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 3epz_1_A DATA FIRST_RESID 350 DATA SEQUENCE GPKCIQCGQY LDDPDLKYGQ HPPDAVDEPQ XLTNEKLSIF DXXXXXXXXX DATA SEQUENCE XALPQHKLTC FSVYCKHGHL CPIDTGLIEK NIELFFSGSA KPIXXXXPXX DATA SEQUENCE XGGVNGKNLG PINEWWITGX XXGEKALIGF STSFAEYILX DPSPEYAPIF DATA SEQUENCE GLXQEKIYIS KIVVEFLQSN SDSTYEDLIN KIETTVPPSG LNLNRFTEDS DATA SEQUENCE LLRHAQFVVE QVESYDEAGD XXXQPIFLTP CXRDLIKLAG VTLGQRRAQA 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 350 G HA2 0.000 nan 3.960 nan 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 350 G C 0.000 175.038 174.900 0.229 0.000 0.946 350 G CA 0.000 45.194 45.100 0.157 0.000 0.502 351 P HA 0.362 nan 4.420 nan 0.000 0.271 351 P C -0.727 176.569 177.300 -0.007 0.000 1.218 351 P CA 0.039 63.172 63.100 0.056 0.000 0.780 351 P CB 1.139 32.859 31.700 0.033 0.000 0.901 352 K N 0.608 120.937 120.400 -0.119 0.000 2.166 352 K HA 0.427 4.747 4.320 -0.000 0.000 0.245 352 K C -0.360 176.163 176.600 -0.130 0.000 0.967 352 K CA -0.802 55.330 56.287 -0.259 0.000 0.863 352 K CB 1.430 33.696 32.500 -0.390 0.000 1.107 352 K HN 0.447 nan 8.250 nan 0.000 0.436 353 C N 3.267 122.496 119.300 -0.119 0.000 2.632 353 C HA 0.202 4.662 4.460 -0.000 0.000 0.415 353 C C 1.859 176.867 174.990 0.029 0.000 1.332 353 C CA -0.578 58.450 59.018 0.017 0.000 1.874 353 C CB -1.321 26.501 27.740 0.137 0.000 2.596 353 C HN 0.933 nan 8.230 nan 0.000 0.590 354 I N 3.231 123.842 120.570 0.068 0.000 3.291 354 I HA -0.022 4.147 4.170 -0.000 0.000 0.279 354 I C 1.694 177.870 176.117 0.099 0.000 1.294 354 I CA 0.921 62.260 61.300 0.065 0.000 1.428 354 I CB -0.420 37.618 38.000 0.064 0.000 1.070 354 I HN 0.667 nan 8.210 nan 0.000 0.478 355 Q N 1.589 121.487 119.800 0.164 0.000 2.084 355 Q HA -0.005 4.334 4.340 -0.000 0.000 0.194 355 Q C 2.388 178.450 176.000 0.103 0.000 0.969 355 Q CA 2.021 57.910 55.803 0.144 0.000 0.829 355 Q CB -0.177 28.673 28.738 0.187 0.000 0.904 355 Q HN 0.822 nan 8.270 nan 0.000 0.464 356 C N -2.314 117.059 119.300 0.122 0.000 3.065 356 C HA 0.654 5.114 4.460 -0.000 0.000 0.285 356 C C 1.553 176.550 174.990 0.013 0.000 1.257 356 C CA 0.168 59.232 59.018 0.078 0.000 1.691 356 C CB -0.016 27.797 27.740 0.121 0.000 2.089 356 C HN 0.633 nan 8.230 nan 0.000 0.630 357 G N 0.880 109.664 108.800 -0.028 0.000 2.148 357 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 357 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 357 G C -0.170 174.598 174.900 -0.221 0.000 0.981 357 G CA 0.407 45.434 45.100 -0.122 0.000 0.670 357 G HN 0.753 nan 8.290 nan 0.000 0.528 358 Q N -0.752 118.940 119.800 -0.181 0.000 2.293 358 Q HA 0.474 4.814 4.340 -0.000 0.000 0.251 358 Q C -0.336 175.497 176.000 -0.278 0.000 0.930 358 Q CA -0.568 55.117 55.803 -0.197 0.000 0.893 358 Q CB 0.691 29.316 28.738 -0.189 0.000 1.215 358 Q HN 0.415 nan 8.270 nan 0.000 0.425 359 Y N 1.872 122.106 120.300 -0.109 0.000 2.436 359 Y HA -0.071 4.479 4.550 -0.000 0.000 0.336 359 Y C 0.950 176.783 175.900 -0.113 0.000 1.049 359 Y CA -0.378 57.671 58.100 -0.085 0.000 1.294 359 Y CB 0.450 38.881 38.460 -0.049 0.000 1.179 359 Y HN 0.619 nan 8.280 nan 0.000 0.520 360 L N 2.183 123.421 121.223 0.025 0.000 2.127 360 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 360 L C 1.345 178.260 176.870 0.075 0.000 1.089 360 L CA 1.549 56.399 54.840 0.017 0.000 0.757 360 L CB -0.474 41.615 42.059 0.049 0.000 0.899 360 L HN 0.658 nan 8.230 nan 0.000 0.434 361 D N -1.314 119.141 120.400 0.092 0.000 2.340 361 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 361 D C 0.445 176.776 176.300 0.051 0.000 1.081 361 D CA 0.009 54.050 54.000 0.070 0.000 0.842 361 D CB -0.010 40.823 40.800 0.056 0.000 0.934 361 D HN 0.248 nan 8.370 nan 0.000 0.511 362 D N 2.084 122.522 120.400 0.063 0.000 2.417 362 D HA -0.012 4.628 4.640 -0.000 0.000 0.250 362 D C -1.197 175.122 176.300 0.031 0.000 1.166 362 D CA -1.322 52.698 54.000 0.034 0.000 0.881 362 D CB 1.907 42.741 40.800 0.056 0.000 1.164 362 D HN -0.004 nan 8.370 nan 0.000 0.467 363 P HA -0.058 nan 4.420 nan 0.000 0.223 363 P C 0.312 177.628 177.300 0.027 0.000 1.151 363 P CA 0.576 63.690 63.100 0.024 0.000 0.787 363 P CB 0.505 32.211 31.700 0.010 0.000 0.788 364 D N -0.478 119.933 120.400 0.018 0.000 2.349 364 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 364 D C 0.812 177.123 176.300 0.018 0.000 1.029 364 D CA -0.011 53.999 54.000 0.016 0.000 0.879 364 D CB -0.287 40.517 40.800 0.006 0.000 0.906 364 D HN 0.148 nan 8.370 nan 0.000 0.528 365 L N 1.619 122.853 121.223 0.018 0.000 2.462 365 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 365 L C 0.048 176.933 176.870 0.025 0.000 1.166 365 L CA 0.369 55.200 54.840 -0.015 0.000 0.880 365 L CB 0.164 42.196 42.059 -0.045 0.000 1.142 365 L HN -0.267 nan 8.230 nan 0.000 0.473 366 K N 5.140 125.536 120.400 -0.008 0.000 2.259 366 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 366 K C -1.449 175.144 176.600 -0.011 0.000 0.936 366 K CA -0.684 55.639 56.287 0.061 0.000 0.810 366 K CB 1.830 34.377 32.500 0.078 0.000 1.143 366 K HN 0.408 nan 8.250 nan 0.000 0.427 367 Y N -0.369 119.976 120.300 0.075 0.000 2.420 367 Y HA 0.320 4.869 4.550 -0.000 0.000 0.334 367 Y C 1.074 176.948 175.900 -0.044 0.000 1.094 367 Y CA -0.478 57.637 58.100 0.024 0.000 1.126 367 Y CB 1.747 40.203 38.460 -0.005 0.000 1.217 367 Y HN 0.727 nan 8.280 nan 0.000 0.462 368 G N 1.885 110.664 108.800 -0.036 0.000 2.442 368 G HA2 0.381 4.341 3.960 -0.000 0.000 0.249 368 G HA3 0.381 4.341 3.960 -0.000 0.000 0.249 368 G C -0.972 173.862 174.900 -0.109 0.000 1.263 368 G CA -0.476 44.526 45.100 -0.164 0.000 0.846 368 G HN 0.605 nan 8.290 nan 0.000 0.555 369 Q N -0.012 119.759 119.800 -0.048 0.000 2.377 369 Q HA 0.492 4.832 4.340 -0.000 0.000 0.271 369 Q C -1.076 174.912 176.000 -0.020 0.000 1.077 369 Q CA -0.879 54.870 55.803 -0.090 0.000 0.820 369 Q CB 2.523 31.219 28.738 -0.071 0.000 1.347 369 Q HN 0.933 nan 8.270 nan 0.000 0.444 370 H N -1.333 117.723 119.070 -0.023 0.000 2.894 370 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 370 H C -2.814 172.510 175.328 -0.007 0.000 1.144 370 H CA -2.310 53.735 56.048 -0.005 0.000 1.180 370 H CB 0.503 30.262 29.762 -0.005 0.000 1.758 370 H HN 0.326 nan 8.280 nan 0.000 0.541 371 P HA 0.062 nan 4.420 nan 0.000 0.268 371 P C -1.934 175.493 177.300 0.212 0.000 1.208 371 P CA -1.337 61.826 63.100 0.104 0.000 0.777 371 P CB 0.605 32.353 31.700 0.080 0.000 0.875 372 P HA -0.158 nan 4.420 nan 0.000 0.222 372 P C 0.732 178.092 177.300 0.100 0.000 1.147 372 P CA 1.351 64.524 63.100 0.121 0.000 0.790 372 P CB 0.003 31.733 31.700 0.050 0.000 0.780 373 D N -0.566 119.878 120.400 0.073 0.000 2.339 373 D HA 0.088 4.727 4.640 -0.000 0.000 0.217 373 D C 0.555 176.864 176.300 0.016 0.000 1.050 373 D CA -0.336 53.686 54.000 0.037 0.000 0.856 373 D CB -0.683 40.135 40.800 0.030 0.000 0.922 373 D HN -0.013 nan 8.370 nan 0.000 0.518 374 A N 0.692 123.524 122.820 0.019 0.000 2.565 374 A HA 0.405 4.725 4.320 -0.000 0.000 0.237 374 A C 0.590 178.107 177.584 -0.112 0.000 1.053 374 A CA 0.073 52.076 52.037 -0.056 0.000 0.755 374 A CB 0.213 19.136 19.000 -0.128 0.000 0.980 374 A HN 0.410 nan 8.150 nan 0.000 0.506 375 V N 0.120 119.982 119.914 -0.088 0.000 3.046 375 V HA 0.582 4.702 4.120 -0.000 0.000 0.316 375 V C -0.041 175.996 176.094 -0.095 0.000 1.104 375 V CA -1.282 60.968 62.300 -0.084 0.000 1.006 375 V CB 1.381 33.178 31.823 -0.044 0.000 1.058 375 V HN 0.768 nan 8.190 nan 0.000 0.440 376 D N 0.862 121.212 120.400 -0.084 0.000 2.406 376 D HA 0.024 4.664 4.640 -0.000 0.000 0.234 376 D C 1.116 177.386 176.300 -0.050 0.000 1.196 376 D CA 0.935 54.893 54.000 -0.070 0.000 0.881 376 D CB 0.950 41.723 40.800 -0.045 0.000 1.205 376 D HN 0.944 nan 8.370 nan 0.000 0.453 377 E N 1.203 121.380 120.200 -0.038 0.000 2.051 377 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 377 E C -0.960 175.655 176.600 0.025 0.000 0.991 377 E CA 0.863 57.273 56.400 0.017 0.000 0.799 377 E CB -0.294 29.449 29.700 0.073 0.000 0.748 377 E HN 0.309 nan 8.360 nan 0.000 0.449 378 P HA -0.126 nan 4.420 nan 0.000 0.216 378 P C 0.363 177.627 177.300 -0.060 0.000 1.153 378 P CA 0.945 64.002 63.100 -0.071 0.000 0.848 378 P CB -0.008 31.657 31.700 -0.058 0.000 0.787 382 T N 0.147 114.684 114.554 -0.028 0.000 2.643 382 T HA -0.117 4.233 4.350 -0.000 0.000 0.264 382 T C 1.496 176.193 174.700 -0.006 0.000 1.045 382 T CA 2.194 64.277 62.100 -0.029 0.000 1.155 382 T CB -0.253 68.591 68.868 -0.040 0.000 0.863 382 T HN 0.366 nan 8.240 nan 0.000 0.420 383 N N 0.617 119.319 118.700 0.002 0.000 2.094 383 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 383 N C 2.033 177.558 175.510 0.025 0.000 1.023 383 N CA 1.216 54.274 53.050 0.013 0.000 0.857 383 N CB -0.115 38.382 38.487 0.017 0.000 1.013 383 N HN 0.526 nan 8.380 nan 0.000 0.426 384 E N 1.415 121.639 120.200 0.040 0.000 2.051 384 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 384 E C 1.750 178.373 176.600 0.039 0.000 0.991 384 E CA 0.937 57.372 56.400 0.058 0.000 0.799 384 E CB 0.210 29.973 29.700 0.106 0.000 0.748 384 E HN 0.125 nan 8.360 nan 0.000 0.449 385 K N -0.042 120.374 120.400 0.026 0.000 2.089 385 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 385 K C 2.353 178.958 176.600 0.010 0.000 1.048 385 K CA 1.492 57.787 56.287 0.013 0.000 0.926 385 K CB -0.903 31.598 32.500 0.000 0.000 0.714 385 K HN 0.285 nan 8.250 nan 0.000 0.448 386 L N 0.027 121.255 121.223 0.009 0.000 2.083 386 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 386 L C 2.559 179.436 176.870 0.011 0.000 1.083 386 L CA 2.547 57.392 54.840 0.007 0.000 0.752 386 L CB -1.433 40.630 42.059 0.006 0.000 0.899 386 L HN 0.150 nan 8.230 nan 0.000 0.433 387 S N -0.488 115.221 115.700 0.016 0.000 2.402 387 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 387 S C 2.171 176.780 174.600 0.014 0.000 1.021 387 S CA 1.779 59.990 58.200 0.018 0.000 0.974 387 S CB -0.586 62.630 63.200 0.026 0.000 0.800 387 S HN 1.035 nan 8.310 nan 0.000 0.484 388 I N -2.557 118.021 120.570 0.013 0.000 3.059 388 I HA 0.289 4.458 4.170 -0.000 0.000 0.270 388 I C 2.279 178.399 176.117 0.006 0.000 1.238 388 I CA 0.833 62.138 61.300 0.008 0.000 1.478 388 I CB -2.397 35.606 38.000 0.006 0.000 1.097 388 I HN 0.445 nan 8.210 nan 0.000 0.455 389 F N 1.169 121.122 119.950 0.006 0.000 2.259 389 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 389 F C 1.364 177.167 175.800 0.004 0.000 1.088 389 F CA 1.249 59.252 58.000 0.004 0.000 1.358 389 F CB -0.903 38.099 39.000 0.003 0.000 1.040 389 F HN 0.359 nan 8.300 nan 0.000 0.505 402 L N 3.116 124.335 121.223 -0.005 0.000 2.495 402 L HA 0.444 4.784 4.340 -0.000 0.000 0.248 402 L C -2.373 174.477 176.870 -0.032 0.000 1.229 402 L CA -1.413 53.427 54.840 0.001 0.000 0.942 402 L CB 1.107 43.182 42.059 0.026 0.000 1.242 402 L HN 0.414 nan 8.230 nan 0.000 0.484 403 P HA 0.296 nan 4.420 nan 0.000 0.278 403 P C -0.753 176.424 177.300 -0.204 0.000 1.266 403 P CA -0.573 62.447 63.100 -0.134 0.000 0.807 403 P CB 1.082 32.679 31.700 -0.172 0.000 1.094 404 Q N -0.147 119.562 119.800 -0.152 0.000 2.396 404 Q HA 0.247 4.587 4.340 -0.000 0.000 0.221 404 Q C -0.476 175.358 176.000 -0.277 0.000 1.025 404 Q CA -0.145 55.591 55.803 -0.112 0.000 0.946 404 Q CB 0.353 29.104 28.738 0.022 0.000 1.224 404 Q HN 0.526 nan 8.270 nan 0.000 0.539 405 H N -1.221 117.807 119.070 -0.070 0.000 2.572 405 H HA 0.268 4.824 4.556 -0.000 0.000 0.359 405 H C -0.864 174.507 175.328 0.071 0.000 1.134 405 H CA -0.698 55.346 56.048 -0.006 0.000 1.187 405 H CB 1.303 31.045 29.762 -0.033 0.000 1.597 405 H HN 0.144 nan 8.280 nan 0.000 0.524 406 K N 1.707 122.228 120.400 0.201 0.000 2.174 406 K HA 0.415 4.735 4.320 -0.000 0.000 0.275 406 K C -0.749 175.982 176.600 0.219 0.000 1.015 406 K CA -0.763 55.623 56.287 0.164 0.000 0.933 406 K CB 1.124 33.695 32.500 0.119 0.000 1.025 406 K HN 0.408 nan 8.250 nan 0.000 0.463 407 L N 1.440 122.763 121.223 0.167 0.000 2.404 407 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 407 L C -0.239 176.746 176.870 0.192 0.000 0.980 407 L CA 0.240 55.190 54.840 0.183 0.000 0.836 407 L CB 2.215 44.369 42.059 0.157 0.000 1.238 407 L HN 0.795 nan 8.230 nan 0.000 0.408 408 T N 2.443 117.116 114.554 0.198 0.000 2.926 408 T HA 0.239 4.589 4.350 -0.000 0.000 0.289 408 T C -0.035 174.741 174.700 0.127 0.000 1.054 408 T CA 0.150 62.361 62.100 0.185 0.000 1.015 408 T CB 1.198 70.132 68.868 0.110 0.000 1.167 408 T HN 0.909 nan 8.240 nan 0.000 0.526 409 C N 3.577 122.875 119.300 -0.004 0.000 3.886 409 C HA -0.157 4.303 4.460 -0.000 0.000 0.295 409 C C 0.100 175.051 174.990 -0.066 0.000 1.411 409 C CA 0.394 59.361 59.018 -0.085 0.000 2.059 409 C CB -3.178 24.554 27.740 -0.014 0.000 1.329 409 C HN 0.625 nan 8.230 nan 0.000 0.670 410 F N 1.280 121.192 119.950 -0.063 0.000 2.378 410 F HA 0.796 5.323 4.527 -0.000 0.000 0.325 410 F C 0.209 175.917 175.800 -0.153 0.000 1.097 410 F CA -0.789 57.157 58.000 -0.090 0.000 1.079 410 F CB 0.630 39.532 39.000 -0.164 0.000 1.240 410 F HN 0.211 nan 8.300 nan 0.000 0.519 411 S N 0.777 116.542 115.700 0.108 0.000 2.569 411 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 411 S C -1.309 173.191 174.600 -0.167 0.000 1.111 411 S CA -0.755 57.345 58.200 -0.167 0.000 0.887 411 S CB 2.082 65.365 63.200 0.139 0.000 1.095 411 S HN 0.607 nan 8.310 nan 0.000 0.476 412 V N 3.387 122.980 119.914 -0.535 0.000 2.588 412 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 412 V C -1.406 174.741 176.094 0.088 0.000 1.042 412 V CA -0.645 61.515 62.300 -0.233 0.000 0.877 412 V CB 1.007 32.709 31.823 -0.201 0.000 0.996 412 V HN 0.934 nan 8.190 nan 0.000 0.425 413 Y N 2.020 122.371 120.300 0.086 0.000 2.638 413 Y HA 0.751 5.301 4.550 -0.000 0.000 0.335 413 Y C 0.201 176.184 175.900 0.138 0.000 1.155 413 Y CA -1.472 56.698 58.100 0.117 0.000 1.046 413 Y CB 0.358 38.876 38.460 0.096 0.000 1.303 413 Y HN 0.776 nan 8.280 nan 0.000 0.460 414 C N 0.947 120.426 119.300 0.299 0.000 2.640 414 C HA 0.330 4.789 4.460 -0.000 0.000 0.330 414 C C 1.763 176.914 174.990 0.267 0.000 1.416 414 C CA 0.044 59.200 59.018 0.230 0.000 2.396 414 C CB 0.637 28.489 27.740 0.187 0.000 2.330 414 C HN 1.177 nan 8.230 nan 0.000 0.704 415 K N 0.090 120.556 120.400 0.110 0.000 2.362 415 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 415 K C 1.023 177.432 176.600 -0.317 0.000 1.046 415 K CA 1.589 57.797 56.287 -0.132 0.000 0.952 415 K CB -0.429 31.958 32.500 -0.189 0.000 0.753 415 K HN 0.845 nan 8.250 nan 0.000 0.466 416 H N -0.115 118.924 119.070 -0.050 0.000 2.529 416 H HA 0.174 4.729 4.556 -0.000 0.000 0.277 416 H C 1.071 176.229 175.328 -0.283 0.000 1.004 416 H CA 0.591 56.526 56.048 -0.188 0.000 1.167 416 H CB 1.039 30.642 29.762 -0.265 0.000 1.445 416 H HN 0.584 nan 8.280 nan 0.000 0.554 417 G N 1.037 109.783 108.800 -0.089 0.000 2.176 417 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.253 417 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.253 417 G C -0.188 174.602 174.900 -0.184 0.000 0.979 417 G CA -0.140 44.869 45.100 -0.152 0.000 0.641 417 G HN 0.572 nan 8.290 nan 0.000 0.530 418 H N 0.261 119.297 119.070 -0.057 0.000 2.899 418 H HA 0.463 5.019 4.556 -0.000 0.000 0.303 418 H C 1.147 176.514 175.328 0.064 0.000 1.042 418 H CA -0.700 55.238 56.048 -0.183 0.000 1.479 418 H CB 0.644 30.322 29.762 -0.141 0.000 1.493 418 H HN 0.232 nan 8.280 nan 0.000 0.534 419 L N 3.731 125.067 121.223 0.188 0.000 2.499 419 L HA -0.004 4.336 4.340 -0.000 0.000 0.273 419 L C -0.163 176.880 176.870 0.288 0.000 1.195 419 L CA 0.201 55.233 54.840 0.320 0.000 0.882 419 L CB 0.119 42.376 42.059 0.329 0.000 1.133 419 L HN 0.688 nan 8.230 nan 0.000 0.483 420 C N 3.907 123.428 119.300 0.368 0.000 2.712 420 C HA 0.513 4.973 4.460 -0.000 0.000 0.308 420 C C -2.220 172.934 174.990 0.273 0.000 1.201 420 C CA -1.391 57.772 59.018 0.242 0.000 1.554 420 C CB 2.254 30.097 27.740 0.172 0.000 2.117 420 C HN 0.520 nan 8.230 nan 0.000 0.480 421 P HA 0.285 nan 4.420 nan 0.000 0.271 421 P C 0.361 177.674 177.300 0.022 0.000 1.218 421 P CA 0.114 63.261 63.100 0.078 0.000 0.780 421 P CB 0.503 32.205 31.700 0.003 0.000 0.901 422 I N 1.182 121.720 120.570 -0.055 0.000 2.761 422 I HA -0.091 4.079 4.170 -0.000 0.000 0.261 422 I C 1.172 176.984 176.117 -0.508 0.000 1.198 422 I CA 1.382 62.480 61.300 -0.336 0.000 1.482 422 I CB -0.227 37.513 38.000 -0.434 0.000 1.100 422 I HN 0.413 nan 8.210 nan 0.000 0.445 423 D N -0.887 119.339 120.400 -0.290 0.000 2.599 423 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 423 D C 0.933 177.269 176.300 0.061 0.000 1.313 423 D CA 0.298 54.227 54.000 -0.118 0.000 0.815 423 D CB -0.257 40.463 40.800 -0.134 0.000 1.077 423 D HN 0.230 nan 8.370 nan 0.000 0.492 424 T N -4.051 110.523 114.554 0.034 0.000 3.134 424 T HA 0.465 4.815 4.350 -0.000 0.000 0.260 424 T C 1.510 176.264 174.700 0.090 0.000 1.027 424 T CA 0.290 62.426 62.100 0.059 0.000 0.913 424 T CB 0.407 69.293 68.868 0.029 0.000 1.046 424 T HN 0.290 nan 8.240 nan 0.000 0.553 425 G N 1.110 109.983 108.800 0.122 0.000 2.176 425 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.232 425 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.232 425 G C 0.690 175.641 174.900 0.085 0.000 0.986 425 G CA 0.173 45.350 45.100 0.129 0.000 0.643 425 G HN 0.499 nan 8.290 nan 0.000 0.522 426 L N 0.151 121.407 121.223 0.054 0.000 1.994 426 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 426 L C 2.939 179.818 176.870 0.016 0.000 1.071 426 L CA 1.923 56.779 54.840 0.027 0.000 0.745 426 L CB -0.517 41.547 42.059 0.009 0.000 0.892 426 L HN 0.391 nan 8.230 nan 0.000 0.431 427 I N -0.159 120.421 120.570 0.016 0.000 2.163 427 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 427 I C 2.360 178.501 176.117 0.039 0.000 1.085 427 I CA 1.379 62.686 61.300 0.012 0.000 1.347 427 I CB -0.298 37.729 38.000 0.045 0.000 1.044 427 I HN 0.222 nan 8.210 nan 0.000 0.408 428 E N 0.721 120.970 120.200 0.081 0.000 2.204 428 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 428 E C 1.818 178.442 176.600 0.039 0.000 0.989 428 E CA 0.824 57.264 56.400 0.067 0.000 0.824 428 E CB -0.156 29.598 29.700 0.091 0.000 0.756 428 E HN 0.340 nan 8.360 nan 0.000 0.477 429 K N 0.334 120.757 120.400 0.037 0.000 2.525 429 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 429 K C 0.100 176.706 176.600 0.010 0.000 1.029 429 K CA 0.291 56.593 56.287 0.024 0.000 1.029 429 K CB -0.006 32.512 32.500 0.029 0.000 0.814 429 K HN 0.014 nan 8.250 nan 0.000 0.503 430 N N 0.512 119.212 118.700 0.000 0.000 2.818 430 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 430 N C -1.059 174.438 175.510 -0.022 0.000 1.108 430 N CA 0.390 53.429 53.050 -0.017 0.000 0.745 430 N CB -0.859 37.620 38.487 -0.013 0.000 1.104 430 N HN 0.047 nan 8.380 nan 0.000 0.557 431 I N 1.345 121.903 120.570 -0.019 0.000 2.395 431 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 431 I C 0.816 176.890 176.117 -0.072 0.000 1.023 431 I CA -0.178 61.109 61.300 -0.021 0.000 1.350 431 I CB 0.943 38.946 38.000 0.004 0.000 1.409 431 I HN 0.158 nan 8.210 nan 0.000 0.507 432 E N 6.519 126.665 120.200 -0.090 0.000 2.257 432 E HA 0.315 4.665 4.350 -0.000 0.000 0.278 432 E C -0.815 175.618 176.600 -0.277 0.000 1.049 432 E CA -0.231 56.020 56.400 -0.247 0.000 0.876 432 E CB 1.023 30.576 29.700 -0.245 0.000 1.035 432 E HN 0.377 nan 8.360 nan 0.000 0.419 433 L N 4.561 125.535 121.223 -0.415 0.000 2.313 433 L HA 0.453 4.792 4.340 -0.000 0.000 0.283 433 L C -0.566 175.973 176.870 -0.551 0.000 1.013 433 L CA -0.620 54.013 54.840 -0.345 0.000 0.816 433 L CB 0.522 42.413 42.059 -0.281 0.000 1.236 433 L HN 0.465 nan 8.230 nan 0.000 0.419 434 F N 2.867 122.606 119.950 -0.352 0.000 2.497 434 F HA 0.661 5.187 4.527 -0.000 0.000 0.331 434 F C 0.107 175.481 175.800 -0.709 0.000 1.060 434 F CA -0.540 57.158 58.000 -0.502 0.000 0.989 434 F CB 1.691 40.388 39.000 -0.504 0.000 1.245 434 F HN 0.279 nan 8.300 nan 0.000 0.486 435 F N -0.951 118.693 119.950 -0.509 0.000 2.685 435 F HA 0.837 5.364 4.527 -0.000 0.000 0.315 435 F C -0.925 174.785 175.800 -0.150 0.000 1.126 435 F CA -1.169 56.578 58.000 -0.422 0.000 0.950 435 F CB 1.583 40.434 39.000 -0.247 0.000 1.360 435 F HN 0.442 nan 8.300 nan 0.000 0.469 436 S N -0.019 115.779 115.700 0.163 0.000 2.607 436 S HA 1.017 5.487 4.470 -0.000 0.000 0.273 436 S C -0.714 174.001 174.600 0.192 0.000 1.148 436 S CA -0.280 57.999 58.200 0.132 0.000 0.833 436 S CB 1.442 64.787 63.200 0.241 0.000 1.130 436 S HN 2.339 nan 8.310 nan 0.000 0.470 437 G N 0.152 109.034 108.800 0.136 0.000 2.343 437 G HA2 0.421 4.381 3.960 -0.000 0.000 0.289 437 G HA3 0.421 4.381 3.960 -0.000 0.000 0.289 437 G C -1.337 173.632 174.900 0.115 0.000 1.295 437 G CA -0.145 45.044 45.100 0.148 0.000 0.869 437 G HN 1.355 nan 8.290 nan 0.000 0.522 438 S N -0.401 115.371 115.700 0.120 0.000 2.422 438 S HA 0.715 5.185 4.470 -0.000 0.000 0.298 438 S C 0.376 175.063 174.600 0.144 0.000 1.118 438 S CA 0.532 58.798 58.200 0.110 0.000 1.083 438 S CB 0.274 63.528 63.200 0.091 0.000 0.971 438 S HN 1.831 nan 8.310 nan 0.000 0.478 439 A N 4.611 127.526 122.820 0.158 0.000 2.312 439 A HA 0.776 5.096 4.320 -0.000 0.000 0.326 439 A C -0.477 177.237 177.584 0.218 0.000 1.172 439 A CA -0.761 51.411 52.037 0.225 0.000 0.821 439 A CB 0.992 20.147 19.000 0.257 0.000 1.166 439 A HN 0.666 nan 8.150 nan 0.000 0.493 440 K N 2.465 123.008 120.400 0.239 0.000 2.427 440 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 440 K C -3.255 173.443 176.600 0.163 0.000 0.931 440 K CA -1.565 54.831 56.287 0.182 0.000 0.793 440 K CB 1.848 34.416 32.500 0.113 0.000 1.211 440 K HN 0.672 nan 8.250 nan 0.000 0.426 441 P HA 0.392 nan 4.420 nan 0.000 0.272 441 P C -0.348 176.899 177.300 -0.089 0.000 1.223 441 P CA -0.354 62.639 63.100 -0.177 0.000 0.784 441 P CB 0.308 31.920 31.700 -0.148 0.000 0.923 452 G N -0.626 108.212 108.800 0.064 0.000 2.522 452 G HA2 0.626 4.586 3.960 -0.000 0.000 0.304 452 G HA3 0.626 4.586 3.960 -0.000 0.000 0.304 452 G C -0.599 174.347 174.900 0.075 0.000 1.210 452 G CA -0.619 44.530 45.100 0.081 0.000 0.960 452 G HN 1.006 nan 8.290 nan 0.000 0.497 453 V N 1.536 121.503 119.914 0.089 0.000 2.398 453 V HA 0.200 4.319 4.120 -0.000 0.000 0.286 453 V C -0.382 175.753 176.094 0.068 0.000 1.026 453 V CA -1.187 61.156 62.300 0.072 0.000 0.868 453 V CB 1.359 33.227 31.823 0.075 0.000 0.982 453 V HN 0.607 nan 8.190 nan 0.000 0.443 454 N N 4.000 122.731 118.700 0.051 0.000 2.427 454 N HA 0.248 4.988 4.740 -0.000 0.000 0.269 454 N C 0.244 175.764 175.510 0.016 0.000 1.235 454 N CA 0.300 53.377 53.050 0.045 0.000 0.934 454 N CB 1.582 40.098 38.487 0.048 0.000 1.121 454 N HN 0.884 nan 8.380 nan 0.000 0.480 455 G N 1.161 109.967 108.800 0.009 0.000 2.432 455 G HA2 0.642 4.602 3.960 -0.000 0.000 0.331 455 G HA3 0.642 4.602 3.960 -0.000 0.000 0.331 455 G C -0.641 174.217 174.900 -0.070 0.000 1.170 455 G CA -0.646 44.425 45.100 -0.048 0.000 0.943 455 G HN 0.548 nan 8.290 nan 0.000 0.483 456 K N -0.688 119.636 120.400 -0.128 0.000 2.512 456 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 456 K C -0.010 176.516 176.600 -0.124 0.000 0.966 456 K CA -0.993 55.231 56.287 -0.105 0.000 0.851 456 K CB 1.530 33.880 32.500 -0.250 0.000 1.395 456 K HN 0.499 nan 8.250 nan 0.000 0.440 457 N N 0.625 119.319 118.700 -0.009 0.000 2.710 457 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 457 N C -0.754 174.686 175.510 -0.118 0.000 1.059 457 N CA 0.382 53.395 53.050 -0.062 0.000 0.720 457 N CB -1.330 37.062 38.487 -0.159 0.000 0.983 457 N HN 0.404 nan 8.380 nan 0.000 0.544 458 L N 0.043 121.014 121.223 -0.420 0.000 2.464 458 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 458 L C 1.640 178.132 176.870 -0.631 0.000 1.199 458 L CA 0.582 55.017 54.840 -0.675 0.000 0.818 458 L CB 0.326 41.568 42.059 -1.362 0.000 1.102 458 L HN 0.419 nan 8.230 nan 0.000 0.473 459 G N 1.549 110.149 108.800 -0.334 0.000 2.482 459 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 459 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 459 G C -2.843 171.972 174.900 -0.143 0.000 1.271 459 G CA -0.640 44.359 45.100 -0.168 0.000 0.944 459 G HN 0.541 nan 8.290 nan 0.000 0.568 460 P HA 0.461 nan 4.420 nan 0.000 0.272 460 P C 0.153 177.296 177.300 -0.262 0.000 1.240 460 P CA -0.257 62.460 63.100 -0.638 0.000 0.791 460 P CB 0.318 31.568 31.700 -0.751 0.000 0.978 461 I N 2.218 122.626 120.570 -0.269 0.000 2.517 461 I HA 0.007 4.176 4.170 -0.000 0.000 0.285 461 I C 1.565 177.595 176.117 -0.145 0.000 1.106 461 I CA 0.078 61.246 61.300 -0.220 0.000 1.402 461 I CB -0.139 37.542 38.000 -0.533 0.000 1.399 461 I HN 0.221 nan 8.210 nan 0.000 0.535 462 N N 4.583 123.258 118.700 -0.042 0.000 2.395 462 N HA 0.022 4.762 4.740 -0.000 0.000 0.175 462 N C 0.202 175.749 175.510 0.062 0.000 1.029 462 N CA 0.639 53.684 53.050 -0.007 0.000 0.897 462 N CB 0.309 38.798 38.487 0.003 0.000 0.991 462 N HN 0.657 nan 8.380 nan 0.000 0.441 463 E N -0.414 119.866 120.200 0.134 0.000 2.363 463 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 463 E C -1.395 175.398 176.600 0.321 0.000 0.953 463 E CA -0.831 55.710 56.400 0.235 0.000 0.778 463 E CB 1.521 31.389 29.700 0.281 0.000 1.220 463 E HN 0.060 nan 8.360 nan 0.000 0.431 464 W N 5.247 126.602 121.300 0.093 0.000 2.647 464 W HA 0.749 5.408 4.660 -0.000 0.000 0.353 464 W C -1.183 175.398 176.519 0.103 0.000 1.080 464 W CA -0.649 56.693 57.345 -0.006 0.000 1.208 464 W CB 0.414 29.928 29.460 0.090 0.000 1.396 464 W HN 0.615 nan 8.180 nan 0.000 0.573 465 W N 1.385 122.744 121.300 0.097 0.000 2.895 465 W HA 0.640 5.299 4.660 -0.000 0.000 0.377 465 W C -2.388 174.127 176.519 -0.008 0.000 1.191 465 W CA -1.244 56.025 57.345 -0.127 0.000 1.179 465 W CB 0.255 29.669 29.460 -0.077 0.000 1.469 465 W HN 0.160 nan 8.180 nan 0.000 0.577 466 I N 1.040 121.816 120.570 0.344 0.000 2.603 466 I HA 0.722 4.892 4.170 -0.000 0.000 0.300 466 I C 0.006 176.346 176.117 0.372 0.000 1.017 466 I CA -0.225 61.216 61.300 0.235 0.000 1.098 466 I CB 2.075 40.063 38.000 -0.020 0.000 1.279 466 I HN 0.465 nan 8.210 nan 0.000 0.437 467 T N 2.779 117.516 114.554 0.305 0.000 2.821 467 T HA 0.798 5.148 4.350 -0.000 0.000 0.306 467 T C -0.589 174.216 174.700 0.175 0.000 1.313 467 T CA -0.385 61.872 62.100 0.263 0.000 1.012 467 T CB 1.411 70.528 68.868 0.415 0.000 1.298 467 T HN 0.761 nan 8.240 nan 0.000 0.502 473 E N -0.604 119.631 120.200 0.059 0.000 3.253 473 E HA -0.338 4.012 4.350 -0.000 0.000 0.284 473 E C 0.419 177.070 176.600 0.085 0.000 0.958 473 E CA 2.247 58.685 56.400 0.064 0.000 0.917 473 E CB -1.923 27.806 29.700 0.050 0.000 1.466 473 E HN 0.950 nan 8.360 nan 0.000 0.455 474 K N -0.571 119.887 120.400 0.096 0.000 2.235 474 K HA 0.715 5.035 4.320 -0.000 0.000 0.266 474 K C -0.178 176.515 176.600 0.154 0.000 0.980 474 K CA 0.141 56.504 56.287 0.127 0.000 0.849 474 K CB 1.585 34.151 32.500 0.111 0.000 1.098 474 K HN 0.669 nan 8.250 nan 0.000 0.445 475 A N 5.802 128.750 122.820 0.213 0.000 2.294 475 A HA 0.345 4.664 4.320 -0.000 0.000 0.316 475 A C -0.702 177.056 177.584 0.289 0.000 1.359 475 A CA -0.696 51.471 52.037 0.216 0.000 0.956 475 A CB 0.087 19.175 19.000 0.147 0.000 1.155 475 A HN 0.550 nan 8.150 nan 0.000 0.544 476 L N 3.537 124.889 121.223 0.216 0.000 2.334 476 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 476 L C 0.360 177.321 176.870 0.153 0.000 1.075 476 L CA -0.361 54.592 54.840 0.189 0.000 0.804 476 L CB 1.024 43.159 42.059 0.126 0.000 1.174 476 L HN 0.499 nan 8.230 nan 0.000 0.438 477 I N 1.863 122.507 120.570 0.124 0.000 2.588 477 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 477 I C 0.816 176.678 176.117 -0.426 0.000 1.119 477 I CA 0.141 61.430 61.300 -0.017 0.000 1.419 477 I CB 0.625 38.660 38.000 0.057 0.000 1.394 477 I HN 0.584 nan 8.210 nan 0.000 0.562 478 G N 5.541 113.852 108.800 -0.815 0.000 2.612 478 G HA2 0.685 4.645 3.960 -0.000 0.000 0.298 478 G HA3 0.685 4.645 3.960 -0.000 0.000 0.298 478 G C -1.522 172.535 174.900 -1.405 0.000 1.336 478 G CA -0.311 43.901 45.100 -1.481 0.000 0.953 478 G HN 0.215 nan 8.290 nan 0.000 0.482 479 F N 0.327 119.776 119.950 -0.835 0.000 2.508 479 F HA 0.668 5.195 4.527 -0.000 0.000 0.325 479 F C 0.469 176.336 175.800 0.112 0.000 1.090 479 F CA -1.578 56.169 58.000 -0.421 0.000 0.945 479 F CB 2.436 41.106 39.000 -0.551 0.000 1.156 479 F HN 0.249 nan 8.300 nan 0.000 0.463 480 S N 0.948 116.956 115.700 0.513 0.000 2.451 480 S HA 0.643 5.113 4.470 -0.000 0.000 0.301 480 S C 0.090 174.881 174.600 0.318 0.000 1.116 480 S CA -0.708 57.792 58.200 0.499 0.000 1.093 480 S CB 1.564 65.049 63.200 0.475 0.000 1.017 480 S HN 0.709 nan 8.310 nan 0.000 0.482 481 T N -0.356 114.400 114.554 0.337 0.000 2.922 481 T HA 0.423 4.773 4.350 -0.000 0.000 0.281 481 T C 1.197 175.921 174.700 0.040 0.000 1.005 481 T CA -0.693 61.516 62.100 0.182 0.000 0.982 481 T CB 0.902 69.941 68.868 0.284 0.000 1.158 481 T HN 0.241 nan 8.240 nan 0.000 0.566 482 S N -0.300 115.273 115.700 -0.211 0.000 2.442 482 S HA 0.048 4.518 4.470 -0.000 0.000 0.236 482 S C 0.863 175.311 174.600 -0.253 0.000 1.007 482 S CA 0.990 58.967 58.200 -0.372 0.000 0.965 482 S CB -0.538 62.223 63.200 -0.730 0.000 0.773 482 S HN 0.633 nan 8.310 nan 0.000 0.504 483 F N 0.323 120.348 119.950 0.125 0.000 2.727 483 F HA 0.601 5.128 4.527 -0.000 0.000 0.302 483 F C 0.745 176.615 175.800 0.116 0.000 1.107 483 F CA -0.515 57.550 58.000 0.108 0.000 1.277 483 F CB 0.027 39.088 39.000 0.101 0.000 1.079 483 F HN 0.077 nan 8.300 nan 0.000 0.594 484 A N -0.446 122.552 122.820 0.297 0.000 2.601 484 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 484 A C -1.183 176.466 177.584 0.108 0.000 1.075 484 A CA -0.756 51.373 52.037 0.153 0.000 0.671 484 A CB 1.046 20.050 19.000 0.006 0.000 1.277 484 A HN 0.061 nan 8.150 nan 0.000 0.417 485 E N -0.315 119.870 120.200 -0.024 0.000 2.212 485 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 485 E C -2.014 174.505 176.600 -0.135 0.000 0.902 485 E CA -0.346 56.137 56.400 0.137 0.000 0.779 485 E CB 2.103 31.993 29.700 0.317 0.000 1.172 485 E HN 0.502 nan 8.360 nan 0.000 0.409 486 Y N 1.727 122.178 120.300 0.252 0.000 2.329 486 Y HA 0.299 4.849 4.550 -0.000 0.000 0.328 486 Y C -0.428 175.377 175.900 -0.158 0.000 0.992 486 Y CA -1.074 57.078 58.100 0.086 0.000 1.151 486 Y CB 1.050 39.534 38.460 0.041 0.000 1.150 486 Y HN 0.324 nan 8.280 nan 0.000 0.450 487 I N 5.075 125.667 120.570 0.038 0.000 2.325 487 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 487 I C 0.322 176.341 176.117 -0.164 0.000 1.019 487 I CA -0.598 60.648 61.300 -0.089 0.000 1.302 487 I CB 0.187 38.215 38.000 0.047 0.000 1.401 487 I HN 0.597 nan 8.210 nan 0.000 0.485 491 P HA 0.071 nan 4.420 nan 0.000 0.272 491 P C 0.236 177.175 177.300 -0.602 0.000 1.223 491 P CA -0.228 62.025 63.100 -1.412 0.000 0.784 491 P CB 0.535 31.767 31.700 -0.780 0.000 0.923 492 S N 2.084 117.514 115.700 -0.450 0.000 2.569 492 S HA 0.076 4.545 4.470 -0.000 0.000 0.274 492 S C -1.613 172.931 174.600 -0.093 0.000 1.353 492 S CA -0.532 57.569 58.200 -0.164 0.000 1.023 492 S CB -0.590 62.575 63.200 -0.058 0.000 0.876 492 S HN 0.301 nan 8.310 nan 0.000 0.540 493 P HA -0.024 nan 4.420 nan 0.000 0.218 493 P C 0.851 178.150 177.300 -0.001 0.000 1.149 493 P CA 1.124 64.208 63.100 -0.027 0.000 0.817 493 P CB -0.057 31.633 31.700 -0.017 0.000 0.785 494 E N -1.865 118.352 120.200 0.027 0.000 2.152 494 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 494 E C 1.704 178.362 176.600 0.096 0.000 0.983 494 E CA 0.919 57.353 56.400 0.058 0.000 0.818 494 E CB -1.061 28.686 29.700 0.077 0.000 0.758 494 E HN 0.335 nan 8.360 nan 0.000 0.467 495 Y N 0.676 120.958 120.300 -0.030 0.000 2.490 495 Y HA 0.226 4.776 4.550 -0.000 0.000 0.285 495 Y C 2.138 178.043 175.900 0.008 0.000 1.117 495 Y CA 0.380 58.476 58.100 -0.006 0.000 1.262 495 Y CB -0.242 38.194 38.460 -0.040 0.000 1.043 495 Y HN 0.039 nan 8.280 nan 0.000 0.553 496 A N 1.121 123.915 122.820 -0.044 0.000 1.917 496 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 496 A C -0.141 177.413 177.584 -0.050 0.000 1.182 496 A CA 2.005 54.023 52.037 -0.031 0.000 0.633 496 A CB -1.840 17.147 19.000 -0.023 0.000 0.819 496 A HN 0.410 nan 8.150 nan 0.000 0.448 497 P HA -0.039 nan 4.420 nan 0.000 0.221 497 P C 1.293 178.509 177.300 -0.141 0.000 1.150 497 P CA 0.707 63.756 63.100 -0.086 0.000 0.800 497 P CB -0.054 31.608 31.700 -0.063 0.000 0.787 498 I N -2.186 118.225 120.570 -0.264 0.000 2.233 498 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 498 I C 2.151 178.088 176.117 -0.300 0.000 1.093 498 I CA 1.016 62.115 61.300 -0.335 0.000 1.380 498 I CB -0.538 37.166 38.000 -0.495 0.000 1.067 498 I HN -0.152 nan 8.210 nan 0.000 0.413 499 F N 1.999 121.596 119.950 -0.590 0.000 2.202 499 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 499 F C 2.255 177.984 175.800 -0.118 0.000 1.082 499 F CA 1.474 59.350 58.000 -0.207 0.000 1.313 499 F CB -0.777 38.227 39.000 0.007 0.000 1.024 499 F HN -0.006 nan 8.300 nan 0.000 0.495 500 G N 0.183 108.931 108.800 -0.086 0.000 2.509 500 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 500 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 500 G C 0.879 175.683 174.900 -0.160 0.000 1.124 500 G CA 0.311 45.328 45.100 -0.138 0.000 0.776 500 G HN 0.278 nan 8.290 nan 0.000 0.547 504 E N 1.749 121.941 120.200 -0.014 0.000 2.051 504 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 504 E C 1.427 177.961 176.600 -0.109 0.000 0.991 504 E CA 2.158 58.599 56.400 0.069 0.000 0.799 504 E CB 0.221 30.027 29.700 0.176 0.000 0.748 504 E HN 0.530 nan 8.360 nan 0.000 0.449 505 K N 1.101 121.214 120.400 -0.479 0.000 2.097 505 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 505 K C 2.250 178.794 176.600 -0.094 0.000 1.049 505 K CA 1.691 57.620 56.287 -0.598 0.000 0.933 505 K CB -0.513 31.280 32.500 -1.178 0.000 0.717 505 K HN 0.288 nan 8.250 nan 0.000 0.442 506 I N -0.785 119.790 120.570 0.008 0.000 2.406 506 I HA -0.127 4.043 4.170 -0.000 0.000 0.249 506 I C 2.130 178.429 176.117 0.304 0.000 1.122 506 I CA 1.161 62.656 61.300 0.324 0.000 1.431 506 I CB -1.450 36.819 38.000 0.448 0.000 1.087 506 I HN 0.081 nan 8.210 nan 0.000 0.424 507 Y N 2.069 122.458 120.300 0.148 0.000 2.163 507 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 507 Y C 2.687 178.541 175.900 -0.076 0.000 1.136 507 Y CA 1.758 59.917 58.100 0.099 0.000 1.147 507 Y CB -0.184 38.339 38.460 0.105 0.000 0.987 507 Y HN -0.023 nan 8.280 nan 0.000 0.509 508 I N -0.538 119.956 120.570 -0.128 0.000 2.151 508 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 508 I C 2.397 178.405 176.117 -0.183 0.000 1.080 508 I CA 1.847 62.975 61.300 -0.287 0.000 1.339 508 I CB -1.377 36.499 38.000 -0.206 0.000 1.039 508 I HN 0.222 nan 8.210 nan 0.000 0.409 509 S N 0.608 116.279 115.700 -0.047 0.000 2.374 509 S HA -0.177 4.292 4.470 -0.000 0.000 0.227 509 S C 1.936 176.433 174.600 -0.171 0.000 1.037 509 S CA 1.252 59.424 58.200 -0.047 0.000 1.024 509 S CB -0.085 63.151 63.200 0.060 0.000 0.861 509 S HN 0.354 nan 8.310 nan 0.000 0.456 510 K N 1.108 121.360 120.400 -0.247 0.000 2.057 510 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 510 K C 1.988 178.415 176.600 -0.289 0.000 1.050 510 K CA 0.816 56.904 56.287 -0.332 0.000 0.935 510 K CB -0.669 31.573 32.500 -0.429 0.000 0.715 510 K HN 0.411 nan 8.250 nan 0.000 0.439 511 I N 0.749 121.113 120.570 -0.344 0.000 2.127 511 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 511 I C 2.321 178.351 176.117 -0.144 0.000 1.075 511 I CA 1.054 62.188 61.300 -0.276 0.000 1.334 511 I CB -0.482 37.292 38.000 -0.376 0.000 1.040 511 I HN -0.156 nan 8.210 nan 0.000 0.405 512 V N 0.643 120.470 119.914 -0.146 0.000 2.255 512 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 512 V C 2.475 178.531 176.094 -0.063 0.000 1.051 512 V CA 1.893 64.156 62.300 -0.062 0.000 1.018 512 V CB -0.577 31.209 31.823 -0.062 0.000 0.641 512 V HN 0.246 nan 8.190 nan 0.000 0.445 513 V N 0.311 120.124 119.914 -0.168 0.000 2.287 513 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 513 V C 2.581 178.520 176.094 -0.259 0.000 1.053 513 V CA 2.361 64.487 62.300 -0.290 0.000 1.027 513 V CB -0.765 30.766 31.823 -0.488 0.000 0.646 513 V HN 0.712 nan 8.190 nan 0.000 0.447 514 E N 0.649 120.737 120.200 -0.187 0.000 2.031 514 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 514 E C 1.967 178.540 176.600 -0.045 0.000 0.994 514 E CA 1.928 58.257 56.400 -0.118 0.000 0.800 514 E CB -0.676 28.983 29.700 -0.069 0.000 0.752 514 E HN 0.491 nan 8.360 nan 0.000 0.447 515 F N 0.611 120.481 119.950 -0.134 0.000 2.171 515 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 515 F C 1.827 177.574 175.800 -0.088 0.000 1.090 515 F CA 1.429 59.368 58.000 -0.100 0.000 1.293 515 F CB -0.061 38.880 39.000 -0.099 0.000 1.013 515 F HN 0.079 nan 8.300 nan 0.000 0.486 516 L N -0.635 120.491 121.223 -0.160 0.000 2.270 516 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 516 L C 2.406 179.160 176.870 -0.194 0.000 1.104 516 L CA 0.723 55.434 54.840 -0.215 0.000 0.804 516 L CB -0.761 41.254 42.059 -0.074 0.000 0.937 516 L HN 0.143 nan 8.230 nan 0.000 0.450 517 Q N -0.117 119.585 119.800 -0.163 0.000 2.096 517 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 517 Q C 2.248 178.163 176.000 -0.141 0.000 0.982 517 Q CA 2.015 57.747 55.803 -0.119 0.000 0.850 517 Q CB 0.027 28.694 28.738 -0.117 0.000 0.901 517 Q HN 0.422 nan 8.270 nan 0.000 0.422 518 S N 0.277 115.861 115.700 -0.194 0.000 2.501 518 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 518 S C 0.316 174.769 174.600 -0.245 0.000 0.997 518 S CA 0.177 58.264 58.200 -0.187 0.000 0.919 518 S CB 0.240 63.344 63.200 -0.159 0.000 0.778 518 S HN 0.306 nan 8.310 nan 0.000 0.523 519 N N 1.198 119.676 118.700 -0.370 0.000 2.762 519 N HA 0.280 5.020 4.740 -0.000 0.000 0.252 519 N C 0.112 175.448 175.510 -0.289 0.000 1.269 519 N CA 0.211 53.029 53.050 -0.387 0.000 0.799 519 N CB 1.308 39.381 38.487 -0.689 0.000 1.173 519 N HN 0.236 nan 8.380 nan 0.000 0.516 520 S N 0.047 115.645 115.700 -0.170 0.000 2.547 520 S HA -0.069 4.400 4.470 -0.000 0.000 0.235 520 S C 1.259 175.810 174.600 -0.081 0.000 0.980 520 S CA 1.579 59.714 58.200 -0.109 0.000 0.941 520 S CB -0.305 62.852 63.200 -0.071 0.000 0.763 520 S HN 0.632 nan 8.310 nan 0.000 0.532 521 D N 0.453 120.801 120.400 -0.087 0.000 2.462 521 D HA 0.527 5.166 4.640 -0.000 0.000 0.221 521 D C 0.359 176.640 176.300 -0.031 0.000 1.173 521 D CA 0.092 54.063 54.000 -0.048 0.000 0.831 521 D CB -0.132 40.646 40.800 -0.037 0.000 1.001 521 D HN 0.358 nan 8.370 nan 0.000 0.499 522 S N 1.183 116.853 115.700 -0.050 0.000 2.549 522 S HA 0.433 4.903 4.470 -0.000 0.000 0.283 522 S C 0.970 175.615 174.600 0.075 0.000 1.320 522 S CA 0.078 58.291 58.200 0.023 0.000 1.058 522 S CB 1.203 64.416 63.200 0.022 0.000 0.882 522 S HN 0.708 nan 8.310 nan 0.000 0.498 523 T N 0.329 114.944 114.554 0.101 0.000 2.881 523 T HA 0.300 4.650 4.350 -0.000 0.000 0.278 523 T C 0.850 175.636 174.700 0.143 0.000 0.982 523 T CA -0.681 61.485 62.100 0.110 0.000 0.989 523 T CB 0.266 69.190 68.868 0.093 0.000 1.058 523 T HN 0.546 nan 8.240 nan 0.000 0.529 524 Y N 1.122 121.438 120.300 0.028 0.000 2.207 524 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 524 Y C 2.874 178.780 175.900 0.010 0.000 1.156 524 Y CA 2.685 60.794 58.100 0.015 0.000 1.182 524 Y CB -0.993 37.466 38.460 -0.002 0.000 0.979 524 Y HN 0.910 nan 8.280 nan 0.000 0.521 525 E N 0.257 120.484 120.200 0.046 0.000 2.077 525 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 525 E C 1.729 178.280 176.600 -0.082 0.000 0.989 525 E CA 1.633 58.014 56.400 -0.032 0.000 0.800 525 E CB -0.951 28.775 29.700 0.045 0.000 0.746 525 E HN 0.631 nan 8.360 nan 0.000 0.452 526 D N -0.150 120.245 120.400 -0.008 0.000 2.149 526 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 526 D C 2.011 178.210 176.300 -0.167 0.000 0.990 526 D CA 1.441 55.456 54.000 0.026 0.000 0.839 526 D CB -0.231 40.698 40.800 0.216 0.000 0.948 526 D HN 0.384 nan 8.370 nan 0.000 0.460 527 L N 0.634 121.748 121.223 -0.183 0.000 2.044 527 L HA -0.088 4.251 4.340 -0.000 0.000 0.205 527 L C 2.005 178.608 176.870 -0.445 0.000 1.075 527 L CA 1.149 55.764 54.840 -0.374 0.000 0.747 527 L CB -0.370 41.584 42.059 -0.175 0.000 0.903 527 L HN -0.099 nan 8.230 nan 0.000 0.435 528 I N 0.355 120.664 120.570 -0.436 0.000 2.226 528 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 528 I C 2.197 178.169 176.117 -0.240 0.000 1.100 528 I CA 1.074 62.160 61.300 -0.356 0.000 1.374 528 I CB -1.694 36.068 38.000 -0.395 0.000 1.057 528 I HN 0.386 nan 8.210 nan 0.000 0.413 529 N N 1.200 119.765 118.700 -0.224 0.000 2.104 529 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 529 N C 1.852 177.239 175.510 -0.206 0.000 1.024 529 N CA 1.272 54.222 53.050 -0.166 0.000 0.853 529 N CB -0.330 38.085 38.487 -0.120 0.000 1.008 529 N HN 0.273 nan 8.380 nan 0.000 0.424 530 K N 1.249 121.421 120.400 -0.380 0.000 2.057 530 K HA 0.081 4.401 4.320 -0.000 0.000 0.207 530 K C 1.974 178.413 176.600 -0.268 0.000 1.049 530 K CA 0.792 56.810 56.287 -0.448 0.000 0.931 530 K CB -0.430 31.424 32.500 -1.077 0.000 0.714 530 K HN 0.144 nan 8.250 nan 0.000 0.440 531 I N 0.675 121.088 120.570 -0.262 0.000 2.202 531 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 531 I C 2.093 178.242 176.117 0.054 0.000 1.091 531 I CA 1.480 62.706 61.300 -0.124 0.000 1.368 531 I CB -0.216 37.684 38.000 -0.167 0.000 1.058 531 I HN 0.286 nan 8.210 nan 0.000 0.410 532 E N -0.011 120.193 120.200 0.005 0.000 2.118 532 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 532 E C 1.962 178.590 176.600 0.047 0.000 0.992 532 E CA 1.945 58.372 56.400 0.045 0.000 0.804 532 E CB -0.122 29.575 29.700 -0.005 0.000 0.741 532 E HN 0.596 nan 8.360 nan 0.000 0.458 533 T N -2.020 112.544 114.554 0.016 0.000 3.081 533 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 533 T C 0.922 175.657 174.700 0.057 0.000 1.100 533 T CA -0.076 62.037 62.100 0.021 0.000 1.038 533 T CB 0.109 68.975 68.868 -0.003 0.000 0.962 533 T HN -0.184 nan 8.240 nan 0.000 0.516 534 T N 3.215 117.833 114.554 0.106 0.000 2.752 534 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 534 T C -0.117 174.717 174.700 0.223 0.000 0.923 534 T CA -0.366 61.836 62.100 0.169 0.000 1.112 534 T CB 0.905 69.884 68.868 0.186 0.000 0.884 534 T HN 0.108 nan 8.240 nan 0.000 0.525 535 V N 8.395 128.402 119.914 0.155 0.000 2.385 535 V HA 0.265 4.384 4.120 -0.000 0.000 0.269 535 V C -1.751 174.445 176.094 0.169 0.000 1.043 535 V CA -2.033 60.328 62.300 0.102 0.000 0.906 535 V CB 0.720 32.573 31.823 0.049 0.000 0.995 535 V HN 0.714 nan 8.190 nan 0.000 0.467 536 P HA 0.218 nan 4.420 nan 0.000 0.271 536 P C -2.578 174.730 177.300 0.013 0.000 1.216 536 P CA -1.468 61.683 63.100 0.085 0.000 0.776 536 P CB 0.136 31.758 31.700 -0.131 0.000 0.881 537 P HA -0.033 nan 4.420 nan 0.000 0.269 537 P C 1.160 178.464 177.300 0.007 0.000 1.209 537 P CA 0.157 63.294 63.100 0.061 0.000 0.776 537 P CB 0.285 32.070 31.700 0.141 0.000 0.876 538 S N 1.454 117.171 115.700 0.028 0.000 2.442 538 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 538 S C 2.160 176.769 174.600 0.015 0.000 1.007 538 S CA 1.113 59.313 58.200 0.000 0.000 0.965 538 S CB -1.537 61.668 63.200 0.008 0.000 0.773 538 S HN 0.600 nan 8.310 nan 0.000 0.504 539 G N 1.959 110.827 108.800 0.112 0.000 2.462 539 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.220 539 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.220 539 G C 1.334 176.201 174.900 -0.055 0.000 1.121 539 G CA 0.787 46.020 45.100 0.221 0.000 0.758 539 G HN 0.557 nan 8.290 nan 0.000 0.559 540 L N -0.289 120.762 121.223 -0.287 0.000 2.376 540 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 540 L C 1.191 177.879 176.870 -0.304 0.000 1.133 540 L CA 0.169 54.702 54.840 -0.512 0.000 0.816 540 L CB -0.428 41.292 42.059 -0.565 0.000 0.933 540 L HN 0.213 nan 8.230 nan 0.000 0.449 541 N N 1.165 119.753 118.700 -0.187 0.000 2.725 541 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 541 N C -0.756 174.670 175.510 -0.140 0.000 1.031 541 N CA 0.653 53.623 53.050 -0.134 0.000 0.720 541 N CB -0.938 37.485 38.487 -0.108 0.000 0.930 541 N HN 0.267 nan 8.380 nan 0.000 0.543 542 L N 0.534 121.656 121.223 -0.169 0.000 2.342 542 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 542 L C 0.720 177.458 176.870 -0.221 0.000 1.008 542 L CA -0.882 53.859 54.840 -0.164 0.000 0.818 542 L CB 1.428 43.394 42.059 -0.155 0.000 1.296 542 L HN 0.017 nan 8.230 nan 0.000 0.427 543 N N 1.659 120.236 118.700 -0.205 0.000 2.444 543 N HA 0.159 4.899 4.740 -0.000 0.000 0.255 543 N C -0.106 175.100 175.510 -0.507 0.000 1.255 543 N CA -0.440 52.464 53.050 -0.245 0.000 0.933 543 N CB 0.679 39.082 38.487 -0.140 0.000 1.143 543 N HN 0.362 nan 8.380 nan 0.000 0.453 544 R N 0.678 120.925 120.500 -0.423 0.000 2.758 544 R HA 0.055 4.395 4.340 -0.000 0.000 0.263 544 R C -0.323 175.676 176.300 -0.503 0.000 1.010 544 R CA 0.446 56.240 56.100 -0.511 0.000 1.114 544 R CB -0.237 29.928 30.300 -0.225 0.000 0.985 544 R HN 0.361 nan 8.270 nan 0.000 0.439 545 F N -0.329 119.637 119.950 0.026 0.000 2.421 545 F HA 0.303 4.830 4.527 -0.000 0.000 0.337 545 F C 1.264 177.066 175.800 0.004 0.000 1.105 545 F CA -0.640 57.376 58.000 0.027 0.000 1.049 545 F CB 1.199 40.224 39.000 0.042 0.000 1.139 545 F HN 0.445 nan 8.300 nan 0.000 0.479 546 T N -2.345 112.324 114.554 0.191 0.000 2.919 546 T HA 0.291 4.641 4.350 -0.000 0.000 0.282 546 T C 0.973 175.721 174.700 0.080 0.000 1.020 546 T CA -0.649 61.508 62.100 0.096 0.000 0.994 546 T CB 1.424 70.327 68.868 0.058 0.000 1.180 546 T HN 0.735 nan 8.240 nan 0.000 0.566 547 E N 0.127 120.348 120.200 0.036 0.000 2.130 547 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 547 E C 1.207 177.836 176.600 0.049 0.000 0.998 547 E CA 1.758 58.172 56.400 0.023 0.000 0.806 547 E CB -0.282 29.438 29.700 0.034 0.000 0.738 547 E HN 0.737 nan 8.360 nan 0.000 0.459 548 D N -0.640 119.789 120.400 0.049 0.000 2.178 548 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 548 D C 1.914 178.230 176.300 0.028 0.000 0.980 548 D CA 1.178 55.197 54.000 0.033 0.000 0.842 548 D CB 0.098 40.913 40.800 0.023 0.000 0.948 548 D HN 0.069 nan 8.370 nan 0.000 0.472 549 S N 0.023 115.775 115.700 0.086 0.000 2.370 549 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 549 S C 1.749 176.422 174.600 0.121 0.000 1.033 549 S CA 0.525 58.813 58.200 0.146 0.000 1.011 549 S CB -0.246 63.135 63.200 0.301 0.000 0.852 549 S HN 0.227 nan 8.310 nan 0.000 0.457 550 L N 1.878 123.144 121.223 0.072 0.000 2.023 550 L HA 0.092 4.431 4.340 -0.000 0.000 0.205 550 L C 2.000 178.916 176.870 0.076 0.000 1.073 550 L CA 1.542 56.424 54.840 0.070 0.000 0.745 550 L CB -0.652 41.417 42.059 0.017 0.000 0.900 550 L HN 0.257 nan 8.230 nan 0.000 0.435 551 L N -0.752 120.504 121.223 0.055 0.000 2.083 551 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 551 L C 2.707 179.567 176.870 -0.017 0.000 1.083 551 L CA 1.318 56.185 54.840 0.046 0.000 0.752 551 L CB -0.561 41.530 42.059 0.053 0.000 0.899 551 L HN 0.273 nan 8.230 nan 0.000 0.433 552 R N -0.824 119.603 120.500 -0.122 0.000 2.237 552 R HA -0.114 4.225 4.340 -0.000 0.000 0.219 552 R C 0.854 176.939 176.300 -0.359 0.000 1.080 552 R CA 0.969 56.903 56.100 -0.276 0.000 0.995 552 R CB 0.005 30.046 30.300 -0.432 0.000 0.875 552 R HN 0.523 nan 8.270 nan 0.000 0.462 553 H N -2.267 116.848 119.070 0.074 0.000 2.662 553 H HA 0.299 4.854 4.556 -0.000 0.000 0.268 553 H C 1.196 176.612 175.328 0.147 0.000 1.152 553 H CA 0.117 56.232 56.048 0.110 0.000 1.072 553 H CB 0.993 30.815 29.762 0.101 0.000 1.660 553 H HN 0.152 nan 8.280 nan 0.000 0.584 554 A N 1.068 123.990 122.820 0.170 0.000 1.903 554 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 554 A C 2.082 179.754 177.584 0.146 0.000 1.191 554 A CA 2.061 54.180 52.037 0.137 0.000 0.638 554 A CB -0.331 18.721 19.000 0.087 0.000 0.823 554 A HN 0.508 nan 8.150 nan 0.000 0.451 555 Q N -2.086 117.807 119.800 0.156 0.000 2.050 555 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 555 Q C 2.010 178.115 176.000 0.174 0.000 0.980 555 Q CA 1.574 57.464 55.803 0.145 0.000 0.840 555 Q CB -0.352 28.466 28.738 0.133 0.000 0.898 555 Q HN 0.727 nan 8.270 nan 0.000 0.424 556 F N 1.179 121.189 119.950 0.099 0.000 2.095 556 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 556 F C 2.051 177.896 175.800 0.075 0.000 1.104 556 F CA 1.230 59.281 58.000 0.086 0.000 1.232 556 F CB -0.245 38.806 39.000 0.085 0.000 0.987 556 F HN -0.188 nan 8.300 nan 0.000 0.475 557 V N 0.583 120.616 119.914 0.198 0.000 2.287 557 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 557 V C 2.641 178.734 176.094 -0.002 0.000 1.053 557 V CA 1.970 64.314 62.300 0.074 0.000 1.027 557 V CB -1.190 30.707 31.823 0.124 0.000 0.646 557 V HN 0.487 nan 8.190 nan 0.000 0.447 558 V N -1.388 118.557 119.914 0.051 0.000 2.427 558 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 558 V C 2.154 178.322 176.094 0.123 0.000 1.051 558 V CA 2.166 64.531 62.300 0.109 0.000 1.048 558 V CB -0.866 31.027 31.823 0.117 0.000 0.666 558 V HN 0.588 nan 8.190 nan 0.000 0.456 559 E N -0.042 120.158 120.200 -0.000 0.000 2.085 559 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 559 E C 2.451 178.961 176.600 -0.150 0.000 0.994 559 E CA 1.794 58.146 56.400 -0.081 0.000 0.801 559 E CB -0.199 29.425 29.700 -0.128 0.000 0.743 559 E HN 0.627 nan 8.360 nan 0.000 0.453 560 Q N 0.020 119.659 119.800 -0.267 0.000 2.119 560 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 560 Q C 2.402 178.369 176.000 -0.056 0.000 0.972 560 Q CA 0.910 56.573 55.803 -0.233 0.000 0.847 560 Q CB -0.179 28.359 28.738 -0.334 0.000 0.903 560 Q HN 0.236 nan 8.270 nan 0.000 0.433 561 V N 1.256 121.180 119.914 0.017 0.000 2.358 561 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 561 V C 2.344 178.553 176.094 0.191 0.000 1.047 561 V CA 1.823 64.200 62.300 0.128 0.000 1.035 561 V CB -0.506 31.419 31.823 0.169 0.000 0.658 561 V HN 0.406 nan 8.190 nan 0.000 0.452 562 E N 0.026 120.302 120.200 0.127 0.000 2.051 562 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 562 E C 2.451 178.972 176.600 -0.130 0.000 0.991 562 E CA 1.581 57.872 56.400 -0.181 0.000 0.799 562 E CB -0.161 29.345 29.700 -0.325 0.000 0.748 562 E HN 0.508 nan 8.360 nan 0.000 0.449 563 S N -0.671 114.989 115.700 -0.066 0.000 2.370 563 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 563 S C 1.853 176.441 174.600 -0.020 0.000 1.033 563 S CA 1.388 59.554 58.200 -0.057 0.000 1.011 563 S CB -0.532 62.636 63.200 -0.053 0.000 0.852 563 S HN 0.522 nan 8.310 nan 0.000 0.457 564 Y N 2.178 122.426 120.300 -0.086 0.000 2.128 564 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 564 Y C 2.137 177.997 175.900 -0.067 0.000 1.154 564 Y CA 2.253 60.310 58.100 -0.071 0.000 1.149 564 Y CB -0.598 37.824 38.460 -0.064 0.000 0.976 564 Y HN 0.280 nan 8.280 nan 0.000 0.505 565 D N -0.011 120.368 120.400 -0.034 0.000 2.097 565 D HA -0.159 4.480 4.640 -0.000 0.000 0.195 565 D C 1.876 178.068 176.300 -0.179 0.000 0.989 565 D CA 1.468 55.398 54.000 -0.117 0.000 0.827 565 D CB -0.169 40.609 40.800 -0.036 0.000 0.966 565 D HN 0.457 nan 8.370 nan 0.000 0.456 566 E N 0.197 120.297 120.200 -0.166 0.000 2.409 566 E HA -0.031 4.318 4.350 -0.000 0.000 0.198 566 E C 1.665 178.178 176.600 -0.146 0.000 1.024 566 E CA 0.189 56.498 56.400 -0.152 0.000 0.861 566 E CB 0.169 29.783 29.700 -0.144 0.000 0.788 566 E HN 0.220 nan 8.360 nan 0.000 0.521 567 A N 0.459 123.168 122.820 -0.184 0.000 1.924 567 A HA 0.322 4.642 4.320 -0.000 0.000 0.211 567 A C 1.526 178.996 177.584 -0.190 0.000 1.198 567 A CA 1.176 53.109 52.037 -0.173 0.000 0.657 567 A CB 0.040 18.937 19.000 -0.171 0.000 0.852 567 A HN 0.279 nan 8.150 nan 0.000 0.454 568 G N -1.812 106.827 108.800 -0.270 0.000 3.259 568 G HA2 0.521 4.481 3.960 -0.000 0.000 0.178 568 G HA3 0.521 4.481 3.960 -0.000 0.000 0.178 568 G C -1.543 173.241 174.900 -0.193 0.000 1.129 568 G CA 0.554 45.515 45.100 -0.232 0.000 0.816 568 G HN 0.241 nan 8.290 nan 0.000 0.634 574 P HA 0.457 nan 4.420 nan 0.000 0.275 574 P C 0.949 178.310 177.300 0.102 0.000 1.227 574 P CA -0.456 62.687 63.100 0.072 0.000 0.781 574 P CB 0.595 32.341 31.700 0.076 0.000 0.906 575 I N -2.124 118.529 120.570 0.139 0.000 2.761 575 I HA -0.068 4.102 4.170 -0.000 0.000 0.261 575 I C 1.653 177.851 176.117 0.135 0.000 1.198 575 I CA 0.713 62.078 61.300 0.109 0.000 1.482 575 I CB -0.547 37.506 38.000 0.088 0.000 1.100 575 I HN 0.088 nan 8.210 nan 0.000 0.445 576 F N 2.166 122.131 119.950 0.025 0.000 2.250 576 F HA -0.068 4.459 4.527 -0.000 0.000 0.301 576 F C 1.903 177.710 175.800 0.011 0.000 1.077 576 F CA 1.586 59.595 58.000 0.016 0.000 1.348 576 F CB -0.034 38.973 39.000 0.012 0.000 1.040 576 F HN 0.025 nan 8.300 nan 0.000 0.509 577 L N -0.757 120.534 121.223 0.113 0.000 2.567 577 L HA 0.045 4.384 4.340 -0.000 0.000 0.225 577 L C 0.744 177.607 176.870 -0.012 0.000 1.119 577 L CA -0.060 54.803 54.840 0.038 0.000 0.871 577 L CB -0.862 41.238 42.059 0.069 0.000 1.036 577 L HN -0.143 nan 8.230 nan 0.000 0.459 578 T N 1.116 115.660 114.554 -0.015 0.000 2.939 578 T HA -0.024 4.326 4.350 -0.000 0.000 0.319 578 T C -1.264 173.419 174.700 -0.029 0.000 1.082 578 T CA -0.931 61.156 62.100 -0.021 0.000 1.133 578 T CB 0.430 69.286 68.868 -0.020 0.000 1.019 578 T HN 0.029 nan 8.240 nan 0.000 0.548 579 P HA -0.090 nan 4.420 nan 0.000 0.216 579 P C 1.368 178.670 177.300 0.004 0.000 1.153 579 P CA 0.836 63.932 63.100 -0.006 0.000 0.858 579 P CB -0.499 31.207 31.700 0.009 0.000 0.789 583 D N 1.323 121.668 120.400 -0.090 0.000 2.097 583 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 583 D C 1.834 178.058 176.300 -0.127 0.000 0.989 583 D CA 1.500 55.420 54.000 -0.134 0.000 0.827 583 D CB 0.007 40.696 40.800 -0.184 0.000 0.966 583 D HN 0.267 nan 8.370 nan 0.000 0.456 584 L N 0.595 121.788 121.223 -0.049 0.000 2.056 584 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 584 L C 2.016 178.863 176.870 -0.039 0.000 1.078 584 L CA 1.201 56.039 54.840 -0.003 0.000 0.749 584 L CB -0.533 41.558 42.059 0.053 0.000 0.901 584 L HN 0.035 nan 8.230 nan 0.000 0.433 585 I N -0.889 119.625 120.570 -0.092 0.000 2.208 585 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 585 I C 2.733 178.823 176.117 -0.045 0.000 1.097 585 I CA 1.646 62.898 61.300 -0.081 0.000 1.363 585 I CB -0.460 37.444 38.000 -0.159 0.000 1.051 585 I HN 0.156 nan 8.210 nan 0.000 0.413 586 K N 0.936 121.297 120.400 -0.064 0.000 2.062 586 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 586 K C 1.930 178.501 176.600 -0.048 0.000 1.051 586 K CA 0.974 57.229 56.287 -0.054 0.000 0.941 586 K CB -0.615 31.843 32.500 -0.071 0.000 0.719 586 K HN 0.387 nan 8.250 nan 0.000 0.440 587 L N 0.310 121.495 121.223 -0.063 0.000 2.191 587 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 587 L C 2.692 179.557 176.870 -0.009 0.000 1.103 587 L CA 1.266 56.078 54.840 -0.048 0.000 0.769 587 L CB -0.532 41.489 42.059 -0.063 0.000 0.908 587 L HN 0.386 nan 8.230 nan 0.000 0.438 588 A N 0.025 122.848 122.820 0.005 0.000 2.125 588 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 588 A C 2.107 179.707 177.584 0.025 0.000 1.156 588 A CA 1.456 53.510 52.037 0.029 0.000 0.671 588 A CB -0.753 18.273 19.000 0.044 0.000 0.794 588 A HN 0.446 nan 8.150 nan 0.000 0.459 589 G N -1.540 107.267 108.800 0.011 0.000 3.189 589 G HA2 0.416 4.375 3.960 -0.000 0.000 0.225 589 G HA3 0.416 4.375 3.960 -0.000 0.000 0.225 589 G C 0.059 174.962 174.900 0.006 0.000 1.159 589 G CA 0.275 45.382 45.100 0.011 0.000 0.763 589 G HN 0.232 nan 8.290 nan 0.000 0.549 590 V N 0.728 120.643 119.914 0.003 0.000 2.960 590 V HA 0.500 4.620 4.120 -0.000 0.000 0.315 590 V C 0.683 176.779 176.094 0.003 0.000 1.087 590 V CA -0.648 61.651 62.300 -0.001 0.000 0.982 590 V CB 2.182 33.998 31.823 -0.012 0.000 1.039 590 V HN 0.326 nan 8.190 nan 0.000 0.437 591 T N 1.228 115.783 114.554 0.002 0.000 2.855 591 T HA 0.189 4.539 4.350 -0.000 0.000 0.314 591 T C 1.098 175.799 174.700 0.001 0.000 1.077 591 T CA -0.250 61.852 62.100 0.004 0.000 1.095 591 T CB 0.452 69.321 68.868 0.003 0.000 0.987 591 T HN 0.288 nan 8.240 nan 0.000 0.546 592 L N 2.621 123.844 121.223 0.000 0.000 1.989 592 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 592 L C 3.004 179.871 176.870 -0.005 0.000 1.071 592 L CA 2.496 57.333 54.840 -0.005 0.000 0.749 592 L CB -1.562 40.489 42.059 -0.013 0.000 0.890 592 L HN 1.040 nan 8.230 nan 0.000 0.431 593 G N -1.457 107.341 108.800 -0.004 0.000 2.505 593 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 593 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 593 G C 1.536 176.435 174.900 -0.003 0.000 1.145 593 G CA 0.931 46.029 45.100 -0.003 0.000 0.761 593 G HN 0.498 nan 8.290 nan 0.000 0.571 594 Q N -0.435 119.363 119.800 -0.004 0.000 2.230 594 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 594 Q C 2.801 178.795 176.000 -0.010 0.000 0.963 594 Q CA 0.497 56.295 55.803 -0.007 0.000 0.866 594 Q CB -0.025 28.708 28.738 -0.009 0.000 0.931 594 Q HN 0.455 nan 8.270 nan 0.000 0.452 595 R N 0.408 120.903 120.500 -0.007 0.000 2.066 595 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 595 R C 2.268 178.571 176.300 0.004 0.000 1.131 595 R CA 1.107 57.203 56.100 -0.006 0.000 0.955 595 R CB -0.148 30.154 30.300 0.003 0.000 0.851 595 R HN 0.134 nan 8.270 nan 0.000 0.432 596 R N 0.498 121.002 120.500 0.007 0.000 2.083 596 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 596 R C 2.401 178.707 176.300 0.010 0.000 1.137 596 R CA 1.524 57.631 56.100 0.012 0.000 0.951 596 R CB -0.538 29.766 30.300 0.007 0.000 0.851 596 R HN 0.238 nan 8.270 nan 0.000 0.434 597 A N 1.152 123.973 122.820 0.003 0.000 1.958 597 A HA -0.259 4.060 4.320 -0.000 0.000 0.221 597 A C 1.964 179.548 177.584 -0.001 0.000 1.178 597 A CA 1.566 53.603 52.037 0.000 0.000 0.642 597 A CB -0.439 18.558 19.000 -0.004 0.000 0.816 597 A HN 0.412 nan 8.150 nan 0.000 0.453 598 Q N -0.608 119.187 119.800 -0.007 0.000 2.378 598 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 598 Q C 1.291 177.295 176.000 0.007 0.000 0.954 598 Q CA 0.114 55.907 55.803 -0.016 0.000 0.901 598 Q CB -0.331 28.377 28.738 -0.049 0.000 0.981 598 Q HN 0.708 nan 8.270 nan 0.000 0.483 599 A N 0.000 122.838 122.820 0.031 0.000 2.254 599 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 599 A CA 0.000 52.075 52.037 0.063 0.000 0.836 599 A CB 0.000 19.034 19.000 0.057 0.000 0.831 599 A HN 0.000 nan 8.150 nan 0.000 0.486