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 1jkg_1_B DATA FIRST_RESID 370 DATA SEQUENCE APPCKGSYFG TENLKSLVLH FLQQYYAIYD SGDRQGLLDA YHDGACCSLS DATA SEQUENCE IPFIXXXXXX SSLAEYFKDS RNVKKLKDPT LRFRLLKHTR LNVVAFLNEL DATA SEQUENCE PKTQHDVNSF VVDISAQTST LLCFSVNGVF KEVDGKSRDS LRAFTRTFIA DATA SEQUENCE VPASNSGLCI VNDELFVRNA SSEEIQRAFA MPAPTP 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 370 A HA 0.000 nan 4.320 nan 0.000 0.244 370 A C 0.000 177.577 177.584 -0.012 0.000 1.274 370 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 370 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 371 P HA 0.435 nan 4.420 nan 0.000 0.264 371 P C -2.414 174.878 177.300 -0.013 0.000 1.193 371 P CA -0.158 62.934 63.100 -0.015 0.000 0.763 371 P CB -0.012 31.674 31.700 -0.022 0.000 0.810 372 P HA 0.077 nan 4.420 nan 0.000 0.268 372 P C -0.569 176.728 177.300 -0.005 0.000 1.204 372 P CA -0.259 62.839 63.100 -0.004 0.000 0.768 372 P CB 0.391 32.092 31.700 0.002 0.000 0.842 373 C N 4.059 123.356 119.300 -0.006 0.000 2.632 373 C HA 0.214 4.674 4.460 0.001 0.000 0.415 373 C C 0.957 175.948 174.990 0.002 0.000 1.332 373 C CA -0.059 58.954 59.018 -0.008 0.000 1.874 373 C CB -0.880 26.854 27.740 -0.011 0.000 2.596 373 C HN 0.527 nan 8.230 nan 0.000 0.590 374 K N 1.492 121.896 120.400 0.006 0.000 2.346 374 K HA 0.605 4.925 4.320 0.001 0.000 0.238 374 K C 0.696 177.309 176.600 0.023 0.000 1.039 374 K CA -0.481 55.820 56.287 0.023 0.000 0.861 374 K CB 1.589 34.114 32.500 0.040 0.000 1.278 374 K HN 0.774 nan 8.250 nan 0.000 0.460 375 G N 0.182 109.003 108.800 0.035 0.000 2.514 375 G HA2 0.047 4.008 3.960 0.001 0.000 0.245 375 G HA3 0.047 4.008 3.960 0.001 0.000 0.245 375 G C -0.433 174.474 174.900 0.012 0.000 1.488 375 G CA -0.491 44.627 45.100 0.031 0.000 1.063 375 G HN 0.476 nan 8.290 nan 0.000 0.557 376 S N -0.795 114.893 115.700 -0.019 0.000 2.573 376 S HA 0.050 4.521 4.470 0.001 0.000 0.297 376 S C -0.791 173.663 174.600 -0.243 0.000 1.280 376 S CA 0.409 58.488 58.200 -0.203 0.000 1.061 376 S CB 0.174 63.199 63.200 -0.292 0.000 0.812 376 S HN 0.421 nan 8.310 nan 0.000 0.500 377 Y N 3.055 123.076 120.300 -0.465 0.000 2.345 377 Y HA 0.466 5.016 4.550 0.001 0.000 0.331 377 Y C -0.437 175.218 175.900 -0.409 0.000 0.959 377 Y CA -1.048 56.877 58.100 -0.292 0.000 1.204 377 Y CB 0.289 38.664 38.460 -0.141 0.000 1.135 377 Y HN 0.644 nan 8.280 nan 0.000 0.477 378 F N 2.693 122.335 119.950 -0.513 0.000 2.717 378 F HA 0.269 4.796 4.527 0.001 0.000 0.297 378 F C 1.899 177.406 175.800 -0.487 0.000 1.113 378 F CA 0.689 58.475 58.000 -0.357 0.000 1.319 378 F CB 0.635 39.514 39.000 -0.203 0.000 1.097 378 F HN 0.806 nan 8.300 nan 0.000 0.595 379 G N 0.570 108.910 108.800 -0.766 0.000 3.444 379 G HA2 -0.318 3.643 3.960 0.001 0.000 0.222 379 G HA3 -0.318 3.643 3.960 0.001 0.000 0.222 379 G C 0.512 175.321 174.900 -0.152 0.000 1.358 379 G CA 0.562 45.393 45.100 -0.448 0.000 0.880 379 G HN 0.558 nan 8.290 nan 0.000 0.555 380 T N -3.019 111.490 114.554 -0.074 0.000 2.896 380 T HA 0.736 5.087 4.350 0.001 0.000 0.297 380 T C 0.589 175.256 174.700 -0.055 0.000 1.108 380 T CA 0.371 62.444 62.100 -0.044 0.000 1.004 380 T CB 2.478 71.331 68.868 -0.025 0.000 1.159 380 T HN 0.006 nan 8.240 nan 0.000 0.499 381 E N 0.943 121.105 120.200 -0.064 0.000 2.110 381 E HA -0.113 4.237 4.350 0.001 0.000 0.193 381 E C 1.721 178.254 176.600 -0.111 0.000 0.988 381 E CA 1.072 57.413 56.400 -0.098 0.000 0.804 381 E CB -0.183 29.471 29.700 -0.076 0.000 0.745 381 E HN 0.573 nan 8.360 nan 0.000 0.458 382 N N 0.665 119.320 118.700 -0.075 0.000 2.120 382 N HA -0.115 4.626 4.740 0.001 0.000 0.188 382 N C 2.102 177.565 175.510 -0.078 0.000 1.024 382 N CA 0.692 53.700 53.050 -0.070 0.000 0.852 382 N CB -0.326 38.134 38.487 -0.045 0.000 1.003 382 N HN 0.196 nan 8.380 nan 0.000 0.424 383 L N 1.056 122.241 121.223 -0.063 0.000 2.141 383 L HA -0.083 4.258 4.340 0.001 0.000 0.209 383 L C 2.481 179.294 176.870 -0.095 0.000 1.094 383 L CA 0.887 55.698 54.840 -0.049 0.000 0.763 383 L CB -0.277 41.783 42.059 0.002 0.000 0.908 383 L HN 0.175 nan 8.230 nan 0.000 0.437 384 K N 0.028 120.306 120.400 -0.202 0.000 2.026 384 K HA -0.165 4.155 4.320 0.001 0.000 0.208 384 K C 2.198 178.541 176.600 -0.429 0.000 1.048 384 K CA 1.798 57.713 56.287 -0.620 0.000 0.929 384 K CB 0.038 32.027 32.500 -0.852 0.000 0.713 384 K HN 0.126 nan 8.250 nan 0.000 0.439 385 S N 1.238 116.785 115.700 -0.254 0.000 2.368 385 S HA -0.141 4.329 4.470 0.001 0.000 0.225 385 S C 1.762 176.318 174.600 -0.074 0.000 1.030 385 S CA 1.177 59.283 58.200 -0.157 0.000 0.999 385 S CB -0.333 62.792 63.200 -0.125 0.000 0.844 385 S HN 0.303 nan 8.310 nan 0.000 0.459 386 L N 1.972 123.153 121.223 -0.070 0.000 1.994 386 L HA -0.057 4.284 4.340 0.001 0.000 0.208 386 L C 2.205 179.072 176.870 -0.006 0.000 1.071 386 L CA 1.744 56.574 54.840 -0.017 0.000 0.745 386 L CB -0.753 41.277 42.059 -0.048 0.000 0.892 386 L HN 0.140 nan 8.230 nan 0.000 0.431 387 V N -0.374 119.475 119.914 -0.108 0.000 2.358 387 V HA -0.268 3.852 4.120 0.001 0.000 0.246 387 V C 2.547 178.640 176.094 -0.002 0.000 1.047 387 V CA 1.812 63.997 62.300 -0.192 0.000 1.035 387 V CB -0.556 31.054 31.823 -0.355 0.000 0.658 387 V HN 0.434 nan 8.190 nan 0.000 0.452 388 L N -0.537 120.689 121.223 0.004 0.000 2.093 388 L HA -0.184 4.156 4.340 0.001 0.000 0.208 388 L C 2.606 179.539 176.870 0.104 0.000 1.085 388 L CA 1.856 56.734 54.840 0.064 0.000 0.755 388 L CB -0.775 41.261 42.059 -0.038 0.000 0.904 388 L HN 0.447 nan 8.230 nan 0.000 0.435 389 H N -0.070 119.007 119.070 0.011 0.000 2.326 389 H HA -0.248 4.308 4.556 0.001 0.000 0.301 389 H C 1.983 177.349 175.328 0.063 0.000 1.081 389 H CA 1.774 57.837 56.048 0.025 0.000 1.334 389 H CB -0.252 29.518 29.762 0.013 0.000 1.385 389 H HN 0.238 nan 8.280 nan 0.000 0.504 390 F N 0.678 120.568 119.950 -0.100 0.000 2.095 390 F HA -0.188 4.339 4.527 0.000 0.000 0.298 390 F C 2.028 177.785 175.800 -0.071 0.000 1.104 390 F CA 1.582 59.497 58.000 -0.140 0.000 1.232 390 F CB -0.576 38.343 39.000 -0.135 0.000 0.987 390 F HN 0.188 nan 8.300 nan 0.000 0.475 391 L N -0.133 121.070 121.223 -0.033 0.000 2.046 391 L HA -0.245 4.096 4.340 0.001 0.000 0.208 391 L C 2.553 179.500 176.870 0.129 0.000 1.077 391 L CA 1.554 56.449 54.840 0.092 0.000 0.747 391 L CB -0.891 41.399 42.059 0.385 0.000 0.896 391 L HN 0.251 nan 8.230 nan 0.000 0.432 392 Q N -0.417 119.397 119.800 0.023 0.000 2.050 392 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 392 Q C 2.295 178.253 176.000 -0.070 0.000 0.980 392 Q CA 1.612 57.415 55.803 0.001 0.000 0.840 392 Q CB -0.106 28.620 28.738 -0.020 0.000 0.898 392 Q HN 0.574 nan 8.270 nan 0.000 0.424 393 Q N -0.641 119.022 119.800 -0.230 0.000 2.079 393 Q HA -0.192 4.148 4.340 0.001 0.000 0.200 393 Q C 1.823 177.679 176.000 -0.241 0.000 0.974 393 Q CA 1.332 56.984 55.803 -0.251 0.000 0.840 393 Q CB -0.232 28.293 28.738 -0.354 0.000 0.898 393 Q HN 0.416 nan 8.270 nan 0.000 0.430 394 Y N 0.125 120.107 120.300 -0.530 0.000 2.097 394 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 394 Y C 1.657 177.307 175.900 -0.416 0.000 1.152 394 Y CA 1.714 59.447 58.100 -0.611 0.000 1.136 394 Y CB -0.248 37.582 38.460 -1.050 0.000 0.975 394 Y HN 0.060 nan 8.280 nan 0.000 0.498 395 Y N -0.454 119.878 120.300 0.052 0.000 2.509 395 Y HA -0.035 4.515 4.550 0.001 0.000 0.293 395 Y C 2.435 178.342 175.900 0.012 0.000 1.133 395 Y CA 0.557 58.685 58.100 0.047 0.000 1.283 395 Y CB -0.487 38.019 38.460 0.077 0.000 1.001 395 Y HN 0.274 nan 8.280 nan 0.000 0.555 396 A N 0.110 122.965 122.820 0.058 0.000 1.930 396 A HA -0.135 4.186 4.320 0.001 0.000 0.217 396 A C 2.114 179.686 177.584 -0.020 0.000 1.175 396 A CA 1.532 53.583 52.037 0.024 0.000 0.627 396 A CB -0.725 18.264 19.000 -0.019 0.000 0.815 396 A HN 0.484 nan 8.150 nan 0.000 0.443 397 I N -2.711 117.799 120.570 -0.100 0.000 2.333 397 I HA -0.153 4.018 4.170 0.001 0.000 0.246 397 I C 2.379 178.409 176.117 -0.144 0.000 1.106 397 I CA 1.093 62.309 61.300 -0.140 0.000 1.411 397 I CB -0.368 37.504 38.000 -0.214 0.000 1.082 397 I HN 0.437 nan 8.210 nan 0.000 0.420 398 Y N 1.872 121.970 120.300 -0.337 0.000 2.207 398 Y HA -0.299 4.252 4.550 0.001 0.000 0.287 398 Y C 1.744 177.596 175.900 -0.080 0.000 1.156 398 Y CA 1.776 59.699 58.100 -0.295 0.000 1.182 398 Y CB -0.044 38.151 38.460 -0.441 0.000 0.979 398 Y HN 0.199 nan 8.280 nan 0.000 0.521 399 D N -1.511 118.994 120.400 0.176 0.000 2.328 399 D HA -0.014 4.626 4.640 0.001 0.000 0.221 399 D C 2.054 178.383 176.300 0.049 0.000 1.072 399 D CA 0.863 54.964 54.000 0.168 0.000 0.850 399 D CB -0.107 40.849 40.800 0.260 0.000 0.922 399 D HN 0.419 nan 8.370 nan 0.000 0.516 400 S N -0.750 114.942 115.700 -0.013 0.000 2.461 400 S HA 0.121 4.591 4.470 0.001 0.000 0.228 400 S C 1.833 176.405 174.600 -0.046 0.000 1.005 400 S CA 1.031 59.214 58.200 -0.030 0.000 0.942 400 S CB 0.262 63.433 63.200 -0.048 0.000 0.776 400 S HN 0.269 nan 8.310 nan 0.000 0.514 401 G N 0.274 109.028 108.800 -0.078 0.000 2.231 401 G HA2 -0.117 3.843 3.960 0.001 0.000 0.206 401 G HA3 -0.117 3.843 3.960 0.001 0.000 0.206 401 G C -0.391 174.449 174.900 -0.101 0.000 0.996 401 G CA 0.093 45.146 45.100 -0.078 0.000 0.645 401 G HN 0.678 nan 8.290 nan 0.000 0.498 402 D N -0.388 119.944 120.400 -0.114 0.000 2.478 402 D HA 0.423 5.064 4.640 0.001 0.000 0.240 402 D C 1.050 177.261 176.300 -0.148 0.000 1.364 402 D CA -0.659 53.269 54.000 -0.119 0.000 0.987 402 D CB 0.712 41.462 40.800 -0.084 0.000 1.328 402 D HN 0.208 nan 8.370 nan 0.000 0.584 403 R N 1.980 122.364 120.500 -0.194 0.000 2.320 403 R HA 0.014 4.355 4.340 0.001 0.000 0.211 403 R C 1.843 178.056 176.300 -0.146 0.000 0.931 403 R CA 0.159 56.124 56.100 -0.224 0.000 1.071 403 R CB 0.249 30.341 30.300 -0.347 0.000 1.025 403 R HN 0.507 nan 8.270 nan 0.000 0.495 404 Q N 0.323 120.059 119.800 -0.107 0.000 2.297 404 Q HA -0.104 4.237 4.340 0.001 0.000 0.208 404 Q C 1.658 177.630 176.000 -0.047 0.000 0.981 404 Q CA 1.703 57.466 55.803 -0.068 0.000 0.876 404 Q CB -0.208 28.497 28.738 -0.056 0.000 0.921 404 Q HN 0.284 nan 8.270 nan 0.000 0.446 405 G N 1.453 110.214 108.800 -0.066 0.000 2.498 405 G HA2 -0.156 3.804 3.960 0.001 0.000 0.219 405 G HA3 -0.156 3.804 3.960 0.001 0.000 0.219 405 G C 1.325 176.203 174.900 -0.037 0.000 1.119 405 G CA 0.552 45.620 45.100 -0.054 0.000 0.766 405 G HN 0.350 nan 8.290 nan 0.000 0.552 406 L N -0.024 121.178 121.223 -0.035 0.000 2.465 406 L HA 0.111 4.451 4.340 0.001 0.000 0.224 406 L C 2.565 179.562 176.870 0.212 0.000 1.145 406 L CA -0.049 54.826 54.840 0.060 0.000 0.834 406 L CB -0.245 41.873 42.059 0.098 0.000 0.944 406 L HN 0.207 nan 8.230 nan 0.000 0.451 407 L N -0.222 121.072 121.223 0.118 0.000 2.187 407 L HA -0.240 4.101 4.340 0.001 0.000 0.213 407 L C 1.695 178.645 176.870 0.133 0.000 1.100 407 L CA 1.040 55.956 54.840 0.127 0.000 0.765 407 L CB -0.399 41.690 42.059 0.050 0.000 0.904 407 L HN 0.287 nan 8.230 nan 0.000 0.437 408 D N -0.541 119.915 120.400 0.093 0.000 2.355 408 D HA -0.002 4.638 4.640 0.001 0.000 0.218 408 D C 1.850 178.209 176.300 0.098 0.000 1.004 408 D CA 0.899 54.943 54.000 0.074 0.000 0.880 408 D CB 0.335 41.160 40.800 0.041 0.000 0.911 408 D HN 0.286 nan 8.370 nan 0.000 0.528 409 A N -0.780 122.119 122.820 0.132 0.000 2.197 409 A HA 0.106 4.426 4.320 0.001 0.000 0.210 409 A C 0.141 177.731 177.584 0.011 0.000 1.180 409 A CA 0.033 52.134 52.037 0.107 0.000 0.846 409 A CB 0.061 19.124 19.000 0.104 0.000 0.884 409 A HN 0.088 nan 8.150 nan 0.000 0.487 410 Y N -0.506 119.905 120.300 0.185 0.000 2.387 410 Y HA 0.461 5.012 4.550 0.001 0.000 0.336 410 Y C 0.528 176.521 175.900 0.155 0.000 1.067 410 Y CA -0.771 57.446 58.100 0.194 0.000 1.114 410 Y CB 0.716 39.286 38.460 0.184 0.000 1.208 410 Y HN 0.386 nan 8.280 nan 0.000 0.458 411 H N 1.999 121.212 119.070 0.238 0.000 2.790 411 H HA -0.006 4.550 4.556 0.000 0.000 0.358 411 H C 0.614 176.021 175.328 0.131 0.000 1.103 411 H CA 0.262 56.400 56.048 0.149 0.000 1.426 411 H CB 0.906 30.743 29.762 0.125 0.000 1.424 411 H HN 0.730 nan 8.280 nan 0.000 0.599 412 D N 2.597 122.951 120.400 -0.077 0.000 2.158 412 D HA -0.118 4.523 4.640 0.001 0.000 0.197 412 D C 1.518 177.900 176.300 0.138 0.000 0.995 412 D CA 1.749 55.763 54.000 0.024 0.000 0.846 412 D CB -0.294 40.470 40.800 -0.061 0.000 0.941 412 D HN 0.764 nan 8.370 nan 0.000 0.456 413 G N -0.482 108.575 108.800 0.428 0.000 3.609 413 G HA2 0.428 4.388 3.960 0.001 0.000 0.280 413 G HA3 0.428 4.388 3.960 0.001 0.000 0.280 413 G C 0.341 175.390 174.900 0.248 0.000 1.155 413 G CA 0.194 45.430 45.100 0.227 0.000 0.876 413 G HN 0.327 nan 8.290 nan 0.000 0.535 414 A N -0.598 122.380 122.820 0.262 0.000 2.448 414 A HA 0.486 4.806 4.320 0.001 0.000 0.239 414 A C 0.113 177.848 177.584 0.252 0.000 1.080 414 A CA 0.121 52.325 52.037 0.277 0.000 0.779 414 A CB 0.361 19.609 19.000 0.414 0.000 1.026 414 A HN 0.367 nan 8.150 nan 0.000 0.499 415 C N 0.094 119.521 119.300 0.211 0.000 2.507 415 C HA 0.737 5.197 4.460 0.001 0.000 0.319 415 C C -0.019 175.040 174.990 0.116 0.000 1.208 415 C CA -0.566 58.535 59.018 0.139 0.000 1.619 415 C CB 0.631 28.413 27.740 0.070 0.000 2.230 415 C HN 0.985 nan 8.230 nan 0.000 0.492 416 C N 3.431 122.766 119.300 0.059 0.000 2.782 416 C HA 0.887 5.347 4.460 0.001 0.000 0.328 416 C C -0.470 174.528 174.990 0.013 0.000 1.145 416 C CA -0.028 59.038 59.018 0.080 0.000 1.358 416 C CB 0.635 28.448 27.740 0.122 0.000 1.841 416 C HN 1.118 nan 8.230 nan 0.000 0.477 417 S N 4.857 120.581 115.700 0.040 0.000 2.556 417 S HA 0.827 5.298 4.470 0.001 0.000 0.271 417 S C -1.421 173.239 174.600 0.099 0.000 1.135 417 S CA -0.737 57.459 58.200 -0.007 0.000 0.858 417 S CB 1.636 64.813 63.200 -0.038 0.000 1.114 417 S HN 1.466 nan 8.310 nan 0.000 0.468 418 L N 1.513 122.801 121.223 0.108 0.000 2.362 418 L HA 0.927 5.267 4.340 0.001 0.000 0.271 418 L C -0.663 176.305 176.870 0.165 0.000 1.002 418 L CA 0.080 55.044 54.840 0.207 0.000 0.818 418 L CB 2.150 44.429 42.059 0.367 0.000 1.298 418 L HN 1.132 nan 8.230 nan 0.000 0.420 419 S N 4.606 120.428 115.700 0.204 0.000 2.564 419 S HA 0.884 5.355 4.470 0.001 0.000 0.274 419 S C -0.603 174.103 174.600 0.177 0.000 1.124 419 S CA -0.670 57.670 58.200 0.234 0.000 0.869 419 S CB 1.382 64.764 63.200 0.303 0.000 1.105 419 S HN 0.956 nan 8.310 nan 0.000 0.472 420 I N -2.612 118.057 120.570 0.165 0.000 3.174 420 I HA 0.737 4.908 4.170 0.001 0.000 0.313 420 I C -3.178 173.075 176.117 0.227 0.000 1.155 420 I CA -3.183 58.088 61.300 -0.047 0.000 0.977 420 I CB 1.248 39.255 38.000 0.012 0.000 1.248 420 I HN 0.337 nan 8.210 nan 0.000 0.453 421 P HA 0.079 nan 4.420 nan 0.000 0.267 421 P C -0.365 177.106 177.300 0.285 0.000 1.200 421 P CA 0.037 63.321 63.100 0.306 0.000 0.772 421 P CB 0.384 32.196 31.700 0.186 0.000 0.855 422 F N 3.197 123.240 119.950 0.154 0.000 2.262 422 F HA 0.150 4.677 4.527 0.000 0.000 0.292 422 F C 1.022 176.875 175.800 0.089 0.000 1.081 422 F CA 0.694 58.769 58.000 0.125 0.000 1.355 422 F CB -0.129 38.933 39.000 0.103 0.000 1.069 422 F HN 0.123 nan 8.300 nan 0.000 0.506 431 S N 1.287 116.999 115.700 0.020 0.000 2.579 431 S HA 0.460 4.930 4.470 0.001 0.000 0.275 431 S C 0.558 175.206 174.600 0.081 0.000 1.345 431 S CA -0.249 57.964 58.200 0.023 0.000 1.031 431 S CB 0.251 63.456 63.200 0.008 0.000 0.892 431 S HN 0.419 nan 8.310 nan 0.000 0.529 432 L N 3.894 125.173 121.223 0.093 0.000 2.791 432 L HA 0.283 4.623 4.340 0.001 0.000 0.239 432 L C 2.057 179.096 176.870 0.281 0.000 1.203 432 L CA -0.019 54.957 54.840 0.227 0.000 1.002 432 L CB -0.583 41.554 42.059 0.130 0.000 1.295 432 L HN 0.859 nan 8.230 nan 0.000 0.504 433 A N 0.323 123.236 122.820 0.154 0.000 1.958 433 A HA -0.210 4.110 4.320 0.001 0.000 0.221 433 A C 2.108 179.795 177.584 0.170 0.000 1.178 433 A CA 1.601 53.717 52.037 0.131 0.000 0.642 433 A CB -0.149 18.882 19.000 0.052 0.000 0.816 433 A HN 0.398 nan 8.150 nan 0.000 0.453 434 E N -1.298 118.955 120.200 0.088 0.000 2.338 434 E HA -0.135 4.216 4.350 0.001 0.000 0.197 434 E C 0.980 177.480 176.600 -0.166 0.000 1.007 434 E CA 0.935 57.283 56.400 -0.087 0.000 0.849 434 E CB -0.254 29.296 29.700 -0.250 0.000 0.774 434 E HN 0.902 nan 8.360 nan 0.000 0.506 435 Y N -1.719 118.681 120.300 0.167 0.000 2.449 435 Y HA 0.086 4.636 4.550 0.001 0.000 0.254 435 Y C 1.697 177.722 175.900 0.209 0.000 1.140 435 Y CA -0.465 57.743 58.100 0.180 0.000 1.272 435 Y CB -0.044 38.510 38.460 0.157 0.000 1.114 435 Y HN -0.045 nan 8.280 nan 0.000 0.525 436 F N 1.648 121.712 119.950 0.190 0.000 2.102 436 F HA -0.172 4.355 4.527 0.000 0.000 0.298 436 F C 2.009 177.872 175.800 0.106 0.000 1.105 436 F CA 1.541 59.621 58.000 0.133 0.000 1.239 436 F CB -0.079 38.977 39.000 0.094 0.000 0.991 436 F HN -0.228 nan 8.300 nan 0.000 0.474 437 K N 0.095 120.513 120.400 0.031 0.000 2.113 437 K HA -0.178 4.142 4.320 0.001 0.000 0.208 437 K C 1.411 177.943 176.600 -0.114 0.000 1.047 437 K CA 1.739 57.973 56.287 -0.088 0.000 0.928 437 K CB -0.746 31.770 32.500 0.026 0.000 0.716 437 K HN 0.404 nan 8.250 nan 0.000 0.446 438 D N 0.909 121.301 120.400 -0.013 0.000 2.349 438 D HA -0.015 4.625 4.640 0.001 0.000 0.214 438 D C 0.054 176.333 176.300 -0.035 0.000 1.063 438 D CA 0.063 54.038 54.000 -0.042 0.000 0.847 438 D CB 0.292 41.118 40.800 0.044 0.000 0.933 438 D HN 0.103 nan 8.370 nan 0.000 0.513 439 S N 0.874 116.563 115.700 -0.017 0.000 2.537 439 S HA 0.148 4.618 4.470 0.001 0.000 0.286 439 S C 0.316 174.900 174.600 -0.027 0.000 1.299 439 S CA -0.525 57.691 58.200 0.026 0.000 1.067 439 S CB 1.653 64.892 63.200 0.066 0.000 0.864 439 S HN 0.105 nan 8.310 nan 0.000 0.494 440 R N 2.349 122.858 120.500 0.015 0.000 2.371 440 R HA 0.314 4.654 4.340 0.001 0.000 0.312 440 R C -1.244 175.074 176.300 0.030 0.000 0.980 440 R CA -0.346 55.750 56.100 -0.006 0.000 0.867 440 R CB 0.472 30.753 30.300 -0.032 0.000 1.163 440 R HN 0.748 nan 8.270 nan 0.000 0.492 441 N N 4.385 123.100 118.700 0.025 0.000 2.626 441 N HA 0.026 4.766 4.740 0.001 0.000 0.249 441 N C 0.813 176.315 175.510 -0.014 0.000 1.021 441 N CA -0.412 52.654 53.050 0.026 0.000 0.886 441 N CB 1.762 40.284 38.487 0.060 0.000 1.149 441 N HN 0.437 nan 8.380 nan 0.000 0.517 442 V N 1.773 121.675 119.914 -0.020 0.000 2.913 442 V HA -0.046 4.074 4.120 0.001 0.000 0.260 442 V C 2.003 178.068 176.094 -0.047 0.000 1.098 442 V CA 1.385 63.667 62.300 -0.029 0.000 1.121 442 V CB -0.503 31.306 31.823 -0.024 0.000 0.714 442 V HN 0.516 nan 8.190 nan 0.000 0.487 443 K N -0.008 120.352 120.400 -0.067 0.000 2.155 443 K HA -0.077 4.244 4.320 0.001 0.000 0.203 443 K C 2.036 178.559 176.600 -0.128 0.000 1.052 443 K CA 0.963 57.193 56.287 -0.096 0.000 0.948 443 K CB 0.073 32.502 32.500 -0.119 0.000 0.728 443 K HN 0.400 nan 8.250 nan 0.000 0.448 444 K N 0.171 120.488 120.400 -0.139 0.000 2.262 444 K HA 0.062 4.382 4.320 0.001 0.000 0.200 444 K C 0.414 176.984 176.600 -0.051 0.000 1.058 444 K CA 0.042 56.242 56.287 -0.146 0.000 0.974 444 K CB -0.148 32.223 32.500 -0.215 0.000 0.910 444 K HN 0.092 nan 8.250 nan 0.000 0.484 445 L N 2.865 124.070 121.223 -0.030 0.000 2.278 445 L HA 0.141 4.481 4.340 0.001 0.000 0.287 445 L C 0.724 177.584 176.870 -0.016 0.000 1.072 445 L CA 0.285 55.117 54.840 -0.012 0.000 0.819 445 L CB 0.759 42.809 42.059 -0.014 0.000 1.176 445 L HN -0.105 nan 8.230 nan 0.000 0.435 446 K N 2.206 122.600 120.400 -0.010 0.000 2.276 446 K HA 0.103 4.423 4.320 0.001 0.000 0.198 446 K C -0.038 176.560 176.600 -0.004 0.000 1.052 446 K CA 0.166 56.447 56.287 -0.010 0.000 0.984 446 K CB -0.124 32.370 32.500 -0.010 0.000 0.836 446 K HN 0.695 nan 8.250 nan 0.000 0.490 447 D N 2.610 123.011 120.400 0.001 0.000 2.502 447 D HA -0.024 4.616 4.640 0.001 0.000 0.249 447 D C -1.765 174.542 176.300 0.012 0.000 1.188 447 D CA -1.124 52.879 54.000 0.005 0.000 0.890 447 D CB 1.253 42.058 40.800 0.008 0.000 1.140 447 D HN -0.121 nan 8.370 nan 0.000 0.505 448 P HA -0.126 nan 4.420 nan 0.000 0.216 448 P C 1.174 178.506 177.300 0.054 0.000 1.150 448 P CA 1.112 64.224 63.100 0.020 0.000 0.837 448 P CB 0.209 31.905 31.700 -0.007 0.000 0.786 449 T N -0.397 114.181 114.554 0.039 0.000 2.777 449 T HA -0.079 4.272 4.350 0.001 0.000 0.266 449 T C 1.722 176.489 174.700 0.111 0.000 1.040 449 T CA 1.080 63.225 62.100 0.074 0.000 1.141 449 T CB -0.868 68.021 68.868 0.035 0.000 0.868 449 T HN 0.050 nan 8.240 nan 0.000 0.444 450 L N 0.291 121.548 121.223 0.056 0.000 2.056 450 L HA -0.047 4.294 4.340 0.001 0.000 0.207 450 L C 2.890 179.773 176.870 0.022 0.000 1.078 450 L CA 1.318 56.175 54.840 0.028 0.000 0.749 450 L CB -0.504 41.557 42.059 0.003 0.000 0.901 450 L HN 0.145 nan 8.230 nan 0.000 0.433 451 R N -0.625 119.896 120.500 0.035 0.000 2.091 451 R HA -0.220 4.121 4.340 0.001 0.000 0.238 451 R C 2.280 178.603 176.300 0.039 0.000 1.136 451 R CA 1.875 57.989 56.100 0.023 0.000 0.959 451 R CB -0.514 29.805 30.300 0.033 0.000 0.856 451 R HN 0.203 nan 8.270 nan 0.000 0.437 452 F N 1.672 121.593 119.950 -0.049 0.000 2.113 452 F HA -0.138 4.390 4.527 0.001 0.000 0.297 452 F C 2.183 177.951 175.800 -0.052 0.000 1.103 452 F CA 1.453 59.422 58.000 -0.051 0.000 1.248 452 F CB -0.015 38.960 39.000 -0.042 0.000 0.999 452 F HN -0.179 nan 8.300 nan 0.000 0.475 453 R N 0.222 120.683 120.500 -0.065 0.000 2.115 453 R HA -0.096 4.244 4.340 0.001 0.000 0.230 453 R C 2.178 178.341 176.300 -0.228 0.000 1.111 453 R CA 1.452 57.451 56.100 -0.169 0.000 0.976 453 R CB -0.712 29.576 30.300 -0.020 0.000 0.870 453 R HN 0.378 nan 8.270 nan 0.000 0.445 454 L N 0.951 122.064 121.223 -0.184 0.000 2.465 454 L HA -0.027 4.313 4.340 0.001 0.000 0.224 454 L C 0.657 177.371 176.870 -0.259 0.000 1.145 454 L CA 0.003 54.718 54.840 -0.209 0.000 0.834 454 L CB -0.082 41.889 42.059 -0.147 0.000 0.944 454 L HN 0.084 nan 8.230 nan 0.000 0.451 455 L N 1.725 122.785 121.223 -0.272 0.000 2.268 455 L HA 0.225 4.565 4.340 0.001 0.000 0.289 455 L C 0.029 176.737 176.870 -0.270 0.000 1.064 455 L CA -0.369 54.322 54.840 -0.249 0.000 0.824 455 L CB 0.118 42.041 42.059 -0.227 0.000 1.202 455 L HN -0.135 nan 8.230 nan 0.000 0.433 456 K N 4.786 125.044 120.400 -0.237 0.000 2.412 456 K HA 0.136 4.456 4.320 0.001 0.000 0.281 456 K C -0.455 176.125 176.600 -0.034 0.000 1.027 456 K CA 0.215 56.399 56.287 -0.172 0.000 0.989 456 K CB 0.207 32.604 32.500 -0.172 0.000 0.935 456 K HN 0.727 nan 8.250 nan 0.000 0.475 457 H N 1.138 120.122 119.070 -0.144 0.000 2.679 457 H HA 0.212 4.768 4.556 0.000 0.000 0.360 457 H C -0.955 174.353 175.328 -0.034 0.000 1.105 457 H CA -0.110 55.889 56.048 -0.082 0.000 1.196 457 H CB 1.561 31.260 29.762 -0.106 0.000 1.636 457 H HN 0.808 nan 8.280 nan 0.000 0.531 458 T N 1.261 115.621 114.554 -0.324 0.000 0.541 458 T HA -0.175 4.176 4.350 0.001 0.000 0.774 458 T C 1.031 175.681 174.700 -0.084 0.000 0.992 458 T CA 0.382 62.324 62.100 -0.263 0.000 4.077 458 T CB -0.583 68.123 68.868 -0.269 0.000 2.303 458 T HN 1.002 nan 8.240 nan 0.000 0.398 459 R N 1.271 121.761 120.500 -0.016 0.000 2.127 459 R HA -0.045 4.295 4.340 0.001 0.000 0.238 459 R C 2.447 178.723 176.300 -0.041 0.000 1.134 459 R CA 1.663 57.766 56.100 0.006 0.000 0.975 459 R CB -0.549 29.807 30.300 0.094 0.000 0.865 459 R HN 0.638 nan 8.270 nan 0.000 0.447 460 L N 1.900 123.100 121.223 -0.038 0.000 1.989 460 L HA -0.138 4.202 4.340 0.001 0.000 0.211 460 L C 1.484 178.330 176.870 -0.039 0.000 1.071 460 L CA 1.909 56.727 54.840 -0.036 0.000 0.749 460 L CB -0.620 41.419 42.059 -0.033 0.000 0.890 460 L HN 0.180 nan 8.230 nan 0.000 0.431 461 N N -0.762 117.910 118.700 -0.045 0.000 2.270 461 N HA -0.104 4.636 4.740 0.001 0.000 0.181 461 N C 1.880 177.387 175.510 -0.005 0.000 1.016 461 N CA 1.490 54.523 53.050 -0.028 0.000 0.870 461 N CB -0.450 38.010 38.487 -0.045 0.000 0.979 461 N HN 0.280 nan 8.380 nan 0.000 0.431 462 V N 0.791 120.672 119.914 -0.055 0.000 2.237 462 V HA -0.165 3.956 4.120 0.001 0.000 0.245 462 V C 2.382 178.420 176.094 -0.093 0.000 1.046 462 V CA 1.291 63.540 62.300 -0.086 0.000 1.007 462 V CB -0.528 31.110 31.823 -0.308 0.000 0.638 462 V HN 0.055 nan 8.190 nan 0.000 0.445 463 V N 0.262 120.076 119.914 -0.165 0.000 2.427 463 V HA -0.198 3.923 4.120 0.001 0.000 0.248 463 V C 2.660 178.705 176.094 -0.082 0.000 1.051 463 V CA 1.716 63.937 62.300 -0.132 0.000 1.048 463 V CB -1.168 30.603 31.823 -0.087 0.000 0.666 463 V HN 0.546 nan 8.190 nan 0.000 0.456 464 A N 0.086 122.884 122.820 -0.035 0.000 1.902 464 A HA -0.241 4.079 4.320 0.001 0.000 0.217 464 A C 2.105 179.696 177.584 0.012 0.000 1.181 464 A CA 2.064 54.090 52.037 -0.018 0.000 0.623 464 A CB -0.674 18.327 19.000 0.002 0.000 0.818 464 A HN 0.551 nan 8.150 nan 0.000 0.443 465 F N 0.797 120.695 119.950 -0.087 0.000 2.075 465 F HA -0.111 4.416 4.527 0.001 0.000 0.297 465 F C 1.845 177.602 175.800 -0.072 0.000 1.113 465 F CA 1.606 59.563 58.000 -0.072 0.000 1.218 465 F CB -0.599 38.364 39.000 -0.063 0.000 0.984 465 F HN 0.131 nan 8.300 nan 0.000 0.472 466 L N 0.381 121.341 121.223 -0.438 0.000 2.079 466 L HA -0.268 4.072 4.340 0.001 0.000 0.210 466 L C 2.067 178.666 176.870 -0.452 0.000 1.081 466 L CA 1.798 56.319 54.840 -0.532 0.000 0.752 466 L CB -0.995 40.926 42.059 -0.231 0.000 0.896 466 L HN 0.220 nan 8.230 nan 0.000 0.433 467 N N -0.385 118.130 118.700 -0.308 0.000 2.550 467 N HA -0.138 4.602 4.740 0.001 0.000 0.186 467 N C 1.553 176.927 175.510 -0.226 0.000 1.110 467 N CA 0.625 53.518 53.050 -0.262 0.000 0.912 467 N CB 0.162 38.542 38.487 -0.178 0.000 0.968 467 N HN 0.259 nan 8.380 nan 0.000 0.448 468 E N -0.494 119.562 120.200 -0.238 0.000 2.400 468 E HA 0.095 4.445 4.350 0.001 0.000 0.195 468 E C 0.285 176.749 176.600 -0.227 0.000 1.012 468 E CA -0.045 56.249 56.400 -0.176 0.000 0.875 468 E CB 0.382 30.030 29.700 -0.087 0.000 0.859 468 E HN 0.389 nan 8.360 nan 0.000 0.498 469 L N 2.316 123.333 121.223 -0.343 0.000 2.464 469 L HA 0.138 4.479 4.340 0.001 0.000 0.264 469 L C -1.997 174.729 176.870 -0.239 0.000 1.199 469 L CA -1.763 52.880 54.840 -0.329 0.000 0.818 469 L CB -0.300 41.550 42.059 -0.348 0.000 1.102 469 L HN -0.215 nan 8.230 nan 0.000 0.473 470 P HA -0.028 nan 4.420 nan 0.000 0.266 470 P C -0.992 176.270 177.300 -0.064 0.000 1.186 470 P CA 0.073 63.120 63.100 -0.089 0.000 0.767 470 P CB 0.380 32.079 31.700 -0.002 0.000 0.820 471 K N 1.191 121.564 120.400 -0.045 0.000 2.355 471 K HA 0.379 4.700 4.320 0.001 0.000 0.270 471 K C 0.700 177.322 176.600 0.036 0.000 1.003 471 K CA 0.304 56.567 56.287 -0.040 0.000 0.957 471 K CB 0.069 32.553 32.500 -0.027 0.000 0.939 471 K HN 0.543 nan 8.250 nan 0.000 0.482 472 T N -1.120 113.469 114.554 0.058 0.000 2.865 472 T HA 0.385 4.735 4.350 0.001 0.000 0.294 472 T C -1.152 173.672 174.700 0.206 0.000 1.119 472 T CA -1.056 61.126 62.100 0.136 0.000 1.007 472 T CB 1.703 70.595 68.868 0.040 0.000 1.225 472 T HN 0.308 nan 8.240 nan 0.000 0.515 473 Q N 1.233 121.169 119.800 0.226 0.000 2.650 473 Q HA 0.240 4.580 4.340 0.001 0.000 0.239 473 Q C -1.664 174.482 176.000 0.244 0.000 0.893 473 Q CA -0.281 55.662 55.803 0.233 0.000 0.755 473 Q CB 0.951 29.783 28.738 0.157 0.000 1.349 473 Q HN 0.874 nan 8.270 nan 0.000 0.461 474 H N 1.021 120.230 119.070 0.233 0.000 2.525 474 H HA 0.142 4.698 4.556 0.000 0.000 0.339 474 H C -0.325 175.048 175.328 0.075 0.000 1.109 474 H CA -0.038 56.151 56.048 0.236 0.000 1.352 474 H CB 0.927 30.766 29.762 0.128 0.000 1.461 474 H HN 0.335 nan 8.280 nan 0.000 0.533 475 D N 3.359 123.879 120.400 0.201 0.000 2.563 475 D HA 0.035 4.676 4.640 0.001 0.000 0.222 475 D C 0.681 176.751 176.300 -0.382 0.000 1.145 475 D CA -0.049 53.955 54.000 0.007 0.000 1.001 475 D CB -0.128 40.732 40.800 0.100 0.000 1.049 475 D HN 0.310 nan 8.370 nan 0.000 0.515 476 V N 3.350 122.854 119.914 -0.682 0.000 2.282 476 V HA -0.299 3.821 4.120 0.001 0.000 0.249 476 V C 1.914 177.532 176.094 -0.793 0.000 1.057 476 V CA 1.877 63.358 62.300 -1.365 0.000 1.032 476 V CB -0.673 30.783 31.823 -0.611 0.000 0.645 476 V HN 0.587 nan 8.190 nan 0.000 0.447 477 N N -0.252 118.254 118.700 -0.324 0.000 2.520 477 N HA -0.093 4.648 4.740 0.001 0.000 0.185 477 N C 1.454 176.941 175.510 -0.038 0.000 1.068 477 N CA 0.926 53.902 53.050 -0.123 0.000 0.911 477 N CB -0.047 38.403 38.487 -0.060 0.000 0.961 477 N HN 0.351 nan 8.380 nan 0.000 0.446 478 S N -0.225 115.448 115.700 -0.044 0.000 2.540 478 S HA 0.179 4.649 4.470 0.001 0.000 0.218 478 S C 0.257 174.990 174.600 0.221 0.000 0.977 478 S CA -0.433 57.816 58.200 0.083 0.000 0.918 478 S CB 0.155 63.408 63.200 0.088 0.000 0.806 478 S HN 0.216 nan 8.310 nan 0.000 0.496 479 F N 2.052 122.054 119.950 0.088 0.000 2.607 479 F HA 0.049 4.576 4.527 0.001 0.000 0.374 479 F C 0.301 176.143 175.800 0.070 0.000 1.104 479 F CA -0.281 57.767 58.000 0.080 0.000 1.296 479 F CB 0.471 39.551 39.000 0.134 0.000 1.085 479 F HN -0.122 nan 8.300 nan 0.000 0.584 480 V N 5.443 125.467 119.914 0.183 0.000 2.328 480 V HA 0.243 4.364 4.120 0.001 0.000 0.278 480 V C -0.171 175.941 176.094 0.030 0.000 1.021 480 V CA -0.539 61.808 62.300 0.078 0.000 0.838 480 V CB 1.321 33.153 31.823 0.015 0.000 0.999 480 V HN 0.409 nan 8.190 nan 0.000 0.447 481 V N 4.241 124.150 119.914 -0.008 0.000 2.459 481 V HA 0.546 4.666 4.120 0.001 0.000 0.295 481 V C -0.647 175.313 176.094 -0.224 0.000 1.029 481 V CA -0.687 61.585 62.300 -0.048 0.000 0.874 481 V CB 2.052 33.918 31.823 0.073 0.000 0.985 481 V HN 0.767 nan 8.190 nan 0.000 0.438 482 D N 4.461 124.834 120.400 -0.044 0.000 2.481 482 D HA 0.468 5.108 4.640 0.001 0.000 0.246 482 D C -0.415 175.956 176.300 0.118 0.000 1.109 482 D CA -0.138 53.861 54.000 -0.000 0.000 0.845 482 D CB 2.356 43.171 40.800 0.025 0.000 1.160 482 D HN 0.359 nan 8.370 nan 0.000 0.534 483 I N 2.000 122.652 120.570 0.136 0.000 2.291 483 I HA 0.018 4.189 4.170 0.001 0.000 0.292 483 I C 1.415 177.673 176.117 0.236 0.000 1.064 483 I CA -0.081 61.351 61.300 0.220 0.000 1.269 483 I CB 0.844 38.944 38.000 0.168 0.000 1.418 483 I HN 0.272 nan 8.210 nan 0.000 0.485 484 S N 4.086 119.890 115.700 0.174 0.000 2.524 484 S HA 0.492 4.962 4.470 0.001 0.000 0.215 484 S C 0.485 175.138 174.600 0.088 0.000 0.986 484 S CA -0.216 58.047 58.200 0.107 0.000 0.911 484 S CB 0.579 63.809 63.200 0.050 0.000 0.805 484 S HN 0.647 nan 8.310 nan 0.000 0.501 485 A N 0.821 123.706 122.820 0.107 0.000 2.547 485 A HA 0.763 5.084 4.320 0.001 0.000 0.297 485 A C -1.314 176.325 177.584 0.091 0.000 1.056 485 A CA -0.506 51.579 52.037 0.079 0.000 0.688 485 A CB 1.717 20.747 19.000 0.051 0.000 1.282 485 A HN 0.190 nan 8.150 nan 0.000 0.400 486 Q N 0.873 120.716 119.800 0.072 0.000 2.327 486 Q HA 0.628 4.968 4.340 0.001 0.000 0.265 486 Q C -1.207 174.821 176.000 0.046 0.000 0.993 486 Q CA 0.093 55.935 55.803 0.065 0.000 0.885 486 Q CB 2.348 31.129 28.738 0.072 0.000 1.379 486 Q HN 1.323 nan 8.270 nan 0.000 0.408 487 T N -1.557 113.020 114.554 0.038 0.000 2.681 487 T HA 0.375 4.726 4.350 0.001 0.000 0.296 487 T C 0.883 175.598 174.700 0.025 0.000 1.157 487 T CA 0.129 62.246 62.100 0.028 0.000 1.025 487 T CB 0.772 69.654 68.868 0.023 0.000 1.441 487 T HN 0.495 nan 8.240 nan 0.000 0.504 488 S N -0.406 115.306 115.700 0.020 0.000 2.481 488 S HA -0.015 4.456 4.470 0.001 0.000 0.231 488 S C 1.589 176.200 174.600 0.019 0.000 0.996 488 S CA 1.295 59.506 58.200 0.018 0.000 0.942 488 S CB -1.092 62.117 63.200 0.016 0.000 0.768 488 S HN 1.172 nan 8.310 nan 0.000 0.520 489 T N -1.492 113.073 114.554 0.019 0.000 3.003 489 T HA 0.509 4.859 4.350 0.001 0.000 0.261 489 T C -0.048 174.663 174.700 0.019 0.000 1.003 489 T CA -0.514 61.598 62.100 0.019 0.000 0.917 489 T CB -0.095 68.784 68.868 0.017 0.000 1.084 489 T HN 0.412 nan 8.240 nan 0.000 0.522 490 L N 0.507 121.744 121.223 0.023 0.000 2.409 490 L HA 0.836 5.176 4.340 0.001 0.000 0.262 490 L C -2.301 174.596 176.870 0.046 0.000 0.992 490 L CA -1.513 53.343 54.840 0.027 0.000 0.817 490 L CB 2.458 44.529 42.059 0.020 0.000 1.350 490 L HN 0.153 nan 8.230 nan 0.000 0.411 491 L N 4.641 125.903 121.223 0.066 0.000 2.482 491 L HA 0.523 4.864 4.340 0.001 0.000 0.269 491 L C -1.484 175.484 176.870 0.163 0.000 0.967 491 L CA -0.064 54.856 54.840 0.133 0.000 0.851 491 L CB 1.547 43.700 42.059 0.156 0.000 1.242 491 L HN 0.752 nan 8.230 nan 0.000 0.404 492 C N 6.302 125.698 119.300 0.160 0.000 2.345 492 C HA 0.887 5.347 4.460 0.001 0.000 0.323 492 C C -0.765 174.351 174.990 0.210 0.000 1.276 492 C CA -0.621 58.444 59.018 0.078 0.000 1.543 492 C CB -0.354 27.403 27.740 0.029 0.000 2.211 492 C HN 0.694 nan 8.230 nan 0.000 0.493 493 F N 3.837 123.844 119.950 0.095 0.000 2.591 493 F HA 0.759 5.286 4.527 0.001 0.000 0.309 493 F C -0.388 175.501 175.800 0.148 0.000 1.098 493 F CA -0.659 57.405 58.000 0.108 0.000 0.937 493 F CB 0.954 40.023 39.000 0.115 0.000 1.250 493 F HN 0.504 nan 8.300 nan 0.000 0.447 494 S N 1.368 117.202 115.700 0.224 0.000 2.472 494 S HA 0.849 5.320 4.470 0.001 0.000 0.303 494 S C -1.149 173.552 174.600 0.167 0.000 1.099 494 S CA -0.781 57.492 58.200 0.121 0.000 1.077 494 S CB 1.700 64.913 63.200 0.022 0.000 1.031 494 S HN 0.700 nan 8.310 nan 0.000 0.487 495 V N 3.269 123.268 119.914 0.141 0.000 2.417 495 V HA 0.480 4.600 4.120 0.001 0.000 0.291 495 V C -0.569 175.357 176.094 -0.280 0.000 1.024 495 V CA -0.793 61.520 62.300 0.020 0.000 0.861 495 V CB 1.219 33.125 31.823 0.138 0.000 0.985 495 V HN 0.921 nan 8.190 nan 0.000 0.436 496 N N 3.507 121.984 118.700 -0.372 0.000 2.372 496 N HA 0.793 5.534 4.740 0.001 0.000 0.285 496 N C 0.078 175.242 175.510 -0.577 0.000 1.008 496 N CA -0.081 52.656 53.050 -0.522 0.000 0.880 496 N CB 2.820 41.167 38.487 -0.234 0.000 1.239 496 N HN 0.926 nan 8.380 nan 0.000 0.484 497 G N -0.160 108.090 108.800 -0.916 0.000 2.435 497 G HA2 0.469 4.430 3.960 0.001 0.000 0.296 497 G HA3 0.469 4.430 3.960 0.001 0.000 0.296 497 G C -1.464 173.381 174.900 -0.092 0.000 1.240 497 G CA -0.349 44.581 45.100 -0.283 0.000 0.872 497 G HN 0.443 nan 8.290 nan 0.000 0.480 498 V N -1.999 118.133 119.914 0.363 0.000 3.040 498 V HA 0.982 5.103 4.120 0.001 0.000 0.312 498 V C -0.918 175.437 176.094 0.435 0.000 1.115 498 V CA -1.049 61.436 62.300 0.307 0.000 0.998 498 V CB 1.479 33.369 31.823 0.111 0.000 1.042 498 V HN 1.863 nan 8.190 nan 0.000 0.433 499 F N -0.517 119.505 119.950 0.120 0.000 2.641 499 F HA 0.808 5.335 4.527 0.000 0.000 0.308 499 F C -0.969 174.819 175.800 -0.020 0.000 1.105 499 F CA -1.141 56.785 58.000 -0.123 0.000 0.964 499 F CB 1.951 40.474 39.000 -0.795 0.000 1.294 499 F HN 0.825 nan 8.300 nan 0.000 0.442 500 K N 2.004 122.564 120.400 0.267 0.000 2.138 500 K HA 0.387 4.707 4.320 0.001 0.000 0.263 500 K C -0.967 175.826 176.600 0.321 0.000 0.965 500 K CA -0.440 55.974 56.287 0.212 0.000 0.868 500 K CB 1.408 34.009 32.500 0.168 0.000 1.083 500 K HN 0.927 nan 8.250 nan 0.000 0.443 501 E N 2.370 122.730 120.200 0.266 0.000 2.229 501 E HA 0.034 4.384 4.350 0.001 0.000 0.283 501 E C 0.850 177.541 176.600 0.153 0.000 1.030 501 E CA -0.388 56.166 56.400 0.257 0.000 0.836 501 E CB 1.434 31.288 29.700 0.257 0.000 1.068 501 E HN 0.537 nan 8.360 nan 0.000 0.401 502 V N -0.321 119.665 119.914 0.120 0.000 3.406 502 V HA 0.036 4.156 4.120 0.001 0.000 0.263 502 V C 0.156 176.281 176.094 0.053 0.000 1.172 502 V CA 0.924 63.270 62.300 0.077 0.000 1.140 502 V CB -0.693 31.169 31.823 0.064 0.000 0.784 502 V HN 0.685 nan 8.190 nan 0.000 0.467 503 D N -1.887 118.544 120.400 0.051 0.000 2.946 503 D HA 0.609 5.250 4.640 0.001 0.000 0.337 503 D C 0.382 176.702 176.300 0.033 0.000 1.332 503 D CA 0.133 54.153 54.000 0.032 0.000 0.935 503 D CB 0.630 41.438 40.800 0.015 0.000 1.440 503 D HN 0.980 nan 8.370 nan 0.000 0.540 504 G N -0.231 108.580 108.800 0.018 0.000 2.693 504 G HA2 -0.267 3.693 3.960 0.001 0.000 0.226 504 G HA3 -0.267 3.693 3.960 0.001 0.000 0.226 504 G C 0.409 175.322 174.900 0.022 0.000 1.354 504 G CA 0.253 45.362 45.100 0.014 0.000 0.873 504 G HN 0.790 nan 8.290 nan 0.000 0.562 505 K N -0.457 119.956 120.400 0.022 0.000 2.288 505 K HA 0.141 4.462 4.320 0.001 0.000 0.201 505 K C 1.759 178.381 176.600 0.037 0.000 1.048 505 K CA 1.569 57.871 56.287 0.025 0.000 0.956 505 K CB -0.237 32.275 32.500 0.020 0.000 0.746 505 K HN 0.320 nan 8.250 nan 0.000 0.461 506 S N 0.873 116.606 115.700 0.054 0.000 2.537 506 S HA 0.137 4.608 4.470 0.001 0.000 0.246 506 S C -0.215 174.431 174.600 0.077 0.000 1.036 506 S CA -0.498 57.744 58.200 0.070 0.000 1.041 506 S CB 0.121 63.381 63.200 0.100 0.000 0.799 506 S HN 0.263 nan 8.310 nan 0.000 0.456 507 R N 2.141 122.678 120.500 0.062 0.000 2.523 507 R HA -0.083 4.257 4.340 0.001 0.000 0.281 507 R C -0.248 176.093 176.300 0.067 0.000 0.969 507 R CA 1.036 57.174 56.100 0.062 0.000 1.093 507 R CB -0.055 30.270 30.300 0.043 0.000 0.917 507 R HN 0.207 nan 8.270 nan 0.000 0.408 508 D N 0.725 121.173 120.400 0.080 0.000 2.911 508 D HA -0.160 4.480 4.640 0.001 0.000 0.199 508 D C -0.677 175.692 176.300 0.116 0.000 1.041 508 D CA 1.430 55.482 54.000 0.087 0.000 1.013 508 D CB -0.999 39.840 40.800 0.064 0.000 1.093 508 D HN 0.514 nan 8.370 nan 0.000 0.431 509 S N 0.032 115.791 115.700 0.098 0.000 2.572 509 S HA 0.326 4.797 4.470 0.001 0.000 0.279 509 S C 0.226 174.854 174.600 0.047 0.000 1.341 509 S CA -0.449 57.793 58.200 0.071 0.000 1.043 509 S CB 1.401 64.631 63.200 0.050 0.000 0.887 509 S HN 0.258 nan 8.310 nan 0.000 0.516 510 L N 4.609 125.831 121.223 -0.001 0.000 2.272 510 L HA 0.496 4.836 4.340 0.001 0.000 0.289 510 L C -0.310 176.418 176.870 -0.238 0.000 1.032 510 L CA -0.096 54.698 54.840 -0.076 0.000 0.810 510 L CB 0.502 42.519 42.059 -0.071 0.000 1.205 510 L HN 0.477 nan 8.230 nan 0.000 0.422 511 R N 4.002 124.212 120.500 -0.483 0.000 2.732 511 R HA 0.855 5.195 4.340 0.001 0.000 0.278 511 R C -0.814 175.199 176.300 -0.479 0.000 0.976 511 R CA -0.751 54.976 56.100 -0.621 0.000 0.963 511 R CB 1.558 31.158 30.300 -1.166 0.000 1.150 511 R HN 0.710 nan 8.270 nan 0.000 0.478 512 A N 1.789 124.449 122.820 -0.267 0.000 2.337 512 A HA 0.870 5.191 4.320 0.001 0.000 0.331 512 A C -0.871 176.749 177.584 0.060 0.000 1.137 512 A CA -0.620 51.366 52.037 -0.086 0.000 0.807 512 A CB 0.896 19.848 19.000 -0.081 0.000 1.250 512 A HN 0.666 nan 8.150 nan 0.000 0.468 513 F N -1.506 118.454 119.950 0.016 0.000 2.686 513 F HA 0.811 5.338 4.527 0.000 0.000 0.311 513 F C -0.817 175.062 175.800 0.132 0.000 1.128 513 F CA -0.623 57.437 58.000 0.101 0.000 0.946 513 F CB 1.505 40.637 39.000 0.220 0.000 1.336 513 F HN 0.389 nan 8.300 nan 0.000 0.457 514 T N 2.017 116.720 114.554 0.249 0.000 2.949 514 T HA 0.476 4.826 4.350 0.001 0.000 0.300 514 T C -1.335 173.520 174.700 0.259 0.000 0.988 514 T CA -0.556 61.593 62.100 0.082 0.000 0.993 514 T CB 1.367 70.282 68.868 0.079 0.000 0.984 514 T HN 0.848 nan 8.240 nan 0.000 0.442 515 R N 2.112 122.736 120.500 0.207 0.000 2.480 515 R HA 0.606 4.947 4.340 0.001 0.000 0.306 515 R C -0.994 175.195 176.300 -0.185 0.000 0.958 515 R CA -0.451 55.664 56.100 0.024 0.000 0.861 515 R CB 1.092 31.411 30.300 0.031 0.000 1.171 515 R HN 0.539 nan 8.270 nan 0.000 0.445 516 T N 4.910 119.290 114.554 -0.290 0.000 2.758 516 T HA 0.431 4.781 4.350 0.001 0.000 0.285 516 T C -0.899 173.519 174.700 -0.470 0.000 0.981 516 T CA -0.172 61.761 62.100 -0.278 0.000 0.965 516 T CB 0.352 69.130 68.868 -0.149 0.000 0.927 516 T HN 0.282 nan 8.240 nan 0.000 0.448 517 F N 2.347 122.024 119.950 -0.455 0.000 2.480 517 F HA 0.642 5.169 4.527 0.001 0.000 0.329 517 F C 0.257 175.716 175.800 -0.570 0.000 1.091 517 F CA -1.160 56.490 58.000 -0.583 0.000 0.972 517 F CB 1.389 39.772 39.000 -1.027 0.000 1.150 517 F HN 0.298 nan 8.300 nan 0.000 0.467 518 I N 2.681 123.181 120.570 -0.117 0.000 2.447 518 I HA 0.661 4.831 4.170 0.001 0.000 0.287 518 I C -0.670 175.416 176.117 -0.053 0.000 1.023 518 I CA -0.573 60.675 61.300 -0.087 0.000 1.083 518 I CB 1.624 39.599 38.000 -0.041 0.000 1.245 518 I HN 0.696 nan 8.210 nan 0.000 0.434 519 A N 5.993 128.786 122.820 -0.045 0.000 2.469 519 A HA 0.902 5.223 4.320 0.001 0.000 0.299 519 A C -0.751 176.826 177.584 -0.012 0.000 1.098 519 A CA -0.599 51.410 52.037 -0.047 0.000 0.737 519 A CB 2.014 20.933 19.000 -0.135 0.000 1.312 519 A HN 0.526 nan 8.150 nan 0.000 0.414 520 V N -1.870 118.043 119.914 -0.001 0.000 2.994 520 V HA 0.775 4.895 4.120 0.001 0.000 0.318 520 V C -2.980 173.122 176.094 0.014 0.000 1.085 520 V CA -2.819 59.492 62.300 0.018 0.000 0.998 520 V CB 1.226 33.075 31.823 0.044 0.000 1.063 520 V HN 0.639 nan 8.190 nan 0.000 0.447 521 P HA 0.356 nan 4.420 nan 0.000 0.265 521 P C -0.590 176.727 177.300 0.029 0.000 1.193 521 P CA 0.504 63.613 63.100 0.015 0.000 0.765 521 P CB 0.525 32.236 31.700 0.019 0.000 0.823 522 A N 2.546 125.381 122.820 0.025 0.000 2.324 522 A HA 0.441 4.761 4.320 0.001 0.000 0.330 522 A C 0.428 178.032 177.584 0.034 0.000 1.165 522 A CA -0.443 51.616 52.037 0.037 0.000 0.813 522 A CB 0.393 19.419 19.000 0.044 0.000 1.197 522 A HN 0.530 nan 8.150 nan 0.000 0.484 523 S N 2.433 118.152 115.700 0.032 0.000 3.806 523 S HA 0.077 4.547 4.470 0.001 0.000 0.218 523 S C 0.561 175.177 174.600 0.027 0.000 1.146 523 S CA 0.330 58.546 58.200 0.026 0.000 1.030 523 S CB -0.960 62.253 63.200 0.021 0.000 1.617 523 S HN 1.003 nan 8.310 nan 0.000 0.487 524 N N 0.518 119.236 118.700 0.029 0.000 2.454 524 N HA -0.141 4.600 4.740 0.001 0.000 0.321 524 N C 0.286 175.814 175.510 0.031 0.000 0.690 524 N CA 0.674 53.743 53.050 0.032 0.000 0.556 524 N CB -0.633 37.880 38.487 0.043 0.000 2.430 524 N HN 1.159 nan 8.380 nan 0.000 1.189 525 S N -1.611 114.109 115.700 0.035 0.000 4.175 525 S HA 0.073 4.544 4.470 0.001 0.000 0.111 525 S C 0.530 175.157 174.600 0.045 0.000 0.994 525 S CA 0.332 58.550 58.200 0.030 0.000 0.926 525 S CB -1.646 61.568 63.200 0.023 0.000 0.707 525 S HN 0.770 nan 8.310 nan 0.000 0.764 526 G N 1.048 109.884 108.800 0.061 0.000 2.641 526 G HA2 0.784 4.745 3.960 0.001 0.000 0.239 526 G HA3 0.784 4.745 3.960 0.001 0.000 0.239 526 G C -0.576 174.337 174.900 0.021 0.000 1.402 526 G CA -1.050 44.100 45.100 0.084 0.000 1.046 526 G HN 0.465 nan 8.290 nan 0.000 0.565 527 L N -1.093 120.124 121.223 -0.010 0.000 2.354 527 L HA 0.522 4.862 4.340 0.001 0.000 0.269 527 L C -0.898 175.926 176.870 -0.076 0.000 1.005 527 L CA -0.853 53.895 54.840 -0.152 0.000 0.819 527 L CB 2.411 44.156 42.059 -0.524 0.000 1.311 527 L HN 0.508 nan 8.230 nan 0.000 0.423 528 C N 4.009 123.278 119.300 -0.053 0.000 2.316 528 C HA 0.545 5.005 4.460 0.001 0.000 0.324 528 C C 0.117 175.111 174.990 0.007 0.000 1.226 528 C CA -0.633 58.400 59.018 0.025 0.000 1.450 528 C CB -0.448 27.350 27.740 0.097 0.000 2.123 528 C HN 0.648 nan 8.230 nan 0.000 0.454 529 I N 6.777 127.325 120.570 -0.036 0.000 2.533 529 I HA 0.117 4.287 4.170 0.001 0.000 0.284 529 I C 1.233 177.442 176.117 0.155 0.000 1.109 529 I CA 0.201 61.490 61.300 -0.017 0.000 1.412 529 I CB 1.109 38.995 38.000 -0.191 0.000 1.396 529 I HN 0.708 nan 8.210 nan 0.000 0.543 530 V N 1.552 121.539 119.914 0.121 0.000 3.379 530 V HA 0.325 4.446 4.120 0.001 0.000 0.249 530 V C 0.400 176.576 176.094 0.136 0.000 1.184 530 V CA 0.235 62.604 62.300 0.115 0.000 1.106 530 V CB -0.387 31.419 31.823 -0.028 0.000 0.826 530 V HN 0.776 nan 8.190 nan 0.000 0.465 531 N N 0.910 119.682 118.700 0.120 0.000 2.260 531 N HA 0.650 5.390 4.740 0.001 0.000 0.293 531 N C -1.924 173.643 175.510 0.095 0.000 1.058 531 N CA -0.306 52.800 53.050 0.095 0.000 0.824 531 N CB 2.332 40.832 38.487 0.022 0.000 1.551 531 N HN 0.325 nan 8.380 nan 0.000 0.475 532 D N 0.686 121.137 120.400 0.085 0.000 2.763 532 D HA 0.153 4.793 4.640 0.001 0.000 0.235 532 D C -1.549 174.721 176.300 -0.051 0.000 1.334 532 D CA -0.323 53.661 54.000 -0.028 0.000 0.950 532 D CB 1.139 42.080 40.800 0.235 0.000 1.433 532 D HN 0.201 nan 8.370 nan 0.000 0.580 533 E N 3.831 123.947 120.200 -0.142 0.000 2.185 533 E HA 0.356 4.707 4.350 0.001 0.000 0.261 533 E C -1.476 175.105 176.600 -0.032 0.000 0.879 533 E CA -0.900 55.474 56.400 -0.042 0.000 0.756 533 E CB 1.485 31.168 29.700 -0.029 0.000 1.152 533 E HN 0.491 nan 8.360 nan 0.000 0.416 534 L N 6.151 127.417 121.223 0.072 0.000 2.296 534 L HA 0.515 4.856 4.340 0.001 0.000 0.286 534 L C -1.490 175.523 176.870 0.240 0.000 1.023 534 L CA -0.594 54.329 54.840 0.138 0.000 0.812 534 L CB 0.855 43.001 42.059 0.145 0.000 1.223 534 L HN 0.401 nan 8.230 nan 0.000 0.421 535 F N 6.158 126.184 119.950 0.128 0.000 2.426 535 F HA 0.712 5.239 4.527 0.000 0.000 0.348 535 F C -1.144 174.751 175.800 0.158 0.000 1.124 535 F CA -0.630 57.439 58.000 0.114 0.000 1.008 535 F CB 1.385 40.427 39.000 0.070 0.000 1.139 535 F HN 0.238 nan 8.300 nan 0.000 0.452 536 V N 7.247 126.833 119.914 -0.546 0.000 2.555 536 V HA 0.683 4.804 4.120 0.001 0.000 0.302 536 V C -0.516 175.135 176.094 -0.738 0.000 1.038 536 V CA -0.707 61.315 62.300 -0.463 0.000 0.887 536 V CB 1.811 33.380 31.823 -0.422 0.000 0.991 536 V HN 0.886 nan 8.190 nan 0.000 0.434 537 R N 2.475 122.673 120.500 -0.503 0.000 2.795 537 R HA 0.550 4.891 4.340 0.001 0.000 0.268 537 R C -0.973 175.180 176.300 -0.244 0.000 1.041 537 R CA -1.001 54.882 56.100 -0.362 0.000 0.927 537 R CB 1.588 31.742 30.300 -0.243 0.000 1.235 537 R HN 0.539 nan 8.270 nan 0.000 0.463 538 N N -0.506 118.096 118.700 -0.164 0.000 2.530 538 N HA 0.353 5.094 4.740 0.001 0.000 0.277 538 N C -0.652 174.782 175.510 -0.127 0.000 1.168 538 N CA -0.309 52.654 53.050 -0.146 0.000 0.979 538 N CB 1.468 39.895 38.487 -0.100 0.000 1.141 538 N HN 0.637 nan 8.380 nan 0.000 0.459 539 A N 1.187 123.917 122.820 -0.149 0.000 2.407 539 A HA 0.276 4.597 4.320 0.001 0.000 0.248 539 A C 0.500 178.015 177.584 -0.115 0.000 1.082 539 A CA -0.514 51.442 52.037 -0.135 0.000 0.785 539 A CB 0.137 19.032 19.000 -0.175 0.000 1.020 539 A HN 0.696 nan 8.150 nan 0.000 0.489 540 S N 1.616 117.260 115.700 -0.093 0.000 2.634 540 S HA 0.239 4.710 4.470 0.001 0.000 0.261 540 S C 1.171 175.713 174.600 -0.097 0.000 1.271 540 S CA 0.126 58.280 58.200 -0.077 0.000 0.985 540 S CB 0.893 64.062 63.200 -0.053 0.000 0.968 540 S HN 0.674 nan 8.310 nan 0.000 0.568 541 S N 0.367 116.020 115.700 -0.078 0.000 2.370 541 S HA -0.160 4.310 4.470 0.001 0.000 0.226 541 S C 1.808 176.356 174.600 -0.086 0.000 1.033 541 S CA 1.528 59.678 58.200 -0.083 0.000 1.011 541 S CB -0.649 62.517 63.200 -0.055 0.000 0.852 541 S HN 0.877 nan 8.310 nan 0.000 0.457 542 E N 0.962 121.123 120.200 -0.066 0.000 2.106 542 E HA -0.185 4.166 4.350 0.001 0.000 0.192 542 E C 1.835 178.393 176.600 -0.071 0.000 0.984 542 E CA 1.067 57.434 56.400 -0.055 0.000 0.806 542 E CB -0.035 29.642 29.700 -0.038 0.000 0.750 542 E HN 0.588 nan 8.360 nan 0.000 0.458 543 E N 0.330 120.478 120.200 -0.086 0.000 2.106 543 E HA -0.155 4.195 4.350 0.001 0.000 0.192 543 E C 2.220 178.721 176.600 -0.166 0.000 0.984 543 E CA 1.049 57.390 56.400 -0.098 0.000 0.806 543 E CB -0.039 29.605 29.700 -0.094 0.000 0.750 543 E HN 0.386 nan 8.360 nan 0.000 0.458 544 I N 0.929 121.352 120.570 -0.245 0.000 2.202 544 I HA -0.279 3.892 4.170 0.001 0.000 0.242 544 I C 2.407 178.302 176.117 -0.370 0.000 1.091 544 I CA 1.024 62.041 61.300 -0.472 0.000 1.368 544 I CB -0.141 37.584 38.000 -0.458 0.000 1.058 544 I HN 0.048 nan 8.210 nan 0.000 0.410 545 Q N 0.703 120.397 119.800 -0.177 0.000 2.061 545 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 545 Q C 2.305 178.296 176.000 -0.016 0.000 0.984 545 Q CA 1.778 57.541 55.803 -0.067 0.000 0.846 545 Q CB -0.219 28.495 28.738 -0.040 0.000 0.902 545 Q HN 0.358 nan 8.270 nan 0.000 0.421 546 R N -0.678 119.805 120.500 -0.028 0.000 2.075 546 R HA -0.012 4.329 4.340 0.001 0.000 0.232 546 R C 2.174 178.504 176.300 0.050 0.000 1.126 546 R CA 1.154 57.260 56.100 0.010 0.000 0.963 546 R CB -0.422 29.878 30.300 -0.001 0.000 0.858 546 R HN 0.244 nan 8.270 nan 0.000 0.435 547 A N 0.437 123.277 122.820 0.033 0.000 1.969 547 A HA -0.099 4.221 4.320 0.001 0.000 0.218 547 A C 1.458 179.288 177.584 0.410 0.000 1.169 547 A CA 1.110 53.237 52.037 0.151 0.000 0.635 547 A CB -0.203 18.848 19.000 0.084 0.000 0.810 547 A HN 0.182 nan 8.150 nan 0.000 0.445 548 F N -0.496 119.458 119.950 0.007 0.000 2.746 548 F HA 0.453 4.980 4.527 0.000 0.000 0.297 548 F C 1.498 177.302 175.800 0.007 0.000 1.113 548 F CA -0.766 57.238 58.000 0.007 0.000 1.367 548 F CB -0.938 38.064 39.000 0.004 0.000 1.111 548 F HN 0.157 nan 8.300 nan 0.000 0.590 549 A N 1.651 124.585 122.820 0.190 0.000 2.483 549 A HA 0.434 4.755 4.320 0.001 0.000 0.238 549 A C 0.592 178.220 177.584 0.074 0.000 1.070 549 A CA 0.257 52.357 52.037 0.106 0.000 0.770 549 A CB -0.226 18.817 19.000 0.071 0.000 1.008 549 A HN 0.425 nan 8.150 nan 0.000 0.497 550 M N 1.692 121.322 119.600 0.050 0.000 5.318 550 M HA 0.269 4.749 4.480 0.001 0.000 0.624 550 M C -2.703 173.612 176.300 0.024 0.000 2.360 550 M CA -0.965 54.354 55.300 0.032 0.000 0.348 550 M CB -0.036 32.576 32.600 0.020 0.000 1.458 550 M HN 0.467 nan 8.290 nan 0.000 0.671 551 P HA 0.456 nan 4.420 nan 0.000 0.269 551 P C -0.012 177.297 177.300 0.015 0.000 1.215 551 P CA -0.047 63.065 63.100 0.020 0.000 0.780 551 P CB 0.791 32.504 31.700 0.020 0.000 0.898 552 A N 4.078 126.905 122.820 0.012 0.000 2.466 552 A HA 0.322 4.642 4.320 0.001 0.000 0.238 552 A C -1.569 176.021 177.584 0.010 0.000 1.074 552 A CA -0.862 51.181 52.037 0.010 0.000 0.774 552 A CB -1.227 17.778 19.000 0.008 0.000 1.015 552 A HN 0.559 nan 8.150 nan 0.000 0.498 553 P HA 0.307 nan 4.420 nan 0.000 0.271 553 P C -0.381 176.924 177.300 0.008 0.000 1.218 553 P CA 0.199 63.304 63.100 0.009 0.000 0.780 553 P CB 0.844 32.549 31.700 0.008 0.000 0.901 554 T N -0.455 114.104 114.554 0.008 0.000 2.900 554 T HA 0.622 4.972 4.350 0.001 0.000 0.303 554 T C -2.150 172.555 174.700 0.007 0.000 1.142 554 T CA -1.293 60.812 62.100 0.008 0.000 1.007 554 T CB -0.421 68.451 68.868 0.008 0.000 1.156 554 T HN 0.222 nan 8.240 nan 0.000 0.490 555 P HA 0.000 nan 4.420 nan 0.000 0.216 555 P CA 0.000 63.104 63.100 0.006 0.000 0.800 555 P CB 0.000 31.703 31.700 0.005 0.000 0.726