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 1d0j_1_B DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.589 177.584 0.008 0.000 1.274 334 A CA 0.000 52.041 52.037 0.006 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N 0.185 119.791 119.600 0.009 0.000 2.260 335 M HA 0.271 4.751 4.480 -0.000 0.000 0.261 335 M C 2.266 178.574 176.300 0.013 0.000 1.066 335 M CA 2.908 58.215 55.300 0.012 0.000 1.082 335 M CB -2.095 30.512 32.600 0.011 0.000 1.388 335 M HN 1.574 nan 8.290 nan 0.000 0.419 336 A N 0.882 123.709 122.820 0.012 0.000 1.854 336 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 336 A C 2.100 179.692 177.584 0.014 0.000 1.192 336 A CA 2.143 54.188 52.037 0.013 0.000 0.611 336 A CB -1.617 17.389 19.000 0.011 0.000 0.832 336 A HN 0.858 nan 8.150 nan 0.000 0.442 337 D N -0.494 119.913 120.400 0.010 0.000 2.218 337 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 337 D C 1.880 178.187 176.300 0.012 0.000 0.976 337 D CA 1.560 55.566 54.000 0.009 0.000 0.853 337 D CB -0.346 40.457 40.800 0.004 0.000 0.939 337 D HN 0.317 nan 8.370 nan 0.000 0.481 338 L N 0.386 121.617 121.223 0.014 0.000 2.068 338 L HA 0.147 4.487 4.340 -0.000 0.000 0.204 338 L C 2.911 179.794 176.870 0.022 0.000 1.076 338 L CA 2.577 57.427 54.840 0.017 0.000 0.753 338 L CB -0.743 41.325 42.059 0.016 0.000 0.910 338 L HN 0.353 nan 8.230 nan 0.000 0.439 339 E N -0.685 119.529 120.200 0.023 0.000 2.160 339 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 339 E C 2.094 178.713 176.600 0.032 0.000 0.991 339 E CA 2.051 58.468 56.400 0.028 0.000 0.810 339 E CB -1.306 28.410 29.700 0.027 0.000 0.742 339 E HN 0.723 nan 8.360 nan 0.000 0.466 340 Q N -0.249 119.568 119.800 0.028 0.000 2.050 340 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 340 Q C 2.694 178.713 176.000 0.031 0.000 0.980 340 Q CA 3.307 59.127 55.803 0.029 0.000 0.840 340 Q CB -1.374 27.375 28.738 0.018 0.000 0.898 340 Q HN 0.906 nan 8.270 nan 0.000 0.424 341 K N 0.159 120.575 120.400 0.028 0.000 2.063 341 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 341 K C 2.481 179.108 176.600 0.046 0.000 1.048 341 K CA 1.565 57.872 56.287 0.033 0.000 0.928 341 K CB -1.304 31.213 32.500 0.028 0.000 0.713 341 K HN 0.512 nan 8.250 nan 0.000 0.442 342 V N 0.929 120.869 119.914 0.044 0.000 2.287 342 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 342 V C 2.542 178.673 176.094 0.062 0.000 1.053 342 V CA 1.739 64.069 62.300 0.050 0.000 1.027 342 V CB -0.517 31.331 31.823 0.043 0.000 0.646 342 V HN 0.450 nan 8.190 nan 0.000 0.447 343 L N 0.622 121.882 121.223 0.062 0.000 2.056 343 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 343 L C 2.895 179.819 176.870 0.090 0.000 1.078 343 L CA 2.347 57.233 54.840 0.076 0.000 0.749 343 L CB -1.588 40.516 42.059 0.074 0.000 0.901 343 L HN 0.528 nan 8.230 nan 0.000 0.433 344 E N -0.541 119.704 120.200 0.075 0.000 2.077 344 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 344 E C 2.095 178.759 176.600 0.107 0.000 0.989 344 E CA 1.850 58.295 56.400 0.076 0.000 0.800 344 E CB -0.727 29.000 29.700 0.046 0.000 0.746 344 E HN 0.546 nan 8.360 nan 0.000 0.452 345 M N -0.487 119.175 119.600 0.103 0.000 2.132 345 M HA -0.056 4.423 4.480 -0.000 0.000 0.263 345 M C 2.519 178.900 176.300 0.136 0.000 1.065 345 M CA 1.852 57.226 55.300 0.124 0.000 1.122 345 M CB -0.127 32.531 32.600 0.097 0.000 1.365 345 M HN 0.468 nan 8.290 nan 0.000 0.411 346 E N 0.613 120.881 120.200 0.114 0.000 2.160 346 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 346 E C 1.795 178.478 176.600 0.138 0.000 0.991 346 E CA 1.401 57.869 56.400 0.112 0.000 0.810 346 E CB 0.095 29.851 29.700 0.094 0.000 0.742 346 E HN 0.494 nan 8.360 nan 0.000 0.466 347 A N 0.701 123.620 122.820 0.164 0.000 2.081 347 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 347 A C 1.242 179.010 177.584 0.308 0.000 1.158 347 A CA 0.452 52.625 52.037 0.226 0.000 0.724 347 A CB -0.155 18.998 19.000 0.254 0.000 0.826 347 A HN 0.324 nan 8.150 nan 0.000 0.463 348 S N 0.520 116.364 115.700 0.239 0.000 2.568 348 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 348 S C 0.190 174.904 174.600 0.191 0.000 1.338 348 S CA 0.347 58.674 58.200 0.211 0.000 1.045 348 S CB 0.465 63.764 63.200 0.165 0.000 0.873 348 S HN 0.887 nan 8.310 nan 0.000 0.516 349 T N -1.000 113.624 114.554 0.117 0.000 2.896 349 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 349 T C -1.094 173.577 174.700 -0.047 0.000 1.108 349 T CA -0.769 61.425 62.100 0.156 0.000 1.004 349 T CB 0.952 69.970 68.868 0.251 0.000 1.159 349 T HN 0.592 nan 8.240 nan 0.000 0.499 350 Y N 0.494 120.928 120.300 0.223 0.000 2.698 350 Y HA 0.287 4.837 4.550 0.000 0.000 0.261 350 Y C 0.560 176.563 175.900 0.171 0.000 1.104 350 Y CA -0.994 57.223 58.100 0.196 0.000 1.145 350 Y CB 0.423 38.905 38.460 0.036 0.000 1.191 350 Y HN 0.800 nan 8.280 nan 0.000 0.564 351 D N -2.229 118.339 120.400 0.282 0.000 2.535 351 D HA 0.263 4.903 4.640 -0.000 0.000 0.229 351 D C 1.682 178.108 176.300 0.211 0.000 1.238 351 D CA 0.240 54.367 54.000 0.211 0.000 0.824 351 D CB 0.232 41.125 40.800 0.155 0.000 1.045 351 D HN 0.257 nan 8.370 nan 0.000 0.500 352 G N -0.251 108.726 108.800 0.295 0.000 2.212 352 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 352 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 352 G C 0.090 175.137 174.900 0.246 0.000 0.978 352 G CA 0.470 45.768 45.100 0.330 0.000 0.632 352 G HN 0.431 nan 8.290 nan 0.000 0.537 353 V N 0.861 120.865 119.914 0.150 0.000 2.370 353 V HA 0.725 4.845 4.120 -0.000 0.000 0.283 353 V C -0.420 175.650 176.094 -0.040 0.000 1.023 353 V CA -0.682 61.638 62.300 0.034 0.000 0.857 353 V CB 1.427 33.266 31.823 0.026 0.000 0.985 353 V HN 0.362 nan 8.190 nan 0.000 0.443 354 F N 5.977 125.680 119.950 -0.412 0.000 2.540 354 F HA 0.726 5.253 4.527 -0.000 0.000 0.317 354 F C -0.624 175.033 175.800 -0.238 0.000 1.104 354 F CA -0.905 56.779 58.000 -0.525 0.000 0.913 354 F CB 1.553 39.707 39.000 -1.411 0.000 1.170 354 F HN 0.324 nan 8.300 nan 0.000 0.450 355 I N 5.228 125.305 120.570 -0.821 0.000 2.410 355 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 355 I C -1.662 174.135 176.117 -0.534 0.000 1.009 355 I CA -0.631 60.417 61.300 -0.420 0.000 1.111 355 I CB 1.347 39.239 38.000 -0.179 0.000 1.262 355 I HN 0.583 nan 8.210 nan 0.000 0.443 356 W N 8.453 129.534 121.300 -0.364 0.000 2.376 356 W HA 0.413 5.073 4.660 -0.000 0.000 0.312 356 W C -0.562 175.903 176.519 -0.090 0.000 1.060 356 W CA -1.389 55.853 57.345 -0.172 0.000 1.221 356 W CB 1.099 30.660 29.460 0.169 0.000 1.281 356 W HN 0.308 nan 8.180 nan 0.000 0.456 357 K N 6.952 127.322 120.400 -0.051 0.000 2.213 357 K HA 0.483 4.803 4.320 -0.000 0.000 0.270 357 K C -0.906 175.385 176.600 -0.515 0.000 1.002 357 K CA -0.455 55.535 56.287 -0.495 0.000 0.868 357 K CB 0.619 32.863 32.500 -0.426 0.000 1.093 357 K HN 0.540 nan 8.250 nan 0.000 0.454 358 I N 3.728 123.928 120.570 -0.616 0.000 2.371 358 I HA 0.134 4.304 4.170 -0.000 0.000 0.282 358 I C -0.110 175.856 176.117 -0.253 0.000 1.031 358 I CA -0.479 60.548 61.300 -0.454 0.000 1.180 358 I CB 1.687 39.377 38.000 -0.515 0.000 1.336 358 I HN 0.573 nan 8.210 nan 0.000 0.467 359 S N 3.417 119.019 115.700 -0.163 0.000 2.661 359 S HA 0.132 4.602 4.470 -0.000 0.000 0.265 359 S C 0.276 174.867 174.600 -0.015 0.000 1.225 359 S CA -0.410 57.740 58.200 -0.082 0.000 0.986 359 S CB 0.377 63.544 63.200 -0.054 0.000 1.008 359 S HN 0.716 nan 8.310 nan 0.000 0.565 360 D N -0.183 120.226 120.400 0.014 0.000 2.737 360 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 360 D C 0.233 176.554 176.300 0.036 0.000 1.155 360 D CA 0.372 54.385 54.000 0.022 0.000 0.667 360 D CB -1.283 39.516 40.800 -0.003 0.000 1.060 360 D HN 0.460 nan 8.370 nan 0.000 0.427 361 F N 0.948 120.850 119.950 -0.079 0.000 2.043 361 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 361 F C 2.289 178.060 175.800 -0.048 0.000 1.118 361 F CA 2.557 60.509 58.000 -0.079 0.000 1.202 361 F CB -0.625 38.332 39.000 -0.072 0.000 0.965 361 F HN 0.164 nan 8.300 nan 0.000 0.482 362 A N 0.540 123.348 122.820 -0.019 0.000 1.869 362 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 362 A C 2.429 179.910 177.584 -0.173 0.000 1.203 362 A CA 2.436 54.404 52.037 -0.114 0.000 0.638 362 A CB -1.179 17.827 19.000 0.010 0.000 0.831 362 A HN 0.538 nan 8.150 nan 0.000 0.450 363 R N -0.123 120.316 120.500 -0.102 0.000 2.080 363 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 363 R C 2.090 178.314 176.300 -0.127 0.000 1.137 363 R CA 2.001 58.047 56.100 -0.090 0.000 0.943 363 R CB -0.299 29.971 30.300 -0.049 0.000 0.846 363 R HN 0.548 nan 8.270 nan 0.000 0.431 364 K N -0.258 120.051 120.400 -0.151 0.000 2.362 364 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 364 K C 2.212 178.671 176.600 -0.236 0.000 1.046 364 K CA 0.554 56.745 56.287 -0.160 0.000 0.952 364 K CB -0.035 32.384 32.500 -0.136 0.000 0.753 364 K HN 0.071 nan 8.250 nan 0.000 0.466 365 R N 1.004 121.277 120.500 -0.377 0.000 2.093 365 R HA -0.015 4.324 4.340 -0.000 0.000 0.224 365 R C 1.991 178.153 176.300 -0.230 0.000 1.101 365 R CA 1.181 57.016 56.100 -0.441 0.000 0.979 365 R CB 0.077 29.914 30.300 -0.770 0.000 0.877 365 R HN 0.219 nan 8.270 nan 0.000 0.441 366 Q N 0.795 120.488 119.800 -0.178 0.000 2.020 366 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 366 Q C 1.890 177.842 176.000 -0.081 0.000 0.974 366 Q CA 1.392 57.132 55.803 -0.106 0.000 0.829 366 Q CB -0.168 28.521 28.738 -0.081 0.000 0.894 366 Q HN 0.445 nan 8.270 nan 0.000 0.433 367 E N 0.597 120.747 120.200 -0.082 0.000 2.187 367 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 367 E C 1.776 178.344 176.600 -0.053 0.000 1.004 367 E CA 1.164 57.528 56.400 -0.060 0.000 0.813 367 E CB -0.096 29.568 29.700 -0.060 0.000 0.736 367 E HN 0.326 nan 8.360 nan 0.000 0.468 368 A N 0.699 123.478 122.820 -0.067 0.000 1.898 368 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 368 A C 2.496 180.069 177.584 -0.017 0.000 1.183 368 A CA 0.775 52.789 52.037 -0.038 0.000 0.622 368 A CB -0.435 18.539 19.000 -0.043 0.000 0.824 368 A HN 0.103 nan 8.150 nan 0.000 0.444 369 V N 0.131 120.023 119.914 -0.035 0.000 2.261 369 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 369 V C 2.863 178.948 176.094 -0.015 0.000 1.047 369 V CA 1.937 64.224 62.300 -0.023 0.000 1.015 369 V CB -1.174 30.627 31.823 -0.036 0.000 0.642 369 V HN 0.567 nan 8.190 nan 0.000 0.446 370 A N -0.321 122.485 122.820 -0.023 0.000 2.248 370 A HA 0.275 4.595 4.320 -0.000 0.000 0.210 370 A C 2.020 179.598 177.584 -0.010 0.000 1.174 370 A CA 1.033 53.060 52.037 -0.016 0.000 0.750 370 A CB -1.110 17.878 19.000 -0.021 0.000 0.780 370 A HN 1.294 nan 8.150 nan 0.000 0.478 371 G N -0.538 108.259 108.800 -0.005 0.000 2.187 371 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 371 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 371 G C 1.067 175.965 174.900 -0.004 0.000 1.000 371 G CA 0.910 46.011 45.100 0.003 0.000 0.718 371 G HN 0.640 nan 8.290 nan 0.000 0.519 372 R N -0.639 119.853 120.500 -0.013 0.000 2.093 372 R HA 0.258 4.598 4.340 -0.000 0.000 0.224 372 R C 1.012 177.301 176.300 -0.019 0.000 1.101 372 R CA 1.193 57.284 56.100 -0.014 0.000 0.979 372 R CB 0.277 30.567 30.300 -0.017 0.000 0.877 372 R HN 0.509 nan 8.270 nan 0.000 0.441 373 I N 1.828 122.381 120.570 -0.028 0.000 2.719 373 I HA 0.142 4.312 4.170 -0.000 0.000 0.275 373 I C -1.877 174.205 176.117 -0.058 0.000 1.228 373 I CA -1.547 59.728 61.300 -0.043 0.000 1.035 373 I CB 2.297 40.271 38.000 -0.044 0.000 1.286 373 I HN -0.107 nan 8.210 nan 0.000 0.531 374 P HA -0.066 nan 4.420 nan 0.000 0.215 374 P C 0.585 177.766 177.300 -0.199 0.000 1.157 374 P CA 1.052 64.137 63.100 -0.024 0.000 0.863 374 P CB 0.696 32.440 31.700 0.073 0.000 0.787 375 A N -0.463 122.118 122.820 -0.399 0.000 2.322 375 A HA 0.737 5.057 4.320 -0.000 0.000 0.327 375 A C -0.494 176.846 177.584 -0.407 0.000 1.134 375 A CA -0.786 50.823 52.037 -0.713 0.000 0.831 375 A CB 1.027 19.266 19.000 -1.269 0.000 1.288 375 A HN 0.023 nan 8.150 nan 0.000 0.472 376 I N 0.485 120.857 120.570 -0.331 0.000 2.534 376 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 376 I C -1.370 174.773 176.117 0.043 0.000 1.077 376 I CA -0.073 61.199 61.300 -0.047 0.000 1.051 376 I CB 1.937 40.024 38.000 0.145 0.000 1.234 376 I HN 0.593 nan 8.210 nan 0.000 0.425 377 F N 3.475 123.475 119.950 0.082 0.000 2.384 377 F HA 0.352 4.879 4.527 -0.000 0.000 0.338 377 F C 1.073 176.742 175.800 -0.218 0.000 1.103 377 F CA -0.234 57.727 58.000 -0.065 0.000 1.157 377 F CB 1.716 40.648 39.000 -0.113 0.000 1.167 377 F HN 0.468 nan 8.300 nan 0.000 0.529 378 S N 2.983 118.378 115.700 -0.509 0.000 2.646 378 S HA 0.603 5.073 4.470 -0.000 0.000 0.276 378 S C -2.758 171.518 174.600 -0.541 0.000 1.222 378 S CA -1.589 55.906 58.200 -1.175 0.000 1.014 378 S CB 1.397 63.435 63.200 -1.935 0.000 0.991 378 S HN 0.231 nan 8.310 nan 0.000 0.533 379 P HA 0.284 nan 4.420 nan 0.000 0.269 379 P C -0.711 176.356 177.300 -0.387 0.000 1.217 379 P CA -0.163 62.818 63.100 -0.198 0.000 0.783 379 P CB 0.224 31.951 31.700 0.045 0.000 0.898 380 A N 2.008 124.641 122.820 -0.312 0.000 2.322 380 A HA 0.647 4.967 4.320 -0.000 0.000 0.269 380 A C -0.333 177.014 177.584 -0.396 0.000 1.094 380 A CA -0.036 51.721 52.037 -0.467 0.000 0.807 380 A CB -0.451 18.267 19.000 -0.470 0.000 1.047 380 A HN 0.563 nan 8.150 nan 0.000 0.487 381 F N -1.165 118.337 119.950 -0.746 0.000 2.664 381 F HA 0.859 5.386 4.527 -0.000 0.000 0.317 381 F C -1.559 173.831 175.800 -0.684 0.000 1.108 381 F CA -1.392 56.293 58.000 -0.526 0.000 0.957 381 F CB 1.133 39.932 39.000 -0.335 0.000 1.365 381 F HN 0.459 nan 8.300 nan 0.000 0.475 382 Y N -0.894 119.302 120.300 -0.174 0.000 2.576 382 Y HA 0.425 4.975 4.550 0.000 0.000 0.346 382 Y C 1.202 177.177 175.900 0.125 0.000 1.018 382 Y CA -0.783 57.250 58.100 -0.112 0.000 1.050 382 Y CB 1.893 40.270 38.460 -0.138 0.000 1.280 382 Y HN 0.775 nan 8.280 nan 0.000 0.474 383 T N -2.890 111.865 114.554 0.336 0.000 3.035 383 T HA 0.211 4.561 4.350 -0.000 0.000 0.268 383 T C 0.346 175.214 174.700 0.281 0.000 1.109 383 T CA 0.938 63.236 62.100 0.330 0.000 1.119 383 T CB -0.304 68.798 68.868 0.389 0.000 0.900 383 T HN 0.670 nan 8.240 nan 0.000 0.503 384 S N -1.132 114.749 115.700 0.302 0.000 2.643 384 S HA 0.545 5.015 4.470 -0.000 0.000 0.266 384 S C 0.257 175.004 174.600 0.244 0.000 1.130 384 S CA -0.882 57.458 58.200 0.234 0.000 0.817 384 S CB 1.730 65.017 63.200 0.146 0.000 1.107 384 S HN 0.022 nan 8.310 nan 0.000 0.471 385 R N 0.268 120.772 120.500 0.007 0.000 2.119 385 R HA -0.028 4.312 4.340 -0.000 0.000 0.246 385 R C 0.428 176.382 176.300 -0.577 0.000 1.146 385 R CA 2.180 58.018 56.100 -0.437 0.000 0.962 385 R CB -0.783 29.102 30.300 -0.691 0.000 0.863 385 R HN 0.773 nan 8.270 nan 0.000 0.442 386 Y N -1.088 119.229 120.300 0.029 0.000 2.736 386 Y HA 0.439 4.989 4.550 -0.000 0.000 0.293 386 Y C 0.806 176.726 175.900 0.034 0.000 1.062 386 Y CA -0.389 57.721 58.100 0.016 0.000 1.247 386 Y CB 0.803 39.251 38.460 -0.020 0.000 1.200 386 Y HN 0.137 nan 8.280 nan 0.000 0.552 387 G N -0.953 107.953 108.800 0.176 0.000 2.702 387 G HA2 0.265 4.225 3.960 -0.000 0.000 0.254 387 G HA3 0.265 4.225 3.960 -0.000 0.000 0.254 387 G C -1.071 173.910 174.900 0.135 0.000 1.380 387 G CA -0.654 44.494 45.100 0.080 0.000 1.042 387 G HN 0.149 nan 8.290 nan 0.000 0.557 388 Y N -0.013 120.392 120.300 0.175 0.000 2.597 388 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 388 Y C 1.022 176.888 175.900 -0.055 0.000 1.216 388 Y CA 0.375 58.536 58.100 0.102 0.000 1.463 388 Y CB 0.656 39.175 38.460 0.099 0.000 1.303 388 Y HN 0.267 nan 8.280 nan 0.000 0.576 389 K N 3.941 124.315 120.400 -0.043 0.000 2.185 389 K HA 0.654 4.974 4.320 -0.000 0.000 0.269 389 K C -1.247 174.968 176.600 -0.641 0.000 0.987 389 K CA -0.377 55.551 56.287 -0.598 0.000 0.865 389 K CB 0.580 32.844 32.500 -0.392 0.000 1.090 389 K HN 0.784 nan 8.250 nan 0.000 0.450 390 M N 2.809 121.810 119.600 -0.998 0.000 2.683 390 M HA 0.456 4.936 4.480 -0.000 0.000 0.274 390 M C -1.079 174.567 176.300 -1.089 0.000 1.272 390 M CA -0.861 53.801 55.300 -1.062 0.000 0.833 390 M CB 2.097 33.986 32.600 -1.184 0.000 1.708 390 M HN 0.925 nan 8.290 nan 0.000 0.463 391 C N -0.616 118.222 119.300 -0.770 0.000 3.314 391 C HA 0.889 5.349 4.460 -0.000 0.000 0.344 391 C C -1.798 173.071 174.990 -0.202 0.000 1.461 391 C CA -1.101 57.639 59.018 -0.463 0.000 1.249 391 C CB 0.830 28.315 27.740 -0.424 0.000 1.632 391 C HN 0.943 nan 8.230 nan 0.000 0.452 392 L N 1.076 122.218 121.223 -0.135 0.000 2.341 392 L HA 0.772 5.111 4.340 -0.000 0.000 0.267 392 L C -0.170 176.734 176.870 0.057 0.000 1.009 392 L CA -0.607 54.260 54.840 0.043 0.000 0.819 392 L CB 1.681 43.813 42.059 0.121 0.000 1.323 392 L HN 0.860 nan 8.230 nan 0.000 0.425 393 R N 2.025 122.646 120.500 0.201 0.000 2.532 393 R HA 0.675 5.015 4.340 -0.000 0.000 0.297 393 R C -1.747 174.724 176.300 0.285 0.000 0.984 393 R CA -0.488 55.662 56.100 0.083 0.000 0.884 393 R CB 2.204 32.437 30.300 -0.113 0.000 1.182 393 R HN 0.688 nan 8.270 nan 0.000 0.442 394 I N 3.227 123.934 120.570 0.228 0.000 2.689 394 I HA 0.429 4.598 4.170 -0.000 0.000 0.299 394 I C -1.617 174.536 176.117 0.060 0.000 1.059 394 I CA -1.036 60.437 61.300 0.288 0.000 1.055 394 I CB 1.770 39.953 38.000 0.304 0.000 1.243 394 I HN 0.689 nan 8.210 nan 0.000 0.425 395 Y N 6.860 127.265 120.300 0.176 0.000 2.447 395 Y HA 0.348 4.898 4.550 -0.000 0.000 0.325 395 Y C 0.699 176.660 175.900 0.103 0.000 0.976 395 Y CA -0.622 57.547 58.100 0.115 0.000 1.280 395 Y CB 1.433 39.980 38.460 0.145 0.000 1.104 395 Y HN 0.461 nan 8.280 nan 0.000 0.486 396 L N 1.863 123.172 121.223 0.144 0.000 2.549 396 L HA -0.139 4.201 4.340 -0.000 0.000 0.230 396 L C 0.720 177.645 176.870 0.091 0.000 1.162 396 L CA 1.258 56.153 54.840 0.092 0.000 0.834 396 L CB -0.084 41.944 42.059 -0.050 0.000 0.947 396 L HN 0.613 nan 8.230 nan 0.000 0.452 397 N N 0.020 118.800 118.700 0.133 0.000 2.598 397 N HA 0.277 5.016 4.740 -0.000 0.000 0.295 397 N C -0.024 175.568 175.510 0.136 0.000 1.729 397 N CA 0.468 53.578 53.050 0.101 0.000 0.877 397 N CB 0.622 39.138 38.487 0.049 0.000 1.405 397 N HN 0.171 nan 8.380 nan 0.000 0.491 398 G N 1.151 110.066 108.800 0.191 0.000 2.881 398 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.681 398 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.681 398 G C -0.910 174.003 174.900 0.020 0.000 1.567 398 G CA -0.002 45.187 45.100 0.149 0.000 1.013 398 G HN 0.569 nan 8.290 nan 0.000 0.580 399 D N -0.376 119.951 120.400 -0.122 0.000 2.753 399 D HA 0.711 5.351 4.640 -0.000 0.000 0.224 399 D C 0.947 177.167 176.300 -0.133 0.000 1.213 399 D CA 1.554 55.327 54.000 -0.378 0.000 0.833 399 D CB 1.230 41.326 40.800 -1.173 0.000 1.607 399 D HN 2.000 nan 8.370 nan 0.000 0.463 400 G N 1.415 110.144 108.800 -0.119 0.000 2.582 400 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.288 400 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.288 400 G C 1.199 176.102 174.900 0.006 0.000 1.247 400 G CA 1.127 46.203 45.100 -0.039 0.000 0.972 400 G HN 1.223 nan 8.290 nan 0.000 0.557 401 T N -1.399 113.172 114.554 0.028 0.000 3.118 401 T HA 0.245 4.595 4.350 -0.000 0.000 0.269 401 T C 1.897 176.648 174.700 0.084 0.000 1.166 401 T CA 1.705 63.831 62.100 0.043 0.000 1.073 401 T CB -0.260 68.629 68.868 0.035 0.000 0.884 401 T HN 1.883 nan 8.240 nan 0.000 0.550 402 G N -0.051 108.805 108.800 0.094 0.000 3.228 402 G HA2 0.452 4.411 3.960 -0.000 0.000 0.245 402 G HA3 0.452 4.411 3.960 -0.000 0.000 0.245 402 G C 0.685 175.666 174.900 0.136 0.000 1.051 402 G CA -0.181 45.032 45.100 0.188 0.000 0.809 402 G HN 0.865 nan 8.290 nan 0.000 0.531 403 R N 0.347 120.885 120.500 0.062 0.000 2.678 403 R HA 0.426 4.766 4.340 -0.000 0.000 0.264 403 R C 1.798 178.117 176.300 0.032 0.000 0.995 403 R CA 0.830 56.952 56.100 0.037 0.000 1.098 403 R CB -0.999 29.306 30.300 0.008 0.000 0.949 403 R HN 1.577 nan 8.270 nan 0.000 0.422 404 G N 0.036 108.853 108.800 0.028 0.000 2.382 404 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.259 404 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.259 404 G C 1.325 176.212 174.900 -0.021 0.000 1.009 404 G CA 2.065 47.169 45.100 0.006 0.000 0.625 404 G HN 2.027 nan 8.290 nan 0.000 0.541 405 T N -4.673 109.856 114.554 -0.043 0.000 2.987 405 T HA 0.380 4.730 4.350 -0.000 0.000 0.248 405 T C 0.895 175.435 174.700 -0.267 0.000 0.997 405 T CA 0.851 62.850 62.100 -0.168 0.000 1.013 405 T CB 0.458 69.173 68.868 -0.255 0.000 1.077 405 T HN 0.505 nan 8.240 nan 0.000 0.483 406 H N 0.042 119.134 119.070 0.036 0.000 2.676 406 H HA 0.585 5.141 4.556 -0.000 0.000 0.352 406 H C -0.968 174.413 175.328 0.089 0.000 1.193 406 H CA -1.110 54.967 56.048 0.049 0.000 1.243 406 H CB 2.060 31.848 29.762 0.042 0.000 1.751 406 H HN 0.165 nan 8.280 nan 0.000 0.567 407 L N 1.320 122.716 121.223 0.288 0.000 2.265 407 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 407 L C -0.540 176.497 176.870 0.279 0.000 1.033 407 L CA -0.312 54.687 54.840 0.265 0.000 0.814 407 L CB 0.528 42.745 42.059 0.262 0.000 1.203 407 L HN 0.366 nan 8.230 nan 0.000 0.423 408 S N 6.461 122.332 115.700 0.285 0.000 2.457 408 S HA 0.491 4.961 4.470 -0.000 0.000 0.289 408 S C -0.465 174.258 174.600 0.205 0.000 1.163 408 S CA -0.481 57.846 58.200 0.211 0.000 1.078 408 S CB 1.274 64.683 63.200 0.349 0.000 0.987 408 S HN 0.573 nan 8.310 nan 0.000 0.482 409 L N 4.618 125.735 121.223 -0.177 0.000 2.343 409 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 409 L C -1.839 174.824 176.870 -0.345 0.000 0.996 409 L CA -0.590 54.154 54.840 -0.159 0.000 0.831 409 L CB 0.585 42.351 42.059 -0.489 0.000 1.232 409 L HN 0.561 nan 8.230 nan 0.000 0.413 410 F N 3.728 123.784 119.950 0.176 0.000 2.546 410 F HA 0.413 4.940 4.527 -0.000 0.000 0.320 410 F C -0.203 175.763 175.800 0.276 0.000 1.076 410 F CA -0.657 57.467 58.000 0.206 0.000 0.928 410 F CB 1.730 40.831 39.000 0.168 0.000 1.189 410 F HN 0.241 nan 8.300 nan 0.000 0.465 411 F N 2.571 122.725 119.950 0.340 0.000 2.385 411 F HA 0.734 5.261 4.527 -0.000 0.000 0.336 411 F C -0.904 174.992 175.800 0.159 0.000 1.100 411 F CA -1.074 57.089 58.000 0.272 0.000 1.116 411 F CB 0.980 40.250 39.000 0.449 0.000 1.166 411 F HN 0.124 nan 8.300 nan 0.000 0.511 412 V N 6.371 125.907 119.914 -0.629 0.000 2.525 412 V HA 0.332 4.452 4.120 -0.000 0.000 0.299 412 V C -0.801 174.748 176.094 -0.908 0.000 1.034 412 V CA -1.001 60.946 62.300 -0.588 0.000 0.863 412 V CB 1.411 33.072 31.823 -0.270 0.000 0.999 412 V HN 0.590 nan 8.190 nan 0.000 0.423 413 V N 6.373 125.854 119.914 -0.721 0.000 2.385 413 V HA 0.429 4.549 4.120 -0.000 0.000 0.269 413 V C 0.254 176.128 176.094 -0.366 0.000 1.043 413 V CA 0.025 61.970 62.300 -0.592 0.000 0.906 413 V CB 0.992 32.594 31.823 -0.368 0.000 0.995 413 V HN 0.817 nan 8.190 nan 0.000 0.467 414 M N 3.658 123.050 119.600 -0.347 0.000 2.654 414 M HA 0.480 4.960 4.480 -0.000 0.000 0.310 414 M C 0.068 176.287 176.300 -0.136 0.000 1.211 414 M CA -0.751 54.392 55.300 -0.263 0.000 0.947 414 M CB 1.555 33.957 32.600 -0.329 0.000 1.647 414 M HN 0.421 nan 8.290 nan 0.000 0.481 415 K N 1.023 121.352 120.400 -0.118 0.000 2.383 415 K HA 0.297 4.616 4.320 -0.000 0.000 0.286 415 K C -0.322 176.280 176.600 0.003 0.000 1.051 415 K CA -0.097 56.159 56.287 -0.052 0.000 0.974 415 K CB 0.333 32.787 32.500 -0.077 0.000 0.968 415 K HN 0.828 nan 8.250 nan 0.000 0.475 416 G N 3.956 112.817 108.800 0.102 0.000 2.410 416 G HA2 0.258 4.218 3.960 -0.000 0.000 0.330 416 G HA3 0.258 4.218 3.960 -0.000 0.000 0.330 416 G C -1.611 173.380 174.900 0.151 0.000 1.142 416 G CA -1.398 43.796 45.100 0.158 0.000 0.902 416 G HN 0.550 nan 8.290 nan 0.000 0.491 417 P HA -0.071 nan 4.420 nan 0.000 0.225 417 P C 0.390 177.764 177.300 0.123 0.000 1.148 417 P CA 0.770 63.942 63.100 0.121 0.000 0.779 417 P CB 0.479 32.254 31.700 0.126 0.000 0.780 418 N N -0.249 118.547 118.700 0.159 0.000 2.235 418 N HA 0.018 4.758 4.740 -0.000 0.000 0.231 418 N C 0.627 176.229 175.510 0.153 0.000 1.177 418 N CA -0.155 52.976 53.050 0.135 0.000 0.874 418 N CB 0.145 38.727 38.487 0.158 0.000 1.097 418 N HN 0.020 nan 8.380 nan 0.000 0.518 419 D N 1.844 122.379 120.400 0.224 0.000 2.158 419 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 419 D C 1.839 178.377 176.300 0.397 0.000 0.995 419 D CA 0.848 55.096 54.000 0.412 0.000 0.846 419 D CB 0.050 41.071 40.800 0.368 0.000 0.941 419 D HN 0.272 nan 8.370 nan 0.000 0.456 420 A N 0.346 123.288 122.820 0.204 0.000 2.076 420 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 420 A C 2.236 179.907 177.584 0.145 0.000 1.160 420 A CA 0.867 52.998 52.037 0.156 0.000 0.653 420 A CB -0.512 18.534 19.000 0.077 0.000 0.801 420 A HN 0.266 nan 8.150 nan 0.000 0.455 421 L N -1.073 120.216 121.223 0.109 0.000 2.529 421 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 421 L C -0.291 176.585 176.870 0.009 0.000 1.113 421 L CA -0.410 54.458 54.840 0.047 0.000 0.861 421 L CB -0.146 41.916 42.059 0.005 0.000 1.012 421 L HN 0.183 nan 8.230 nan 0.000 0.461 422 L N 0.468 121.694 121.223 0.006 0.000 2.379 422 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 422 L C 0.852 177.600 176.870 -0.204 0.000 1.084 422 L CA 0.117 54.809 54.840 -0.246 0.000 0.802 422 L CB 0.596 42.261 42.059 -0.656 0.000 1.175 422 L HN 0.012 nan 8.230 nan 0.000 0.448 423 R N 1.266 121.624 120.500 -0.236 0.000 2.390 423 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 423 R C -1.289 174.855 176.300 -0.261 0.000 1.070 423 R CA -0.283 55.759 56.100 -0.096 0.000 1.014 423 R CB -0.182 30.104 30.300 -0.024 0.000 1.007 423 R HN 0.637 nan 8.270 nan 0.000 0.466 424 W N 1.690 123.104 121.300 0.190 0.000 2.882 424 W HA 0.596 5.255 4.660 -0.000 0.000 0.345 424 W C -1.535 175.066 176.519 0.136 0.000 1.125 424 W CA -1.743 55.724 57.345 0.203 0.000 1.167 424 W CB 1.334 30.909 29.460 0.192 0.000 1.431 424 W HN 0.670 nan 8.180 nan 0.000 0.543 425 P HA 0.144 nan 4.420 nan 0.000 0.274 425 P C -0.870 176.643 177.300 0.355 0.000 1.246 425 P CA -0.317 63.097 63.100 0.524 0.000 0.795 425 P CB 0.744 32.675 31.700 0.385 0.000 1.006 426 F N 1.923 122.056 119.950 0.304 0.000 2.602 426 F HA 0.069 4.595 4.527 -0.000 0.000 0.385 426 F C 0.704 176.453 175.800 -0.086 0.000 1.063 426 F CA 0.392 58.340 58.000 -0.086 0.000 1.233 426 F CB -0.074 38.990 39.000 0.107 0.000 1.067 426 F HN 0.319 nan 8.300 nan 0.000 0.564 427 N N 4.152 122.367 118.700 -0.807 0.000 2.646 427 N HA 0.132 4.872 4.740 -0.000 0.000 0.296 427 N C -1.783 173.320 175.510 -0.679 0.000 1.886 427 N CA -0.338 52.370 53.050 -0.571 0.000 0.855 427 N CB 0.123 38.443 38.487 -0.278 0.000 1.336 427 N HN 0.467 nan 8.380 nan 0.000 0.496 428 Q N 0.520 119.700 119.800 -1.033 0.000 2.333 428 Q HA 0.241 4.581 4.340 -0.000 0.000 0.267 428 Q C -0.499 175.256 176.000 -0.408 0.000 1.012 428 Q CA -0.556 54.855 55.803 -0.653 0.000 0.824 428 Q CB 2.258 30.583 28.738 -0.688 0.000 1.290 428 Q HN 0.290 nan 8.270 nan 0.000 0.449 429 K N 1.240 121.462 120.400 -0.296 0.000 2.485 429 K HA 0.194 4.514 4.320 -0.000 0.000 0.277 429 K C -0.816 175.549 176.600 -0.391 0.000 0.990 429 K CA 0.032 56.139 56.287 -0.300 0.000 0.994 429 K CB 0.530 32.902 32.500 -0.213 0.000 0.906 429 K HN 0.330 nan 8.250 nan 0.000 0.488 430 V N 3.461 122.969 119.914 -0.677 0.000 2.531 430 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 430 V C -0.607 175.075 176.094 -0.686 0.000 1.034 430 V CA -0.777 61.035 62.300 -0.813 0.000 0.865 430 V CB 1.980 32.971 31.823 -1.387 0.000 0.995 430 V HN 0.853 nan 8.190 nan 0.000 0.424 431 T N 6.732 121.073 114.554 -0.356 0.000 2.770 431 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 431 T C -0.417 174.220 174.700 -0.106 0.000 0.988 431 T CA -0.237 61.747 62.100 -0.194 0.000 0.957 431 T CB 0.711 69.518 68.868 -0.101 0.000 0.930 431 T HN 0.340 nan 8.240 nan 0.000 0.443 432 L N 4.141 125.341 121.223 -0.038 0.000 2.334 432 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 432 L C -0.287 176.691 176.870 0.180 0.000 1.014 432 L CA -0.771 54.064 54.840 -0.009 0.000 0.815 432 L CB 1.628 43.581 42.059 -0.177 0.000 1.268 432 L HN 0.453 nan 8.230 nan 0.000 0.428 433 M N 3.894 123.612 119.600 0.198 0.000 2.433 433 M HA 0.414 4.894 4.480 -0.000 0.000 0.290 433 M C -1.514 175.020 176.300 0.390 0.000 1.173 433 M CA -0.616 54.892 55.300 0.346 0.000 0.905 433 M CB 3.107 35.783 32.600 0.128 0.000 1.692 433 M HN 0.294 nan 8.290 nan 0.000 0.462 434 L N 3.954 125.458 121.223 0.467 0.000 2.294 434 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 434 L C -1.374 175.733 176.870 0.394 0.000 1.015 434 L CA -0.225 54.848 54.840 0.390 0.000 0.831 434 L CB 0.798 43.030 42.059 0.289 0.000 1.217 434 L HN 0.633 nan 8.230 nan 0.000 0.420 435 L N 3.668 125.080 121.223 0.316 0.000 2.380 435 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 435 L C -0.094 177.023 176.870 0.410 0.000 1.138 435 L CA -0.330 54.695 54.840 0.308 0.000 0.832 435 L CB 0.726 42.823 42.059 0.063 0.000 1.124 435 L HN 0.622 nan 8.230 nan 0.000 0.454 436 D N 2.212 122.860 120.400 0.413 0.000 2.313 436 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 436 D C 0.462 176.713 176.300 -0.082 0.000 1.142 436 D CA -0.166 53.723 54.000 -0.186 0.000 0.847 436 D CB 1.056 41.568 40.800 -0.480 0.000 1.082 436 D HN 0.425 nan 8.370 nan 0.000 0.480 437 Q N 2.530 122.270 119.800 -0.100 0.000 2.491 437 Q HA 0.052 4.392 4.340 -0.000 0.000 0.214 437 Q C -0.091 175.849 176.000 -0.101 0.000 0.970 437 Q CA 0.349 56.110 55.803 -0.071 0.000 0.960 437 Q CB 0.042 28.770 28.738 -0.017 0.000 0.996 437 Q HN 0.427 nan 8.270 nan 0.000 0.524 438 N N 0.337 118.947 118.700 -0.150 0.000 2.305 438 N HA 0.003 4.743 4.740 -0.000 0.000 0.248 438 N C -0.949 174.461 175.510 -0.167 0.000 1.290 438 N CA -0.199 52.766 53.050 -0.142 0.000 0.873 438 N CB 0.489 38.883 38.487 -0.153 0.000 1.261 438 N HN 0.055 nan 8.380 nan 0.000 0.504 439 N N 1.393 119.988 118.700 -0.174 0.000 2.913 439 N HA -0.288 4.452 4.740 -0.000 0.000 0.305 439 N C 0.620 175.976 175.510 -0.257 0.000 1.084 439 N CA 1.155 54.061 53.050 -0.241 0.000 0.811 439 N CB -0.040 38.384 38.487 -0.105 0.000 0.984 439 N HN 0.603 nan 8.380 nan 0.000 0.605 440 R N 0.288 120.592 120.500 -0.326 0.000 2.635 440 R HA 0.409 4.749 4.340 -0.000 0.000 0.241 440 R C 0.755 176.916 176.300 -0.231 0.000 0.941 440 R CA 1.393 57.356 56.100 -0.229 0.000 1.014 440 R CB -0.276 29.916 30.300 -0.181 0.000 1.517 440 R HN 0.805 nan 8.270 nan 0.000 0.594 441 E N 1.442 121.448 120.200 -0.323 0.000 2.782 441 E HA 0.403 4.753 4.350 -0.000 0.000 0.372 441 E C -1.669 174.862 176.600 -0.115 0.000 0.944 441 E CA -0.696 55.591 56.400 -0.188 0.000 0.749 441 E CB -0.774 28.889 29.700 -0.063 0.000 1.453 441 E HN 0.470 nan 8.360 nan 0.000 0.402 442 H N 0.321 119.434 119.070 0.071 0.000 2.582 442 H HA 0.454 5.010 4.556 -0.000 0.000 0.345 442 H C 0.545 175.961 175.328 0.147 0.000 1.104 442 H CA -0.666 55.473 56.048 0.151 0.000 1.390 442 H CB 1.790 31.613 29.762 0.101 0.000 1.461 442 H HN 0.389 nan 8.280 nan 0.000 0.551 443 V N 5.741 125.833 119.914 0.297 0.000 2.415 443 V HA 0.078 4.198 4.120 -0.000 0.000 0.267 443 V C 0.737 176.860 176.094 0.048 0.000 1.042 443 V CA 0.143 62.434 62.300 -0.014 0.000 1.000 443 V CB -0.105 31.510 31.823 -0.347 0.000 1.015 443 V HN 0.538 nan 8.190 nan 0.000 0.478 444 I N 4.351 124.947 120.570 0.043 0.000 2.608 444 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 444 I C -1.281 174.915 176.117 0.132 0.000 1.049 444 I CA -0.277 61.111 61.300 0.145 0.000 1.063 444 I CB 2.265 40.340 38.000 0.125 0.000 1.248 444 I HN 0.626 nan 8.210 nan 0.000 0.424 445 D N 4.866 125.413 120.400 0.245 0.000 2.609 445 D HA 0.820 5.460 4.640 -0.000 0.000 0.239 445 D C -1.778 174.606 176.300 0.140 0.000 1.229 445 D CA -0.180 53.948 54.000 0.212 0.000 0.808 445 D CB 2.528 43.546 40.800 0.363 0.000 1.448 445 D HN 0.802 nan 8.370 nan 0.000 0.433 446 A N 0.684 123.560 122.820 0.094 0.000 2.594 446 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 446 A C -1.758 175.867 177.584 0.068 0.000 1.105 446 A CA -0.705 51.314 52.037 -0.030 0.000 0.694 446 A CB 1.192 20.153 19.000 -0.064 0.000 1.291 446 A HN 0.713 nan 8.150 nan 0.000 0.410 447 F N -1.352 118.577 119.950 -0.035 0.000 2.703 447 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 447 F C -0.969 174.775 175.800 -0.093 0.000 1.126 447 F CA -0.998 56.976 58.000 -0.042 0.000 0.959 447 F CB 1.171 40.165 39.000 -0.009 0.000 1.297 447 F HN 0.568 nan 8.300 nan 0.000 0.441 448 R N 2.110 122.737 120.500 0.212 0.000 2.294 448 R HA 0.523 4.863 4.340 -0.000 0.000 0.319 448 R C -2.696 173.642 176.300 0.064 0.000 0.984 448 R CA -1.698 54.428 56.100 0.045 0.000 0.861 448 R CB 1.379 31.666 30.300 -0.023 0.000 1.104 448 R HN 0.394 nan 8.270 nan 0.000 0.451 449 P HA -0.124 nan 4.420 nan 0.000 0.263 449 P C -0.702 176.414 177.300 -0.307 0.000 1.175 449 P CA 0.240 62.987 63.100 -0.589 0.000 0.761 449 P CB 0.430 31.564 31.700 -0.943 0.000 0.794 450 D N 3.155 123.469 120.400 -0.144 0.000 2.453 450 D HA 0.007 4.647 4.640 -0.000 0.000 0.223 450 D C 1.077 177.483 176.300 0.176 0.000 1.183 450 D CA -0.074 53.973 54.000 0.078 0.000 0.933 450 D CB -0.013 40.885 40.800 0.163 0.000 1.038 450 D HN -0.052 nan 8.370 nan 0.000 0.513 451 V N 3.161 123.130 119.914 0.091 0.000 2.495 451 V HA -0.334 3.786 4.120 -0.000 0.000 0.260 451 V C 2.459 178.662 176.094 0.181 0.000 1.097 451 V CA 2.487 64.871 62.300 0.140 0.000 1.105 451 V CB -1.116 30.753 31.823 0.077 0.000 0.678 451 V HN 0.809 nan 8.190 nan 0.000 0.469 452 T N -3.873 110.773 114.554 0.153 0.000 3.081 452 T HA 0.036 4.385 4.350 -0.000 0.000 0.255 452 T C 1.062 175.848 174.700 0.143 0.000 1.113 452 T CA 0.758 62.934 62.100 0.127 0.000 1.082 452 T CB 0.001 68.922 68.868 0.088 0.000 0.939 452 T HN 0.355 nan 8.240 nan 0.000 0.506 453 S N 1.889 117.717 115.700 0.214 0.000 2.564 453 S HA 0.260 4.730 4.470 -0.000 0.000 0.278 453 S C 1.376 176.045 174.600 0.115 0.000 1.333 453 S CA -0.112 58.196 58.200 0.179 0.000 1.048 453 S CB 0.592 63.961 63.200 0.281 0.000 0.900 453 S HN 0.600 nan 8.310 nan 0.000 0.505 454 S N 3.244 118.953 115.700 0.015 0.000 2.720 454 S HA 0.060 4.530 4.470 -0.000 0.000 0.222 454 S C 1.139 175.663 174.600 -0.126 0.000 0.958 454 S CA 0.238 58.421 58.200 -0.030 0.000 0.943 454 S CB -0.091 63.085 63.200 -0.040 0.000 0.779 454 S HN 0.526 nan 8.310 nan 0.000 0.526 455 S N 0.456 115.993 115.700 -0.271 0.000 2.492 455 S HA 0.343 4.813 4.470 -0.000 0.000 0.218 455 S C 0.316 174.500 174.600 -0.692 0.000 1.016 455 S CA -0.076 57.777 58.200 -0.578 0.000 0.916 455 S CB -0.216 62.442 63.200 -0.903 0.000 0.791 455 S HN 0.698 nan 8.310 nan 0.000 0.513 456 F N 1.542 121.596 119.950 0.173 0.000 2.708 456 F HA 0.393 4.920 4.527 -0.000 0.000 0.300 456 F C 0.650 176.668 175.800 0.363 0.000 1.118 456 F CA -0.579 57.607 58.000 0.309 0.000 1.307 456 F CB 0.316 39.537 39.000 0.368 0.000 0.986 456 F HN -0.062 nan 8.300 nan 0.000 0.522 457 Q N 0.920 120.878 119.800 0.263 0.000 2.212 457 Q HA 0.267 4.607 4.340 -0.000 0.000 0.238 457 Q C 0.206 176.157 176.000 -0.081 0.000 0.955 457 Q CA -0.813 55.094 55.803 0.172 0.000 0.906 457 Q CB 1.163 29.927 28.738 0.043 0.000 1.215 457 Q HN 0.276 nan 8.270 nan 0.000 0.478 458 R N 2.973 123.189 120.500 -0.472 0.000 2.473 458 R HA 0.058 4.398 4.340 -0.000 0.000 0.315 458 R C -1.932 173.972 176.300 -0.660 0.000 0.972 458 R CA -0.838 54.462 56.100 -1.334 0.000 1.047 458 R CB 0.007 29.445 30.300 -1.437 0.000 0.932 458 R HN 0.299 nan 8.270 nan 0.000 0.411 459 P HA -0.104 nan 4.420 nan 0.000 0.265 459 P C -0.103 177.054 177.300 -0.238 0.000 1.187 459 P CA 0.085 63.011 63.100 -0.289 0.000 0.766 459 P CB 1.068 32.642 31.700 -0.210 0.000 0.820 460 V N 2.507 122.317 119.914 -0.174 0.000 3.151 460 V HA 0.054 4.174 4.120 -0.000 0.000 0.241 460 V C 1.211 177.238 176.094 -0.113 0.000 1.173 460 V CA 0.918 63.138 62.300 -0.134 0.000 1.154 460 V CB -0.499 31.257 31.823 -0.112 0.000 0.898 460 V HN 0.535 nan 8.190 nan 0.000 0.473 461 N N 0.632 119.262 118.700 -0.117 0.000 2.478 461 N HA 0.119 4.859 4.740 -0.000 0.000 0.275 461 N C 0.508 175.945 175.510 -0.123 0.000 1.221 461 N CA -0.314 52.671 53.050 -0.107 0.000 0.979 461 N CB 0.894 39.320 38.487 -0.102 0.000 1.202 461 N HN 0.008 nan 8.380 nan 0.000 0.564 462 D N 0.274 120.600 120.400 -0.123 0.000 2.133 462 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 462 D C -0.124 176.067 176.300 -0.181 0.000 0.997 462 D CA 1.769 55.682 54.000 -0.144 0.000 0.840 462 D CB 0.306 41.014 40.800 -0.154 0.000 0.947 462 D HN 0.385 nan 8.370 nan 0.000 0.452 463 M N -0.458 119.031 119.600 -0.185 0.000 2.518 463 M HA 0.283 4.763 4.480 -0.000 0.000 0.300 463 M C -0.382 175.814 176.300 -0.172 0.000 1.175 463 M CA -0.957 54.219 55.300 -0.207 0.000 0.890 463 M CB 2.290 34.747 32.600 -0.240 0.000 1.710 463 M HN -0.307 nan 8.290 nan 0.000 0.453 464 N N 0.859 119.443 118.700 -0.193 0.000 2.418 464 N HA 0.535 5.275 4.740 -0.000 0.000 0.283 464 N C -0.726 174.681 175.510 -0.171 0.000 1.267 464 N CA -0.335 52.604 53.050 -0.185 0.000 0.975 464 N CB 0.607 38.961 38.487 -0.222 0.000 1.167 464 N HN 0.538 nan 8.380 nan 0.000 0.581 465 I N 1.092 121.558 120.570 -0.174 0.000 2.496 465 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 465 I C 0.750 176.771 176.117 -0.161 0.000 1.080 465 I CA -0.535 60.677 61.300 -0.147 0.000 1.404 465 I CB 0.541 38.463 38.000 -0.130 0.000 1.403 465 I HN 0.428 nan 8.210 nan 0.000 0.539 466 A N 5.326 128.080 122.820 -0.110 0.000 2.531 466 A HA 0.303 4.623 4.320 -0.000 0.000 0.236 466 A C 0.229 177.842 177.584 0.049 0.000 1.062 466 A CA 0.255 52.271 52.037 -0.035 0.000 0.760 466 A CB 0.309 19.252 19.000 -0.096 0.000 0.995 466 A HN 0.695 nan 8.150 nan 0.000 0.501 467 S N 1.073 116.920 115.700 0.244 0.000 2.540 467 S HA 0.837 5.307 4.470 -0.000 0.000 0.275 467 S C 0.054 174.850 174.600 0.326 0.000 1.123 467 S CA 0.531 58.887 58.200 0.260 0.000 0.907 467 S CB 1.420 64.657 63.200 0.061 0.000 1.081 467 S HN 2.355 nan 8.310 nan 0.000 0.476 468 G N 1.646 110.487 108.800 0.069 0.000 2.601 468 G HA2 0.215 4.175 3.960 -0.000 0.000 0.080 468 G HA3 0.215 4.175 3.960 -0.000 0.000 0.080 468 G C -1.437 173.285 174.900 -0.296 0.000 1.046 468 G CA 0.267 45.265 45.100 -0.169 0.000 1.143 468 G HN 1.098 nan 8.290 nan 0.000 0.507 469 C N 2.225 121.249 119.300 -0.460 0.000 2.386 469 C HA 0.543 5.002 4.460 -0.000 0.000 0.318 469 C C -1.372 173.372 174.990 -0.411 0.000 1.128 469 C CA -0.684 58.172 59.018 -0.271 0.000 1.438 469 C CB 1.446 29.212 27.740 0.043 0.000 1.987 469 C HN 0.493 nan 8.230 nan 0.000 0.426 470 P HA -0.010 nan 4.420 nan 0.000 0.217 470 P C 0.594 177.856 177.300 -0.063 0.000 1.151 470 P CA 1.165 64.197 63.100 -0.114 0.000 0.828 470 P CB 0.199 31.920 31.700 0.036 0.000 0.788 471 L N -2.090 119.052 121.223 -0.136 0.000 2.978 471 L HA 0.239 4.579 4.340 -0.000 0.000 0.239 471 L C 1.327 178.042 176.870 -0.259 0.000 1.293 471 L CA -0.384 54.233 54.840 -0.372 0.000 1.085 471 L CB -0.616 41.198 42.059 -0.408 0.000 1.432 471 L HN -0.101 nan 8.230 nan 0.000 0.512 472 F N 1.047 120.873 119.950 -0.206 0.000 2.091 472 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 472 F C 0.949 176.696 175.800 -0.088 0.000 1.103 472 F CA 0.579 58.508 58.000 -0.118 0.000 1.228 472 F CB 0.174 39.135 39.000 -0.066 0.000 0.984 472 F HN 0.307 nan 8.300 nan 0.000 0.477 473 C N 0.579 119.816 119.300 -0.105 0.000 3.006 473 C HA 0.475 4.935 4.460 -0.000 0.000 0.359 473 C C -2.840 172.279 174.990 0.214 0.000 1.103 473 C CA -1.683 57.253 59.018 -0.136 0.000 1.286 473 C CB 1.013 28.562 27.740 -0.319 0.000 1.694 473 C HN 0.079 nan 8.230 nan 0.000 0.511 474 P HA 0.108 nan 4.420 nan 0.000 0.268 474 P C 0.785 178.095 177.300 0.016 0.000 1.204 474 P CA 0.138 63.322 63.100 0.140 0.000 0.768 474 P CB 0.783 32.517 31.700 0.057 0.000 0.842 475 V N 2.784 122.677 119.914 -0.035 0.000 2.332 475 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 475 V C 2.227 178.331 176.094 0.016 0.000 1.055 475 V CA 2.835 65.141 62.300 0.010 0.000 1.038 475 V CB -1.342 30.475 31.823 -0.011 0.000 0.651 475 V HN 0.701 nan 8.190 nan 0.000 0.450 476 S N 0.230 115.923 115.700 -0.011 0.000 2.402 476 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 476 S C 1.909 176.521 174.600 0.020 0.000 1.021 476 S CA 1.471 59.676 58.200 0.007 0.000 0.974 476 S CB -0.452 62.744 63.200 -0.007 0.000 0.800 476 S HN 0.497 nan 8.310 nan 0.000 0.484 477 K N 2.053 122.450 120.400 -0.005 0.000 2.218 477 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 477 K C 1.623 178.220 176.600 -0.005 0.000 1.046 477 K CA 1.832 58.106 56.287 -0.022 0.000 0.933 477 K CB -0.398 32.036 32.500 -0.110 0.000 0.728 477 K HN 0.842 nan 8.250 nan 0.000 0.454 478 M N -4.039 115.560 119.600 -0.001 0.000 2.848 478 M HA 0.440 4.920 4.480 -0.000 0.000 0.166 478 M C 1.571 177.942 176.300 0.118 0.000 1.702 478 M CA 0.433 55.770 55.300 0.063 0.000 1.731 478 M CB -0.638 31.952 32.600 -0.017 0.000 0.906 478 M HN -0.130 nan 8.290 nan 0.000 0.732 479 E N 0.833 121.145 120.200 0.187 0.000 3.634 479 E HA -0.378 3.972 4.350 -0.000 0.000 0.497 479 E C 1.852 178.553 176.600 0.168 0.000 1.685 479 E CA 4.238 60.788 56.400 0.249 0.000 1.187 479 E CB -2.364 27.433 29.700 0.161 0.000 1.087 479 E HN 1.206 nan 8.360 nan 0.000 0.369 480 A N -0.383 122.503 122.820 0.110 0.000 2.030 480 A HA -0.066 4.254 4.320 -0.000 0.000 0.266 480 A C 2.476 180.105 177.584 0.076 0.000 2.529 480 A CA 4.881 56.966 52.037 0.079 0.000 0.955 480 A CB -1.427 17.608 19.000 0.058 0.000 0.765 480 A HN 2.286 nan 8.150 nan 0.000 0.502 481 K N -3.598 116.843 120.400 0.068 0.000 2.941 481 K HA 0.391 4.711 4.320 -0.000 0.000 0.249 481 K C 0.841 177.472 176.600 0.051 0.000 2.165 481 K CA 1.244 57.562 56.287 0.051 0.000 1.282 481 K CB -0.749 31.771 32.500 0.033 0.000 2.449 481 K HN 0.913 nan 8.250 nan 0.000 0.426 482 N N -0.146 118.582 118.700 0.047 0.000 1.276 482 N HA -0.218 4.521 4.740 -0.000 0.000 0.137 482 N C 0.643 176.138 175.510 -0.025 0.000 0.642 482 N CA 2.910 55.986 53.050 0.043 0.000 0.986 482 N CB -1.379 37.198 38.487 0.150 0.000 1.277 482 N HN 0.660 nan 8.380 nan 0.000 0.495 483 S N -3.142 112.506 115.700 -0.086 0.000 2.822 483 S HA 0.292 4.762 4.470 -0.000 0.000 0.251 483 S C -0.068 174.357 174.600 -0.290 0.000 0.946 483 S CA -0.381 57.697 58.200 -0.203 0.000 1.377 483 S CB 0.185 63.218 63.200 -0.278 0.000 1.230 483 S HN 0.439 nan 8.310 nan 0.000 0.671 484 Y N 1.203 121.479 120.300 -0.041 0.000 2.397 484 Y HA 0.276 4.826 4.550 -0.000 0.000 0.292 484 Y C 0.916 176.743 175.900 -0.121 0.000 1.115 484 Y CA 0.314 58.385 58.100 -0.049 0.000 1.208 484 Y CB 0.344 38.769 38.460 -0.057 0.000 1.046 484 Y HN 0.038 nan 8.280 nan 0.000 0.552 485 V N 2.435 122.328 119.914 -0.035 0.000 2.333 485 V HA 0.387 4.506 4.120 -0.000 0.000 0.274 485 V C -0.264 175.792 176.094 -0.062 0.000 1.028 485 V CA -0.779 61.414 62.300 -0.178 0.000 0.851 485 V CB 1.022 32.668 31.823 -0.294 0.000 1.000 485 V HN 0.110 nan 8.190 nan 0.000 0.456 486 R N 3.577 124.059 120.500 -0.030 0.000 2.575 486 R HA 0.361 4.701 4.340 -0.000 0.000 0.293 486 R C -0.614 175.699 176.300 0.023 0.000 0.983 486 R CA -0.461 55.644 56.100 0.007 0.000 0.887 486 R CB 1.287 31.601 30.300 0.023 0.000 1.184 486 R HN 0.783 nan 8.270 nan 0.000 0.445 487 D N 2.948 123.363 120.400 0.024 0.000 2.837 487 D HA -0.217 4.423 4.640 -0.000 0.000 0.230 487 D C -0.589 175.727 176.300 0.027 0.000 1.152 487 D CA 1.881 55.899 54.000 0.029 0.000 0.736 487 D CB -0.636 40.188 40.800 0.039 0.000 1.084 487 D HN 0.936 nan 8.370 nan 0.000 0.429 488 D N -1.620 118.799 120.400 0.031 0.000 2.716 488 D HA -0.169 4.470 4.640 -0.000 0.000 0.239 488 D C -0.577 175.743 176.300 0.034 0.000 1.125 488 D CA 1.427 55.465 54.000 0.065 0.000 0.681 488 D CB -0.899 39.944 40.800 0.071 0.000 1.070 488 D HN 0.714 nan 8.370 nan 0.000 0.432 489 A N -0.258 122.523 122.820 -0.064 0.000 2.612 489 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 489 A C -0.472 176.931 177.584 -0.301 0.000 1.075 489 A CA -0.446 51.483 52.037 -0.181 0.000 0.680 489 A CB 1.271 20.139 19.000 -0.220 0.000 1.279 489 A HN 0.703 nan 8.150 nan 0.000 0.411 490 I N -2.553 117.758 120.570 -0.431 0.000 3.042 490 I HA 0.930 5.100 4.170 -0.000 0.000 0.310 490 I C -1.665 174.171 176.117 -0.470 0.000 1.117 490 I CA -1.091 60.011 61.300 -0.329 0.000 1.003 490 I CB 2.231 40.009 38.000 -0.369 0.000 1.228 490 I HN 0.425 nan 8.210 nan 0.000 0.443 491 F N 3.991 123.901 119.950 -0.066 0.000 2.529 491 F HA 0.616 5.143 4.527 -0.000 0.000 0.320 491 F C -0.364 175.442 175.800 0.010 0.000 1.118 491 F CA -0.710 57.263 58.000 -0.045 0.000 0.915 491 F CB 1.991 40.970 39.000 -0.035 0.000 1.161 491 F HN 0.172 nan 8.300 nan 0.000 0.445 492 I N 3.151 123.830 120.570 0.181 0.000 2.404 492 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 492 I C -0.495 175.747 176.117 0.209 0.000 0.992 492 I CA -0.812 60.618 61.300 0.216 0.000 1.149 492 I CB 1.887 40.058 38.000 0.285 0.000 1.315 492 I HN 0.574 nan 8.210 nan 0.000 0.446 493 K N 4.764 125.249 120.400 0.141 0.000 2.397 493 K HA 0.803 5.123 4.320 -0.000 0.000 0.253 493 K C -1.315 175.322 176.600 0.061 0.000 0.932 493 K CA -0.469 55.856 56.287 0.063 0.000 0.795 493 K CB 2.258 34.752 32.500 -0.010 0.000 1.159 493 K HN 0.755 nan 8.250 nan 0.000 0.424 494 A N 5.072 127.916 122.820 0.040 0.000 2.342 494 A HA 0.687 5.007 4.320 -0.000 0.000 0.323 494 A C -0.892 176.687 177.584 -0.008 0.000 1.125 494 A CA -0.859 51.199 52.037 0.034 0.000 0.785 494 A CB 0.576 19.641 19.000 0.108 0.000 1.221 494 A HN 0.736 nan 8.150 nan 0.000 0.463 495 I N 2.805 123.374 120.570 -0.002 0.000 2.439 495 I HA 0.283 4.453 4.170 -0.000 0.000 0.283 495 I C -0.906 175.210 176.117 -0.003 0.000 1.023 495 I CA -0.752 60.551 61.300 0.005 0.000 1.100 495 I CB 1.952 39.939 38.000 -0.021 0.000 1.238 495 I HN 0.286 nan 8.210 nan 0.000 0.445 496 V N 5.165 125.133 119.914 0.090 0.000 2.364 496 V HA 0.145 4.264 4.120 -0.000 0.000 0.272 496 V C 0.435 176.551 176.094 0.038 0.000 1.036 496 V CA -0.516 61.827 62.300 0.071 0.000 0.880 496 V CB 1.342 33.323 31.823 0.264 0.000 0.991 496 V HN 0.717 nan 8.190 nan 0.000 0.460 497 D N 3.861 124.233 120.400 -0.047 0.000 2.400 497 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 497 D C 0.370 176.658 176.300 -0.019 0.000 1.157 497 D CA 0.063 54.036 54.000 -0.044 0.000 0.889 497 D CB 1.223 41.969 40.800 -0.090 0.000 1.199 497 D HN 0.488 nan 8.370 nan 0.000 0.436 498 L N 2.253 123.475 121.223 -0.002 0.000 2.959 498 L HA 0.103 4.443 4.340 -0.000 0.000 0.259 498 L C 0.642 177.509 176.870 -0.004 0.000 1.185 498 L CA -0.264 54.586 54.840 0.017 0.000 0.998 498 L CB 0.461 42.550 42.059 0.051 0.000 1.337 498 L HN 0.259 nan 8.230 nan 0.000 0.555 499 T N 0.923 115.458 114.554 -0.032 0.000 2.871 499 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 499 T C 1.286 175.962 174.700 -0.039 0.000 0.998 499 T CA 1.180 63.259 62.100 -0.035 0.000 1.162 499 T CB 0.918 69.757 68.868 -0.049 0.000 0.947 499 T HN 0.624 nan 8.240 nan 0.000 0.536 500 G N 2.401 111.187 108.800 -0.023 0.000 2.176 500 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 500 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 500 G C 0.049 174.946 174.900 -0.005 0.000 0.979 500 G CA 0.037 45.124 45.100 -0.022 0.000 0.641 500 G HN 0.640 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.229 121.223 0.011 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.860 54.840 0.033 0.000 0.813 501 L CB 0.000 42.103 42.059 0.073 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502