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 2f2l_1_A DATA FIRST_RESID 354 DATA SEQUENCE DFVERQQWLA QPPQKEIPDL ELPVGLVIAL PTNSENcSTQ AIcVLRVRLL DATA SEQUENCE QTYDIESSQK XDIAYNFLIG GDGNVYVGRG WNKMGAHMNN INYDSQSLSF DATA SEQUENCE AYIGSFKTIQ PSAKQLSVTR LLLERGVKLG KIAPSYRFTA SSKLMPSVTD DATA SEQUENCE FKADALYASF ANWTHWS 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 354 D HA 0.000 nan 4.640 nan 0.000 0.175 354 D C 0.000 176.156 176.300 -0.239 0.000 2.045 354 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 354 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 355 F N 1.416 121.303 119.950 -0.106 0.000 2.436 355 F HA 0.591 5.119 4.527 0.002 0.000 0.340 355 F C 0.209 175.927 175.800 -0.137 0.000 1.113 355 F CA -1.031 56.897 58.000 -0.120 0.000 1.022 355 F CB 2.022 41.002 39.000 -0.034 0.000 1.128 355 F HN -0.311 nan 8.300 nan 0.000 0.466 356 V N 4.368 124.234 119.914 -0.080 0.000 2.333 356 V HA 0.243 4.360 4.120 -0.005 0.000 0.274 356 V C 0.075 176.286 176.094 0.195 0.000 1.028 356 V CA -0.859 61.409 62.300 -0.054 0.000 0.851 356 V CB 0.682 32.279 31.823 -0.377 0.000 1.000 356 V HN 0.577 nan 8.190 nan 0.000 0.456 357 E N 3.674 123.974 120.200 0.167 0.000 2.392 357 E HA 0.235 4.582 4.350 -0.005 0.000 0.259 357 E C 1.129 177.757 176.600 0.047 0.000 1.108 357 E CA -0.286 56.192 56.400 0.131 0.000 0.916 357 E CB 1.008 30.734 29.700 0.042 0.000 0.989 357 E HN 0.427 nan 8.360 nan 0.000 0.432 358 R N 0.782 121.210 120.500 -0.120 0.000 2.113 358 R HA -0.225 4.112 4.340 -0.005 0.000 0.244 358 R C 2.204 178.060 176.300 -0.739 0.000 1.142 358 R CA 1.962 57.645 56.100 -0.695 0.000 0.953 358 R CB -0.193 29.843 30.300 -0.439 0.000 0.860 358 R HN 0.571 nan 8.270 nan 0.000 0.438 359 Q N 0.822 120.422 119.800 -0.334 0.000 2.135 359 Q HA -0.242 4.095 4.340 -0.005 0.000 0.204 359 Q C 1.636 177.552 176.000 -0.141 0.000 0.981 359 Q CA 1.638 57.309 55.803 -0.221 0.000 0.856 359 Q CB -0.389 28.278 28.738 -0.118 0.000 0.902 359 Q HN 0.540 nan 8.270 nan 0.000 0.425 360 Q N 0.178 119.940 119.800 -0.062 0.000 2.297 360 Q HA -0.054 4.283 4.340 -0.005 0.000 0.204 360 Q C 1.500 177.604 176.000 0.173 0.000 0.962 360 Q CA 1.177 57.017 55.803 0.062 0.000 0.879 360 Q CB -0.100 28.706 28.738 0.113 0.000 0.947 360 Q HN 0.741 nan 8.270 nan 0.000 0.462 361 W N -1.220 120.140 121.300 0.099 0.000 3.223 361 W HA 0.386 5.043 4.660 -0.005 0.000 0.389 361 W C -0.416 176.145 176.519 0.070 0.000 1.118 361 W CA -0.853 56.558 57.345 0.110 0.000 1.902 361 W CB 0.118 29.681 29.460 0.172 0.000 1.094 361 W HN 0.002 nan 8.180 nan 0.000 0.666 362 L N 0.873 122.065 121.223 -0.052 0.000 4.089 362 L HA -0.214 4.123 4.340 -0.005 0.000 0.408 362 L C 0.866 177.623 176.870 -0.189 0.000 1.184 362 L CA 0.238 55.038 54.840 -0.068 0.000 0.947 362 L CB -1.970 40.127 42.059 0.064 0.000 2.066 362 L HN 0.269 nan 8.230 nan 0.000 0.851 363 A N 0.549 122.985 122.820 -0.641 0.000 2.567 363 A HA 0.219 4.536 4.320 -0.005 0.000 0.240 363 A C 0.780 178.183 177.584 -0.302 0.000 1.053 363 A CA 0.613 52.182 52.037 -0.781 0.000 0.755 363 A CB 0.041 18.215 19.000 -1.377 0.000 0.978 363 A HN 0.521 nan 8.150 nan 0.000 0.507 364 Q N 2.916 122.642 119.800 -0.123 0.000 2.337 364 Q HA 0.228 4.565 4.340 -0.005 0.000 0.270 364 Q C -2.043 173.914 176.000 -0.071 0.000 1.002 364 Q CA -1.579 54.190 55.803 -0.056 0.000 0.888 364 Q CB 0.586 29.331 28.738 0.013 0.000 1.222 364 Q HN 0.572 nan 8.270 nan 0.000 0.400 365 P HA 0.130 nan 4.420 nan 0.000 0.271 365 P C -2.539 174.746 177.300 -0.024 0.000 1.218 365 P CA -1.119 61.949 63.100 -0.053 0.000 0.780 365 P CB -0.106 31.568 31.700 -0.044 0.000 0.901 366 P HA 0.010 nan 4.420 nan 0.000 0.266 366 P C 1.311 178.609 177.300 -0.003 0.000 1.193 366 P CA 0.173 63.272 63.100 -0.001 0.000 0.770 366 P CB 0.298 31.998 31.700 -0.000 0.000 0.836 367 Q N 1.017 120.817 119.800 0.001 0.000 2.079 367 Q HA -0.072 4.265 4.340 -0.005 0.000 0.200 367 Q C 0.374 176.373 176.000 -0.002 0.000 0.974 367 Q CA 1.649 57.452 55.803 -0.001 0.000 0.840 367 Q CB 0.063 28.800 28.738 -0.001 0.000 0.898 367 Q HN 0.483 nan 8.270 nan 0.000 0.430 368 K N 0.166 120.565 120.400 -0.001 0.000 2.466 368 K HA 0.334 4.651 4.320 -0.005 0.000 0.277 368 K C -0.715 175.885 176.600 0.001 0.000 1.039 368 K CA -0.587 55.699 56.287 -0.001 0.000 0.904 368 K CB 0.873 33.372 32.500 -0.001 0.000 1.506 368 K HN -0.045 nan 8.250 nan 0.000 0.441 369 E N 0.922 121.123 120.200 0.002 0.000 2.442 369 E HA 0.099 4.446 4.350 -0.005 0.000 0.262 369 E C -0.252 176.352 176.600 0.007 0.000 1.004 369 E CA 0.359 56.761 56.400 0.004 0.000 0.928 369 E CB 0.396 30.099 29.700 0.005 0.000 0.937 369 E HN 0.230 nan 8.360 nan 0.000 0.446 370 I N 4.065 124.641 120.570 0.010 0.000 2.441 370 I HA 0.274 4.441 4.170 -0.005 0.000 0.295 370 I C -2.179 173.950 176.117 0.020 0.000 0.994 370 I CA -2.545 58.764 61.300 0.015 0.000 1.144 370 I CB 1.643 39.653 38.000 0.016 0.000 1.314 370 I HN 0.276 nan 8.210 nan 0.000 0.445 371 P HA 0.126 nan 4.420 nan 0.000 0.275 371 P C -1.218 176.104 177.300 0.036 0.000 1.228 371 P CA -0.365 62.750 63.100 0.026 0.000 0.786 371 P CB 0.466 32.181 31.700 0.024 0.000 0.927 372 D N 1.386 121.809 120.400 0.038 0.000 2.372 372 D HA 0.136 4.773 4.640 -0.005 0.000 0.243 372 D C 0.485 176.819 176.300 0.057 0.000 1.121 372 D CA -0.009 54.021 54.000 0.049 0.000 0.898 372 D CB 0.579 41.406 40.800 0.044 0.000 1.202 372 D HN 0.231 nan 8.370 nan 0.000 0.428 373 L N 1.985 123.254 121.223 0.075 0.000 2.426 373 L HA 0.029 4.366 4.340 -0.005 0.000 0.271 373 L C 1.025 177.936 176.870 0.069 0.000 1.169 373 L CA -0.311 54.578 54.840 0.082 0.000 0.836 373 L CB 0.445 42.572 42.059 0.113 0.000 1.112 373 L HN 0.120 nan 8.230 nan 0.000 0.465 374 E N 4.530 124.766 120.200 0.060 0.000 2.257 374 E HA 0.285 4.632 4.350 -0.005 0.000 0.278 374 E C -0.554 176.081 176.600 0.058 0.000 1.049 374 E CA 0.061 56.491 56.400 0.050 0.000 0.876 374 E CB 0.847 30.571 29.700 0.040 0.000 1.035 374 E HN 0.363 nan 8.360 nan 0.000 0.419 375 L N 4.389 125.643 121.223 0.052 0.000 2.334 375 L HA 0.484 4.821 4.340 -0.005 0.000 0.270 375 L C -1.730 175.160 176.870 0.033 0.000 1.018 375 L CA -1.993 52.877 54.840 0.050 0.000 0.811 375 L CB 1.027 43.115 42.059 0.049 0.000 1.271 375 L HN 0.339 nan 8.230 nan 0.000 0.443 376 P HA 0.222 nan 4.420 nan 0.000 0.276 376 P C -0.830 176.503 177.300 0.055 0.000 1.244 376 P CA -0.417 62.703 63.100 0.032 0.000 0.801 376 P CB 1.389 33.098 31.700 0.015 0.000 1.006 377 V N -1.634 118.323 119.914 0.071 0.000 2.686 377 V HA 0.608 4.725 4.120 -0.005 0.000 0.295 377 V C 1.154 177.302 176.094 0.091 0.000 1.057 377 V CA 0.249 62.601 62.300 0.086 0.000 1.012 377 V CB 0.694 32.581 31.823 0.106 0.000 1.006 377 V HN 0.728 nan 8.190 nan 0.000 0.477 378 G N 2.669 111.532 108.800 0.104 0.000 3.088 378 G HA2 0.376 4.333 3.960 -0.005 0.000 0.217 378 G HA3 0.376 4.333 3.960 -0.005 0.000 0.217 378 G C -0.220 174.775 174.900 0.158 0.000 1.159 378 G CA 0.233 45.412 45.100 0.132 0.000 0.760 378 G HN 0.727 nan 8.290 nan 0.000 0.550 379 L N 0.857 122.159 121.223 0.131 0.000 2.438 379 L HA 0.692 5.029 4.340 -0.005 0.000 0.270 379 L C -1.256 175.654 176.870 0.068 0.000 0.972 379 L CA -0.925 53.987 54.840 0.120 0.000 0.831 379 L CB 2.477 44.605 42.059 0.116 0.000 1.273 379 L HN -0.162 nan 8.230 nan 0.000 0.405 380 V N 6.131 126.077 119.914 0.053 0.000 2.540 380 V HA 0.561 4.678 4.120 -0.005 0.000 0.302 380 V C -0.222 175.897 176.094 0.042 0.000 1.035 380 V CA -0.436 61.805 62.300 -0.097 0.000 0.873 380 V CB 1.804 33.380 31.823 -0.413 0.000 0.992 380 V HN 0.608 nan 8.190 nan 0.000 0.428 381 I N 3.653 124.182 120.570 -0.068 0.000 2.406 381 I HA 0.722 4.889 4.170 -0.005 0.000 0.290 381 I C 0.361 176.507 176.117 0.048 0.000 0.999 381 I CA -0.533 60.733 61.300 -0.057 0.000 1.124 381 I CB 1.924 39.865 38.000 -0.100 0.000 1.289 381 I HN 0.694 nan 8.210 nan 0.000 0.441 382 A N 7.469 130.358 122.820 0.115 0.000 2.306 382 A HA 0.912 5.229 4.320 -0.005 0.000 0.314 382 A C -0.859 176.917 177.584 0.320 0.000 1.164 382 A CA -0.251 51.997 52.037 0.353 0.000 0.822 382 A CB 0.578 19.797 19.000 0.365 0.000 1.130 382 A HN 0.596 nan 8.150 nan 0.000 0.496 383 L N 2.785 124.216 121.223 0.345 0.000 2.424 383 L HA 0.593 4.930 4.340 -0.005 0.000 0.258 383 L C -2.531 174.492 176.870 0.256 0.000 0.995 383 L CA -1.557 53.442 54.840 0.265 0.000 0.821 383 L CB 2.576 44.732 42.059 0.162 0.000 1.383 383 L HN 0.471 nan 8.230 nan 0.000 0.410 384 P HA 0.223 nan 4.420 nan 0.000 0.284 384 P C 0.128 177.533 177.300 0.174 0.000 1.258 384 P CA -0.436 62.831 63.100 0.278 0.000 0.824 384 P CB 1.357 33.228 31.700 0.285 0.000 1.038 385 T N -2.667 111.958 114.554 0.120 0.000 3.067 385 T HA -0.032 4.315 4.350 -0.005 0.000 0.261 385 T C 0.747 175.472 174.700 0.041 0.000 1.110 385 T CA 0.094 62.224 62.100 0.049 0.000 1.113 385 T CB -1.007 67.848 68.868 -0.022 0.000 0.917 385 T HN 0.440 nan 8.240 nan 0.000 0.499 386 N N 1.961 120.672 118.700 0.017 0.000 2.708 386 N HA -0.157 4.580 4.740 -0.005 0.000 0.249 386 N C -0.009 175.437 175.510 -0.106 0.000 1.097 386 N CA 1.138 54.157 53.050 -0.051 0.000 0.710 386 N CB -1.715 36.763 38.487 -0.015 0.000 1.032 386 N HN 0.893 nan 8.380 nan 0.000 0.551 387 S N -1.372 114.260 115.700 -0.113 0.000 2.722 387 S HA 0.502 4.969 4.470 -0.005 0.000 0.292 387 S C 0.226 174.737 174.600 -0.148 0.000 1.135 387 S CA -0.880 57.242 58.200 -0.130 0.000 1.003 387 S CB 2.173 65.304 63.200 -0.116 0.000 1.067 387 S HN 0.162 nan 8.310 nan 0.000 0.546 388 E N 1.360 121.482 120.200 -0.131 0.000 2.459 388 E HA 0.036 4.383 4.350 -0.005 0.000 0.264 388 E C 0.547 177.065 176.600 -0.136 0.000 1.055 388 E CA 0.017 56.338 56.400 -0.132 0.000 0.957 388 E CB 0.297 29.938 29.700 -0.099 0.000 0.952 388 E HN 0.693 nan 8.360 nan 0.000 0.448 389 N N 1.312 119.928 118.700 -0.140 0.000 2.443 389 N HA 0.290 5.027 4.740 -0.005 0.000 0.294 389 N C -0.786 174.679 175.510 -0.075 0.000 1.289 389 N CA -0.591 52.395 53.050 -0.106 0.000 0.966 389 N CB 0.396 38.818 38.487 -0.108 0.000 1.122 389 N HN 0.564 nan 8.380 nan 0.000 0.569 390 c N -3.678 114.893 118.600 -0.047 0.000 3.171 390 c HA 0.733 5.300 4.570 -0.005 0.000 0.336 390 c C 0.517 174.600 174.090 -0.011 0.000 1.198 390 c CA -0.231 56.071 56.329 -0.044 0.000 1.319 390 c CB 0.848 43.308 42.510 -0.084 0.000 1.682 390 c HN 0.853 nan 8.230 nan 0.000 0.497 391 S N -0.287 115.412 115.700 -0.003 0.000 2.666 391 S HA 0.435 4.902 4.470 -0.005 0.000 0.239 391 S C 0.250 174.864 174.600 0.023 0.000 1.031 391 S CA 0.570 58.778 58.200 0.014 0.000 1.015 391 S CB -0.136 63.069 63.200 0.009 0.000 0.981 391 S HN 1.721 nan 8.310 nan 0.000 0.547 392 T N -1.799 112.771 114.554 0.025 0.000 2.903 392 T HA 0.467 4.814 4.350 -0.005 0.000 0.299 392 T C 0.497 175.237 174.700 0.067 0.000 1.093 392 T CA -0.605 61.520 62.100 0.041 0.000 1.002 392 T CB 1.906 70.792 68.868 0.031 0.000 1.127 392 T HN -0.003 nan 8.240 nan 0.000 0.488 393 Q N 0.935 120.795 119.800 0.101 0.000 2.112 393 Q HA -0.156 4.181 4.340 -0.005 0.000 0.206 393 Q C 2.314 178.396 176.000 0.136 0.000 0.987 393 Q CA 2.226 58.133 55.803 0.173 0.000 0.858 393 Q CB -0.705 28.123 28.738 0.149 0.000 0.905 393 Q HN 0.912 nan 8.270 nan 0.000 0.420 394 A N 0.538 123.409 122.820 0.085 0.000 1.902 394 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 394 A C 1.901 179.507 177.584 0.036 0.000 1.181 394 A CA 1.386 53.463 52.037 0.067 0.000 0.623 394 A CB -0.468 18.561 19.000 0.049 0.000 0.818 394 A HN 0.473 nan 8.150 nan 0.000 0.443 395 I N -0.483 120.094 120.570 0.012 0.000 2.406 395 I HA -0.153 4.014 4.170 -0.005 0.000 0.249 395 I C 2.519 178.591 176.117 -0.076 0.000 1.122 395 I CA 0.606 61.893 61.300 -0.022 0.000 1.431 395 I CB -1.762 36.224 38.000 -0.023 0.000 1.087 395 I HN 0.344 nan 8.210 nan 0.000 0.424 396 c N 0.455 118.992 118.600 -0.105 0.000 2.413 396 c HA -0.113 4.454 4.570 -0.005 0.000 0.276 396 c C 3.026 176.875 174.090 -0.401 0.000 1.248 396 c CA 0.491 56.634 56.329 -0.310 0.000 1.742 396 c CB -0.857 41.410 42.510 -0.404 0.000 2.017 396 c HN 0.314 nan 8.230 nan 0.000 0.481 397 V N 0.729 120.554 119.914 -0.148 0.000 2.332 397 V HA -0.223 3.894 4.120 -0.005 0.000 0.248 397 V C 2.382 178.467 176.094 -0.015 0.000 1.055 397 V CA 2.097 64.399 62.300 0.002 0.000 1.038 397 V CB -0.718 31.221 31.823 0.194 0.000 0.651 397 V HN 0.521 nan 8.190 nan 0.000 0.450 398 L N 0.136 121.347 121.223 -0.019 0.000 2.012 398 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 398 L C 2.666 179.501 176.870 -0.059 0.000 1.073 398 L CA 1.967 56.800 54.840 -0.012 0.000 0.748 398 L CB -0.738 41.313 42.059 -0.013 0.000 0.891 398 L HN 0.190 nan 8.230 nan 0.000 0.431 399 R N -0.675 119.749 120.500 -0.127 0.000 2.083 399 R HA -0.086 4.251 4.340 -0.005 0.000 0.237 399 R C 2.226 178.408 176.300 -0.196 0.000 1.137 399 R CA 1.683 57.689 56.100 -0.156 0.000 0.951 399 R CB -1.412 28.770 30.300 -0.197 0.000 0.851 399 R HN 0.362 nan 8.270 nan 0.000 0.434 400 V N 1.289 121.003 119.914 -0.334 0.000 2.358 400 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 400 V C 2.540 178.432 176.094 -0.336 0.000 1.047 400 V CA 1.739 63.735 62.300 -0.507 0.000 1.035 400 V CB -0.512 30.723 31.823 -0.981 0.000 0.658 400 V HN 0.152 nan 8.190 nan 0.000 0.452 401 R N 0.515 120.985 120.500 -0.050 0.000 2.075 401 R HA -0.037 4.300 4.340 -0.005 0.000 0.232 401 R C 2.022 178.410 176.300 0.147 0.000 1.126 401 R CA 1.636 57.884 56.100 0.245 0.000 0.963 401 R CB -0.807 29.675 30.300 0.303 0.000 0.858 401 R HN 0.488 nan 8.270 nan 0.000 0.435 402 L N -0.149 121.114 121.223 0.065 0.000 2.093 402 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 402 L C 2.286 179.211 176.870 0.091 0.000 1.085 402 L CA 0.993 55.875 54.840 0.069 0.000 0.755 402 L CB -0.465 41.613 42.059 0.032 0.000 0.904 402 L HN 0.184 nan 8.230 nan 0.000 0.435 403 L N -0.412 120.838 121.223 0.045 0.000 2.083 403 L HA -0.256 4.081 4.340 -0.005 0.000 0.209 403 L C 2.772 179.736 176.870 0.157 0.000 1.083 403 L CA 1.280 56.176 54.840 0.093 0.000 0.752 403 L CB -0.437 41.647 42.059 0.042 0.000 0.899 403 L HN 0.377 nan 8.230 nan 0.000 0.433 404 Q N -0.514 119.366 119.800 0.133 0.000 2.050 404 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 404 Q C 2.088 178.185 176.000 0.162 0.000 0.980 404 Q CA 2.267 58.183 55.803 0.189 0.000 0.840 404 Q CB -0.023 28.926 28.738 0.352 0.000 0.898 404 Q HN 0.415 nan 8.270 nan 0.000 0.424 405 T N 0.126 114.775 114.554 0.157 0.000 2.684 405 T HA -0.219 4.128 4.350 -0.005 0.000 0.267 405 T C 1.371 176.135 174.700 0.107 0.000 1.036 405 T CA 1.584 63.755 62.100 0.118 0.000 1.148 405 T CB -0.564 68.370 68.868 0.111 0.000 0.863 405 T HN 0.444 nan 8.240 nan 0.000 0.436 406 Y N 2.146 122.470 120.300 0.041 0.000 2.128 406 Y HA -0.208 4.339 4.550 -0.006 0.000 0.284 406 Y C 2.136 178.054 175.900 0.029 0.000 1.154 406 Y CA 1.719 59.839 58.100 0.033 0.000 1.149 406 Y CB -0.379 38.102 38.460 0.035 0.000 0.976 406 Y HN 0.155 nan 8.280 nan 0.000 0.505 407 D N 0.094 120.582 120.400 0.147 0.000 2.117 407 D HA -0.187 4.450 4.640 -0.005 0.000 0.197 407 D C 2.248 178.525 176.300 -0.038 0.000 0.987 407 D CA 1.906 55.934 54.000 0.047 0.000 0.829 407 D CB -0.302 40.535 40.800 0.063 0.000 0.961 407 D HN 0.465 nan 8.370 nan 0.000 0.460 408 I N 0.600 121.164 120.570 -0.010 0.000 2.277 408 I HA -0.155 4.012 4.170 -0.005 0.000 0.243 408 I C 2.103 178.185 176.117 -0.059 0.000 1.094 408 I CA 1.051 62.339 61.300 -0.020 0.000 1.393 408 I CB -0.052 37.956 38.000 0.013 0.000 1.078 408 I HN -0.052 nan 8.210 nan 0.000 0.417 409 E N -0.056 120.096 120.200 -0.080 0.000 2.166 409 E HA -0.017 4.330 4.350 -0.005 0.000 0.192 409 E C 2.240 178.745 176.600 -0.159 0.000 0.967 409 E CA 0.759 57.105 56.400 -0.090 0.000 0.840 409 E CB 0.226 29.897 29.700 -0.049 0.000 0.795 409 E HN 0.296 nan 8.360 nan 0.000 0.470 410 S N 0.665 116.176 115.700 -0.314 0.000 2.371 410 S HA -0.003 4.464 4.470 -0.005 0.000 0.219 410 S C 2.054 176.453 174.600 -0.334 0.000 1.040 410 S CA 0.450 58.401 58.200 -0.416 0.000 0.958 410 S CB 0.132 62.818 63.200 -0.857 0.000 0.860 410 S HN 0.031 nan 8.310 nan 0.000 0.487 411 S N 1.152 116.635 115.700 -0.361 0.000 2.561 411 S HA 0.066 4.533 4.470 -0.005 0.000 0.225 411 S C 0.153 174.694 174.600 -0.097 0.000 0.977 411 S CA 0.148 58.244 58.200 -0.173 0.000 0.926 411 S CB -0.093 63.048 63.200 -0.098 0.000 0.769 411 S HN 0.319 nan 8.310 nan 0.000 0.533 412 Q N 0.477 120.218 119.800 -0.098 0.000 2.475 412 Q HA -0.156 4.181 4.340 -0.005 0.000 0.280 412 Q C -0.282 175.695 176.000 -0.038 0.000 1.234 412 Q CA 0.908 56.676 55.803 -0.058 0.000 0.873 412 Q CB -1.360 27.349 28.738 -0.048 0.000 1.256 412 Q HN 0.490 nan 8.270 nan 0.000 0.475 416 I N 1.350 121.980 120.570 0.099 0.000 2.996 416 I HA 0.063 4.230 4.170 -0.005 0.000 0.311 416 I C 1.424 177.497 176.117 -0.073 0.000 1.219 416 I CA 0.761 62.097 61.300 0.059 0.000 1.452 416 I CB 0.833 38.933 38.000 0.166 0.000 1.319 416 I HN 0.548 nan 8.210 nan 0.000 0.564 417 A N 6.822 129.442 122.820 -0.334 0.000 2.168 417 A HA -0.002 4.315 4.320 -0.005 0.000 0.215 417 A C 0.094 177.450 177.584 -0.379 0.000 1.152 417 A CA 0.911 52.674 52.037 -0.458 0.000 0.716 417 A CB -0.328 18.276 19.000 -0.660 0.000 0.794 417 A HN 0.682 nan 8.150 nan 0.000 0.465 418 Y N -1.549 118.809 120.300 0.096 0.000 2.487 418 Y HA 0.407 4.954 4.550 -0.006 0.000 0.337 418 Y C 0.976 176.853 175.900 -0.039 0.000 1.076 418 Y CA -1.194 56.938 58.100 0.052 0.000 1.115 418 Y CB 0.890 39.368 38.460 0.030 0.000 1.235 418 Y HN 0.071 nan 8.280 nan 0.000 0.468 419 N N 0.537 119.285 118.700 0.081 0.000 2.135 419 N HA 0.007 4.744 4.740 -0.005 0.000 0.186 419 N C -1.040 174.067 175.510 -0.673 0.000 1.027 419 N CA 1.219 54.130 53.050 -0.232 0.000 0.849 419 N CB 0.065 38.501 38.487 -0.084 0.000 1.002 419 N HN 0.372 nan 8.380 nan 0.000 0.425 420 F N -0.764 119.191 119.950 0.010 0.000 2.613 420 F HA 0.514 5.036 4.527 -0.008 0.000 0.310 420 F C -1.135 174.574 175.800 -0.151 0.000 1.085 420 F CA -0.994 56.926 58.000 -0.133 0.000 0.945 420 F CB 1.446 40.211 39.000 -0.391 0.000 1.298 420 F HN -0.303 nan 8.300 nan 0.000 0.455 421 L N 3.726 124.951 121.223 0.003 0.000 2.365 421 L HA 0.600 4.937 4.340 -0.005 0.000 0.273 421 L C -0.874 175.903 176.870 -0.155 0.000 1.000 421 L CA -0.398 54.351 54.840 -0.152 0.000 0.819 421 L CB 1.909 43.861 42.059 -0.177 0.000 1.284 421 L HN 0.356 nan 8.230 nan 0.000 0.418 422 I N 1.917 122.293 120.570 -0.323 0.000 2.355 422 I HA 0.481 4.648 4.170 -0.005 0.000 0.288 422 I C 0.555 176.606 176.117 -0.109 0.000 0.999 422 I CA -0.249 60.893 61.300 -0.263 0.000 1.163 422 I CB 1.467 39.164 38.000 -0.505 0.000 1.316 422 I HN 0.677 nan 8.210 nan 0.000 0.454 423 G N 3.163 111.980 108.800 0.028 0.000 2.451 423 G HA2 0.419 4.376 3.960 -0.005 0.000 0.303 423 G HA3 0.419 4.376 3.960 -0.005 0.000 0.303 423 G C 0.958 175.899 174.900 0.068 0.000 1.166 423 G CA -0.323 44.791 45.100 0.022 0.000 0.884 423 G HN 0.785 nan 8.290 nan 0.000 0.514 424 G N 0.434 109.275 108.800 0.068 0.000 2.462 424 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.220 424 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.220 424 G C 1.242 176.177 174.900 0.060 0.000 1.121 424 G CA 1.442 46.589 45.100 0.078 0.000 0.758 424 G HN 0.697 nan 8.290 nan 0.000 0.559 425 D N -0.118 120.319 120.400 0.062 0.000 2.378 425 D HA 0.113 4.750 4.640 -0.005 0.000 0.222 425 D C 1.800 178.126 176.300 0.044 0.000 0.980 425 D CA 0.901 54.936 54.000 0.058 0.000 0.907 425 D CB -0.789 40.061 40.800 0.083 0.000 0.899 425 D HN 0.573 nan 8.370 nan 0.000 0.527 426 G N -0.190 108.635 108.800 0.042 0.000 2.143 426 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.249 426 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.249 426 G C -0.083 174.785 174.900 -0.053 0.000 0.981 426 G CA -0.033 45.069 45.100 0.004 0.000 0.665 426 G HN 0.418 nan 8.290 nan 0.000 0.528 427 N N -0.391 118.291 118.700 -0.031 0.000 2.508 427 N HA 0.527 5.264 4.740 -0.005 0.000 0.285 427 N C 0.088 175.454 175.510 -0.239 0.000 1.144 427 N CA -0.276 52.667 53.050 -0.178 0.000 0.978 427 N CB 1.925 40.272 38.487 -0.234 0.000 1.180 427 N HN 0.061 nan 8.380 nan 0.000 0.484 428 V N 2.789 122.414 119.914 -0.481 0.000 2.364 428 V HA 0.239 4.356 4.120 -0.005 0.000 0.272 428 V C -0.668 175.197 176.094 -0.382 0.000 1.036 428 V CA -0.544 61.470 62.300 -0.477 0.000 0.880 428 V CB -0.317 30.946 31.823 -0.933 0.000 0.991 428 V HN 0.462 nan 8.190 nan 0.000 0.460 429 Y N 3.193 123.442 120.300 -0.086 0.000 2.341 429 Y HA 0.403 4.951 4.550 -0.003 0.000 0.340 429 Y C 0.425 176.417 175.900 0.152 0.000 0.997 429 Y CA -0.660 57.446 58.100 0.009 0.000 1.149 429 Y CB 1.485 39.804 38.460 -0.236 0.000 1.171 429 Y HN 0.393 nan 8.280 nan 0.000 0.494 430 V N 4.761 124.929 119.914 0.423 0.000 2.479 430 V HA 0.185 4.302 4.120 -0.005 0.000 0.281 430 V C 0.736 177.035 176.094 0.341 0.000 1.031 430 V CA 0.551 63.039 62.300 0.313 0.000 1.038 430 V CB 0.425 32.413 31.823 0.276 0.000 0.981 430 V HN 1.078 nan 8.190 nan 0.000 0.478 431 G N 4.550 113.357 108.800 0.012 0.000 3.226 431 G HA2 0.121 4.078 3.960 -0.005 0.000 0.190 431 G HA3 0.121 4.078 3.960 -0.005 0.000 0.190 431 G C 0.982 175.888 174.900 0.009 0.000 1.988 431 G CA -0.366 44.801 45.100 0.112 0.000 0.859 431 G HN 0.561 nan 8.290 nan 0.000 0.631 432 R N 0.430 120.872 120.500 -0.098 0.000 2.275 432 R HA 0.262 4.599 4.340 -0.005 0.000 0.199 432 R C 1.319 177.494 176.300 -0.208 0.000 0.989 432 R CA 0.562 56.605 56.100 -0.095 0.000 1.016 432 R CB -0.231 30.046 30.300 -0.038 0.000 0.918 432 R HN 0.739 nan 8.270 nan 0.000 0.473 433 G N 0.313 108.791 108.800 -0.536 0.000 2.681 433 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.220 433 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.220 433 G C 0.073 174.736 174.900 -0.394 0.000 1.353 433 G CA -0.109 44.583 45.100 -0.681 0.000 0.872 433 G HN 0.392 nan 8.290 nan 0.000 0.557 434 W N -0.134 121.220 121.300 0.090 0.000 2.436 434 W HA 0.084 4.740 4.660 -0.007 0.000 0.284 434 W C 2.414 179.000 176.519 0.113 0.000 1.225 434 W CA 0.812 58.289 57.345 0.220 0.000 1.271 434 W CB 0.011 29.603 29.460 0.219 0.000 1.114 434 W HN 0.433 nan 8.180 nan 0.000 0.559 435 N N -0.646 118.220 118.700 0.276 0.000 2.220 435 N HA 0.029 4.766 4.740 -0.005 0.000 0.195 435 N C 0.076 175.657 175.510 0.120 0.000 1.123 435 N CA 0.605 53.766 53.050 0.186 0.000 0.874 435 N CB 0.145 38.720 38.487 0.147 0.000 0.995 435 N HN -0.099 nan 8.380 nan 0.000 0.498 436 K N 0.782 121.237 120.400 0.091 0.000 2.207 436 K HA 0.285 4.602 4.320 -0.005 0.000 0.255 436 K C -0.123 176.524 176.600 0.078 0.000 0.941 436 K CA -0.498 55.828 56.287 0.065 0.000 0.825 436 K CB 2.278 34.798 32.500 0.034 0.000 1.119 436 K HN 0.013 nan 8.250 nan 0.000 0.430 437 M N 1.926 121.572 119.600 0.077 0.000 2.238 437 M HA 0.098 4.575 4.480 -0.005 0.000 0.350 437 M C 0.539 176.897 176.300 0.097 0.000 1.321 437 M CA 0.346 55.702 55.300 0.093 0.000 1.097 437 M CB 0.461 33.101 32.600 0.066 0.000 1.713 437 M HN 0.734 nan 8.290 nan 0.000 0.455 438 G N 2.632 111.534 108.800 0.169 0.000 2.563 438 G HA2 0.589 4.546 3.960 -0.005 0.000 0.283 438 G HA3 0.589 4.546 3.960 -0.005 0.000 0.283 438 G C -0.347 174.611 174.900 0.097 0.000 1.309 438 G CA -0.131 45.096 45.100 0.212 0.000 1.022 438 G HN 0.913 nan 8.290 nan 0.000 0.501 439 A N -0.943 121.920 122.820 0.072 0.000 2.610 439 A HA 0.323 4.639 4.320 -0.005 0.000 0.290 439 A C 1.178 178.742 177.584 -0.033 0.000 1.001 439 A CA 0.193 52.209 52.037 -0.036 0.000 1.004 439 A CB -0.427 18.558 19.000 -0.025 0.000 1.220 439 A HN 0.759 nan 8.150 nan 0.000 0.507 440 H N -1.177 117.928 119.070 0.059 0.000 2.363 440 H HA 0.041 4.594 4.556 -0.005 0.000 0.301 440 H C 1.137 176.603 175.328 0.231 0.000 1.074 440 H CA 1.289 57.420 56.048 0.139 0.000 1.354 440 H CB -0.352 29.543 29.762 0.221 0.000 1.397 440 H HN 0.415 nan 8.280 nan 0.000 0.516 441 M N 0.807 120.346 119.600 -0.101 0.000 2.502 441 M HA 0.038 4.515 4.480 -0.005 0.000 0.243 441 M C 0.121 176.535 176.300 0.190 0.000 1.130 441 M CA 0.042 55.429 55.300 0.146 0.000 1.055 441 M CB -0.706 31.920 32.600 0.042 0.000 1.457 441 M HN 0.231 nan 8.290 nan 0.000 0.488 442 N N 2.738 121.488 118.700 0.083 0.000 2.721 442 N HA -0.189 4.548 4.740 -0.005 0.000 0.249 442 N C -0.285 175.268 175.510 0.071 0.000 1.072 442 N CA 0.548 53.638 53.050 0.067 0.000 0.710 442 N CB -1.628 36.907 38.487 0.082 0.000 0.993 442 N HN 0.507 nan 8.380 nan 0.000 0.547 443 N N 0.385 119.124 118.700 0.064 0.000 2.542 443 N HA 0.161 4.898 4.740 -0.005 0.000 0.288 443 N C 0.494 176.026 175.510 0.037 0.000 1.115 443 N CA -0.546 52.551 53.050 0.079 0.000 0.924 443 N CB 1.052 39.654 38.487 0.191 0.000 1.526 443 N HN -0.041 nan 8.380 nan 0.000 0.515 444 I N 3.962 124.534 120.570 0.004 0.000 2.361 444 I HA -0.103 4.064 4.170 -0.005 0.000 0.251 444 I C 1.563 177.665 176.117 -0.024 0.000 1.133 444 I CA 1.279 62.573 61.300 -0.010 0.000 1.413 444 I CB -0.168 37.826 38.000 -0.011 0.000 1.073 444 I HN 0.506 nan 8.210 nan 0.000 0.424 445 N N -0.088 118.569 118.700 -0.072 0.000 2.058 445 N HA -0.227 4.510 4.740 -0.005 0.000 0.191 445 N C 1.877 177.307 175.510 -0.133 0.000 1.037 445 N CA 1.822 54.782 53.050 -0.151 0.000 0.848 445 N CB -0.644 37.667 38.487 -0.292 0.000 1.021 445 N HN 0.379 nan 8.380 nan 0.000 0.422 446 Y N 1.703 121.998 120.300 -0.008 0.000 2.153 446 Y HA -0.061 4.485 4.550 -0.006 0.000 0.289 446 Y C 2.154 178.048 175.900 -0.010 0.000 1.127 446 Y CA 0.835 58.933 58.100 -0.003 0.000 1.131 446 Y CB -0.566 37.888 38.460 -0.011 0.000 0.995 446 Y HN 0.027 nan 8.280 nan 0.000 0.505 447 D N -0.691 119.750 120.400 0.068 0.000 2.178 447 D HA -0.142 4.495 4.640 -0.005 0.000 0.201 447 D C 2.157 178.496 176.300 0.065 0.000 0.980 447 D CA 1.697 55.664 54.000 -0.055 0.000 0.842 447 D CB -0.466 40.247 40.800 -0.145 0.000 0.948 447 D HN 0.392 nan 8.370 nan 0.000 0.472 448 S N -0.650 115.083 115.700 0.055 0.000 2.561 448 S HA -0.024 4.443 4.470 -0.005 0.000 0.225 448 S C 1.254 175.902 174.600 0.080 0.000 0.977 448 S CA 0.294 58.529 58.200 0.059 0.000 0.926 448 S CB 0.062 63.279 63.200 0.029 0.000 0.769 448 S HN 0.216 nan 8.310 nan 0.000 0.533 449 Q N 1.115 120.979 119.800 0.106 0.000 2.084 449 Q HA 0.319 4.656 4.340 -0.005 0.000 0.230 449 Q C -0.498 175.591 176.000 0.150 0.000 0.806 449 Q CA -0.226 55.643 55.803 0.110 0.000 1.083 449 Q CB 1.214 30.001 28.738 0.081 0.000 1.208 449 Q HN 0.658 nan 8.270 nan 0.000 0.462 450 S N -0.956 114.857 115.700 0.187 0.000 2.625 450 S HA 0.705 5.172 4.470 -0.005 0.000 0.271 450 S C -1.057 173.663 174.600 0.199 0.000 1.161 450 S CA -0.860 57.457 58.200 0.196 0.000 0.820 450 S CB 1.467 64.824 63.200 0.262 0.000 1.137 450 S HN 0.140 nan 8.310 nan 0.000 0.470 451 L N 1.846 123.132 121.223 0.105 0.000 2.342 451 L HA 0.742 5.079 4.340 -0.005 0.000 0.271 451 L C -0.196 176.583 176.870 -0.152 0.000 1.008 451 L CA -0.707 54.176 54.840 0.071 0.000 0.818 451 L CB 2.386 44.544 42.059 0.165 0.000 1.296 451 L HN 0.976 nan 8.230 nan 0.000 0.427 452 S N 0.821 116.394 115.700 -0.212 0.000 2.454 452 S HA 0.686 5.153 4.470 -0.005 0.000 0.306 452 S C -0.970 173.761 174.600 0.219 0.000 1.100 452 S CA -0.665 57.360 58.200 -0.293 0.000 1.087 452 S CB 1.203 63.970 63.200 -0.722 0.000 1.019 452 S HN 0.227 nan 8.310 nan 0.000 0.480 453 F N 1.643 121.594 119.950 0.001 0.000 2.375 453 F HA 0.684 5.208 4.527 -0.006 0.000 0.361 453 F C 0.536 176.252 175.800 -0.140 0.000 1.117 453 F CA -1.864 56.104 58.000 -0.054 0.000 1.037 453 F CB 1.080 40.079 39.000 -0.002 0.000 1.192 453 F HN 0.891 nan 8.300 nan 0.000 0.452 454 A N 4.262 126.964 122.820 -0.195 0.000 2.301 454 A HA 0.639 4.956 4.320 -0.005 0.000 0.312 454 A C -1.525 175.815 177.584 -0.406 0.000 1.182 454 A CA -0.406 51.388 52.037 -0.405 0.000 0.826 454 A CB 0.207 18.529 19.000 -1.130 0.000 1.134 454 A HN 0.597 nan 8.150 nan 0.000 0.501 455 Y N 2.053 122.306 120.300 -0.078 0.000 2.335 455 Y HA 0.372 4.920 4.550 -0.004 0.000 0.339 455 Y C 0.363 176.348 175.900 0.141 0.000 0.987 455 Y CA -0.206 57.878 58.100 -0.026 0.000 1.140 455 Y CB 1.171 39.477 38.460 -0.257 0.000 1.173 455 Y HN 0.498 nan 8.280 nan 0.000 0.486 456 I N 4.514 125.170 120.570 0.144 0.000 2.494 456 I HA 0.390 4.556 4.170 -0.005 0.000 0.289 456 I C 0.820 177.050 176.117 0.189 0.000 1.106 456 I CA 0.709 62.055 61.300 0.077 0.000 1.369 456 I CB -0.395 37.553 38.000 -0.086 0.000 1.410 456 I HN 0.881 nan 8.210 nan 0.000 0.523 457 G N 4.016 112.829 108.800 0.021 0.000 2.340 457 G HA2 0.079 4.036 3.960 -0.005 0.000 0.282 457 G HA3 0.079 4.036 3.960 -0.005 0.000 0.282 457 G C -1.425 173.112 174.900 -0.605 0.000 1.312 457 G CA -0.680 44.186 45.100 -0.391 0.000 0.942 457 G HN 0.513 nan 8.290 nan 0.000 0.495 458 S N -0.924 114.189 115.700 -0.977 0.000 2.561 458 S HA 0.774 5.241 4.470 -0.005 0.000 0.303 458 S C -1.051 173.024 174.600 -0.874 0.000 1.110 458 S CA -0.544 57.273 58.200 -0.638 0.000 1.034 458 S CB 0.620 63.623 63.200 -0.327 0.000 1.010 458 S HN 0.833 nan 8.310 nan 0.000 0.482 459 F N 3.656 123.541 119.950 -0.110 0.000 2.749 459 F HA 0.426 4.950 4.527 -0.005 0.000 0.380 459 F C 1.349 177.051 175.800 -0.163 0.000 1.365 459 F CA -0.624 57.282 58.000 -0.158 0.000 1.186 459 F CB 0.559 39.419 39.000 -0.234 0.000 1.080 459 F HN 0.458 nan 8.300 nan 0.000 0.513 460 K N -0.066 120.326 120.400 -0.014 0.000 2.031 460 K HA -0.049 4.268 4.320 -0.005 0.000 0.205 460 K C 1.733 178.321 176.600 -0.020 0.000 1.049 460 K CA 2.025 58.305 56.287 -0.013 0.000 0.939 460 K CB -0.144 32.347 32.500 -0.014 0.000 0.717 460 K HN 0.402 nan 8.250 nan 0.000 0.438 461 T N -1.897 112.638 114.554 -0.032 0.000 2.964 461 T HA 0.269 4.616 4.350 -0.005 0.000 0.249 461 T C 1.004 175.685 174.700 -0.031 0.000 1.000 461 T CA -0.358 61.723 62.100 -0.032 0.000 0.992 461 T CB 0.045 68.892 68.868 -0.034 0.000 1.087 461 T HN -0.104 nan 8.240 nan 0.000 0.489 462 I N 2.611 123.161 120.570 -0.033 0.000 2.474 462 I HA 0.244 4.411 4.170 -0.005 0.000 0.287 462 I C 0.265 176.431 176.117 0.080 0.000 1.048 462 I CA -0.612 60.679 61.300 -0.015 0.000 1.383 462 I CB 1.117 39.070 38.000 -0.078 0.000 1.412 462 I HN 0.186 nan 8.210 nan 0.000 0.531 463 Q N 7.119 126.945 119.800 0.043 0.000 2.306 463 Q HA 0.318 4.655 4.340 -0.005 0.000 0.241 463 Q C -2.119 173.938 176.000 0.095 0.000 0.948 463 Q CA -1.742 54.065 55.803 0.007 0.000 0.886 463 Q CB 0.583 29.276 28.738 -0.073 0.000 1.227 463 Q HN 0.369 nan 8.270 nan 0.000 0.457 464 P HA -0.061 nan 4.420 nan 0.000 0.271 464 P C -0.588 176.694 177.300 -0.031 0.000 1.233 464 P CA -0.107 62.936 63.100 -0.096 0.000 0.789 464 P CB 0.580 32.008 31.700 -0.453 0.000 0.951 465 S N -0.264 115.454 115.700 0.031 0.000 2.614 465 S HA 0.354 4.821 4.470 -0.005 0.000 0.265 465 S C 1.471 176.076 174.600 0.010 0.000 1.303 465 S CA -0.059 58.156 58.200 0.025 0.000 1.000 465 S CB 0.518 63.746 63.200 0.047 0.000 0.935 465 S HN 0.541 nan 8.310 nan 0.000 0.551 466 A N 1.661 124.489 122.820 0.013 0.000 2.019 466 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 466 A C 2.156 179.771 177.584 0.051 0.000 1.164 466 A CA 1.159 53.211 52.037 0.026 0.000 0.644 466 A CB -0.602 18.411 19.000 0.021 0.000 0.805 466 A HN 0.846 nan 8.150 nan 0.000 0.449 467 K N -0.008 120.419 120.400 0.045 0.000 2.155 467 K HA -0.103 4.214 4.320 -0.005 0.000 0.203 467 K C 1.773 178.415 176.600 0.070 0.000 1.052 467 K CA 1.244 57.559 56.287 0.047 0.000 0.948 467 K CB -0.544 31.975 32.500 0.032 0.000 0.728 467 K HN 0.639 nan 8.250 nan 0.000 0.448 468 Q N 0.806 120.659 119.800 0.088 0.000 2.084 468 Q HA 0.006 4.343 4.340 -0.005 0.000 0.202 468 Q C 2.309 178.459 176.000 0.250 0.000 0.978 468 Q CA 1.116 57.010 55.803 0.152 0.000 0.844 468 Q CB -0.146 28.689 28.738 0.161 0.000 0.898 468 Q HN 0.277 nan 8.270 nan 0.000 0.426 469 L N -0.011 121.331 121.223 0.198 0.000 2.072 469 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 469 L C 2.617 179.739 176.870 0.420 0.000 1.079 469 L CA 1.204 56.245 54.840 0.335 0.000 0.752 469 L CB -0.570 41.604 42.059 0.192 0.000 0.906 469 L HN 0.241 nan 8.230 nan 0.000 0.436 470 S N -0.774 115.066 115.700 0.232 0.000 2.383 470 S HA -0.162 4.305 4.470 -0.005 0.000 0.227 470 S C 1.942 176.615 174.600 0.122 0.000 1.026 470 S CA 1.125 59.420 58.200 0.158 0.000 0.981 470 S CB -0.814 62.433 63.200 0.079 0.000 0.818 470 S HN 0.205 nan 8.310 nan 0.000 0.472 471 V N 2.242 122.209 119.914 0.089 0.000 2.667 471 V HA -0.116 4.001 4.120 -0.005 0.000 0.252 471 V C 2.360 178.452 176.094 -0.004 0.000 1.065 471 V CA 2.229 64.525 62.300 -0.008 0.000 1.083 471 V CB -1.279 30.489 31.823 -0.093 0.000 0.692 471 V HN 0.641 nan 8.190 nan 0.000 0.468 472 T N 0.208 114.858 114.554 0.159 0.000 2.720 472 T HA -0.223 4.124 4.350 -0.005 0.000 0.268 472 T C 1.940 176.790 174.700 0.250 0.000 1.037 472 T CA 1.917 64.164 62.100 0.246 0.000 1.144 472 T CB -0.248 68.976 68.868 0.594 0.000 0.864 472 T HN 0.522 nan 8.240 nan 0.000 0.444 473 R N 0.355 121.014 120.500 0.265 0.000 2.073 473 R HA -0.019 4.318 4.340 -0.005 0.000 0.234 473 R C 2.307 178.623 176.300 0.026 0.000 1.134 473 R CA 1.012 57.160 56.100 0.081 0.000 0.952 473 R CB -0.490 29.769 30.300 -0.068 0.000 0.850 473 R HN 0.244 nan 8.270 nan 0.000 0.433 474 L N 0.575 121.802 121.223 0.007 0.000 2.083 474 L HA -0.141 4.196 4.340 -0.005 0.000 0.209 474 L C 2.322 179.183 176.870 -0.016 0.000 1.083 474 L CA 1.300 56.132 54.840 -0.014 0.000 0.752 474 L CB -1.169 40.871 42.059 -0.031 0.000 0.899 474 L HN 0.205 nan 8.230 nan 0.000 0.433 475 L N -0.516 120.666 121.223 -0.069 0.000 2.027 475 L HA -0.159 4.177 4.340 -0.005 0.000 0.206 475 L C 2.444 179.358 176.870 0.073 0.000 1.074 475 L CA 1.545 56.321 54.840 -0.106 0.000 0.745 475 L CB -0.496 41.272 42.059 -0.485 0.000 0.898 475 L HN 0.113 nan 8.230 nan 0.000 0.433 476 L N -0.561 120.700 121.223 0.064 0.000 2.042 476 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 476 L C 2.594 179.406 176.870 -0.096 0.000 1.076 476 L CA 1.838 56.655 54.840 -0.038 0.000 0.749 476 L CB -0.706 41.279 42.059 -0.124 0.000 0.893 476 L HN 0.447 nan 8.230 nan 0.000 0.432 477 E N 0.606 120.785 120.200 -0.035 0.000 2.051 477 E HA -0.302 4.045 4.350 -0.005 0.000 0.192 477 E C 2.350 178.914 176.600 -0.060 0.000 0.991 477 E CA 1.370 57.749 56.400 -0.035 0.000 0.799 477 E CB -0.011 29.682 29.700 -0.012 0.000 0.748 477 E HN 0.296 nan 8.360 nan 0.000 0.449 478 R N -0.122 120.362 120.500 -0.027 0.000 2.083 478 R HA -0.140 4.197 4.340 -0.005 0.000 0.237 478 R C 2.420 178.559 176.300 -0.269 0.000 1.137 478 R CA 1.913 57.979 56.100 -0.056 0.000 0.951 478 R CB -0.740 29.630 30.300 0.117 0.000 0.851 478 R HN 0.283 nan 8.270 nan 0.000 0.434 479 G N -0.064 108.535 108.800 -0.335 0.000 2.440 479 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 479 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 479 G C 1.417 176.063 174.900 -0.423 0.000 1.154 479 G CA 0.963 45.639 45.100 -0.705 0.000 0.767 479 G HN 0.253 nan 8.290 nan 0.000 0.552 480 V N 0.849 120.611 119.914 -0.254 0.000 2.295 480 V HA -0.136 3.981 4.120 -0.005 0.000 0.246 480 V C 2.838 178.846 176.094 -0.144 0.000 1.049 480 V CA 1.899 64.105 62.300 -0.156 0.000 1.024 480 V CB -0.285 31.495 31.823 -0.072 0.000 0.648 480 V HN 0.231 nan 8.190 nan 0.000 0.447 481 K N -0.057 120.254 120.400 -0.149 0.000 2.147 481 K HA -0.017 4.300 4.320 -0.005 0.000 0.205 481 K C 1.808 178.312 176.600 -0.161 0.000 1.049 481 K CA 1.156 57.369 56.287 -0.124 0.000 0.936 481 K CB -0.325 32.114 32.500 -0.102 0.000 0.722 481 K HN 0.413 nan 8.250 nan 0.000 0.446 482 L N -0.212 120.854 121.223 -0.261 0.000 2.592 482 L HA 0.103 4.440 4.340 -0.005 0.000 0.227 482 L C 0.984 177.706 176.870 -0.248 0.000 1.127 482 L CA 0.317 54.981 54.840 -0.292 0.000 0.884 482 L CB -0.125 41.641 42.059 -0.489 0.000 1.065 482 L HN 0.327 nan 8.230 nan 0.000 0.457 483 G N 0.163 108.842 108.800 -0.201 0.000 2.143 483 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.248 483 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.248 483 G C 1.022 175.844 174.900 -0.130 0.000 0.991 483 G CA 0.325 45.346 45.100 -0.132 0.000 0.689 483 G HN 0.231 nan 8.290 nan 0.000 0.522 484 K N -0.505 119.763 120.400 -0.220 0.000 2.242 484 K HA 0.345 4.662 4.320 -0.005 0.000 0.200 484 K C 1.229 177.799 176.600 -0.050 0.000 1.050 484 K CA 0.590 56.794 56.287 -0.138 0.000 0.981 484 K CB 0.606 32.932 32.500 -0.290 0.000 0.795 484 K HN 0.550 nan 8.250 nan 0.000 0.477 485 I N 1.203 121.704 120.570 -0.115 0.000 2.433 485 I HA 0.253 4.420 4.170 -0.005 0.000 0.292 485 I C -0.342 175.761 176.117 -0.024 0.000 1.001 485 I CA -1.134 60.116 61.300 -0.084 0.000 1.119 485 I CB 1.925 39.781 38.000 -0.240 0.000 1.289 485 I HN -0.123 nan 8.210 nan 0.000 0.438 486 A N 7.675 130.530 122.820 0.059 0.000 2.477 486 A HA 0.325 4.642 4.320 -0.005 0.000 0.246 486 A C -1.655 176.037 177.584 0.179 0.000 1.078 486 A CA -0.969 51.127 52.037 0.099 0.000 0.770 486 A CB -0.189 18.876 19.000 0.109 0.000 1.011 486 A HN 0.574 nan 8.150 nan 0.000 0.494 487 P HA -0.158 nan 4.420 nan 0.000 0.217 487 P C 1.002 178.449 177.300 0.246 0.000 1.148 487 P CA 2.000 65.207 63.100 0.178 0.000 0.834 487 P CB 0.065 31.830 31.700 0.108 0.000 0.783 488 S N -1.728 114.089 115.700 0.194 0.000 2.582 488 S HA 0.101 4.568 4.470 -0.005 0.000 0.249 488 S C 0.317 175.015 174.600 0.163 0.000 1.072 488 S CA -1.024 57.275 58.200 0.164 0.000 1.115 488 S CB -1.792 61.459 63.200 0.086 0.000 0.790 488 S HN 0.193 nan 8.310 nan 0.000 0.459 489 Y N 0.671 121.069 120.300 0.163 0.000 2.550 489 Y HA 0.443 4.991 4.550 -0.004 0.000 0.343 489 Y C 0.410 176.451 175.900 0.235 0.000 1.245 489 Y CA -1.245 56.925 58.100 0.115 0.000 1.462 489 Y CB 0.465 38.922 38.460 -0.006 0.000 1.340 489 Y HN 0.268 nan 8.280 nan 0.000 0.604 490 R N 3.663 124.305 120.500 0.237 0.000 2.346 490 R HA 0.390 4.727 4.340 -0.005 0.000 0.311 490 R C -1.980 174.517 176.300 0.329 0.000 0.983 490 R CA -0.686 55.516 56.100 0.170 0.000 0.880 490 R CB 0.623 30.955 30.300 0.053 0.000 1.100 490 R HN 0.751 nan 8.270 nan 0.000 0.453 491 F N 3.467 123.488 119.950 0.119 0.000 2.411 491 F HA 0.476 5.001 4.527 -0.003 0.000 0.352 491 F C -0.684 174.874 175.800 -0.404 0.000 1.123 491 F CA -0.280 57.753 58.000 0.055 0.000 1.044 491 F CB 1.734 40.942 39.000 0.346 0.000 1.135 491 F HN 0.570 nan 8.300 nan 0.000 0.461 492 T N 3.746 117.898 114.554 -0.670 0.000 2.812 492 T HA 0.789 5.136 4.350 -0.005 0.000 0.294 492 T C -1.378 172.727 174.700 -0.991 0.000 1.159 492 T CA -0.440 60.885 62.100 -1.291 0.000 1.008 492 T CB 1.306 69.713 68.868 -0.770 0.000 1.289 492 T HN 0.824 nan 8.240 nan 0.000 0.514 493 A N 1.275 123.509 122.820 -0.976 0.000 2.331 493 A HA 0.525 4.842 4.320 -0.005 0.000 0.283 493 A C 1.578 178.789 177.584 -0.622 0.000 1.142 493 A CA 0.312 51.852 52.037 -0.828 0.000 0.812 493 A CB 0.255 18.434 19.000 -1.368 0.000 1.074 493 A HN 1.204 nan 8.150 nan 0.000 0.497 494 S N 1.909 117.315 115.700 -0.491 0.000 2.402 494 S HA -0.235 4.232 4.470 -0.005 0.000 0.233 494 S C 1.836 176.202 174.600 -0.391 0.000 1.030 494 S CA 1.975 59.835 58.200 -0.566 0.000 1.003 494 S CB -0.817 61.853 63.200 -0.882 0.000 0.813 494 S HN 1.445 nan 8.310 nan 0.000 0.477 495 S N 1.983 117.533 115.700 -0.250 0.000 2.428 495 S HA 0.004 4.471 4.470 -0.005 0.000 0.230 495 S C 1.805 176.352 174.600 -0.088 0.000 1.014 495 S CA 0.905 59.104 58.200 -0.003 0.000 0.957 495 S CB -0.468 62.792 63.200 0.100 0.000 0.784 495 S HN 0.694 nan 8.310 nan 0.000 0.499 496 K N 1.316 121.570 120.400 -0.244 0.000 2.097 496 K HA 0.092 4.408 4.320 -0.005 0.000 0.205 496 K C 2.054 178.559 176.600 -0.159 0.000 1.050 496 K CA 1.146 57.313 56.287 -0.199 0.000 0.938 496 K CB -0.354 31.970 32.500 -0.294 0.000 0.718 496 K HN 0.412 nan 8.250 nan 0.000 0.442 497 L N -0.032 121.053 121.223 -0.230 0.000 2.093 497 L HA -0.007 4.330 4.340 -0.005 0.000 0.208 497 L C 1.031 177.858 176.870 -0.073 0.000 1.085 497 L CA 0.812 55.509 54.840 -0.238 0.000 0.755 497 L CB 0.011 41.725 42.059 -0.575 0.000 0.904 497 L HN 0.232 nan 8.230 nan 0.000 0.435 498 M N -0.762 118.845 119.600 0.011 0.000 1.949 498 M HA 0.223 4.700 4.480 -0.005 0.000 0.234 498 M C -1.988 174.401 176.300 0.149 0.000 0.855 498 M CA -1.348 54.035 55.300 0.138 0.000 0.800 498 M CB 1.827 34.595 32.600 0.281 0.000 1.697 498 M HN -0.251 nan 8.290 nan 0.000 0.357 499 P HA -0.143 nan 4.420 nan 0.000 0.219 499 P C 1.269 178.611 177.300 0.069 0.000 1.146 499 P CA 1.332 64.473 63.100 0.069 0.000 0.808 499 P CB 0.133 31.858 31.700 0.041 0.000 0.779 500 S N -1.999 113.735 115.700 0.058 0.000 2.527 500 S HA 0.018 4.485 4.470 -0.005 0.000 0.222 500 S C 0.790 175.392 174.600 0.004 0.000 0.985 500 S CA 0.010 58.229 58.200 0.031 0.000 0.921 500 S CB -0.989 62.225 63.200 0.023 0.000 0.772 500 S HN -0.123 nan 8.310 nan 0.000 0.529 501 V N 3.210 123.120 119.914 -0.006 0.000 2.389 501 V HA 0.177 4.294 4.120 -0.005 0.000 0.264 501 V C 1.290 177.327 176.094 -0.094 0.000 1.049 501 V CA -0.058 62.149 62.300 -0.155 0.000 0.932 501 V CB 0.516 32.042 31.823 -0.495 0.000 1.011 501 V HN 0.418 nan 8.190 nan 0.000 0.475 502 T N 2.280 116.786 114.554 -0.080 0.000 2.867 502 T HA -0.120 4.227 4.350 -0.005 0.000 0.268 502 T C 1.349 176.054 174.700 0.007 0.000 1.057 502 T CA 1.287 63.379 62.100 -0.014 0.000 1.136 502 T CB -0.168 68.690 68.868 -0.015 0.000 0.874 502 T HN 0.694 nan 8.240 nan 0.000 0.466 503 D N 0.579 120.940 120.400 -0.066 0.000 2.348 503 D HA 0.027 4.664 4.640 -0.005 0.000 0.216 503 D C 1.035 177.459 176.300 0.207 0.000 0.970 503 D CA 0.441 54.449 54.000 0.012 0.000 0.889 503 D CB -0.170 40.606 40.800 -0.041 0.000 0.912 503 D HN 0.347 nan 8.370 nan 0.000 0.524 504 F N 0.822 120.852 119.950 0.134 0.000 2.789 504 F HA 0.109 4.633 4.527 -0.005 0.000 0.300 504 F C 1.074 177.027 175.800 0.254 0.000 1.132 504 F CA -0.086 58.026 58.000 0.188 0.000 1.404 504 F CB -0.221 38.864 39.000 0.142 0.000 1.114 504 F HN -0.332 nan 8.300 nan 0.000 0.584 505 K N 1.296 121.905 120.400 0.348 0.000 2.368 505 K HA 0.493 4.810 4.320 -0.005 0.000 0.282 505 K C 0.204 176.929 176.600 0.207 0.000 1.035 505 K CA 0.093 56.552 56.287 0.287 0.000 0.973 505 K CB 0.718 33.318 32.500 0.166 0.000 0.957 505 K HN 0.037 nan 8.250 nan 0.000 0.474 506 A N 3.348 126.261 122.820 0.155 0.000 3.306 506 A HA 0.146 4.463 4.320 -0.005 0.000 0.236 506 A C 0.158 177.582 177.584 -0.267 0.000 1.182 506 A CA -0.550 51.405 52.037 -0.137 0.000 1.024 506 A CB -0.030 18.762 19.000 -0.347 0.000 1.384 506 A HN 0.542 nan 8.150 nan 0.000 0.751 507 D N 1.222 121.613 120.400 -0.015 0.000 2.133 507 D HA -0.170 4.467 4.640 -0.005 0.000 0.195 507 D C 2.141 178.386 176.300 -0.090 0.000 0.997 507 D CA 2.099 56.115 54.000 0.027 0.000 0.840 507 D CB 0.053 40.875 40.800 0.037 0.000 0.947 507 D HN 0.683 nan 8.370 nan 0.000 0.452 508 A N 0.069 122.815 122.820 -0.124 0.000 1.968 508 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 508 A C 2.081 179.472 177.584 -0.321 0.000 1.169 508 A CA 0.710 52.652 52.037 -0.159 0.000 0.638 508 A CB -0.495 18.459 19.000 -0.076 0.000 0.812 508 A HN 0.246 nan 8.150 nan 0.000 0.446 509 L N -1.206 119.747 121.223 -0.451 0.000 2.005 509 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 509 L C 2.256 178.649 176.870 -0.795 0.000 1.072 509 L CA 2.055 56.422 54.840 -0.789 0.000 0.744 509 L CB -0.910 40.562 42.059 -0.978 0.000 0.895 509 L HN 0.437 nan 8.230 nan 0.000 0.433 510 Y N 0.049 120.132 120.300 -0.362 0.000 2.293 510 Y HA 0.026 4.573 4.550 -0.006 0.000 0.291 510 Y C 2.598 178.176 175.900 -0.537 0.000 1.137 510 Y CA 0.654 58.551 58.100 -0.338 0.000 1.202 510 Y CB -1.539 36.940 38.460 0.033 0.000 0.990 510 Y HN 0.302 nan 8.280 nan 0.000 0.537 511 A N -0.464 122.197 122.820 -0.266 0.000 2.019 511 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 511 A C 2.355 179.664 177.584 -0.459 0.000 1.164 511 A CA 1.841 53.709 52.037 -0.283 0.000 0.644 511 A CB -0.873 18.020 19.000 -0.178 0.000 0.805 511 A HN 0.395 nan 8.150 nan 0.000 0.449 512 S N -0.826 114.464 115.700 -0.684 0.000 2.447 512 S HA -0.024 4.443 4.470 -0.005 0.000 0.233 512 S C 0.892 174.848 174.600 -1.075 0.000 1.006 512 S CA 1.000 58.709 58.200 -0.819 0.000 0.957 512 S CB -0.358 62.249 63.200 -0.988 0.000 0.773 512 S HN 0.589 nan 8.310 nan 0.000 0.507 513 F N 0.786 120.064 119.950 -1.120 0.000 2.695 513 F HA 0.497 5.021 4.527 -0.005 0.000 0.303 513 F C 2.010 177.001 175.800 -1.349 0.000 1.091 513 F CA -0.707 56.271 58.000 -1.704 0.000 1.300 513 F CB -0.767 36.901 39.000 -2.221 0.000 1.071 513 F HN 0.108 nan 8.300 nan 0.000 0.578 514 A N 1.366 123.713 122.820 -0.789 0.000 1.978 514 A HA -0.247 4.070 4.320 -0.005 0.000 0.220 514 A C 1.939 179.504 177.584 -0.031 0.000 1.170 514 A CA 2.137 53.930 52.037 -0.407 0.000 0.636 514 A CB -0.827 18.068 19.000 -0.176 0.000 0.810 514 A HN 0.458 nan 8.150 nan 0.000 0.448 515 N N -1.889 116.845 118.700 0.057 0.000 2.322 515 N HA 0.013 4.750 4.740 -0.005 0.000 0.194 515 N C -0.523 175.220 175.510 0.390 0.000 1.126 515 N CA -0.385 52.789 53.050 0.207 0.000 0.845 515 N CB -0.364 38.217 38.487 0.157 0.000 0.976 515 N HN 0.446 nan 8.380 nan 0.000 0.475 516 W N 1.889 123.260 121.300 0.118 0.000 2.218 516 W HA 0.268 4.925 4.660 -0.006 0.000 0.326 516 W C 1.810 178.462 176.519 0.221 0.000 1.276 516 W CA -0.771 56.697 57.345 0.204 0.000 1.210 516 W CB 0.516 30.166 29.460 0.318 0.000 1.143 516 W HN 0.061 nan 8.180 nan 0.000 0.563 517 T N -1.916 112.834 114.554 0.327 0.000 2.788 517 T HA -0.258 4.089 4.350 -0.005 0.000 0.268 517 T C 1.316 176.051 174.700 0.058 0.000 1.044 517 T CA 1.515 63.691 62.100 0.127 0.000 1.139 517 T CB -0.342 68.518 68.868 -0.014 0.000 0.867 517 T HN 0.506 nan 8.240 nan 0.000 0.454 518 H N -1.187 117.998 119.070 0.191 0.000 2.547 518 H HA 0.140 4.693 4.556 -0.004 0.000 0.266 518 H C 0.447 175.910 175.328 0.225 0.000 0.988 518 H CA -0.195 55.881 56.048 0.047 0.000 1.147 518 H CB -0.041 29.549 29.762 -0.287 0.000 1.365 518 H HN 0.512 nan 8.280 nan 0.000 0.589 519 W N 2.371 123.822 121.300 0.253 0.000 2.238 519 W HA 0.182 4.839 4.660 -0.006 0.000 0.321 519 W C -0.725 175.818 176.519 0.040 0.000 1.293 519 W CA 0.226 57.651 57.345 0.134 0.000 1.204 519 W CB 1.003 30.528 29.460 0.109 0.000 1.167 519 W HN -0.096 nan 8.180 nan 0.000 0.553 520 S N 0.000 115.304 115.700 -0.660 0.000 2.498 520 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 520 S CA 0.000 57.888 58.200 -0.521 0.000 1.107 520 S CB 0.000 63.012 63.200 -0.314 0.000 0.593 520 S HN 0.000 nan 8.310 nan 0.000 0.517