120.200 -0.001 0.000 2.526 431 E HA 0.379 4.714 4.350 -0.024 0.000 0.208 431 E C 0.985 177.549 176.600 -0.059 0.000 0.997 431 E CA -0.075 56.308 56.400 -0.029 0.000 0.961 431 E CB 0.332 30.013 29.700 -0.031 0.000 1.030 431 E HN 1.151 nan 8.360 nan 0.000 0.483 432 G N 1.440 110.217 108.800 -0.038 0.000 2.785 432 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.685 432 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.685 432 G C -0.567 174.299 174.900 -0.056 0.000 1.480 432 G CA -0.154 44.894 45.100 -0.088 0.000 0.915 432 G HN 0.243 nan 8.290 nan 0.000 0.576 433 Y N -1.466 118.763 120.300 -0.118 0.000 2.534 433 Y HA 0.818 5.356 4.550 -0.020 0.000 0.329 433 Y C 0.419 176.225 175.900 -0.156 0.000 1.154 433 Y CA -1.948 56.067 58.100 -0.141 0.000 1.192 433 Y CB 1.263 39.635 38.460 -0.146 0.000 1.275 433 Y HN 0.521 nan 8.280 nan 0.000 0.491 434 L N 3.118 124.351 121.223 0.017 0.000 2.255 434 L HA 0.576 4.901 4.340 -0.024 0.000 0.289 434 L C 0.091 177.006 176.870 0.076 0.000 1.046 434 L CA -0.973 53.818 54.840 -0.081 0.000 0.816 434 L CB 0.920 42.916 42.059 -0.105 0.000 1.197 434 L HN 0.906 nan 8.230 nan 0.000 0.427 435 A N 4.578 127.428 122.820 0.050 0.000 2.454 435 A HA 0.532 4.838 4.320 -0.024 0.000 0.260 435 A C -0.001 177.694 177.584 0.186 0.000 1.106 435 A CA -0.307 51.826 52.037 0.160 0.000 0.780 435 A CB 0.326 19.390 19.000 0.106 0.000 1.044 435 A HN 0.572 nan 8.150 nan 0.000 0.498 436 V N -0.597 119.450 119.914 0.222 0.000 3.074 436 V HA 0.951 5.057 4.120 -0.024 0.000 0.314 436 V C 0.008 176.265 176.094 0.271 0.000 1.117 436 V CA -0.557 61.873 62.300 0.217 0.000 1.014 436 V CB 1.590 33.515 31.823 0.170 0.000 1.057 436 V HN 1.570 nan 8.190 nan 0.000 0.438 437 A N 2.185 125.156 122.820 0.253 0.000 2.287 437 A HA 0.859 5.164 4.320 -0.024 0.000 0.317 437 A C -0.609 177.034 177.584 0.099 0.000 1.220 437 A CA -0.602 51.544 52.037 0.180 0.000 0.835 437 A CB 1.127 20.362 19.000 0.392 0.000 1.180 437 A HN 1.385 nan 8.150 nan 0.000 0.500 438 V N 3.111 123.037 119.914 0.020 0.000 2.555 438 V HA 0.729 4.835 4.120 -0.024 0.000 0.302 438 V C 0.212 176.353 176.094 0.078 0.000 1.038 438 V CA -0.493 61.876 62.300 0.114 0.000 0.887 438 V CB 1.205 33.158 31.823 0.216 0.000 0.991 438 V HN 1.130 nan 8.190 nan 0.000 0.434 439 V N 1.028 121.024 119.914 0.137 0.000 3.158 439 V HA 0.790 4.896 4.120 -0.024 0.000 0.311 439 V C -0.652 175.494 176.094 0.088 0.000 1.181 439 V CA -1.359 60.986 62.300 0.075 0.000 1.054 439 V CB 2.135 33.976 31.823 0.030 0.000 1.085 439 V HN 0.609 nan 8.190 nan 0.000 0.446 440 K N 1.445 121.815 120.400 -0.050 0.000 2.322 440 K HA 0.325 4.630 4.320 -0.024 0.000 0.283 440 K C 1.009 177.530 176.600 -0.132 0.000 1.042 440 K CA 0.238 56.401 56.287 -0.206 0.000 0.958 440 K CB 0.970 33.333 32.500 -0.229 0.000 0.984 440 K HN 0.848 nan 8.250 nan 0.000 0.473 441 K N 2.492 122.795 120.400 -0.161 0.000 2.074 441 K HA -0.226 4.079 4.320 -0.024 0.000 0.209 441 K C 1.310 177.860 176.600 -0.082 0.000 1.048 441 K CA 1.835 58.069 56.287 -0.089 0.000 0.926 441 K CB -0.016 32.431 32.500 -0.089 0.000 0.713 441 K HN 0.637 nan 8.250 nan 0.000 0.444 442 A N 1.185 123.935 122.820 -0.116 0.000 2.121 442 A HA -0.109 4.196 4.320 -0.024 0.000 0.218 442 A C 1.130 178.673 177.584 -0.068 0.000 1.154 442 A CA 0.835 52.818 52.037 -0.089 0.000 0.679 442 A CB -0.358 18.579 19.000 -0.105 0.000 0.795 442 A HN 0.327 nan 8.150 nan 0.000 0.458 443 N N 1.765 120.423 118.700 -0.070 0.000 3.050 443 N HA 0.093 4.818 4.740 -0.024 0.000 0.289 443 N C -0.824 174.670 175.510 -0.027 0.000 1.209 443 N CA 0.057 53.079 53.050 -0.047 0.000 1.154 443 N CB -0.391 38.066 38.487 -0.050 0.000 1.444 443 N HN 0.508 nan 8.380 nan 0.000 0.529 444 E N -0.473 119.713 120.200 -0.023 0.000 2.373 444 E HA 0.326 4.661 4.350 -0.024 0.000 0.267 444 E C 1.004 177.603 176.600 -0.002 0.000 1.032 444 E CA 0.164 56.557 56.400 -0.011 0.000 0.889 444 E CB 0.579 30.271 29.700 -0.013 0.000 0.984 444 E HN 0.533 nan 8.360 nan 0.000 0.425 445 G N 2.120 110.925 108.800 0.008 0.000 2.179 445 G HA2 -0.284 3.662 3.960 -0.024 0.000 0.260 445 G HA3 -0.284 3.662 3.960 -0.024 0.000 0.260 445 G C -0.060 174.853 174.900 0.021 0.000 0.977 445 G CA 0.146 45.254 45.100 0.014 0.000 0.641 445 G HN 0.395 nan 8.290 nan 0.000 0.533 446 L N 2.736 123.973 121.223 0.022 0.000 2.360 446 L HA 0.719 5.044 4.340 -0.024 0.000 0.276 446 L C 0.770 177.679 176.870 0.065 0.000 1.121 446 L CA 0.751 55.611 54.840 0.034 0.000 0.845 446 L CB 0.845 42.918 42.059 0.023 0.000 1.143 446 L HN 0.641 nan 8.230 nan 0.000 0.452 447 T N 0.889 115.494 114.554 0.086 0.000 2.838 447 T HA 0.174 4.509 4.350 -0.024 0.000 0.292 447 T C 0.700 175.519 174.700 0.200 0.000 1.113 447 T CA -0.572 61.615 62.100 0.145 0.000 1.008 447 T CB 0.316 69.265 68.868 0.135 0.000 1.259 447 T HN 0.729 nan 8.240 nan 0.000 0.520 448 W N 1.436 122.798 121.300 0.103 0.000 2.308 448 W HA -0.196 4.449 4.660 -0.025 0.000 0.301 448 W C 0.857 177.462 176.519 0.144 0.000 1.220 448 W CA 1.875 59.304 57.345 0.141 0.000 1.240 448 W CB -0.394 29.134 29.460 0.114 0.000 1.142 448 W HN 0.662 nan 8.180 nan 0.000 0.521 449 N N 0.156 118.957 118.700 0.169 0.000 2.461 449 N HA -0.087 4.639 4.740 -0.024 0.000 0.188 449 N C 0.959 176.473 175.510 0.006 0.000 1.134 449 N CA 1.352 54.448 53.050 0.076 0.000 0.878 449 N CB -0.041 38.528 38.487 0.136 0.000 0.972 449 N HN 0.115 nan 8.380 nan 0.000 0.456 450 S N -0.749 114.948 115.700 -0.004 0.000 2.741 450 S HA 0.247 4.703 4.470 -0.024 0.000 0.247 450 S C 1.069 175.632 174.600 -0.060 0.000 1.050 450 S CA -0.432 57.749 58.200 -0.032 0.000 1.025 450 S CB 0.004 63.200 63.200 -0.007 0.000 0.897 450 S HN -0.077 nan 8.310 nan 0.000 0.508 451 L N 1.677 122.847 121.223 -0.088 0.000 2.313 451 L HA 0.330 4.655 4.340 -0.024 0.000 0.214 451 L C 1.221 177.894 176.870 -0.328 0.000 1.119 451 L CA 0.954 55.780 54.840 -0.023 0.000 0.809 451 L CB -0.330 41.791 42.059 0.102 0.000 0.933 451 L HN 0.355 nan 8.230 nan 0.000 0.449 452 K N 0.709 120.721 120.400 -0.646 0.000 2.489 452 K HA -0.096 4.209 4.320 -0.024 0.000 0.278 452 K C 0.015 176.278 176.600 -0.561 0.000 1.000 452 K CA 0.486 56.081 56.287 -1.153 0.000 1.012 452 K CB 0.226 32.227 32.500 -0.833 0.000 0.903 452 K HN 0.178 nan 8.250 nan 0.000 0.485 453 D N 1.028 121.115 120.400 -0.523 0.000 3.077 453 D HA -0.168 4.457 4.640 -0.024 0.000 0.217 453 D C -0.297 175.978 176.300 -0.041 0.000 1.162 453 D CA 1.213 55.094 54.000 -0.199 0.000 0.943 453 D CB -0.377 40.326 40.800 -0.161 0.000 1.122 453 D HN 0.479 nan 8.370 nan 0.000 0.413 454 K N 0.453 120.884 120.400 0.051 0.000 2.399 454 K HA 0.456 4.762 4.320 -0.024 0.000 0.247 454 K C 0.842 177.568 176.600 0.210 0.000 1.036 454 K CA -0.361 56.003 56.287 0.128 0.000 0.977 454 K CB 0.882 33.457 32.500 0.126 0.000 1.272 454 K HN -0.019 nan 8.250 nan 0.000 0.501 455 K N 1.061 121.502 120.400 0.068 0.000 2.213 455 K HA 0.253 4.558 4.320 -0.024 0.000 0.270 455 K C -0.313 176.184 176.600 -0.172 0.000 1.002 455 K CA -0.381 55.903 56.287 -0.006 0.000 0.868 455 K CB 1.364 33.846 32.500 -0.032 0.000 1.093 455 K HN 0.662 nan 8.250 nan 0.000 0.454 456 S N 0.744 116.275 115.700 -0.283 0.000 2.568 456 S HA 0.570 5.025 4.470 -0.024 0.000 0.302 456 S C -0.454 173.995 174.600 -0.250 0.000 1.082 456 S CA -0.857 57.041 58.200 -0.504 0.000 1.009 456 S CB 1.090 63.625 63.200 -1.108 0.000 1.069 456 S HN 0.597 nan 8.310 nan 0.000 0.500 457 c N 3.224 121.612 118.600 -0.353 0.000 2.340 457 c HA 0.659 5.214 4.570 -0.024 0.000 0.323 457 c C -0.346 173.656 174.090 -0.145 0.000 1.260 457 c CA -0.622 55.610 56.329 -0.162 0.000 1.464 457 c CB -0.406 41.986 42.510 -0.195 0.000 2.156 457 c HN 0.908 nan 8.230 nan 0.000 0.476 458 H N 1.157 120.331 119.070 0.172 0.000 2.572 458 H HA 0.265 4.807 4.556 -0.024 0.000 0.359 458 H C 0.934 176.344 175.328 0.138 0.000 1.134 458 H CA -0.051 56.154 56.048 0.262 0.000 1.187 458 H CB 2.101 32.083 29.762 0.367 0.000 1.597 458 H HN 0.717 nan 8.280 nan 0.000 0.524 459 T N 0.488 115.158 114.554 0.192 0.000 2.652 459 T HA 0.057 4.392 4.350 -0.024 0.000 0.267 459 T C 0.856 175.488 174.700 -0.114 0.000 1.039 459 T CA 0.935 62.993 62.100 -0.070 0.000 1.153 459 T CB 0.117 68.853 68.868 -0.220 0.000 0.863 459 T HN 0.723 nan 8.240 nan 0.000 0.428 460 A N -0.454 122.381 122.820 0.025 0.000 2.581 460 A HA 0.562 4.867 4.320 -0.024 0.000 0.294 460 A C -0.657 176.865 177.584 -0.104 0.000 1.035 460 A CA -0.786 51.276 52.037 0.041 0.000 0.684 460 A CB 0.812 19.923 19.000 0.185 0.000 1.282 460 A HN 0.357 nan 8.150 nan 0.000 0.417 461 V N 2.304 121.981 119.914 -0.395 0.000 2.814 461 V HA 0.192 4.298 4.120 -0.024 0.000 0.307 461 V C 0.942 176.708 176.094 -0.547 0.000 1.089 461 V CA 2.171 63.869 62.300 -1.004 0.000 1.212 461 V CB 0.341 31.582 31.823 -0.970 0.000 0.912 461 V HN 1.113 nan 8.190 nan 0.000 0.497 462 D N 1.005 121.060 120.400 -0.575 0.000 2.748 462 D HA -0.150 4.476 4.640 -0.024 0.000 0.189 462 D C 0.635 176.785 176.300 -0.250 0.000 0.982 462 D CA 1.325 55.193 54.000 -0.220 0.000 1.017 462 D CB -0.510 40.205 40.800 -0.141 0.000 1.076 462 D HN 0.716 nan 8.370 nan 0.000 0.446 463 R N 0.220 120.590 120.500 -0.217 0.000 2.560 463 R HA 0.469 4.794 4.340 -0.024 0.000 0.270 463 R C 1.558 177.910 176.300 0.087 0.000 1.074 463 R CA 0.187 56.171 56.100 -0.193 0.000 1.140 463 R CB 0.552 30.732 30.300 -0.200 0.000 1.073 463 R HN -0.048 nan 8.270 nan 0.000 0.527 464 T N 1.103 115.743 114.554 0.142 0.000 2.588 464 T HA -0.183 4.153 4.350 -0.024 0.000 0.261 464 T C 1.789 176.614 174.700 0.208 0.000 1.069 464 T CA 1.761 63.985 62.100 0.207 0.000 1.172 464 T CB -0.237 68.705 68.868 0.123 0.000 0.863 464 T HN 0.733 nan 8.240 nan 0.000 0.408 465 A N 1.058 124.060 122.820 0.302 0.000 1.929 465 A HA 0.243 4.549 4.320 -0.024 0.000 0.216 465 A C 2.538 180.313 177.584 0.318 0.000 1.176 465 A CA 1.612 53.845 52.037 0.326 0.000 0.628 465 A CB -1.140 18.158 19.000 0.497 0.000 0.816 465 A HN 0.529 nan 8.150 nan 0.000 0.444 466 G N -2.834 106.149 108.800 0.305 0.000 2.484 466 G HA2 -0.037 3.908 3.960 -0.024 0.000 0.218 466 G HA3 -0.037 3.908 3.960 -0.024 0.000 0.218 466 G C 1.185 176.351 174.900 0.444 0.000 1.130 466 G CA 0.999 46.313 45.100 0.357 0.000 0.784 466 G HN 0.635 nan 8.290 nan 0.000 0.543 467 W N -0.680 120.660 121.300 0.066 0.000 5.441 467 W HA 0.062 4.707 4.660 -0.025 0.000 0.169 467 W C 1.356 177.817 176.519 -0.096 0.000 1.574 467 W CA 0.155 57.481 57.345 -0.032 0.000 2.017 467 W CB -0.339 29.068 29.460 -0.089 0.000 0.678 467 W HN 0.037 nan 8.180 nan 0.000 1.088 468 N N 1.751 120.526 118.700 0.125 0.000 2.069 468 N HA -0.169 4.556 4.740 -0.024 0.000 0.191 468 N C 1.558 177.032 175.510 -0.061 0.000 1.031 468 N CA 2.217 55.275 53.050 0.013 0.000 0.852 468 N CB -0.641 37.930 38.487 0.139 0.000 1.018 468 N HN 0.101 nan 8.380 nan 0.000 0.423 469 I N 1.688 122.269 120.570 0.019 0.000 2.110 469 I HA -0.133 4.023 4.170 -0.024 0.000 0.236 469 I C -0.612 175.458 176.117 -0.079 0.000 1.068 469 I CA 1.309 62.612 61.300 0.004 0.000 1.333 469 I CB -2.441 35.585 38.000 0.043 0.000 1.054 469 I HN 0.079 nan 8.210 nan 0.000 0.402 470 P HA -0.143 nan 4.420 nan 0.000 0.216 470 P C 1.886 178.998 177.300 -0.314 0.000 1.153 470 P CA 1.555 64.522 63.100 -0.221 0.000 0.848 470 P CB -0.105 31.101 31.700 -0.824 0.000 0.787 471 M N -0.611 118.660 119.600 -0.549 0.000 2.254 471 M HA 0.040 4.505 4.480 -0.024 0.000 0.265 471 M C 2.408 178.444 176.300 -0.439 0.000 1.066 471 M CA 1.511 56.399 55.300 -0.686 0.000 1.123 471 M CB -2.282 29.495 32.600 -1.372 0.000 1.388 471 M HN -0.019 nan 8.290 nan 0.000 0.425 472 G N 0.286 108.892 108.800 -0.324 0.000 2.418 472 G HA2 -0.155 3.791 3.960 -0.024 0.000 0.217 472 G HA3 -0.155 3.791 3.960 -0.024 0.000 0.217 472 G C 1.714 176.545 174.900 -0.114 0.000 1.158 472 G CA 0.459 45.448 45.100 -0.185 0.000 0.771 472 G HN 0.394 nan 8.290 nan 0.000 0.545 473 L N 0.005 121.188 121.223 -0.068 0.000 2.046 473 L HA -0.025 4.301 4.340 -0.024 0.000 0.208 473 L C 2.855 179.750 176.870 0.042 0.000 1.077 473 L CA 0.768 55.630 54.840 0.036 0.000 0.747 473 L CB -0.296 41.845 42.059 0.137 0.000 0.896 473 L HN 0.210 nan 8.230 nan 0.000 0.432 474 I N -1.308 119.200 120.570 -0.103 0.000 2.252 474 I HA -0.237 3.919 4.170 -0.024 0.000 0.245 474 I C 2.448 178.379 176.117 -0.310 0.000 1.102 474 I CA 0.800 61.878 61.300 -0.370 0.000 1.385 474 I CB -0.221 37.273 38.000 -0.843 0.000 1.064 474 I HN -0.014 nan 8.210 nan 0.000 0.414 475 V N 1.386 121.171 119.914 -0.214 0.000 2.287 475 V HA -0.307 3.798 4.120 -0.024 0.000 0.248 475 V C 2.197 178.252 176.094 -0.066 0.000 1.053 475 V CA 2.102 64.340 62.300 -0.104 0.000 1.027 475 V CB -0.824 30.979 31.823 -0.034 0.000 0.646 475 V HN 0.450 nan 8.190 nan 0.000 0.447 476 N N -0.003 118.665 118.700 -0.054 0.000 2.069 476 N HA -0.194 4.531 4.740 -0.024 0.000 0.191 476 N C 1.926 177.429 175.510 -0.011 0.000 1.031 476 N CA 1.586 54.622 53.050 -0.024 0.000 0.852 476 N CB -0.373 38.105 38.487 -0.016 0.000 1.018 476 N HN 0.595 nan 8.380 nan 0.000 0.423 477 Q N -0.639 119.159 119.800 -0.003 0.000 2.123 477 Q HA -0.036 4.290 4.340 -0.024 0.000 0.199 477 Q C 1.826 177.831 176.000 0.007 0.000 0.966 477 Q CA 1.643 57.463 55.803 0.027 0.000 0.845 477 Q CB -0.154 28.641 28.738 0.095 0.000 0.907 477 Q HN 0.578 nan 8.270 nan 0.000 0.439 478 T N -3.203 111.331 114.554 -0.034 0.000 3.088 478 T HA 0.128 4.464 4.350 -0.024 0.000 0.259 478 T C 1.441 176.138 174.700 -0.006 0.000 1.122 478 T CA 0.498 62.590 62.100 -0.012 0.000 1.095 478 T CB 0.010 68.864 68.868 -0.023 0.000 0.930 478 T HN 0.439 nan 8.240 nan 0.000 0.508 479 G N 0.656 109.448 108.800 -0.013 0.000 2.203 479 G HA2 -0.236 3.709 3.960 -0.024 0.000 0.263 479 G HA3 -0.236 3.709 3.960 -0.024 0.000 0.263 479 G C 0.069 174.964 174.900 -0.010 0.000 1.012 479 G CA 0.514 45.609 45.100 -0.008 0.000 0.749 479 G HN 1.079 nan 8.290 nan 0.000 0.512 480 S N -2.184 113.506 115.700 -0.017 0.000 2.542 480 S HA 0.516 4.972 4.470 -0.024 0.000 0.293 480 S C 0.993 175.583 174.600 -0.017 0.000 1.089 480 S CA 0.051 58.240 58.200 -0.018 0.000 0.961 480 S CB 1.490 64.682 63.200 -0.014 0.000 1.062 480 S HN 0.564 nan 8.310 nan 0.000 0.483 481 c N 3.434 122.016 118.600 -0.029 0.000 2.697 481 c HA 0.431 4.986 4.570 -0.024 0.000 0.267 481 c C 1.785 175.749 174.090 -0.210 0.000 1.278 481 c CA 0.317 56.623 56.329 -0.037 0.000 1.708 481 c CB -1.633 40.859 42.510 -0.030 0.000 1.860 481 c HN 0.856 nan 8.230 nan 0.000 0.589 482 A N 0.861 123.579 122.820 -0.169 0.000 3.033 482 A HA 0.306 4.612 4.320 -0.024 0.000 0.250 482 A C 1.058 178.539 177.584 -0.171 0.000 1.633 482 A CA -0.355 51.545 52.037 -0.228 0.000 1.290 482 A CB -1.162 17.776 19.000 -0.104 0.000 1.048 482 A HN 0.729 nan 8.150 nan 0.000 0.648 483 F N -0.038 119.905 119.950 -0.012 0.000 2.494 483 F HA -0.122 4.391 4.527 -0.023 0.000 0.298 483 F C 1.462 177.307 175.800 0.075 0.000 1.106 483 F CA 0.746 58.716 58.000 -0.050 0.000 1.452 483 F CB -0.212 38.690 39.000 -0.163 0.000 1.085 483 F HN 0.455 nan 8.300 nan 0.000 0.569 484 D N 0.607 121.016 120.400 0.016 0.000 2.340 484 D HA -0.083 4.542 4.640 -0.024 0.000 0.220 484 D C 0.943 177.329 176.300 0.143 0.000 1.039 484 D CA 0.438 54.544 54.000 0.177 0.000 0.866 484 D CB -0.329 40.473 40.800 0.004 0.000 0.913 484 D HN 0.582 nan 8.370 nan 0.000 0.523 485 E N -1.262 118.999 120.200 0.102 0.000 2.601 485 E HA 0.118 4.454 4.350 -0.024 0.000 0.219 485 E C 0.670 177.318 176.600 0.081 0.000 0.964 485 E CA -0.421 56.026 56.400 0.079 0.000 1.050 485 E CB 0.191 29.904 29.700 0.021 0.000 1.068 485 E HN 0.071 nan 8.360 nan 0.000 0.496 486 F N 0.772 120.684 119.950 -0.064 0.000 2.098 486 F HA 0.038 4.550 4.527 -0.025 0.000 0.294 486 F C 0.397 176.022 175.800 -0.290 0.000 1.107 486 F CA 0.987 58.839 58.000 -0.247 0.000 1.234 486 F CB 0.263 39.010 39.000 -0.422 0.000 1.002 486 F HN -0.194 nan 8.300 nan 0.000 0.472 487 F N 0.672 120.711 119.950 0.150 0.000 2.385 487 F HA 0.209 4.723 4.527 -0.023 0.000 0.336 487 F C 1.759 177.583 175.800 0.040 0.000 1.100 487 F CA -0.171 57.864 58.000 0.059 0.000 1.116 487 F CB 0.893 40.029 39.000 0.228 0.000 1.166 487 F HN -0.032 nan 8.300 nan 0.000 0.511 488 S N 1.535 117.340 115.700 0.176 0.000 2.365 488 S HA -0.143 4.313 4.470 -0.024 0.000 0.225 488 S C 0.336 175.018 174.600 0.138 0.000 1.039 488 S CA 0.972 59.236 58.200 0.106 0.000 1.033 488 S CB -0.325 62.909 63.200 0.057 0.000 0.887 488 S HN 0.748 nan 8.310 nan 0.000 0.447 489 Q N -0.678 119.221 119.800 0.165 0.000 2.456 489 Q HA 0.751 5.077 4.340 -0.024 0.000 0.284 489 Q C -1.581 174.518 176.000 0.165 0.000 1.061 489 Q CA -0.659 55.230 55.803 0.144 0.000 0.799 489 Q CB 2.580 31.369 28.738 0.085 0.000 1.445 489 Q HN 0.330 nan 8.270 nan 0.000 0.411 490 S N -0.098 115.703 115.700 0.168 0.000 2.607 490 S HA 0.496 4.952 4.470 -0.024 0.000 0.273 490 S C -1.648 173.053 174.600 0.169 0.000 1.148 490 S CA -0.637 57.677 58.200 0.191 0.000 0.833 490 S CB 1.738 65.132 63.200 0.322 0.000 1.130 490 S HN 0.706 nan 8.310 nan 0.000 0.470 491 c N 2.487 121.204 118.600 0.194 0.000 2.291 491 c HA 0.825 5.380 4.570 -0.024 0.000 0.322 491 c C 0.023 174.278 174.090 0.276 0.000 1.205 491 c CA -0.211 56.237 56.329 0.198 0.000 1.495 491 c CB -1.316 41.294 42.510 0.168 0.000 2.127 491 c HN 0.884 nan 8.230 nan 0.000 0.452 492 A N 8.044 130.980 122.820 0.193 0.000 2.842 492 A HA 0.634 4.940 4.320 -0.024 0.000 0.339 492 A C -2.786 174.817 177.584 0.032 0.000 1.177 492 A CA -1.128 50.972 52.037 0.106 0.000 0.797 492 A CB 0.225 19.200 19.000 -0.042 0.000 1.094 492 A HN 0.694 nan 8.150 nan 0.000 0.474 493 P HA 0.258 nan 4.420 nan 0.000 0.262 493 P C 1.214 178.535 177.300 0.035 0.000 1.182 493 P CA 2.157 65.332 63.100 0.124 0.000 0.761 493 P CB 0.819 32.701 31.700 0.303 0.000 0.795 494 G N 1.447 110.251 108.800 0.007 0.000 2.238 494 G HA2 -0.111 3.834 3.960 -0.024 0.000 0.217 494 G HA3 -0.111 3.834 3.960 -0.024 0.000 0.217 494 G C 0.445 175.301 174.900 -0.073 0.000 0.996 494 G CA 0.011 45.089 45.100 -0.036 0.000 0.632 494 G HN 0.826 nan 8.290 nan 0.000 0.503 495 A N 0.152 122.924 122.820 -0.080 0.000 2.280 495 A HA 0.554 4.859 4.320 -0.024 0.000 0.268 495 A C 0.394 177.982 177.584 0.007 0.000 1.111 495 A CA 0.598 52.608 52.037 -0.046 0.000 0.814 495 A CB 0.156 19.141 19.000 -0.025 0.000 1.093 495 A HN 0.526 nan 8.150 nan 0.000 0.498 496 D N 0.078 120.495 120.400 0.029 0.000 2.472 496 D HA 0.141 4.767 4.640 -0.024 0.000 0.248 496 D C -1.607 174.717 176.300 0.039 0.000 1.174 496 D CA -1.375 52.645 54.000 0.034 0.000 0.883 496 D CB 0.784 41.609 40.800 0.041 0.000 1.149 496 D HN 0.066 nan 8.370 nan 0.000 0.488 497 P HA -0.153 nan 4.420 nan 0.000 0.219 497 P C 0.598 177.923 177.300 0.041 0.000 1.146 497 P CA 1.555 64.677 63.100 0.037 0.000 0.808 497 P CB 0.009 31.725 31.700 0.027 0.000 0.779 498 K N -1.011 119.412 120.400 0.038 0.000 2.404 498 K HA 0.151 4.457 4.320 -0.024 0.000 0.194 498 K C 0.779 177.407 176.600 0.046 0.000 1.023 498 K CA -0.065 56.244 56.287 0.038 0.000 1.094 498 K CB -0.172 32.346 32.500 0.030 0.000 0.841 498 K HN 0.082 nan 8.250 nan 0.000 0.523 499 S N 1.163 116.896 115.700 0.055 0.000 2.669 499 S HA 0.148 4.603 4.470 -0.024 0.000 0.270 499 S C 1.221 175.871 174.600 0.084 0.000 1.225 499 S CA -0.944 57.296 58.200 0.068 0.000 0.991 499 S CB 1.417 64.663 63.200 0.077 0.000 0.987 499 S HN 0.435 nan 8.310 nan 0.000 0.552 500 R N 0.441 120.997 120.500 0.095 0.000 2.159 500 R HA -0.030 4.296 4.340 -0.024 0.000 0.237 500 R C 1.708 178.097 176.300 0.148 0.000 1.131 500 R CA 1.327 57.494 56.100 0.113 0.000 0.982 500 R CB -1.062 29.308 30.300 0.116 0.000 0.868 500 R HN 0.657 nan 8.270 nan 0.000 0.453 501 L N 0.284 121.607 121.223 0.167 0.000 2.362 501 L HA -0.084 4.241 4.340 -0.024 0.000 0.219 501 L C 1.579 178.539 176.870 0.150 0.000 1.134 501 L CA 0.542 55.500 54.840 0.196 0.000 0.807 501 L CB -0.002 42.189 42.059 0.220 0.000 0.927 501 L HN 0.356 nan 8.230 nan 0.000 0.447 502 c N -1.488 117.183 118.600 0.118 0.000 3.183 502 c HA 0.300 4.855 4.570 -0.024 0.000 0.285 502 c C 2.708 176.860 174.090 0.103 0.000 1.313 502 c CA -0.094 56.298 56.329 0.104 0.000 1.711 502 c CB -0.299 42.258 42.510 0.078 0.000 2.135 502 c HN 0.540 nan 8.230 nan 0.000 0.651 503 A N 0.727 123.607 122.820 0.100 0.000 1.978 503 A HA -0.127 4.179 4.320 -0.024 0.000 0.220 503 A C 1.705 179.340 177.584 0.086 0.000 1.170 503 A CA 1.688 53.776 52.037 0.085 0.000 0.636 503 A CB -0.297 18.750 19.000 0.078 0.000 0.810 503 A HN 0.447 nan 8.150 nan 0.000 0.448 504 L N -0.642 120.636 121.223 0.093 0.000 2.509 504 L HA 0.116 4.442 4.340 -0.024 0.000 0.222 504 L C 0.865 177.840 176.870 0.175 0.000 1.123 504 L CA -0.196 54.694 54.840 0.083 0.000 0.856 504 L CB -1.109 40.957 42.059 0.011 0.000 0.985 504 L HN 0.341 nan 8.230 nan 0.000 0.456 505 c N -0.429 118.287 118.600 0.194 0.000 2.689 505 c HA 0.382 4.938 4.570 -0.024 0.000 0.409 505 c C 1.775 175.978 174.090 0.189 0.000 1.293 505 c CA 0.138 56.623 56.329 0.259 0.000 2.136 505 c CB 0.543 43.157 42.510 0.173 0.000 2.719 505 c HN 0.558 nan 8.230 nan 0.000 0.644 506 A N 1.460 124.342 122.820 0.104 0.000 2.358 506 A HA 0.578 4.883 4.320 -0.024 0.000 0.223 506 A C 1.140 178.688 177.584 -0.061 0.000 1.218 506 A CA 1.004 53.030 52.037 -0.018 0.000 0.942 506 A CB -0.721 18.161 19.000 -0.197 0.000 1.005 506 A HN 2.072 nan 8.150 nan 0.000 0.514 507 G N 0.969 109.736 108.800 -0.055 0.000 2.601 507 G HA2 -0.154 3.791 3.960 -0.024 0.000 0.252 507 G HA3 -0.154 3.791 3.960 -0.024 0.000 0.252 507 G C -0.184 174.668 174.900 -0.079 0.000 1.294 507 G CA 0.279 45.350 45.100 -0.048 0.000 0.912 507 G HN 1.048 nan 8.290 nan 0.000 0.574 508 D N -0.828 119.539 120.400 -0.054 0.000 2.469 508 D HA 0.420 5.046 4.640 -0.024 0.000 0.278 508 D C 1.156 177.428 176.300 -0.046 0.000 1.231 508 D CA 0.293 54.262 54.000 -0.051 0.000 1.075 508 D CB -0.045 40.735 40.800 -0.034 0.000 1.121 508 D HN 0.253 nan 8.370 nan 0.000 0.571 509 D N -0.875 119.506 120.400 -0.032 0.000 2.149 509 D HA -0.183 4.442 4.640 -0.024 0.000 0.194 509 D C 1.632 177.922 176.300 -0.016 0.000 1.001 509 D CA 1.417 55.404 54.000 -0.021 0.000 0.849 509 D CB -0.100 40.695 40.800 -0.009 0.000 0.939 509 D HN 0.496 nan 8.370 nan 0.000 0.449 510 Q N -0.795 118.996 119.800 -0.014 0.000 2.403 510 Q HA 0.198 4.524 4.340 -0.024 0.000 0.203 510 Q C 0.937 176.930 176.000 -0.011 0.000 0.932 510 Q CA 0.443 56.240 55.803 -0.010 0.000 0.945 510 Q CB 0.691 29.424 28.738 -0.008 0.000 1.045 510 Q HN 0.317 nan 8.270 nan 0.000 0.511 511 G N 1.326 110.116 108.800 -0.017 0.000 2.176 511 G HA2 -0.270 3.676 3.960 -0.024 0.000 0.252 511 G HA3 -0.270 3.676 3.960 -0.024 0.000 0.252 511 G C -0.001 174.892 174.900 -0.011 0.000 1.024 511 G CA 0.070 45.161 45.100 -0.015 0.000 0.755 511 G HN 0.245 nan 8.290 nan 0.000 0.507 512 L N -0.520 120.694 121.223 -0.015 0.000 2.399 512 L HA 0.515 4.841 4.340 -0.024 0.000 0.265 512 L C 0.576 177.436 176.870 -0.017 0.000 1.089 512 L CA -0.399 54.433 54.840 -0.013 0.000 0.802 512 L CB 0.825 42.876 42.059 -0.014 0.000 1.180 512 L HN 0.138 nan 8.230 nan 0.000 0.454 513 D N 0.716 121.107 120.400 -0.015 0.000 2.716 513 D HA -0.166 4.460 4.640 -0.024 0.000 0.239 513 D C 0.000 176.294 176.300 -0.011 0.000 1.125 513 D CA 0.837 54.825 54.000 -0.019 0.000 0.681 513 D CB -0.735 40.045 40.800 -0.032 0.000 1.070 513 D HN 0.431 nan 8.370 nan 0.000 0.432 514 K N -0.028 120.373 120.400 0.002 0.000 2.416 514 K HA 0.231 4.536 4.320 -0.024 0.000 0.283 514 K C 0.862 177.480 176.600 0.029 0.000 1.037 514 K CA 0.239 56.537 56.287 0.018 0.000 0.995 514 K CB 0.494 33.009 32.500 0.025 0.000 0.938 514 K HN 0.513 nan 8.250 nan 0.000 0.475 515 c N 2.982 121.612 118.600 0.051 0.000 4.358 515 c HA -0.162 4.393 4.570 -0.024 0.000 0.287 515 c C 0.399 174.516 174.090 0.045 0.000 1.414 515 c CA 0.370 56.740 56.329 0.068 0.000 1.949 515 c CB -2.727 39.823 42.510 0.066 0.000 1.274 515 c HN 0.620 nan 8.230 nan 0.000 0.793 516 V N -0.375 119.548 119.914 0.015 0.000 2.572 516 V HA 0.483 4.589 4.120 -0.024 0.000 0.291 516 V C -0.995 175.067 176.094 -0.053 0.000 1.039 516 V CA -0.691 61.593 62.300 -0.027 0.000 1.055 516 V CB 0.839 32.627 31.823 -0.059 0.000 0.969 516 V HN 0.429 nan 8.190 nan 0.000 0.482 517 P HA 0.233 nan 4.420 nan 0.000 0.218 517 P C -0.898 176.043 177.300 -0.599 0.000 1.793 517 P CA 0.188 63.245 63.100 -0.073 0.000 0.941 517 P CB -0.555 31.197 31.700 0.086 0.000 1.919 518 N N -1.651 116.514 118.700 -0.892 0.000 2.934 518 N HA 0.093 4.818 4.740 -0.024 0.000 0.253 518 N C 0.632 175.686 175.510 -0.759 0.000 1.466 518 N CA -0.739 51.712 53.050 -0.999 0.000 0.858 518 N CB 0.060 38.297 38.487 -0.417 0.000 1.459 518 N HN -0.203 nan 8.380 nan 0.000 0.532 519 S N -0.740 114.738 115.700 -0.370 0.000 2.500 519 S HA -0.112 4.343 4.470 -0.024 0.000 0.239 519 S C 1.055 175.648 174.600 -0.011 0.000 0.989 519 S CA 0.572 58.763 58.200 -0.015 0.000 0.951 519 S CB -0.473 62.777 63.200 0.085 0.000 0.759 519 S HN 0.575 nan 8.310 nan 0.000 0.523 520 K N 0.893 121.247 120.400 -0.077 0.000 2.147 520 K HA -0.037 4.269 4.320 -0.024 0.000 0.205 520 K C 0.842 177.416 176.600 -0.043 0.000 1.049 520 K CA 1.122 57.379 56.287 -0.050 0.000 0.936 520 K CB -0.161 32.302 32.500 -0.063 0.000 0.722 520 K HN 0.535 nan 8.250 nan 0.000 0.446 521 E N 2.067 122.245 120.200 -0.036 0.000 2.299 521 E HA -0.045 4.291 4.350 -0.024 0.000 0.272 521 E C 0.671 177.261 176.600 -0.016 0.000 1.043 521 E CA 0.215 56.610 56.400 -0.008 0.000 0.895 521 E CB 1.162 30.894 29.700 0.054 0.000 1.011 521 E HN -0.026 nan 8.360 nan 0.000 0.432 522 K N 3.571 123.868 120.400 -0.171 0.000 2.089 522 K HA -0.215 4.091 4.320 -0.024 0.000 0.210 522 K C 0.219 176.627 176.600 -0.319 0.000 1.048 522 K CA 1.500 57.574 56.287 -0.355 0.000 0.926 522 K CB -0.108 31.970 32.500 -0.703 0.000 0.714 522 K HN 0.633 nan 8.250 nan 0.000 0.448 523 Y N -0.763 119.546 120.300 0.016 0.000 2.583 523 Y HA 0.122 4.657 4.550 -0.025 0.000 0.294 523 Y C -0.222 175.719 175.900 0.069 0.000 1.170 523 Y CA -1.003 57.095 58.100 -0.003 0.000 1.265 523 Y CB -0.710 37.739 38.460 -0.019 0.000 1.119 523 Y HN 0.043 nan 8.280 nan 0.000 0.522 524 Y N 1.273 121.632 120.300 0.097 0.000 2.346 524 Y HA 0.464 4.998 4.550 -0.026 0.000 0.330 524 Y C 1.013 176.970 175.900 0.094 0.000 1.178 524 Y CA 0.677 58.831 58.100 0.090 0.000 1.331 524 Y CB 0.234 38.729 38.460 0.057 0.000 1.253 524 Y HN 0.428 nan 8.280 nan 0.000 0.529 525 G N 3.879 112.104 108.800 -0.959 0.000 2.741 525 G HA2 -0.347 3.598 3.960 -0.024 0.000 0.222 525 G HA3 -0.347 3.598 3.960 -0.024 0.000 0.222 525 G C -0.082 174.668 174.900 -0.249 0.000 1.364 525 G CA 0.076 44.716 45.100 -0.768 0.000 0.866 525 G HN 0.741 nan 8.290 nan 0.000 0.555 526 Y N 0.358 120.630 120.300 -0.047 0.000 2.081 526 Y HA -0.149 4.387 4.550 -0.024 0.000 0.280 526 Y C 3.482 179.439 175.900 0.096 0.000 1.163 526 Y CA 2.771 60.887 58.100 0.026 0.000 1.135 526 Y CB -1.198 37.259 38.460 -0.004 0.000 0.970 526 Y HN 0.606 nan 8.280 nan 0.000 0.498 527 T N -0.745 113.987 114.554 0.295 0.000 2.777 527 T HA -0.121 4.214 4.350 -0.024 0.000 0.266 527 T C 2.274 177.104 174.700 0.217 0.000 1.040 527 T CA 1.359 63.660 62.100 0.335 0.000 1.141 527 T CB -1.007 68.078 68.868 0.361 0.000 0.868 527 T HN 0.568 nan 8.240 nan 0.000 0.444 528 G N 1.156 110.036 108.800 0.132 0.000 2.418 528 G HA2 -0.039 3.906 3.960 -0.024 0.000 0.217 528 G HA3 -0.039 3.906 3.960 -0.024 0.000 0.217 528 G C 1.820 176.783 174.900 0.106 0.000 1.158 528 G CA 0.864 46.017 45.100 0.089 0.000 0.771 528 G HN 0.580 nan 8.290 nan 0.000 0.545 529 A N 0.193 123.074 122.820 0.102 0.000 1.930 529 A HA 0.125 4.431 4.320 -0.024 0.000 0.217 529 A C 2.152 179.772 177.584 0.059 0.000 1.175 529 A CA 1.409 53.488 52.037 0.071 0.000 0.627 529 A CB -0.504 18.556 19.000 0.100 0.000 0.815 529 A HN 0.355 nan 8.150 nan 0.000 0.443 530 F N 0.580 120.526 119.950 -0.007 0.000 2.186 530 F HA -0.094 4.419 4.527 -0.022 0.000 0.299 530 F C 2.296 178.059 175.800 -0.061 0.000 1.090 530 F CA 1.676 59.678 58.000 0.003 0.000 1.307 530 F CB -0.216 38.838 39.000 0.089 0.000 1.019 530 F HN 0.217 nan 8.300 nan 0.000 0.489 531 R N -0.536 119.757 120.500 -0.345 0.000 2.081 531 R HA -0.213 4.113 4.340 -0.024 0.000 0.235 531 R C 2.627 178.676 176.300 -0.419 0.000 1.131 531 R CA 1.649 57.272 56.100 -0.795 0.000 0.960 531 R CB -1.204 28.333 30.300 -1.272 0.000 0.856 531 R HN 0.521 nan 8.270 nan 0.000 0.436 532 c N 0.648 118.998 118.600 -0.416 0.000 2.401 532 c HA -0.130 4.426 4.570 -0.024 0.000 0.276 532 c C 2.554 176.390 174.090 -0.424 0.000 1.233 532 c CA 1.058 56.956 56.329 -0.719 0.000 1.753 532 c CB -1.110 40.962 42.510 -0.730 0.000 2.029 532 c HN 0.657 nan 8.230 nan 0.000 0.478 533 L N 2.021 123.055 121.223 -0.315 0.000 2.027 533 L HA 0.152 4.478 4.340 -0.024 0.000 0.206 533 L C 2.717 179.478 176.870 -0.182 0.000 1.074 533 L CA 2.560 57.262 54.840 -0.231 0.000 0.745 533 L CB -1.091 40.861 42.059 -0.178 0.000 0.898 533 L HN 0.343 nan 8.230 nan 0.000 0.433 534 A N -0.646 122.032 122.820 -0.237 0.000 1.917 534 A HA -0.249 4.057 4.320 -0.024 0.000 0.219 534 A C 2.081 179.660 177.584 -0.009 0.000 1.182 534 A CA 2.048 54.060 52.037 -0.041 0.000 0.633 534 A CB -0.714 18.332 19.000 0.078 0.000 0.819 534 A HN 0.667 nan 8.150 nan 0.000 0.448 535 E N -0.636 119.529 120.200 -0.058 0.000 2.502 535 E HA 0.007 4.343 4.350 -0.024 0.000 0.194 535 E C -0.474 176.088 176.600 -0.064 0.000 1.062 535 E CA 0.252 56.637 56.400 -0.025 0.000 0.867 535 E CB 0.021 29.721 29.700 0.000 0.000 0.888 535 E HN 0.467 nan 8.360 nan 0.000 0.510 536 D N -0.520 119.818 120.400 -0.104 0.000 2.945 536 D HA -0.169 4.456 4.640 -0.024 0.000 0.225 536 D C 0.980 177.210 176.300 -0.116 0.000 1.158 536 D CA 0.464 54.401 54.000 -0.106 0.000 0.805 536 D CB -1.415 39.339 40.800 -0.078 0.000 1.098 536 D HN 0.141 nan 8.370 nan 0.000 0.426 537 V N -0.660 119.151 119.914 -0.172 0.000 2.453 537 V HA 0.009 4.115 4.120 -0.024 0.000 0.247 537 V C 1.761 177.746 176.094 -0.181 0.000 1.048 537 V CA 2.003 64.188 62.300 -0.192 0.000 1.049 537 V CB 0.043 31.656 31.823 -0.350 0.000 0.672 537 V HN 0.390 nan 8.190 nan 0.000 0.457 538 G N -1.501 107.169 108.800 -0.216 0.000 2.511 538 G HA2 0.403 4.349 3.960 -0.024 0.000 0.318 538 G HA3 0.403 4.349 3.960 -0.024 0.000 0.318 538 G C -0.281 174.524 174.900 -0.159 0.000 1.210 538 G CA -0.221 44.767 45.100 -0.185 0.000 0.969 538 G HN 0.082 nan 8.290 nan 0.000 0.484 539 D N -1.120 119.196 120.400 -0.141 0.000 2.271 539 D HA 0.033 4.659 4.640 -0.024 0.000 0.206 539 D C 0.458 176.674 176.300 -0.141 0.000 0.967 539 D CA 0.856 54.789 54.000 -0.112 0.000 0.867 539 D CB 1.240 42.002 40.800 -0.064 0.000 0.960 539 D HN 0.121 nan 8.370 nan 0.000 0.509 540 V N 0.040 119.809 119.914 -0.241 0.000 2.808 540 V HA 0.652 4.758 4.120 -0.024 0.000 0.308 540 V C -1.732 174.049 176.094 -0.522 0.000 1.099 540 V CA -0.773 61.307 62.300 -0.366 0.000 0.920 540 V CB 1.970 33.531 31.823 -0.437 0.000 1.014 540 V HN 0.035 nan 8.190 nan 0.000 0.425 541 A N 5.793 128.341 122.820 -0.453 0.000 2.331 541 A HA 0.865 5.171 4.320 -0.024 0.000 0.320 541 A C -1.230 176.098 177.584 -0.428 0.000 1.138 541 A CA -0.380 51.440 52.037 -0.362 0.000 0.790 541 A CB 0.861 19.827 19.000 -0.058 0.000 1.206 541 A HN 0.748 nan 8.150 nan 0.000 0.470 542 F N 3.077 123.010 119.950 -0.029 0.000 2.334 542 F HA 0.460 4.973 4.527 -0.025 0.000 0.365 542 F C 0.759 176.652 175.800 0.156 0.000 1.124 542 F CA -0.194 57.849 58.000 0.070 0.000 1.166 542 F CB 0.990 40.011 39.000 0.036 0.000 1.355 542 F HN 0.533 nan 8.300 nan 0.000 0.532 543 V N 0.096 120.201 119.914 0.318 0.000 3.426 543 V HA 0.685 4.790 4.120 -0.024 0.000 0.305 543 V C -0.752 175.517 176.094 0.291 0.000 1.350 543 V CA -1.264 61.244 62.300 0.347 0.000 1.013 543 V CB 1.877 33.866 31.823 0.276 0.000 1.191 543 V HN 0.453 nan 8.190 nan 0.000 0.479 544 K N -0.355 120.123 120.400 0.129 0.000 2.238 544 K HA 0.495 4.801 4.320 -0.024 0.000 0.239 544 K C 0.617 177.194 176.600 -0.039 0.000 0.987 544 K CA -0.041 56.267 56.287 0.035 0.000 0.857 544 K CB 1.695 34.115 32.500 -0.133 0.000 1.154 544 K HN 0.656 nan 8.250 nan 0.000 0.439 545 N N 1.038 119.743 118.700 0.009 0.000 2.061 545 N HA -0.264 4.462 4.740 -0.024 0.000 0.193 545 N C 0.782 176.301 175.510 0.015 0.000 1.030 545 N CA 2.385 55.459 53.050 0.039 0.000 0.856 545 N CB -0.127 38.377 38.487 0.029 0.000 1.023 545 N HN 0.651 nan 8.380 nan 0.000 0.424 546 D N -0.940 119.391 120.400 -0.115 0.000 2.158 546 D HA -0.149 4.477 4.640 -0.024 0.000 0.197 546 D C 1.585 177.793 176.300 -0.153 0.000 0.995 546 D CA 1.730 55.642 54.000 -0.145 0.000 0.846 546 D CB -0.476 40.175 40.800 -0.248 0.000 0.941 546 D HN 0.439 nan 8.370 nan 0.000 0.456 547 T N 1.285 115.681 114.554 -0.263 0.000 2.684 547 T HA -0.125 4.211 4.350 -0.024 0.000 0.267 547 T C 2.377 176.740 174.700 -0.561 0.000 1.036 547 T CA 0.872 62.777 62.100 -0.325 0.000 1.148 547 T CB -0.414 68.299 68.868 -0.259 0.000 0.863 547 T HN 0.006 nan 8.240 nan 0.000 0.436 548 V N -0.262 119.286 119.914 -0.611 0.000 2.261 548 V HA -0.174 3.931 4.120 -0.024 0.000 0.246 548 V C 2.176 177.944 176.094 -0.544 0.000 1.047 548 V CA 1.502 63.261 62.300 -0.903 0.000 1.015 548 V CB -0.860 30.643 31.823 -0.532 0.000 0.642 548 V HN 0.551 nan 8.190 nan 0.000 0.446 549 W N 0.526 121.624 121.300 -0.336 0.000 2.358 549 W HA -0.121 4.519 4.660 -0.033 0.000 0.303 549 W C 2.530 178.930 176.519 -0.198 0.000 1.208 549 W CA 1.517 58.736 57.345 -0.211 0.000 1.274 549 W CB -0.411 28.955 29.460 -0.158 0.000 1.138 549 W HN 0.249 nan 8.180 nan 0.000 0.515 550 E N -0.635 119.560 120.200 -0.008 0.000 2.418 550 E HA -0.097 4.239 4.350 -0.024 0.000 0.197 550 E C 0.909 177.458 176.600 -0.086 0.000 1.026 550 E CA 0.595 56.969 56.400 -0.044 0.000 0.862 550 E CB -0.218 29.445 29.700 -0.060 0.000 0.799 550 E HN 0.332 nan 8.360 nan 0.000 0.518 551 N N 0.621 119.227 118.700 -0.156 0.000 2.291 551 N HA 0.037 4.762 4.740 -0.024 0.000 0.244 551 N C -0.527 174.931 175.510 -0.087 0.000 1.216 551 N CA 0.241 53.220 53.050 -0.118 0.000 0.879 551 N CB 1.343 39.849 38.487 0.032 0.000 1.167 551 N HN 0.057 nan 8.380 nan 0.000 0.515 552 T N -2.739 111.747 114.554 -0.113 0.000 2.865 552 T HA 0.346 4.681 4.350 -0.024 0.000 0.294 552 T C 0.058 174.711 174.700 -0.078 0.000 1.119 552 T CA -0.556 61.498 62.100 -0.076 0.000 1.007 552 T CB 1.644 70.433 68.868 -0.132 0.000 1.225 552 T HN -0.056 nan 8.240 nan 0.000 0.515 553 N N 0.269 118.939 118.700 -0.051 0.000 2.716 553 N HA -0.134 4.591 4.740 -0.024 0.000 0.250 553 N C 1.073 176.562 175.510 -0.035 0.000 1.033 553 N CA 1.948 54.972 53.050 -0.043 0.000 0.727 553 N CB -1.513 36.938 38.487 -0.060 0.000 0.950 553 N HN 1.733 nan 8.380 nan 0.000 0.541 554 G N -1.385 107.389 108.800 -0.044 0.000 2.162 554 G HA2 -0.357 3.589 3.960 -0.024 0.000 0.260 554 G HA3 -0.357 3.589 3.960 -0.024 0.000 0.260 554 G C 0.729 175.601 174.900 -0.047 0.000 0.976 554 G CA 0.456 45.529 45.100 -0.044 0.000 0.655 554 G HN 0.455 nan 8.290 nan 0.000 0.533 555 E N 0.071 120.241 120.200 -0.050 0.000 2.347 555 E HA 0.018 4.354 4.350 -0.024 0.000 0.196 555 E C 2.288 178.852 176.600 -0.061 0.000 1.008 555 E CA 1.192 57.568 56.400 -0.042 0.000 0.852 555 E CB 0.159 29.844 29.700 -0.025 0.000 0.783 555 E HN 0.565 nan 8.360 nan 0.000 0.505 556 S N -0.655 114.985 115.700 -0.099 0.000 2.591 556 S HA -0.061 4.395 4.470 -0.024 0.000 0.235 556 S C 1.408 175.937 174.600 -0.118 0.000 1.074 556 S CA 1.883 60.007 58.200 -0.126 0.000 0.925 556 S CB 0.078 63.138 63.200 -0.233 0.000 0.818 556 S HN 0.310 nan 8.310 nan 0.000 0.535 557 T N -0.743 113.734 114.554 -0.128 0.000 9.266 557 T HA -0.231 4.105 4.350 -0.024 0.000 0.342 557 T C 0.365 174.994 174.700 -0.117 0.000 1.919 557 T CA 1.398 63.438 62.100 -0.099 0.000 2.973 557 T CB -2.731 66.104 68.868 -0.054 0.000 2.373 557 T HN 1.378 nan 8.240 nan 0.000 1.071 558 A N 2.353 125.065 122.820 -0.181 0.000 2.483 558 A HA 0.506 4.812 4.320 -0.024 0.000 0.238 558 A C 1.393 178.844 177.584 -0.223 0.000 1.070 558 A CA 0.646 52.575 52.037 -0.180 0.000 0.770 558 A CB -0.012 18.853 19.000 -0.226 0.000 1.008 558 A HN 0.800 nan 8.150 nan 0.000 0.497 559 D N 1.352 121.719 120.400 -0.054 0.000 2.157 559 D HA -0.296 4.330 4.640 -0.024 0.000 0.191 559 D C 1.543 177.870 176.300 0.045 0.000 1.004 559 D CA 2.170 56.182 54.000 0.021 0.000 0.854 559 D CB -0.494 40.368 40.800 0.102 0.000 0.936 559 D HN 0.853 nan 8.370 nan 0.000 0.446 560 W N 0.511 121.845 121.300 0.057 0.000 2.518 560 W HA 0.380 5.028 4.660 -0.019 0.000 0.273 560 W C 1.633 178.196 176.519 0.074 0.000 1.247 560 W CA 0.591 57.974 57.345 0.064 0.000 1.288 560 W CB -0.493 29.014 29.460 0.078 0.000 1.107 560 W HN 0.148 nan 8.180 nan 0.000 0.586 561 A N 1.186 123.493 122.820 -0.854 0.000 2.063 561 A HA 0.046 4.352 4.320 -0.024 0.000 0.211 561 A C 2.062 179.451 177.584 -0.326 0.000 1.177 561 A CA 0.420 51.979 52.037 -0.796 0.000 0.759 561 A CB -0.395 17.810 19.000 -1.325 0.000 0.857 561 A HN 0.121 nan 8.150 nan 0.000 0.468 562 K N -0.017 120.233 120.400 -0.249 0.000 2.090 562 K HA -0.256 4.050 4.320 -0.024 0.000 0.218 562 K C 1.061 177.618 176.600 -0.072 0.000 1.055 562 K CA 1.966 58.177 56.287 -0.127 0.000 0.941 562 K CB -0.156 32.299 32.500 -0.076 0.000 0.722 562 K HN 0.400 nan 8.250 nan 0.000 0.458 563 N N 0.192 118.868 118.700 -0.040 0.000 2.235 563 N HA 0.121 4.847 4.740 -0.024 0.000 0.209 563 N C -0.690 174.836 175.510 0.027 0.000 1.122 563 N CA -0.003 53.045 53.050 -0.004 0.000 0.845 563 N CB 0.330 38.822 38.487 0.008 0.000 1.004 563 N HN 0.027 nan 8.380 nan 0.000 0.499 564 L N 0.761 122.011 121.223 0.046 0.000 2.331 564 L HA 0.282 4.607 4.340 -0.024 0.000 0.278 564 L C 0.685 177.639 176.870 0.140 0.000 1.106 564 L CA -0.186 54.745 54.840 0.152 0.000 0.824 564 L CB 0.745 42.954 42.059 0.250 0.000 1.142 564 L HN -0.147 nan 8.230 nan 0.000 0.443 565 K N 3.259 123.766 120.400 0.178 0.000 2.244 565 K HA 0.289 4.595 4.320 -0.024 0.000 0.260 565 K C 0.682 177.405 176.600 0.204 0.000 0.951 565 K CA -0.525 55.828 56.287 0.110 0.000 0.826 565 K CB 1.787 34.312 32.500 0.042 0.000 1.108 565 K HN 0.505 nan 8.250 nan 0.000 0.433 566 R N 1.205 121.741 120.500 0.060 0.000 2.117 566 R HA -0.131 4.194 4.340 -0.024 0.000 0.243 566 R C 1.247 177.599 176.300 0.086 0.000 1.143 566 R CA 1.396 57.496 56.100 -0.000 0.000 0.968 566 R CB 0.218 30.327 30.300 -0.319 0.000 0.863 566 R HN 0.561 nan 8.270 nan 0.000 0.444 567 E N 0.389 120.607 120.200 0.029 0.000 2.409 567 E HA -0.132 4.203 4.350 -0.024 0.000 0.198 567 E C 0.533 177.134 176.600 0.002 0.000 1.024 567 E CA 0.802 57.210 56.400 0.013 0.000 0.861 567 E CB 0.046 29.740 29.700 -0.009 0.000 0.788 567 E HN 0.289 nan 8.360 nan 0.000 0.521 568 D N -0.810 119.583 120.400 -0.012 0.000 2.340 568 D HA 0.014 4.639 4.640 -0.024 0.000 0.220 568 D C -0.197 175.833 176.300 -0.450 0.000 1.039 568 D CA 0.292 54.154 54.000 -0.230 0.000 0.866 568 D CB 0.028 40.632 40.800 -0.327 0.000 0.913 568 D HN 0.052 nan 8.370 nan 0.000 0.523 569 F N 0.284 120.235 119.950 0.000 0.000 2.522 569 F HA 0.484 4.999 4.527 -0.021 0.000 0.324 569 F C 0.831 176.643 175.800 0.020 0.000 1.077 569 F CA -0.987 57.030 58.000 0.027 0.000 0.944 569 F CB 1.641 40.697 39.000 0.093 0.000 1.175 569 F HN -0.521 nan 8.300 nan 0.000 0.468 570 R N 1.796 122.422 120.500 0.211 0.000 2.795 570 R HA 0.632 4.958 4.340 -0.024 0.000 0.275 570 R C -1.343 175.050 176.300 0.154 0.000 0.981 570 R CA -1.013 55.172 56.100 0.140 0.000 0.917 570 R CB 2.276 32.626 30.300 0.084 0.000 1.202 570 R HN 0.632 nan 8.270 nan 0.000 0.469 571 L N 2.677 123.977 121.223 0.129 0.000 2.322 571 L HA 0.528 4.853 4.340 -0.024 0.000 0.279 571 L C 0.025 176.969 176.870 0.123 0.000 1.036 571 L CA -0.822 54.096 54.840 0.130 0.000 0.807 571 L CB 1.017 43.150 42.059 0.123 0.000 1.226 571 L HN 0.252 nan 8.230 nan 0.000 0.433 572 L N 2.446 123.760 121.223 0.152 0.000 2.260 572 L HA 0.360 4.686 4.340 -0.024 0.000 0.289 572 L C -0.423 176.529 176.870 0.137 0.000 1.057 572 L CA -0.476 54.478 54.840 0.190 0.000 0.811 572 L CB 1.083 43.327 42.059 0.310 0.000 1.184 572 L HN 0.677 nan 8.230 nan 0.000 0.429 573 c N 3.141 121.787 118.600 0.077 0.000 2.398 573 c HA 0.247 4.803 4.570 -0.024 0.000 0.364 573 c C 2.048 176.076 174.090 -0.103 0.000 1.219 573 c CA -0.784 55.524 56.329 -0.035 0.000 2.312 573 c CB 1.073 43.559 42.510 -0.039 0.000 2.428 573 c HN 0.828 nan 8.230 nan 0.000 0.564 574 L N 1.551 122.604 121.223 -0.283 0.000 2.191 574 L HA -0.130 4.195 4.340 -0.024 0.000 0.212 574 L C 2.046 178.802 176.870 -0.190 0.000 1.103 574 L CA 1.504 56.070 54.840 -0.456 0.000 0.769 574 L CB -0.434 41.338 42.059 -0.478 0.000 0.908 574 L HN 0.829 nan 8.230 nan 0.000 0.438 575 D N -0.520 119.825 120.400 -0.091 0.000 2.352 575 D HA -0.005 4.621 4.640 -0.024 0.000 0.232 575 D C 1.422 177.750 176.300 0.047 0.000 1.055 575 D CA 0.794 54.784 54.000 -0.017 0.000 0.891 575 D CB 0.038 40.822 40.800 -0.026 0.000 0.897 575 D HN 0.262 nan 8.370 nan 0.000 0.529 576 G N -0.918 107.940 108.800 0.096 0.000 2.176 576 G HA2 -0.249 3.696 3.960 -0.024 0.000 0.253 576 G HA3 -0.249 3.696 3.960 -0.024 0.000 0.253 576 G C 0.392 175.357 174.900 0.109 0.000 0.979 576 G CA 0.345 45.536 45.100 0.150 0.000 0.641 576 G HN 0.490 nan 8.290 nan 0.000 0.530 577 T N 0.560 115.158 114.554 0.074 0.000 2.899 577 T HA 0.641 4.977 4.350 -0.024 0.000 0.284 577 T C 0.519 175.261 174.700 0.070 0.000 1.004 577 T CA -0.184 61.950 62.100 0.057 0.000 1.043 577 T CB 1.017 69.903 68.868 0.031 0.000 1.013 577 T HN 0.384 nan 8.240 nan 0.000 0.518 578 R N 1.447 121.984 120.500 0.061 0.000 2.445 578 R HA 0.561 4.887 4.340 -0.024 0.000 0.308 578 R C -0.434 175.899 176.300 0.055 0.000 0.961 578 R CA -0.718 55.422 56.100 0.066 0.000 0.862 578 R CB 1.546 31.882 30.300 0.061 0.000 1.144 578 R HN 0.446 nan 8.270 nan 0.000 0.447 579 K N 2.694 123.132 120.400 0.063 0.000 2.385 579 K HA 0.458 4.764 4.320 -0.024 0.000 0.248 579 K C -2.622 174.023 176.600 0.074 0.000 0.955 579 K CA -2.253 54.070 56.287 0.060 0.000 0.816 579 K CB 2.231 34.764 32.500 0.055 0.000 1.250 579 K HN 0.239 nan 8.250 nan 0.000 0.434 580 P HA -0.091 nan 4.420 nan 0.000 0.269 580 P C 0.754 178.115 177.300 0.103 0.000 1.217 580 P CA -0.305 62.840 63.100 0.075 0.000 0.783 580 P CB 0.439 32.176 31.700 0.063 0.000 0.898 581 V N -1.195 118.774 119.914 0.091 0.000 3.510 581 V HA -0.105 4.001 4.120 -0.024 0.000 0.270 581 V C 1.507 177.797 176.094 0.327 0.000 1.201 581 V CA 1.893 64.273 62.300 0.133 0.000 1.166 581 V CB -2.012 29.800 31.823 -0.018 0.000 0.825 581 V HN 0.641 nan 8.190 nan 0.000 0.484 582 T N -1.941 112.793 114.554 0.300 0.000 2.985 582 T HA 0.027 4.363 4.350 -0.024 0.000 0.266 582 T C 0.986 175.819 174.700 0.223 0.000 1.076 582 T CA 0.923 63.265 62.100 0.402 0.000 1.135 582 T CB -0.327 68.717 68.868 0.293 0.000 0.890 582 T HN 0.470 nan 8.240 nan 0.000 0.480 583 E N 1.080 121.377 120.200 0.161 0.000 2.341 583 E HA 0.624 4.959 4.350 -0.024 0.000 0.279 583 E C 1.123 177.793 176.600 0.116 0.000 1.395 583 E CA -0.129 56.336 56.400 0.108 0.000 1.648 583 E CB -0.044 29.701 29.700 0.076 0.000 1.524 583 E HN 0.552 nan 8.360 nan 0.000 0.462 584 A N 0.634 123.537 122.820 0.138 0.000 2.072 584 A HA -0.124 4.181 4.320 -0.024 0.000 0.216 584 A C 1.939 179.648 177.584 0.208 0.000 1.156 584 A CA 0.636 52.766 52.037 0.155 0.000 0.701 584 A CB 0.079 19.161 19.000 0.137 0.000 0.816 584 A HN 0.276 nan 8.150 nan 0.000 0.458 585 Q N 0.491 120.379 119.800 0.145 0.000 2.378 585 Q HA -0.036 4.290 4.340 -0.024 0.000 0.205 585 Q C 1.724 177.837 176.000 0.189 0.000 0.954 585 Q CA 1.623 57.529 55.803 0.172 0.000 0.901 585 Q CB -0.193 28.579 28.738 0.058 0.000 0.981 585 Q HN 0.673 nan 8.270 nan 0.000 0.483 586 S N -2.978 112.769 115.700 0.078 0.000 2.559 586 S HA 0.190 4.645 4.470 -0.024 0.000 0.226 586 S C 0.433 174.954 174.600 -0.131 0.000 1.000 586 S CA -0.164 58.015 58.200 -0.034 0.000 0.948 586 S CB 0.232 63.426 63.200 -0.010 0.000 0.870 586 S HN 0.269 nan 8.310 nan 0.000 0.497 587 c N 4.282 122.818 118.600 -0.106 0.000 3.421 587 c HA 0.503 5.058 4.570 -0.024 0.000 0.194 587 c C -0.450 173.607 174.090 -0.054 0.000 1.418 587 c CA -0.511 55.754 56.329 -0.107 0.000 1.226 587 c CB -1.157 41.350 42.510 -0.004 0.000 1.875 587 c HN 0.737 nan 8.230 nan 0.000 0.561 588 H N 0.347 119.404 119.070 -0.022 0.000 2.834 588 H HA 0.479 5.021 4.556 -0.023 0.000 0.369 588 H C 0.103 175.389 175.328 -0.070 0.000 1.174 588 H CA -0.884 55.152 56.048 -0.020 0.000 1.165 588 H CB 0.974 30.726 29.762 -0.016 0.000 1.820 588 H HN 0.268 nan 8.280 nan 0.000 0.558 589 L N -0.070 121.219 121.223 0.111 0.000 2.307 589 L HA 0.351 4.677 4.340 -0.024 0.000 0.211 589 L C 0.862 177.759 176.870 0.044 0.000 1.099 589 L CA 0.959 55.788 54.840 -0.018 0.000 0.816 589 L CB 0.053 42.114 42.059 0.004 0.000 0.952 589 L HN 0.794 nan 8.230 nan 0.000 0.455 590 A N -0.887 122.013 122.820 0.133 0.000 2.544 590 A HA 0.474 4.779 4.320 -0.024 0.000 0.291 590 A C -1.665 175.843 177.584 -0.126 0.000 1.055 590 A CA -0.410 51.651 52.037 0.040 0.000 0.651 590 A CB 1.199 20.172 19.000 -0.046 0.000 1.296 590 A HN -0.252 nan 8.150 nan 0.000 0.431 591 V N 0.884 120.665 119.914 -0.221 0.000 2.394 591 V HA 0.740 4.846 4.120 -0.024 0.000 0.282 591 V C 0.401 176.252 176.094 -0.405 0.000 1.031 591 V CA 0.318 62.414 62.300 -0.340 0.000 0.881 591 V CB 0.890 32.524 31.823 -0.314 0.000 0.982 591 V HN 2.052 nan 8.190 nan 0.000 0.451 592 A N 8.980 131.430 122.820 -0.616 0.000 2.312 592 A HA 0.921 5.226 4.320 -0.024 0.000 0.328 592 A C -2.666 174.503 177.584 -0.691 0.000 1.158 592 A CA -1.883 49.656 52.037 -0.830 0.000 0.821 592 A CB 1.109 19.315 19.000 -1.323 0.000 1.170 592 A HN 0.738 nan 8.150 nan 0.000 0.490 593 P HA 0.100 nan 4.420 nan 0.000 0.275 593 P C -0.621 176.707 177.300 0.046 0.000 1.227 593 P CA -0.437 62.499 63.100 -0.274 0.000 0.781 593 P CB 0.466 31.972 31.700 -0.323 0.000 0.906 594 N N 1.405 120.238 118.700 0.221 0.000 2.395 594 N HA -0.019 4.706 4.740 -0.024 0.000 0.246 594 N C 0.474 176.380 175.510 0.660 0.000 1.246 594 N CA 0.272 53.622 53.050 0.499 0.000 0.879 594 N CB -0.305 38.393 38.487 0.352 0.000 1.098 594 N HN 0.460 nan 8.380 nan 0.000 0.444 595 H N -0.006 119.341 119.070 0.462 0.000 3.038 595 H HA 0.231 4.774 4.556 -0.022 0.000 0.338 595 H C -0.080 175.454 175.328 0.343 0.000 1.041 595 H CA -0.098 56.182 56.048 0.387 0.000 1.394 595 H CB 0.523 30.484 29.762 0.331 0.000 1.357 595 H HN 0.524 nan 8.280 nan 0.000 0.600 596 A N 2.951 125.987 122.820 0.361 0.000 2.539 596 A HA 0.404 4.710 4.320 -0.024 0.000 0.296 596 A C -0.705 176.984 177.584 0.176 0.000 1.073 596 A CA -0.755 51.403 52.037 0.200 0.000 0.700 596 A CB 1.236 20.152 19.000 -0.140 0.000 1.296 596 A HN 0.451 nan 8.150 nan 0.000 0.405 597 V N 1.665 121.704 119.914 0.209 0.000 2.572 597 V HA 0.400 4.505 4.120 -0.024 0.000 0.291 597 V C 0.547 176.674 176.094 0.055 0.000 1.039 597 V CA 0.191 62.607 62.300 0.193 0.000 1.055 597 V CB 0.707 32.739 31.823 0.348 0.000 0.969 597 V HN 1.164 nan 8.190 nan 0.000 0.482 598 V N 2.524 122.433 119.914 -0.008 0.000 2.864 598 V HA 1.068 5.174 4.120 -0.024 0.000 0.314 598 V C -0.248 175.810 176.094 -0.060 0.000 1.073 598 V CA -0.112 62.171 62.300 -0.029 0.000 0.956 598 V CB 2.054 33.859 31.823 -0.031 0.000 1.023 598 V HN 1.062 nan 8.190 nan 0.000 0.435 599 S N 2.592 118.272 115.700 -0.032 0.000 2.656 599 S HA 0.661 5.116 4.470 -0.024 0.000 0.273 599 S C -0.640 173.950 174.600 -0.018 0.000 1.168 599 S CA -1.222 56.957 58.200 -0.034 0.000 0.817 599 S CB 1.553 64.754 63.200 0.003 0.000 1.146 599 S HN 0.980 nan 8.310 nan 0.000 0.475 600 R N 0.995 121.487 120.500 -0.013 0.000 2.590 600 R HA 0.290 4.615 4.340 -0.024 0.000 0.274 600 R C 1.632 177.940 176.300 0.014 0.000 1.061 600 R CA 0.532 56.631 56.100 -0.002 0.000 1.081 600 R CB 0.501 30.800 30.300 -0.002 0.000 0.984 600 R HN 0.878 nan 8.270 nan 0.000 0.448 601 S N 1.160 116.870 115.700 0.016 0.000 2.442 601 S HA -0.164 4.292 4.470 -0.024 0.000 0.236 601 S C 1.036 175.647 174.600 0.019 0.000 1.007 601 S CA 1.371 59.584 58.200 0.022 0.000 0.965 601 S CB -0.166 63.048 63.200 0.024 0.000 0.773 601 S HN 0.795 nan 8.310 nan 0.000 0.504 602 D N 0.493 120.903 120.400 0.017 0.000 2.363 602 D HA -0.031 4.595 4.640 -0.024 0.000 0.220 602 D C 1.456 177.766 176.300 0.016 0.000 0.994 602 D CA 0.242 54.250 54.000 0.012 0.000 0.890 602 D CB -0.043 40.767 40.800 0.018 0.000 0.906 602 D HN 0.301 nan 8.370 nan 0.000 0.530 603 R N -0.284 120.239 120.500 0.038 0.000 2.517 603 R HA 0.324 4.650 4.340 -0.024 0.000 0.265 603 R C 1.909 178.265 176.300 0.093 0.000 0.921 603 R CA 0.539 56.685 56.100 0.078 0.000 1.054 603 R CB 0.011 30.363 30.300 0.086 0.000 1.340 603 R HN 0.142 nan 8.270 nan 0.000 0.551 604 A N 1.531 124.387 122.820 0.060 0.000 1.892 604 A HA -0.135 4.170 4.320 -0.024 0.000 0.218 604 A C 2.248 179.873 177.584 0.069 0.000 1.188 604 A CA 2.156 54.230 52.037 0.061 0.000 0.631 604 A CB -0.459 18.568 19.000 0.045 0.000 0.822 604 A HN 0.266 nan 8.150 nan 0.000 0.447 605 A N -1.618 121.237 122.820 0.058 0.000 1.930 605 A HA -0.194 4.112 4.320 -0.024 0.000 0.217 605 A C 2.156 179.791 177.584 0.085 0.000 1.175 605 A CA 1.712 53.781 52.037 0.054 0.000 0.627 605 A CB -0.873 18.141 19.000 0.023 0.000 0.815 605 A HN 0.797 nan 8.150 nan 0.000 0.443 606 H N -0.444 118.629 119.070 0.005 0.000 2.372 606 H HA -0.040 4.503 4.556 -0.023 0.000 0.301 606 H C 1.990 177.367 175.328 0.081 0.000 1.065 606 H CA 1.672 57.736 56.048 0.026 0.000 1.364 606 H CB 0.118 29.884 29.762 0.008 0.000 1.406 606 H HN 0.214 nan 8.280 nan 0.000 0.521 607 V N 1.539 121.452 119.914 -0.002 0.000 2.332 607 V HA -0.261 3.845 4.120 -0.024 0.000 0.248 607 V C 2.539 178.673 176.094 0.066 0.000 1.055 607 V CA 2.305 64.624 62.300 0.031 0.000 1.038 607 V CB -0.625 31.277 31.823 0.133 0.000 0.651 607 V HN 0.495 nan 8.190 nan 0.000 0.450 608 E N -0.141 120.102 120.200 0.072 0.000 2.051 608 E HA -0.313 4.022 4.350 -0.024 0.000 0.192 608 E C 2.328 178.967 176.600 0.064 0.000 0.991 608 E CA 1.745 58.197 56.400 0.087 0.000 0.799 608 E CB -0.195 29.551 29.700 0.076 0.000 0.748 608 E HN 0.698 nan 8.360 nan 0.000 0.449 609 Q N 0.301 120.116 119.800 0.025 0.000 2.045 609 Q HA -0.191 4.135 4.340 -0.024 0.000 0.206 609 Q C 2.257 178.276 176.000 0.032 0.000 0.991 609 Q CA 2.304 58.121 55.803 0.023 0.000 0.851 609 Q CB -0.061 28.687 28.738 0.016 0.000 0.911 609 Q HN 0.275 nan 8.270 nan 0.000 0.418 610 V N 0.804 120.692 119.914 -0.042 0.000 2.343 610 V HA -0.266 3.839 4.120 -0.024 0.000 0.247 610 V C 2.333 178.513 176.094 0.145 0.000 1.051 610 V CA 1.334 63.643 62.300 0.015 0.000 1.036 610 V CB -0.510 31.242 31.823 -0.119 0.000 0.654 610 V HN 0.326 nan 8.190 nan 0.000 0.451 611 L N -0.843 120.472 121.223 0.153 0.000 2.056 611 L HA -0.090 4.235 4.340 -0.024 0.000 0.207 611 L C 2.232 179.189 176.870 0.145 0.000 1.078 611 L CA 1.660 56.622 54.840 0.202 0.000 0.749 611 L CB -0.907 41.301 42.059 0.249 0.000 0.901 611 L HN 0.225 nan 8.230 nan 0.000 0.433 612 L N -1.492 119.805 121.223 0.123 0.000 2.042 612 L HA -0.280 4.045 4.340 -0.024 0.000 0.210 612 L C 2.639 179.563 176.870 0.089 0.000 1.076 612 L CA 1.465 56.360 54.840 0.092 0.000 0.749 612 L CB -0.693 41.415 42.059 0.081 0.000 0.893 612 L HN 0.371 nan 8.230 nan 0.000 0.432 613 H N -0.493 118.596 119.070 0.031 0.000 2.357 613 H HA -0.138 4.406 4.556 -0.020 0.000 0.301 613 H C 2.368 177.698 175.328 0.004 0.000 1.082 613 H CA 1.408 57.462 56.048 0.010 0.000 1.342 613 H CB 0.187 29.957 29.762 0.014 0.000 1.389 613 H HN 0.159 nan 8.280 nan 0.000 0.511 614 Q N 0.336 120.163 119.800 0.045 0.000 2.124 614 Q HA -0.190 4.135 4.340 -0.024 0.000 0.202 614 Q C 2.369 178.342 176.000 -0.045 0.000 0.977 614 Q CA 1.924 57.786 55.803 0.097 0.000 0.850 614 Q CB -0.315 28.696 28.738 0.455 0.000 0.901 614 Q HN 0.867 nan 8.270 nan 0.000 0.429 615 Q N -0.699 119.073 119.800 -0.047 0.000 2.172 615 Q HA 0.046 4.372 4.340 -0.024 0.000 0.200 615 Q C 1.932 177.871 176.000 -0.103 0.000 0.964 615 Q CA 1.210 56.980 55.803 -0.054 0.000 0.855 615 Q CB -0.342 28.436 28.738 0.067 0.000 0.918 615 Q HN 0.200 nan 8.270 nan 0.000 0.444 616 A N 1.591 124.319 122.820 -0.152 0.000 1.978 616 A HA -0.115 4.191 4.320 -0.024 0.000 0.220 616 A C 2.105 179.513 177.584 -0.292 0.000 1.170 616 A CA 1.356 53.283 52.037 -0.184 0.000 0.636 616 A CB -0.543 18.357 19.000 -0.167 0.000 0.810 616 A HN 0.415 nan 8.150 nan 0.000 0.448 617 L N -3.099 117.823 121.223 -0.501 0.000 2.145 617 L HA 0.076 4.402 4.340 -0.024 0.000 0.201 617 L C 1.478 177.925 176.870 -0.705 0.000 1.075 617 L CA 0.886 55.258 54.840 -0.780 0.000 0.773 617 L CB -0.224 41.022 42.059 -1.356 0.000 0.936 617 L HN 0.401 nan 8.230 nan 0.000 0.451 618 F N -0.543 119.355 119.950 -0.086 0.000 2.746 618 F HA 0.374 4.881 4.527 -0.033 0.000 0.320 618 F C 1.412 177.083 175.800 -0.215 0.000 1.097 618 F CA -0.745 57.181 58.000 -0.123 0.000 1.195 618 F CB -0.685 38.282 39.000 -0.055 0.000 1.056 618 F HN -0.138 nan 8.300 nan 0.000 0.562 619 G N 0.371 109.165 108.800 -0.010 0.000 2.516 619 G HA2 0.093 4.038 3.960 -0.024 0.000 0.276 619 G HA3 0.093 4.038 3.960 -0.024 0.000 0.276 619 G C 1.119 176.092 174.900 0.121 0.000 1.390 619 G CA -0.225 44.978 45.100 0.171 0.000 1.050 619 G HN 0.155 nan 8.290 nan 0.000 0.519 620 K N -0.622 119.850 120.400 0.120 0.000 2.000 620 K HA -0.161 4.144 4.320 -0.024 0.000 0.218 620 K C 1.264 177.856 176.600 -0.014 0.000 1.053 620 K CA 1.964 58.257 56.287 0.011 0.000 0.946 620 K CB -0.117 32.339 32.500 -0.074 0.000 0.723 620 K HN 0.345 nan 8.250 nan 0.000 0.446 621 N N 0.542 119.226 118.700 -0.026 0.000 2.327 621 N HA 0.115 4.840 4.740 -0.024 0.000 0.231 621 N C -0.607 174.881 175.510 -0.037 0.000 1.130 621 N CA 0.349 53.381 53.050 -0.031 0.000 0.845 621 N CB 0.628 39.093 38.487 -0.036 0.000 1.073 621 N HN 0.309 nan 8.380 nan 0.000 0.496 622 G N 0.443 109.223 108.800 -0.035 0.000 2.414 622 G HA2 -0.069 3.877 3.960 -0.024 0.000 0.236 622 G HA3 -0.069 3.877 3.960 -0.024 0.000 0.236 622 G C 1.035 175.892 174.900 -0.072 0.000 1.293 622 G CA -0.201 44.857 45.100 -0.070 0.000 0.869 622 G HN 0.104 nan 8.290 nan 0.000 0.556 623 K N 0.945 121.274 120.400 -0.118 0.000 2.160 623 K HA -0.096 4.210 4.320 -0.024 0.000 0.206 623 K C 1.275 177.844 176.600 -0.051 0.000 1.047 623 K CA 1.626 57.858 56.287 -0.091 0.000 0.930 623 K CB 0.145 32.571 32.500 -0.123 0.000 0.720 623 K HN 0.443 nan 8.250 nan 0.000 0.450 624 N N -1.217 117.462 118.700 -0.035 0.000 2.299 624 N HA 0.030 4.755 4.740 -0.024 0.000 0.246 624 N C 0.389 176.027 175.510 0.215 0.000 1.254 624 N CA -0.026 53.088 53.050 0.107 0.000 0.879 624 N CB 0.238 38.840 38.487 0.191 0.000 1.214 624 N HN 0.147 nan 8.380 nan 0.000 0.510 625 c N 1.703 120.371 118.600 0.114 0.000 2.610 625 c HA 0.129 4.685 4.570 -0.024 0.000 0.285 625 c C -0.667 173.442 174.090 0.031 0.000 1.267 625 c CA 0.886 57.259 56.329 0.073 0.000 1.716 625 c CB -0.933 41.583 42.510 0.010 0.000 2.117 625 c HN 0.172 nan 8.230 nan 0.000 0.481 626 P HA 0.054 nan 4.420 nan 0.000 0.234 626 P C 0.038 177.351 177.300 0.022 0.000 1.167 626 P CA 1.504 64.607 63.100 0.006 0.000 0.763 626 P CB -0.190 31.510 31.700 0.000 0.000 0.835 627 D N -1.456 118.971 120.400 0.046 0.000 2.490 627 D HA 0.050 4.675 4.640 -0.024 0.000 0.244 627 D C 1.687 178.033 176.300 0.077 0.000 0.979 627 D CA 0.886 54.919 54.000 0.054 0.000 0.924 627 D CB 0.143 40.977 40.800 0.055 0.000 1.075 627 D HN 0.080 nan 8.370 nan 0.000 0.488 628 K N -1.210 119.263 120.400 0.122 0.000 2.378 628 K HA 0.284 4.589 4.320 -0.024 0.000 0.222 628 K C -0.427 176.290 176.600 0.195 0.000 1.178 628 K CA -0.073 56.307 56.287 0.155 0.000 0.827 628 K CB 1.195 33.819 32.500 0.207 0.000 1.412 628 K HN 0.010 nan 8.250 nan 0.000 0.443 629 F N 1.011 120.973 119.950 0.022 0.000 2.604 629 F HA 0.343 4.872 4.527 0.003 0.000 0.316 629 F C -1.754 174.021 175.800 -0.041 0.000 1.136 629 F CA -1.150 56.786 58.000 -0.107 0.000 0.989 629 F CB 1.366 40.149 39.000 -0.362 0.000 1.258 629 F HN 0.052 nan 8.300 nan 0.000 0.451 630 c N 6.699 124.750 118.600 -0.915 0.000 2.351 630 c HA 0.416 4.971 4.570 -0.024 0.000 0.326 630 c C 1.486 174.828 174.090 -1.247 0.000 1.272 630 c CA -0.653 55.239 56.329 -0.729 0.000 1.650 630 c CB 0.918 43.206 42.510 -0.370 0.000 2.257 630 c HN 1.051 nan 8.230 nan 0.000 0.505 631 L N 1.031 121.717 121.223 -0.894 0.000 2.240 631 L HA 0.091 4.417 4.340 -0.024 0.000 0.211 631 L C 0.880 177.215 176.870 -0.892 0.000 1.106 631 L CA 1.482 55.699 54.840 -1.037 0.000 0.793 631 L CB -0.034 41.239 42.059 -1.311 0.000 0.927 631 L HN 0.719 nan 8.230 nan 0.000 0.446 632 F N -0.501 119.254 119.950 -0.326 0.000 2.750 632 F HA 0.264 4.766 4.527 -0.042 0.000 0.297 632 F C 0.121 175.839 175.800 -0.136 0.000 1.138 632 F CA -0.330 57.561 58.000 -0.182 0.000 1.346 632 F CB 0.073 38.955 39.000 -0.197 0.000 0.965 632 F HN -0.237 nan 8.300 nan 0.000 0.514 633 K N 0.126 120.467 120.400 -0.100 0.000 2.471 633 K HA 0.517 4.823 4.320 -0.024 0.000 0.252 633 K C 0.226 176.776 176.600 -0.083 0.000 0.938 633 K CA -0.298 55.942 56.287 -0.079 0.000 0.796 633 K CB 1.685 34.114 32.500 -0.119 0.000 1.161 633 K HN -0.047 nan 8.250 nan 0.000 0.425 634 S N 1.411 117.109 115.700 -0.003 0.000 3.022 634 S HA 0.154 4.610 4.470 -0.024 0.000 0.247 634 S C -0.885 173.746 174.600 0.052 0.000 0.845 634 S CA -0.739 57.479 58.200 0.029 0.000 1.104 634 S CB -0.484 62.755 63.200 0.067 0.000 1.228 634 S HN 0.690 nan 8.310 nan 0.000 0.532 635 E N 1.245 121.467 120.200 0.036 0.000 2.302 635 E HA -0.174 4.162 4.350 -0.024 0.000 0.186 635 E C 0.043 176.688 176.600 0.074 0.000 1.444 635 E CA 0.587 57.014 56.400 0.046 0.000 0.671 635 E CB -2.329 27.399 29.700 0.048 0.000 1.122 635 E HN 0.704 nan 8.360 nan 0.000 0.366 636 T N -0.907 113.689 114.554 0.071 0.000 3.703 636 T HA -0.326 4.010 4.350 -0.024 0.000 0.363 636 T C 0.728 175.521 174.700 0.154 0.000 0.761 636 T CA 2.194 64.353 62.100 0.099 0.000 1.855 636 T CB -0.520 68.396 68.868 0.081 0.000 1.827 636 T HN 0.497 nan 8.240 nan 0.000 0.732 637 K N 0.022 120.510 120.400 0.147 0.000 2.367 637 K HA 0.216 4.522 4.320 -0.024 0.000 0.195 637 K C 0.938 177.650 176.600 0.187 0.000 1.060 637 K CA 0.441 56.832 56.287 0.173 0.000 1.022 637 K CB 0.254 32.843 32.500 0.149 0.000 0.894 637 K HN 0.674 nan 8.250 nan 0.000 0.540 638 N N 1.442 120.247 118.700 0.174 0.000 2.740 638 N HA -0.171 4.555 4.740 -0.024 0.000 0.248 638 N C -1.164 174.469 175.510 0.205 0.000 1.062 638 N CA -0.021 53.149 53.050 0.200 0.000 0.704 638 N CB -1.454 37.176 38.487 0.238 0.000 0.968 638 N HN 0.116 nan 8.380 nan 0.000 0.547 639 L N 0.705 122.030 121.223 0.170 0.000 2.331 639 L HA 0.285 4.611 4.340 -0.024 0.000 0.278 639 L C 1.719 178.664 176.870 0.126 0.000 1.106 639 L CA -0.411 54.518 54.840 0.148 0.000 0.824 639 L CB 0.576 42.710 42.059 0.125 0.000 1.142 639 L HN 0.281 nan 8.230 nan 0.000 0.443 640 L N 1.011 122.286 121.223 0.086 0.000 3.419 640 L HA -0.361 3.965 4.340 -0.024 0.000 0.211 640 L C -0.157 176.522 176.870 -0.317 0.000 4.425 640 L CA 1.605 56.404 54.840 -0.070 0.000 0.584 640 L CB -1.128 40.874 42.059 -0.095 0.000 3.534 640 L HN 0.408 nan 8.230 nan 0.000 0.751 641 F N -0.418 119.661 119.950 0.216 0.000 2.579 641 F HA 0.461 4.973 4.527 -0.025 0.000 0.324 641 F C 0.653 176.592 175.800 0.232 0.000 1.058 641 F CA -1.017 57.147 58.000 0.273 0.000 0.944 641 F CB 0.627 39.835 39.000 0.345 0.000 1.245 641 F HN -0.100 nan 8.300 nan 0.000 0.477 642 N N 1.399 120.340 118.700 0.402 0.000 2.492 642 N HA -0.007 4.719 4.740 -0.024 0.000 0.262 642 N C 0.372 175.996 175.510 0.189 0.000 1.202 642 N CA 0.211 53.390 53.050 0.215 0.000 0.926 642 N CB 0.745 39.261 38.487 0.049 0.000 1.078 642 N HN 0.579 nan 8.380 nan 0.000 0.454 643 D N 0.505 120.981 120.400 0.127 0.000 2.310 643 D HA -0.130 4.496 4.640 -0.024 0.000 0.212 643 D C 1.174 177.486 176.300 0.020 0.000 0.965 643 D CA 0.906 54.961 54.000 0.091 0.000 0.879 643 D CB -0.002 40.838 40.800 0.066 0.000 0.921 643 D HN 0.600 nan 8.370 nan 0.000 0.510 644 N N 0.109 118.790 118.700 -0.031 0.000 2.336 644 N HA -0.072 4.654 4.740 -0.024 0.000 0.189 644 N C -0.247 175.172 175.510 -0.152 0.000 1.113 644 N CA 0.066 53.059 53.050 -0.094 0.000 0.858 644 N CB -0.510 37.904 38.487 -0.122 0.000 0.970 644 N HN -0.238 nan 8.380 nan 0.000 0.471 645 T N 1.066 115.515 114.554 -0.176 0.000 2.817 645 T HA -0.019 4.317 4.350 -0.024 0.000 0.295 645 T C 0.982 175.314 174.700 -0.614 0.000 0.958 645 T CA -0.125 61.740 62.100 -0.392 0.000 1.157 645 T CB 1.534 70.110 68.868 -0.486 0.000 0.898 645 T HN 0.313 nan 8.240 nan 0.000 0.536 646 E N 1.330 121.247 120.200 -0.471 0.000 2.122 646 E HA -0.001 4.335 4.350 -0.024 0.000 0.190 646 E C 0.756 177.033 176.600 -0.538 0.000 0.977 646 E CA 0.544 56.702 56.400 -0.404 0.000 0.820 646 E CB 0.298 29.858 29.700 -0.233 0.000 0.770 646 E HN 0.874 nan 8.360 nan 0.000 0.462 647 c N -1.966 116.291 118.600 -0.571 0.000 3.275 647 c HA 0.538 5.093 4.570 -0.024 0.000 0.340 647 c C -1.127 172.767 174.090 -0.326 0.000 1.366 647 c CA -1.408 54.642 56.329 -0.466 0.000 1.227 647 c CB 0.158 42.551 42.510 -0.196 0.000 1.512 647 c HN 0.115 nan 8.230 nan 0.000 0.461 648 L N 2.423 123.573 121.223 -0.122 0.000 2.265 648 L HA 0.655 4.981 4.340 -0.024 0.000 0.288 648 L C 0.749 177.634 176.870 0.025 0.000 1.058 648 L CA 0.012 54.859 54.840 0.013 0.000 0.809 648 L CB 1.102 43.229 42.059 0.113 0.000 1.179 648 L HN 1.011 nan 8.230 nan 0.000 0.429 649 A N 4.236 127.080 122.820 0.040 0.000 2.312 649 A HA 0.541 4.847 4.320 -0.024 0.000 0.328 649 A C -0.281 177.340 177.584 0.061 0.000 1.158 649 A CA -0.764 51.294 52.037 0.036 0.000 0.821 649 A CB 0.755 19.769 19.000 0.024 0.000 1.170 649 A HN 0.684 nan 8.150 nan 0.000 0.490 650 K N 1.094 121.521 120.400 0.046 0.000 2.414 650 K HA 0.190 4.495 4.320 -0.024 0.000 0.272 650 K C 0.454 177.094 176.600 0.065 0.000 0.993 650 K CA -0.075 56.243 56.287 0.053 0.000 0.964 650 K CB 0.525 33.046 32.500 0.036 0.000 0.925 650 K HN 0.627 nan 8.250 nan 0.000 0.487 651 L N 1.400 122.670 121.223 0.078 0.000 2.071 651 L HA 0.082 4.407 4.340 -0.024 0.000 0.201 651 L C 0.915 177.834 176.870 0.082 0.000 1.076 651 L CA 0.730 55.635 54.840 0.107 0.000 0.755 651 L CB -0.511 41.620 42.059 0.121 0.000 0.915 651 L HN 0.998 nan 8.230 nan 0.000 0.445 652 G N -0.819 108.019 108.800 0.062 0.000 2.981 652 G HA2 0.130 4.076 3.960 -0.024 0.000 0.686 652 G HA3 0.130 4.076 3.960 -0.024 0.000 0.686 652 G C 0.611 175.543 174.900 0.053 0.000 1.068 652 G CA -0.181 44.946 45.100 0.045 0.000 0.806 652 G HN 0.900 nan 8.290 nan 0.000 0.568 653 G N 1.602 110.428 108.800 0.043 0.000 2.157 653 G HA2 -0.128 3.818 3.960 -0.024 0.000 0.248 653 G HA3 -0.128 3.818 3.960 -0.024 0.000 0.248 653 G C 0.673 175.603 174.900 0.051 0.000 0.979 653 G CA 0.693 45.819 45.100 0.043 0.000 0.650 653 G HN 2.068 nan 8.290 nan 0.000 0.529 654 R N -0.555 119.977 120.500 0.054 0.000 2.747 654 R HA -0.167 4.159 4.340 -0.024 0.000 0.236 654 R C -1.927 174.414 176.300 0.068 0.000 0.819 654 R CA 0.895 57.029 56.100 0.057 0.000 0.575 654 R CB -1.209 29.118 30.300 0.044 0.000 1.219 654 R HN 0.538 nan 8.270 nan 0.000 0.518 655 P HA 0.027 nan 4.420 nan 0.000 0.275 655 P C 0.343 177.710 177.300 0.112 0.000 1.227 655 P CA -0.216 62.949 63.100 0.109 0.000 0.781 655 P CB 0.863 32.665 31.700 0.170 0.000 0.906 656 T N -0.065 114.542 114.554 0.088 0.000 2.748 656 T HA 0.001 4.337 4.350 -0.024 0.000 0.304 656 T C 1.329 176.111 174.700 0.136 0.000 1.041 656 T CA -0.073 62.083 62.100 0.094 0.000 1.033 656 T CB -0.067 68.812 68.868 0.019 0.000 0.995 656 T HN 0.536 nan 8.240 nan 0.000 0.536 657 Y N 0.048 120.408 120.300 0.100 0.000 2.224 657 Y HA 0.005 4.540 4.550 -0.025 0.000 0.289 657 Y C 2.208 178.221 175.900 0.189 0.000 1.146 657 Y CA 1.409 59.597 58.100 0.147 0.000 1.182 657 Y CB -0.733 37.781 38.460 0.090 0.000 0.983 657 Y HN 0.757 nan 8.280 nan 0.000 0.524 658 E N 0.699 120.478 120.200 -0.702 0.000 2.072 658 E HA -0.178 4.157 4.350 -0.024 0.000 0.191 658 E C 2.049 178.580 176.600 -0.116 0.000 0.985 658 E CA 1.406 57.519 56.400 -0.479 0.000 0.801 658 E CB -0.139 29.252 29.700 -0.516 0.000 0.750 658 E HN 0.692 nan 8.360 nan 0.000 0.452 659 E N 0.052 120.220 120.200 -0.053 0.000 2.110 659 E HA -0.213 4.123 4.350 -0.024 0.000 0.193 659 E C 1.875 178.518 176.600 0.072 0.000 0.988 659 E CA 0.902 57.313 56.400 0.018 0.000 0.804 659 E CB -0.153 29.568 29.700 0.036 0.000 0.745 659 E HN 0.280 nan 8.360 nan 0.000 0.458 660 Y N 1.195 121.522 120.300 0.045 0.000 2.181 660 Y HA -0.182 4.353 4.550 -0.026 0.000 0.288 660 Y C 1.903 177.870 175.900 0.112 0.000 1.146 660 Y CA 1.394 59.548 58.100 0.090 0.000 1.164 660 Y CB -0.046 38.494 38.460 0.133 0.000 0.982 660 Y HN -0.053 nan 8.280 nan 0.000 0.515 661 L N -0.560 120.752 121.223 0.147 0.000 2.179 661 L HA 0.166 4.491 4.340 -0.024 0.000 0.208 661 L C 0.995 177.922 176.870 0.094 0.000 1.096 661 L CA 0.584 55.532 54.840 0.181 0.000 0.779 661 L CB -0.859 41.459 42.059 0.431 0.000 0.922 661 L HN 0.418 nan 8.230 nan 0.000 0.443 662 G N -0.695 108.132 108.800 0.045 0.000 2.895 662 G HA2 -0.201 3.745 3.960 -0.024 0.000 0.686 662 G HA3 -0.201 3.745 3.960 -0.024 0.000 0.686 662 G C 0.368 175.296 174.900 0.046 0.000 1.108 662 G CA -0.265 44.848 45.100 0.022 0.000 0.761 662 G HN 0.032 nan 8.290 nan 0.000 0.611 663 T N 0.622 115.183 114.554 0.013 0.000 2.849 663 T HA -0.121 4.214 4.350 -0.024 0.000 0.270 663 T C 1.938 176.649 174.700 0.019 0.000 1.066 663 T CA 1.945 64.049 62.100 0.007 0.000 1.130 663 T CB -0.062 68.803 68.868 -0.005 0.000 0.864 663 T HN 0.756 nan 8.240 nan 0.000 0.481 664 E N 0.014 120.233 120.200 0.032 0.000 2.051 664 E HA -0.194 4.142 4.350 -0.024 0.000 0.192 664 E C 2.008 178.655 176.600 0.079 0.000 0.991 664 E CA 1.051 57.474 56.400 0.039 0.000 0.799 664 E CB -0.192 29.526 29.700 0.029 0.000 0.748 664 E HN 0.608 nan 8.360 nan 0.000 0.449 665 Y N 0.532 120.812 120.300 -0.034 0.000 2.365 665 Y HA -0.048 4.488 4.550 -0.023 0.000 0.293 665 Y C 1.978 177.866 175.900 -0.021 0.000 1.119 665 Y CA 0.744 58.823 58.100 -0.036 0.000 1.203 665 Y CB -0.173 38.265 38.460 -0.036 0.000 1.026 665 Y HN -0.107 nan 8.280 nan 0.000 0.549 666 V N 0.283 120.149 119.914 -0.080 0.000 2.343 666 V HA -0.329 3.777 4.120 -0.024 0.000 0.247 666 V C 2.494 178.529 176.094 -0.099 0.000 1.051 666 V CA 2.633 64.889 62.300 -0.075 0.000 1.036 666 V CB -1.388 30.475 31.823 0.066 0.000 0.654 666 V HN 0.656 nan 8.190 nan 0.000 0.451 667 T N -1.280 113.239 114.554 -0.060 0.000 2.915 667 T HA -0.046 4.289 4.350 -0.024 0.000 0.269 667 T C 1.884 176.526 174.700 -0.097 0.000 1.071 667 T CA 1.227 63.298 62.100 -0.050 0.000 1.132 667 T CB -0.358 68.498 68.868 -0.021 0.000 0.878 667 T HN 0.457 nan 8.240 nan 0.000 0.479 668 A N 1.494 124.233 122.820 -0.134 0.000 1.969 668 A HA 0.179 4.485 4.320 -0.024 0.000 0.218 668 A C 2.283 179.729 177.584 -0.229 0.000 1.169 668 A CA 1.080 53.035 52.037 -0.137 0.000 0.635 668 A CB -0.695 18.269 19.000 -0.060 0.000 0.810 668 A HN 0.600 nan 8.150 nan 0.000 0.445 669 I N -0.341 119.977 120.570 -0.420 0.000 2.286 669 I HA -0.155 4.001 4.170 -0.024 0.000 0.245 669 I C 2.883 178.787 176.117 -0.355 0.000 1.104 669 I CA 0.931 61.914 61.300 -0.528 0.000 1.397 669 I CB -0.387 36.975 38.000 -1.064 0.000 1.072 669 I HN 0.277 nan 8.210 nan 0.000 0.417 670 A N 1.112 123.778 122.820 -0.256 0.000 1.978 670 A HA -0.203 4.103 4.320 -0.024 0.000 0.220 670 A C 2.080 179.640 177.584 -0.040 0.000 1.170 670 A CA 1.828 53.828 52.037 -0.061 0.000 0.636 670 A CB -0.667 18.352 19.000 0.032 0.000 0.810 670 A HN 0.437 nan 8.150 nan 0.000 0.448 671 N N -0.612 118.050 118.700 -0.063 0.000 2.270 671 N HA -0.078 4.647 4.740 -0.024 0.000 0.181 671 N C 1.546 177.038 175.510 -0.030 0.000 1.016 671 N CA 1.237 54.265 53.050 -0.037 0.000 0.870 671 N CB -0.258 38.204 38.487 -0.041 0.000 0.979 671 N HN 0.447 nan 8.380 nan 0.000 0.431 672 L N 1.641 122.826 121.223 -0.063 0.000 2.179 672 L HA 0.058 4.383 4.340 -0.024 0.000 0.208 672 L C 1.767 178.650 176.870 0.020 0.000 1.096 672 L CA 1.399 56.212 54.840 -0.044 0.000 0.779 672 L CB -0.147 41.840 42.059 -0.119 0.000 0.922 672 L HN -0.159 nan 8.230 nan 0.000 0.443 673 K N 0.008 120.405 120.400 -0.004 0.000 2.362 673 K HA -0.099 4.207 4.320 -0.024 0.000 0.200 673 K C 1.862 178.503 176.600 0.069 0.000 1.046 673 K CA 0.687 56.999 56.287 0.043 0.000 0.952 673 K CB -0.043 32.477 32.500 0.033 0.000 0.753 673 K HN 0.429 nan 8.250 nan 0.000 0.466 674 K N 0.014 120.447 120.400 0.054 0.000 2.211 674 K HA -0.065 4.240 4.320 -0.024 0.000 0.203 674 K C 2.102 178.743 176.600 0.068 0.000 1.050 674 K CA 0.872 57.191 56.287 0.052 0.000 0.945 674 K CB -0.040 32.480 32.500 0.034 0.000 0.732 674 K HN 0.108 nan 8.250 nan 0.000 0.451 675 c N 0.614 119.279 118.600 0.110 0.000 2.457 675 c HA 0.044 4.600 4.570 -0.024 0.000 0.278 675 c C 1.604 175.777 174.090 0.139 0.000 1.309 675 c CA 0.007 56.415 56.329 0.133 0.000 1.735 675 c CB -0.320 42.336 42.510 0.244 0.000 1.992 675 c HN 0.273 nan 8.230 nan 0.000 0.493 682 E N 0.316 120.532 120.200 0.027 0.000 2.220 682 E HA 0.804 5.139 4.350 -0.024 0.000 0.256 682 E C -0.554 176.046 176.600 0.000 0.000 0.881 682 E CA -0.285 56.128 56.400 0.021 0.000 0.766 682 E CB 2.040 31.756 29.700 0.027 0.000 1.187 682 E HN 0.211 nan 8.360 nan 0.000 0.419 683 A N 1.793 124.601 122.820 -0.020 0.000 2.567 683 A HA 0.451 4.757 4.320 -0.024 0.000 0.291 683 A C -1.066 176.473 177.584 -0.075 0.000 1.048 683 A CA -0.883 51.132 52.037 -0.036 0.000 0.661 683 A CB 1.200 20.184 19.000 -0.027 0.000 1.288 683 A HN 0.827 nan 8.150 nan 0.000 0.424 684 c N 1.320 119.875 118.600 -0.074 0.000 2.637 684 c HA 0.529 5.085 4.570 -0.024 0.000 0.418 684 c C 1.866 175.853 174.090 -0.172 0.000 1.319 684 c CA 0.451 56.717 56.329 -0.106 0.000 1.949 684 c CB -0.134 42.356 42.510 -0.033 0.000 2.639 684 c HN 1.620 nan 8.230 nan 0.000 0.594 685 A N 4.566 127.165 122.820 -0.368 0.000 2.121 685 A HA 0.184 4.490 4.320 -0.024 0.000 0.218 685 A C 0.540 177.772 177.584 -0.587 0.000 1.154 685 A CA 0.970 52.676 52.037 -0.552 0.000 0.679 685 A CB -0.254 18.266 19.000 -0.801 0.000 0.795 685 A HN 0.794 nan 8.150 nan 0.000 0.458 686 F N 0.000 119.938 119.950 -0.019 0.000 2.286 686 F HA 0.000 4.512 4.527 -0.024 0.000 0.279 686 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 686 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574