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_D 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 0.000 177.586 177.584 0.003 0.000 1.274 334 A CA 0.000 52.037 52.037 0.001 0.000 0.836 334 A CB 0.000 19.000 19.000 0.001 0.000 0.831 335 M N 0.298 119.901 119.600 0.004 0.000 2.146 335 M HA 0.114 4.595 4.480 0.000 0.000 0.256 335 M C 2.384 178.688 176.300 0.008 0.000 1.075 335 M CA 3.239 58.543 55.300 0.007 0.000 1.082 335 M CB -2.239 30.365 32.600 0.007 0.000 1.355 335 M HN 1.709 nan 8.290 nan 0.000 0.402 336 A N 0.601 123.425 122.820 0.006 0.000 1.855 336 A HA 0.094 4.414 4.320 0.000 0.000 0.215 336 A C 2.149 179.737 177.584 0.006 0.000 1.191 336 A CA 2.446 54.487 52.037 0.007 0.000 0.613 336 A CB -1.733 17.269 19.000 0.004 0.000 0.829 336 A HN 0.926 nan 8.150 nan 0.000 0.442 337 D N -0.366 120.035 120.400 0.002 0.000 2.182 337 D HA -0.057 4.583 4.640 0.000 0.000 0.201 337 D C 1.921 178.224 176.300 0.004 0.000 0.986 337 D CA 1.667 55.666 54.000 -0.000 0.000 0.847 337 D CB -0.438 40.360 40.800 -0.004 0.000 0.942 337 D HN 0.339 nan 8.370 nan 0.000 0.467 338 L N 0.618 121.845 121.223 0.007 0.000 2.027 338 L HA 0.097 4.437 4.340 0.000 0.000 0.206 338 L C 2.914 179.794 176.870 0.016 0.000 1.074 338 L CA 2.858 57.705 54.840 0.011 0.000 0.745 338 L CB -0.901 41.165 42.059 0.011 0.000 0.898 338 L HN 0.387 nan 8.230 nan 0.000 0.433 339 E N -0.721 119.489 120.200 0.017 0.000 2.097 339 E HA -0.298 4.052 4.350 0.000 0.000 0.196 339 E C 2.136 178.751 176.600 0.025 0.000 1.000 339 E CA 2.357 58.770 56.400 0.022 0.000 0.804 339 E CB -1.415 28.298 29.700 0.020 0.000 0.740 339 E HN 0.732 nan 8.360 nan 0.000 0.454 340 Q N -0.279 119.533 119.800 0.020 0.000 2.084 340 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 340 Q C 2.661 178.675 176.000 0.024 0.000 0.978 340 Q CA 3.359 59.174 55.803 0.020 0.000 0.844 340 Q CB -1.360 27.383 28.738 0.008 0.000 0.898 340 Q HN 0.926 nan 8.270 nan 0.000 0.426 341 K N 0.172 120.585 120.400 0.021 0.000 2.032 341 K HA 0.012 4.332 4.320 0.000 0.000 0.209 341 K C 2.492 179.116 176.600 0.040 0.000 1.048 341 K CA 1.550 57.854 56.287 0.027 0.000 0.927 341 K CB -1.299 31.215 32.500 0.023 0.000 0.712 341 K HN 0.526 nan 8.250 nan 0.000 0.441 342 V N 0.996 120.933 119.914 0.038 0.000 2.255 342 V HA -0.252 3.868 4.120 0.000 0.000 0.247 342 V C 2.553 178.680 176.094 0.056 0.000 1.051 342 V CA 1.790 64.117 62.300 0.045 0.000 1.018 342 V CB -0.588 31.258 31.823 0.038 0.000 0.641 342 V HN 0.445 nan 8.190 nan 0.000 0.445 343 L N 0.684 121.940 121.223 0.054 0.000 2.081 343 L HA -0.177 4.163 4.340 0.000 0.000 0.212 343 L C 2.865 179.783 176.870 0.080 0.000 1.080 343 L CA 2.472 57.352 54.840 0.066 0.000 0.754 343 L CB -1.552 40.545 42.059 0.063 0.000 0.893 343 L HN 0.573 nan 8.230 nan 0.000 0.433 344 E N -0.596 119.645 120.200 0.069 0.000 2.017 344 E HA -0.247 4.104 4.350 0.000 0.000 0.193 344 E C 2.099 178.765 176.600 0.109 0.000 0.997 344 E CA 1.922 58.368 56.400 0.076 0.000 0.804 344 E CB -0.779 28.952 29.700 0.052 0.000 0.757 344 E HN 0.537 nan 8.360 nan 0.000 0.448 345 M N -0.312 119.350 119.600 0.103 0.000 2.149 345 M HA -0.148 4.332 4.480 0.000 0.000 0.261 345 M C 2.513 178.890 176.300 0.128 0.000 1.064 345 M CA 2.131 57.505 55.300 0.122 0.000 1.102 345 M CB -0.247 32.410 32.600 0.095 0.000 1.369 345 M HN 0.534 nan 8.290 nan 0.000 0.408 346 E N 0.408 120.671 120.200 0.105 0.000 2.106 346 E HA -0.162 4.188 4.350 0.000 0.000 0.192 346 E C 1.893 178.562 176.600 0.114 0.000 0.984 346 E CA 1.321 57.780 56.400 0.098 0.000 0.806 346 E CB 0.081 29.828 29.700 0.079 0.000 0.750 346 E HN 0.488 nan 8.360 nan 0.000 0.458 347 A N 0.835 123.738 122.820 0.138 0.000 1.975 347 A HA 0.012 4.332 4.320 0.000 0.000 0.215 347 A C 1.379 179.120 177.584 0.262 0.000 1.170 347 A CA 0.589 52.734 52.037 0.180 0.000 0.656 347 A CB -0.428 18.706 19.000 0.224 0.000 0.821 347 A HN 0.363 nan 8.150 nan 0.000 0.449 348 S N 0.428 116.270 115.700 0.237 0.000 2.558 348 S HA 0.358 4.829 4.470 0.000 0.000 0.287 348 S C 0.255 174.953 174.600 0.163 0.000 1.321 348 S CA 0.417 58.750 58.200 0.223 0.000 1.048 348 S CB 0.176 63.481 63.200 0.174 0.000 0.844 348 S HN 1.017 nan 8.310 nan 0.000 0.512 349 T N -0.806 113.810 114.554 0.103 0.000 2.865 349 T HA 0.617 4.967 4.350 0.000 0.000 0.294 349 T C -0.964 173.660 174.700 -0.127 0.000 1.119 349 T CA -0.769 61.395 62.100 0.106 0.000 1.007 349 T CB 0.989 69.979 68.868 0.203 0.000 1.225 349 T HN 0.631 nan 8.240 nan 0.000 0.515 350 Y N 0.084 120.527 120.300 0.238 0.000 2.721 350 Y HA 0.287 4.837 4.550 0.000 0.000 0.251 350 Y C 0.560 176.573 175.900 0.187 0.000 1.136 350 Y CA -0.900 57.328 58.100 0.214 0.000 1.142 350 Y CB 0.564 39.053 38.460 0.048 0.000 1.212 350 Y HN 0.793 nan 8.280 nan 0.000 0.565 351 D N -1.859 118.710 120.400 0.281 0.000 2.571 351 D HA 0.253 4.893 4.640 0.000 0.000 0.239 351 D C 1.606 178.036 176.300 0.217 0.000 1.267 351 D CA 0.231 54.361 54.000 0.217 0.000 0.823 351 D CB 0.218 41.111 40.800 0.155 0.000 1.056 351 D HN 0.256 nan 8.370 nan 0.000 0.494 352 G N -0.229 108.754 108.800 0.304 0.000 2.189 352 G HA2 -0.258 3.702 3.960 0.000 0.000 0.267 352 G HA3 -0.258 3.702 3.960 0.000 0.000 0.267 352 G C 0.056 175.093 174.900 0.228 0.000 0.975 352 G CA 0.509 45.816 45.100 0.344 0.000 0.644 352 G HN 0.432 nan 8.290 nan 0.000 0.537 353 V N 0.450 120.443 119.914 0.132 0.000 2.417 353 V HA 0.770 4.890 4.120 0.000 0.000 0.291 353 V C -0.398 175.666 176.094 -0.050 0.000 1.024 353 V CA -0.749 61.566 62.300 0.026 0.000 0.861 353 V CB 1.594 33.436 31.823 0.031 0.000 0.985 353 V HN 0.368 nan 8.190 nan 0.000 0.436 354 F N 5.599 125.310 119.950 -0.398 0.000 2.578 354 F HA 0.738 5.265 4.527 0.000 0.000 0.311 354 F C -0.765 174.905 175.800 -0.217 0.000 1.094 354 F CA -0.828 56.872 58.000 -0.501 0.000 0.923 354 F CB 1.699 39.920 39.000 -1.299 0.000 1.230 354 F HN 0.323 nan 8.300 nan 0.000 0.450 355 I N 5.041 125.192 120.570 -0.698 0.000 2.468 355 I HA 0.141 4.311 4.170 0.000 0.000 0.284 355 I C -1.713 174.151 176.117 -0.422 0.000 1.038 355 I CA -0.574 60.537 61.300 -0.315 0.000 1.083 355 I CB 1.302 39.236 38.000 -0.111 0.000 1.223 355 I HN 0.573 nan 8.210 nan 0.000 0.443 356 W N 8.373 129.495 121.300 -0.297 0.000 2.391 356 W HA 0.415 5.075 4.660 0.000 0.000 0.311 356 W C -0.494 175.941 176.519 -0.141 0.000 1.087 356 W CA -1.278 55.984 57.345 -0.138 0.000 1.209 356 W CB 1.051 30.663 29.460 0.253 0.000 1.273 356 W HN 0.320 nan 8.180 nan 0.000 0.482 357 K N 7.134 127.471 120.400 -0.106 0.000 2.235 357 K HA 0.487 4.807 4.320 0.000 0.000 0.266 357 K C -1.003 175.283 176.600 -0.524 0.000 0.980 357 K CA -0.479 55.463 56.287 -0.576 0.000 0.849 357 K CB 0.641 32.806 32.500 -0.558 0.000 1.098 357 K HN 0.546 nan 8.250 nan 0.000 0.445 358 I N 3.540 123.740 120.570 -0.617 0.000 2.354 358 I HA 0.156 4.326 4.170 0.000 0.000 0.286 358 I C -0.243 175.729 176.117 -0.241 0.000 1.007 358 I CA -0.505 60.530 61.300 -0.441 0.000 1.167 358 I CB 1.829 39.525 38.000 -0.506 0.000 1.320 358 I HN 0.577 nan 8.210 nan 0.000 0.458 359 S N 3.630 119.246 115.700 -0.140 0.000 2.693 359 S HA 0.243 4.713 4.470 0.000 0.000 0.276 359 S C -0.218 174.382 174.600 0.001 0.000 1.192 359 S CA -0.455 57.707 58.200 -0.063 0.000 0.994 359 S CB 0.786 63.960 63.200 -0.043 0.000 1.012 359 S HN 0.706 nan 8.310 nan 0.000 0.550 360 D N 0.302 120.720 120.400 0.031 0.000 2.697 360 D HA -0.166 4.474 4.640 0.000 0.000 0.238 360 D C 0.063 176.399 176.300 0.060 0.000 1.152 360 D CA 0.305 54.328 54.000 0.040 0.000 0.666 360 D CB -1.237 39.571 40.800 0.014 0.000 1.037 360 D HN 0.455 nan 8.370 nan 0.000 0.423 361 F N 0.995 120.909 119.950 -0.060 0.000 2.046 361 F HA -0.188 4.339 4.527 0.000 0.000 0.297 361 F C 2.292 178.071 175.800 -0.036 0.000 1.123 361 F CA 2.260 60.223 58.000 -0.062 0.000 1.199 361 F CB -0.643 38.326 39.000 -0.051 0.000 0.972 361 F HN 0.200 nan 8.300 nan 0.000 0.474 362 A N 0.866 123.669 122.820 -0.029 0.000 1.881 362 A HA -0.304 4.016 4.320 0.000 0.000 0.219 362 A C 2.435 179.924 177.584 -0.158 0.000 1.215 362 A CA 2.392 54.356 52.037 -0.121 0.000 0.648 362 A CB -1.120 17.881 19.000 0.001 0.000 0.832 362 A HN 0.487 nan 8.150 nan 0.000 0.455 363 R N -0.472 119.976 120.500 -0.086 0.000 2.097 363 R HA -0.180 4.160 4.340 0.000 0.000 0.236 363 R C 2.290 178.524 176.300 -0.110 0.000 1.135 363 R CA 2.068 58.123 56.100 -0.076 0.000 0.934 363 R CB -0.397 29.880 30.300 -0.039 0.000 0.846 363 R HN 0.594 nan 8.270 nan 0.000 0.431 364 K N -0.192 120.131 120.400 -0.128 0.000 2.209 364 K HA -0.129 4.191 4.320 0.000 0.000 0.204 364 K C 2.205 178.679 176.600 -0.210 0.000 1.048 364 K CA 0.651 56.856 56.287 -0.137 0.000 0.940 364 K CB -0.072 32.361 32.500 -0.112 0.000 0.729 364 K HN 0.024 nan 8.250 nan 0.000 0.451 365 R N 1.321 121.609 120.500 -0.354 0.000 2.055 365 R HA -0.056 4.284 4.340 0.000 0.000 0.228 365 R C 2.158 178.332 176.300 -0.211 0.000 1.143 365 R CA 1.412 57.267 56.100 -0.408 0.000 0.945 365 R CB -0.300 29.588 30.300 -0.687 0.000 0.841 365 R HN 0.211 nan 8.270 nan 0.000 0.429 366 Q N 0.973 120.671 119.800 -0.170 0.000 2.014 366 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 366 Q C 1.980 177.937 176.000 -0.072 0.000 0.993 366 Q CA 1.737 57.481 55.803 -0.098 0.000 0.850 366 Q CB -0.332 28.360 28.738 -0.076 0.000 0.916 366 Q HN 0.484 nan 8.270 nan 0.000 0.417 367 E N 0.218 120.375 120.200 -0.071 0.000 2.233 367 E HA -0.208 4.142 4.350 0.000 0.000 0.199 367 E C 1.766 178.342 176.600 -0.040 0.000 1.004 367 E CA 1.042 57.414 56.400 -0.047 0.000 0.819 367 E CB -0.084 29.589 29.700 -0.045 0.000 0.738 367 E HN 0.358 nan 8.360 nan 0.000 0.478 368 A N 0.564 123.351 122.820 -0.056 0.000 1.898 368 A HA -0.079 4.241 4.320 0.000 0.000 0.214 368 A C 2.466 180.044 177.584 -0.010 0.000 1.183 368 A CA 0.796 52.815 52.037 -0.030 0.000 0.622 368 A CB -0.405 18.567 19.000 -0.046 0.000 0.824 368 A HN 0.099 nan 8.150 nan 0.000 0.444 369 V N 0.195 120.091 119.914 -0.030 0.000 2.237 369 V HA -0.247 3.874 4.120 0.000 0.000 0.245 369 V C 2.987 179.075 176.094 -0.010 0.000 1.046 369 V CA 1.978 64.266 62.300 -0.019 0.000 1.007 369 V CB -1.400 30.403 31.823 -0.034 0.000 0.638 369 V HN 0.566 nan 8.190 nan 0.000 0.445 370 A N -0.485 122.326 122.820 -0.016 0.000 2.186 370 A HA 0.119 4.439 4.320 0.000 0.000 0.219 370 A C 2.163 179.746 177.584 -0.002 0.000 1.159 370 A CA 1.659 53.689 52.037 -0.010 0.000 0.680 370 A CB -0.980 18.011 19.000 -0.015 0.000 0.787 370 A HN 1.439 nan 8.150 nan 0.000 0.467 371 G N -1.541 107.261 108.800 0.003 0.000 2.179 371 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 371 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 371 G C 1.047 175.952 174.900 0.009 0.000 0.977 371 G CA 0.858 45.965 45.100 0.013 0.000 0.641 371 G HN 0.577 nan 8.290 nan 0.000 0.533 372 R N -0.208 120.292 120.500 0.000 0.000 2.066 372 R HA 0.257 4.597 4.340 0.000 0.000 0.232 372 R C 1.060 177.360 176.300 -0.001 0.000 1.131 372 R CA 1.547 57.647 56.100 -0.001 0.000 0.955 372 R CB 0.017 30.313 30.300 -0.007 0.000 0.851 372 R HN 0.510 nan 8.270 nan 0.000 0.432 373 I N 0.341 120.907 120.570 -0.008 0.000 2.583 373 I HA 0.190 4.360 4.170 0.000 0.000 0.276 373 I C -2.175 173.926 176.117 -0.026 0.000 1.089 373 I CA -1.938 59.353 61.300 -0.015 0.000 1.103 373 I CB 2.353 40.343 38.000 -0.017 0.000 1.209 373 I HN -0.135 nan 8.210 nan 0.000 0.484 374 P HA -0.056 nan 4.420 nan 0.000 0.213 374 P C 0.287 177.475 177.300 -0.186 0.000 1.170 374 P CA 0.941 64.047 63.100 0.010 0.000 0.893 374 P CB 0.406 32.157 31.700 0.086 0.000 0.784 375 A N -1.261 121.330 122.820 -0.381 0.000 2.423 375 A HA 0.715 5.035 4.320 0.000 0.000 0.304 375 A C -1.024 176.352 177.584 -0.346 0.000 1.104 375 A CA -0.639 50.979 52.037 -0.698 0.000 0.757 375 A CB 0.991 19.194 19.000 -1.328 0.000 1.313 375 A HN -0.065 nan 8.150 nan 0.000 0.423 376 I N 0.777 121.192 120.570 -0.258 0.000 2.498 376 I HA 0.406 4.577 4.170 0.000 0.000 0.290 376 I C -1.154 174.976 176.117 0.022 0.000 1.032 376 I CA -0.280 61.023 61.300 0.005 0.000 1.073 376 I CB 1.831 39.938 38.000 0.178 0.000 1.251 376 I HN 0.579 nan 8.210 nan 0.000 0.426 377 F N 3.025 123.015 119.950 0.066 0.000 2.370 377 F HA 0.407 4.934 4.527 0.000 0.000 0.324 377 F C 0.959 176.629 175.800 -0.217 0.000 1.116 377 F CA -0.079 57.868 58.000 -0.088 0.000 1.123 377 F CB 1.644 40.562 39.000 -0.137 0.000 1.238 377 F HN 0.457 nan 8.300 nan 0.000 0.536 378 S N 2.278 117.664 115.700 -0.524 0.000 2.621 378 S HA 0.658 5.128 4.470 0.000 0.000 0.302 378 S C -2.864 171.421 174.600 -0.525 0.000 1.093 378 S CA -1.635 55.867 58.200 -1.162 0.000 1.017 378 S CB 1.642 63.550 63.200 -2.153 0.000 1.077 378 S HN 0.326 nan 8.310 nan 0.000 0.517 379 P HA 0.265 nan 4.420 nan 0.000 0.269 379 P C -0.307 176.810 177.300 -0.305 0.000 1.215 379 P CA -0.195 62.818 63.100 -0.146 0.000 0.780 379 P CB 0.306 32.057 31.700 0.086 0.000 0.898 380 A N 2.279 124.941 122.820 -0.264 0.000 2.313 380 A HA 0.633 4.953 4.320 0.000 0.000 0.261 380 A C -0.049 177.339 177.584 -0.327 0.000 1.090 380 A CA -0.109 51.664 52.037 -0.439 0.000 0.807 380 A CB -0.372 18.352 19.000 -0.460 0.000 1.055 380 A HN 0.614 nan 8.150 nan 0.000 0.492 381 F N -2.201 117.324 119.950 -0.708 0.000 2.745 381 F HA 0.818 5.345 4.527 0.000 0.000 0.316 381 F C -1.606 173.771 175.800 -0.705 0.000 1.155 381 F CA -1.411 56.294 58.000 -0.492 0.000 0.937 381 F CB 1.009 39.862 39.000 -0.245 0.000 1.361 381 F HN 0.470 nan 8.300 nan 0.000 0.472 382 Y N -0.926 119.347 120.300 -0.044 0.000 2.609 382 Y HA 0.472 5.022 4.550 0.000 0.000 0.342 382 Y C 1.204 177.221 175.900 0.196 0.000 1.058 382 Y CA -0.742 57.349 58.100 -0.014 0.000 1.055 382 Y CB 1.705 40.140 38.460 -0.042 0.000 1.292 382 Y HN 0.762 nan 8.280 nan 0.000 0.476 383 T N -2.884 111.907 114.554 0.395 0.000 2.985 383 T HA 0.189 4.539 4.350 0.000 0.000 0.266 383 T C 0.425 175.307 174.700 0.302 0.000 1.076 383 T CA 0.962 63.280 62.100 0.364 0.000 1.135 383 T CB -0.245 68.875 68.868 0.420 0.000 0.890 383 T HN 0.635 nan 8.240 nan 0.000 0.480 384 S N -0.961 114.927 115.700 0.312 0.000 2.636 384 S HA 0.589 5.059 4.470 0.000 0.000 0.268 384 S C 0.308 175.049 174.600 0.235 0.000 1.159 384 S CA -0.935 57.410 58.200 0.242 0.000 0.815 384 S CB 1.952 65.248 63.200 0.161 0.000 1.130 384 S HN 0.001 nan 8.310 nan 0.000 0.471 385 R N 0.172 120.693 120.500 0.034 0.000 2.119 385 R HA -0.049 4.292 4.340 0.000 0.000 0.246 385 R C 0.162 176.135 176.300 -0.545 0.000 1.146 385 R CA 2.130 58.002 56.100 -0.381 0.000 0.962 385 R CB -0.794 29.163 30.300 -0.573 0.000 0.863 385 R HN 0.765 nan 8.270 nan 0.000 0.442 386 Y N -1.180 119.128 120.300 0.015 0.000 2.669 386 Y HA 0.450 5.001 4.550 0.000 0.000 0.302 386 Y C 0.773 176.686 175.900 0.021 0.000 1.000 386 Y CA -0.302 57.800 58.100 0.003 0.000 1.222 386 Y CB 0.792 39.237 38.460 -0.025 0.000 1.209 386 Y HN 0.118 nan 8.280 nan 0.000 0.571 387 G N -0.937 107.966 108.800 0.172 0.000 2.736 387 G HA2 0.257 4.217 3.960 0.000 0.000 0.229 387 G HA3 0.257 4.217 3.960 0.000 0.000 0.229 387 G C -1.086 173.871 174.900 0.096 0.000 1.380 387 G CA -0.627 44.515 45.100 0.071 0.000 1.040 387 G HN 0.154 nan 8.290 nan 0.000 0.568 388 Y N 0.133 120.567 120.300 0.222 0.000 2.497 388 Y HA 0.273 4.823 4.550 0.000 0.000 0.334 388 Y C 0.976 176.886 175.900 0.016 0.000 1.199 388 Y CA 0.277 58.472 58.100 0.159 0.000 1.425 388 Y CB 0.815 39.380 38.460 0.175 0.000 1.291 388 Y HN 0.214 nan 8.280 nan 0.000 0.562 389 K N 4.556 124.966 120.400 0.017 0.000 2.211 389 K HA 0.568 4.888 4.320 0.000 0.000 0.275 389 K C -1.219 175.030 176.600 -0.586 0.000 1.024 389 K CA -0.282 55.699 56.287 -0.511 0.000 0.887 389 K CB 0.454 32.777 32.500 -0.295 0.000 1.084 389 K HN 0.761 nan 8.250 nan 0.000 0.463 390 M N 2.950 121.966 119.600 -0.974 0.000 2.667 390 M HA 0.496 4.977 4.480 0.000 0.000 0.286 390 M C -0.837 174.741 176.300 -1.202 0.000 1.270 390 M CA -0.930 53.708 55.300 -1.102 0.000 0.826 390 M CB 2.060 33.926 32.600 -1.224 0.000 1.743 390 M HN 0.898 nan 8.290 nan 0.000 0.460 391 C N -0.600 118.157 119.300 -0.905 0.000 3.314 391 C HA 0.869 5.329 4.460 0.000 0.000 0.344 391 C C -1.832 172.943 174.990 -0.359 0.000 1.461 391 C CA -1.114 57.554 59.018 -0.584 0.000 1.249 391 C CB 0.910 28.392 27.740 -0.431 0.000 1.632 391 C HN 0.936 nan 8.230 nan 0.000 0.452 392 L N 1.103 122.159 121.223 -0.279 0.000 2.370 392 L HA 0.752 5.092 4.340 0.000 0.000 0.266 392 L C -0.261 176.516 176.870 -0.155 0.000 1.002 392 L CA -0.558 54.209 54.840 -0.121 0.000 0.818 392 L CB 1.827 43.891 42.059 0.009 0.000 1.325 392 L HN 0.864 nan 8.230 nan 0.000 0.418 393 R N 2.316 122.798 120.500 -0.030 0.000 2.561 393 R HA 0.721 5.061 4.340 0.000 0.000 0.297 393 R C -1.652 174.728 176.300 0.133 0.000 0.969 393 R CA -0.488 55.503 56.100 -0.181 0.000 0.879 393 R CB 2.252 32.265 30.300 -0.477 0.000 1.178 393 R HN 0.684 nan 8.270 nan 0.000 0.445 394 I N 2.917 123.538 120.570 0.084 0.000 2.828 394 I HA 0.430 4.600 4.170 0.000 0.000 0.302 394 I C -1.673 174.409 176.117 -0.059 0.000 1.101 394 I CA -1.062 60.351 61.300 0.188 0.000 1.031 394 I CB 1.955 40.098 38.000 0.238 0.000 1.231 394 I HN 0.690 nan 8.210 nan 0.000 0.427 395 Y N 6.619 127.017 120.300 0.163 0.000 2.447 395 Y HA 0.359 4.909 4.550 0.000 0.000 0.325 395 Y C 0.627 176.586 175.900 0.099 0.000 0.976 395 Y CA -0.615 57.552 58.100 0.112 0.000 1.280 395 Y CB 1.471 40.016 38.460 0.141 0.000 1.104 395 Y HN 0.435 nan 8.280 nan 0.000 0.486 396 L N 2.046 123.346 121.223 0.129 0.000 2.642 396 L HA -0.111 4.229 4.340 0.000 0.000 0.236 396 L C 0.636 177.557 176.870 0.086 0.000 1.169 396 L CA 1.156 56.046 54.840 0.083 0.000 0.851 396 L CB -0.149 41.878 42.059 -0.054 0.000 0.968 396 L HN 0.625 nan 8.230 nan 0.000 0.453 397 N N 0.078 118.864 118.700 0.144 0.000 2.622 397 N HA 0.266 5.006 4.740 0.000 0.000 0.293 397 N C 0.014 175.612 175.510 0.146 0.000 1.788 397 N CA 0.422 53.538 53.050 0.111 0.000 0.860 397 N CB 0.575 39.098 38.487 0.060 0.000 1.388 397 N HN 0.154 nan 8.380 nan 0.000 0.496 398 G N 1.237 110.156 108.800 0.198 0.000 2.954 398 G HA2 -0.198 3.762 3.960 0.000 0.000 0.672 398 G HA3 -0.198 3.762 3.960 0.000 0.000 0.672 398 G C -0.811 174.087 174.900 -0.003 0.000 1.598 398 G CA 0.118 45.307 45.100 0.148 0.000 1.063 398 G HN 0.598 nan 8.290 nan 0.000 0.584 399 D N -0.280 120.033 120.400 -0.145 0.000 2.645 399 D HA 0.694 5.334 4.640 0.000 0.000 0.228 399 D C 1.099 177.323 176.300 -0.126 0.000 1.148 399 D CA 1.408 55.169 54.000 -0.399 0.000 0.860 399 D CB 1.211 41.391 40.800 -1.034 0.000 1.548 399 D HN 1.850 nan 8.370 nan 0.000 0.460 400 G N 1.387 110.118 108.800 -0.115 0.000 2.652 400 G HA2 -0.410 3.550 3.960 0.000 0.000 0.318 400 G HA3 -0.410 3.550 3.960 0.000 0.000 0.318 400 G C 1.286 176.189 174.900 0.004 0.000 1.295 400 G CA 1.624 46.703 45.100 -0.035 0.000 0.999 400 G HN 1.195 nan 8.290 nan 0.000 0.548 401 T N -1.311 113.260 114.554 0.029 0.000 3.026 401 T HA 0.185 4.535 4.350 0.000 0.000 0.271 401 T C 2.013 176.768 174.700 0.091 0.000 1.149 401 T CA 1.834 63.963 62.100 0.047 0.000 1.088 401 T CB -0.330 68.563 68.868 0.042 0.000 0.857 401 T HN 1.784 nan 8.240 nan 0.000 0.551 402 G N 0.184 109.042 108.800 0.097 0.000 2.944 402 G HA2 0.429 4.389 3.960 0.000 0.000 0.220 402 G HA3 0.429 4.389 3.960 0.000 0.000 0.220 402 G C 0.774 175.736 174.900 0.103 0.000 1.100 402 G CA -0.101 45.109 45.100 0.183 0.000 0.780 402 G HN 0.881 nan 8.290 nan 0.000 0.539 403 R N 0.368 120.891 120.500 0.039 0.000 2.644 403 R HA 0.385 4.726 4.340 0.000 0.000 0.265 403 R C 1.823 178.127 176.300 0.007 0.000 0.985 403 R CA 0.947 57.057 56.100 0.016 0.000 1.097 403 R CB -1.145 29.151 30.300 -0.007 0.000 0.931 403 R HN 1.635 nan 8.270 nan 0.000 0.419 404 G N -0.015 108.790 108.800 0.008 0.000 2.382 404 G HA2 -0.389 3.571 3.960 0.000 0.000 0.259 404 G HA3 -0.389 3.571 3.960 0.000 0.000 0.259 404 G C 1.299 176.171 174.900 -0.047 0.000 1.009 404 G CA 2.030 47.122 45.100 -0.013 0.000 0.625 404 G HN 2.073 nan 8.290 nan 0.000 0.541 405 T N -4.758 109.745 114.554 -0.086 0.000 3.028 405 T HA 0.378 4.728 4.350 0.000 0.000 0.250 405 T C 0.887 175.402 174.700 -0.308 0.000 0.979 405 T CA 0.823 62.790 62.100 -0.222 0.000 1.004 405 T CB 0.502 69.165 68.868 -0.341 0.000 1.120 405 T HN 0.480 nan 8.240 nan 0.000 0.482 406 H N 0.153 119.242 119.070 0.032 0.000 2.693 406 H HA 0.601 5.158 4.556 0.000 0.000 0.348 406 H C -0.894 174.487 175.328 0.089 0.000 1.222 406 H CA -1.196 54.880 56.048 0.046 0.000 1.270 406 H CB 1.874 31.660 29.762 0.040 0.000 1.798 406 H HN 0.179 nan 8.280 nan 0.000 0.592 407 L N 1.322 122.718 121.223 0.289 0.000 2.265 407 L HA 0.300 4.640 4.340 0.000 0.000 0.289 407 L C -0.556 176.491 176.870 0.295 0.000 1.033 407 L CA -0.302 54.700 54.840 0.271 0.000 0.814 407 L CB 0.543 42.763 42.059 0.268 0.000 1.203 407 L HN 0.384 nan 8.230 nan 0.000 0.423 408 S N 6.255 122.137 115.700 0.303 0.000 2.508 408 S HA 0.591 5.061 4.470 0.000 0.000 0.284 408 S C -0.601 174.146 174.600 0.246 0.000 1.192 408 S CA -0.535 57.805 58.200 0.233 0.000 1.070 408 S CB 1.641 65.041 63.200 0.335 0.000 1.004 408 S HN 0.611 nan 8.310 nan 0.000 0.493 409 L N 3.776 124.945 121.223 -0.089 0.000 2.439 409 L HA 0.621 4.961 4.340 0.000 0.000 0.270 409 L C -1.945 174.776 176.870 -0.249 0.000 0.972 409 L CA -0.593 54.206 54.840 -0.069 0.000 0.836 409 L CB 0.828 42.656 42.059 -0.386 0.000 1.255 409 L HN 0.574 nan 8.230 nan 0.000 0.404 410 F N 3.451 123.473 119.950 0.120 0.000 2.556 410 F HA 0.478 5.005 4.527 0.000 0.000 0.327 410 F C -0.312 175.608 175.800 0.201 0.000 1.059 410 F CA -0.641 57.447 58.000 0.147 0.000 0.953 410 F CB 1.676 40.732 39.000 0.094 0.000 1.227 410 F HN 0.240 nan 8.300 nan 0.000 0.478 411 F N 1.749 121.878 119.950 0.299 0.000 2.422 411 F HA 0.752 5.279 4.527 0.000 0.000 0.333 411 F C -1.021 174.813 175.800 0.057 0.000 1.095 411 F CA -1.115 57.009 58.000 0.205 0.000 1.038 411 F CB 1.095 40.333 39.000 0.396 0.000 1.156 411 F HN 0.111 nan 8.300 nan 0.000 0.483 412 V N 6.295 125.699 119.914 -0.850 0.000 2.483 412 V HA 0.334 4.454 4.120 0.000 0.000 0.297 412 V C -0.822 174.662 176.094 -1.016 0.000 1.027 412 V CA -0.965 60.912 62.300 -0.705 0.000 0.855 412 V CB 1.427 33.044 31.823 -0.344 0.000 0.995 412 V HN 0.581 nan 8.190 nan 0.000 0.424 413 V N 6.361 125.810 119.914 -0.775 0.000 2.320 413 V HA 0.364 4.484 4.120 0.000 0.000 0.265 413 V C 0.384 176.273 176.094 -0.342 0.000 1.048 413 V CA 0.004 61.939 62.300 -0.609 0.000 0.865 413 V CB 0.757 32.319 31.823 -0.436 0.000 1.043 413 V HN 0.813 nan 8.190 nan 0.000 0.474 414 M N 3.311 122.709 119.600 -0.336 0.000 2.267 414 M HA 0.381 4.861 4.480 0.000 0.000 0.303 414 M C 0.447 176.685 176.300 -0.104 0.000 1.164 414 M CA -0.396 54.764 55.300 -0.234 0.000 1.060 414 M CB 0.818 33.243 32.600 -0.292 0.000 1.455 414 M HN 0.365 nan 8.290 nan 0.000 0.483 415 K N 1.186 121.528 120.400 -0.097 0.000 2.315 415 K HA 0.246 4.566 4.320 0.000 0.000 0.291 415 K C -0.271 176.339 176.600 0.017 0.000 1.074 415 K CA -0.197 56.065 56.287 -0.042 0.000 0.936 415 K CB 0.109 32.565 32.500 -0.074 0.000 1.049 415 K HN 0.810 nan 8.250 nan 0.000 0.471 416 G N 3.900 112.768 108.800 0.114 0.000 2.448 416 G HA2 0.183 4.143 3.960 0.000 0.000 0.285 416 G HA3 0.183 4.143 3.960 0.000 0.000 0.285 416 G C -1.477 173.515 174.900 0.153 0.000 1.176 416 G CA -1.315 43.884 45.100 0.166 0.000 0.852 416 G HN 0.539 nan 8.290 nan 0.000 0.530 417 P HA -0.052 nan 4.420 nan 0.000 0.228 417 P C 0.287 177.663 177.300 0.126 0.000 1.151 417 P CA 0.729 63.903 63.100 0.122 0.000 0.770 417 P CB 0.461 32.237 31.700 0.127 0.000 0.786 418 N N -0.264 118.532 118.700 0.160 0.000 2.238 418 N HA 0.024 4.764 4.740 0.000 0.000 0.235 418 N C 0.610 176.220 175.510 0.165 0.000 1.209 418 N CA -0.201 52.933 53.050 0.140 0.000 0.879 418 N CB 0.184 38.765 38.487 0.156 0.000 1.136 418 N HN -0.001 nan 8.380 nan 0.000 0.517 419 D N 1.839 122.378 120.400 0.232 0.000 2.158 419 D HA -0.138 4.502 4.640 0.000 0.000 0.197 419 D C 1.790 178.335 176.300 0.407 0.000 0.995 419 D CA 0.914 55.170 54.000 0.426 0.000 0.846 419 D CB 0.074 41.050 40.800 0.293 0.000 0.941 419 D HN 0.286 nan 8.370 nan 0.000 0.456 420 A N 0.174 123.115 122.820 0.202 0.000 2.131 420 A HA -0.094 4.226 4.320 0.000 0.000 0.220 420 A C 2.163 179.839 177.584 0.153 0.000 1.158 420 A CA 0.805 52.934 52.037 0.155 0.000 0.665 420 A CB -0.430 18.617 19.000 0.077 0.000 0.795 420 A HN 0.263 nan 8.150 nan 0.000 0.460 421 L N -1.154 120.149 121.223 0.132 0.000 2.616 421 L HA 0.213 4.553 4.340 0.000 0.000 0.229 421 L C -0.385 176.508 176.870 0.039 0.000 1.110 421 L CA -0.457 54.423 54.840 0.068 0.000 0.884 421 L CB 0.041 42.111 42.059 0.018 0.000 1.115 421 L HN 0.165 nan 8.230 nan 0.000 0.481 422 L N 0.411 121.670 121.223 0.060 0.000 2.399 422 L HA 0.476 4.816 4.340 0.000 0.000 0.265 422 L C 0.847 177.651 176.870 -0.110 0.000 1.089 422 L CA 0.005 54.745 54.840 -0.166 0.000 0.802 422 L CB 0.543 42.268 42.059 -0.557 0.000 1.180 422 L HN -0.007 nan 8.230 nan 0.000 0.454 423 R N 1.030 121.435 120.500 -0.159 0.000 2.216 423 R HA 0.467 4.807 4.340 0.000 0.000 0.332 423 R C -1.305 174.881 176.300 -0.189 0.000 1.056 423 R CA -0.418 55.650 56.100 -0.054 0.000 0.901 423 R CB -0.491 29.808 30.300 -0.001 0.000 1.039 423 R HN 0.595 nan 8.270 nan 0.000 0.456 424 W N 2.622 124.042 121.300 0.201 0.000 2.639 424 W HA 0.595 5.255 4.660 0.000 0.000 0.347 424 W C -1.375 175.227 176.519 0.137 0.000 1.067 424 W CA -1.871 55.597 57.345 0.205 0.000 1.218 424 W CB 1.192 30.769 29.460 0.196 0.000 1.393 424 W HN 0.597 nan 8.180 nan 0.000 0.557 425 P HA 0.138 nan 4.420 nan 0.000 0.274 425 P C -0.925 176.552 177.300 0.296 0.000 1.237 425 P CA -0.404 62.986 63.100 0.482 0.000 0.793 425 P CB 0.759 32.677 31.700 0.363 0.000 0.977 426 F N 2.435 122.526 119.950 0.235 0.000 2.571 426 F HA 0.010 4.537 4.527 0.000 0.000 0.390 426 F C 0.737 176.494 175.800 -0.071 0.000 1.043 426 F CA 0.351 58.298 58.000 -0.089 0.000 1.164 426 F CB -0.243 38.857 39.000 0.166 0.000 1.049 426 F HN 0.272 nan 8.300 nan 0.000 0.552 427 N N 4.386 122.707 118.700 -0.632 0.000 2.644 427 N HA 0.141 4.882 4.740 0.000 0.000 0.313 427 N C -1.427 173.702 175.510 -0.634 0.000 1.863 427 N CA -0.290 52.469 53.050 -0.485 0.000 0.918 427 N CB 0.035 38.367 38.487 -0.259 0.000 1.320 427 N HN 0.525 nan 8.380 nan 0.000 0.490 428 Q N 0.770 119.944 119.800 -1.043 0.000 2.333 428 Q HA 0.260 4.600 4.340 0.000 0.000 0.265 428 Q C -0.790 174.940 176.000 -0.450 0.000 0.989 428 Q CA -0.494 54.835 55.803 -0.790 0.000 0.842 428 Q CB 1.400 29.465 28.738 -1.122 0.000 1.262 428 Q HN 0.227 nan 8.270 nan 0.000 0.451 429 K N 1.883 122.089 120.400 -0.323 0.000 2.451 429 K HA 0.221 4.541 4.320 0.000 0.000 0.280 429 K C -0.969 175.403 176.600 -0.379 0.000 1.020 429 K CA -0.003 56.101 56.287 -0.305 0.000 1.008 429 K CB 0.421 32.793 32.500 -0.213 0.000 0.917 429 K HN 0.388 nan 8.250 nan 0.000 0.478 430 V N 3.820 123.347 119.914 -0.645 0.000 2.495 430 V HA 0.259 4.379 4.120 0.000 0.000 0.298 430 V C -0.438 175.310 176.094 -0.577 0.000 1.031 430 V CA -0.753 61.115 62.300 -0.720 0.000 0.871 430 V CB 2.016 33.116 31.823 -1.204 0.000 0.988 430 V HN 0.874 nan 8.190 nan 0.000 0.432 431 T N 6.403 120.785 114.554 -0.287 0.000 2.792 431 T HA 0.683 5.033 4.350 0.000 0.000 0.280 431 T C -0.521 174.150 174.700 -0.049 0.000 0.990 431 T CA -0.291 61.727 62.100 -0.136 0.000 0.960 431 T CB 0.877 69.705 68.868 -0.067 0.000 0.939 431 T HN 0.342 nan 8.240 nan 0.000 0.439 432 L N 3.953 125.191 121.223 0.024 0.000 2.346 432 L HA 0.730 5.070 4.340 0.000 0.000 0.274 432 L C -0.337 176.682 176.870 0.249 0.000 1.007 432 L CA -0.839 54.030 54.840 0.048 0.000 0.818 432 L CB 1.746 43.720 42.059 -0.142 0.000 1.284 432 L HN 0.442 nan 8.230 nan 0.000 0.424 433 M N 3.831 123.594 119.600 0.271 0.000 2.484 433 M HA 0.401 4.881 4.480 0.000 0.000 0.289 433 M C -1.543 175.040 176.300 0.473 0.000 1.206 433 M CA -0.643 54.910 55.300 0.421 0.000 0.892 433 M CB 3.161 35.872 32.600 0.185 0.000 1.712 433 M HN 0.306 nan 8.290 nan 0.000 0.462 434 L N 3.756 125.297 121.223 0.529 0.000 2.337 434 L HA 0.521 4.862 4.340 0.000 0.000 0.269 434 L C -1.236 175.901 176.870 0.445 0.000 1.018 434 L CA -0.208 54.913 54.840 0.469 0.000 0.876 434 L CB 0.628 42.956 42.059 0.449 0.000 1.236 434 L HN 0.634 nan 8.230 nan 0.000 0.436 435 L N 3.144 124.562 121.223 0.326 0.000 2.540 435 L HA 0.109 4.449 4.340 0.000 0.000 0.276 435 L C 0.166 177.188 176.870 0.253 0.000 1.212 435 L CA 0.052 55.072 54.840 0.301 0.000 0.893 435 L CB 0.162 42.274 42.059 0.088 0.000 1.138 435 L HN 0.619 nan 8.230 nan 0.000 0.491 436 D N 2.984 123.505 120.400 0.203 0.000 2.365 436 D HA 0.065 4.705 4.640 0.000 0.000 0.237 436 D C 0.564 176.733 176.300 -0.219 0.000 1.190 436 D CA -0.163 53.568 54.000 -0.449 0.000 0.867 436 D CB 0.918 41.250 40.800 -0.780 0.000 1.050 436 D HN 0.425 nan 8.370 nan 0.000 0.491 437 Q N 2.654 122.342 119.800 -0.187 0.000 2.518 437 Q HA -0.016 4.324 4.340 0.000 0.000 0.217 437 Q C -0.061 175.854 176.000 -0.141 0.000 0.974 437 Q CA 0.414 56.137 55.803 -0.134 0.000 0.971 437 Q CB -0.044 28.648 28.738 -0.077 0.000 0.988 437 Q HN 0.429 nan 8.270 nan 0.000 0.536 438 N N -0.008 118.580 118.700 -0.187 0.000 2.184 438 N HA 0.000 4.741 4.740 0.000 0.000 0.234 438 N C -0.797 174.603 175.510 -0.183 0.000 1.282 438 N CA -0.165 52.788 53.050 -0.162 0.000 0.877 438 N CB 0.550 38.940 38.487 -0.161 0.000 1.184 438 N HN 0.068 nan 8.380 nan 0.000 0.510 439 N N 0.959 119.536 118.700 -0.203 0.000 2.718 439 N HA -0.293 4.447 4.740 0.000 0.000 0.268 439 N C 0.610 175.949 175.510 -0.285 0.000 0.965 439 N CA 1.143 54.052 53.050 -0.235 0.000 0.817 439 N CB -0.267 38.192 38.487 -0.047 0.000 0.914 439 N HN 0.593 nan 8.380 nan 0.000 0.558 440 R N -0.405 119.869 120.500 -0.377 0.000 2.412 440 R HA 0.405 4.745 4.340 0.000 0.000 0.212 440 R C 0.975 177.115 176.300 -0.267 0.000 0.878 440 R CA 1.523 57.469 56.100 -0.256 0.000 1.022 440 R CB -0.138 30.049 30.300 -0.187 0.000 1.265 440 R HN 0.713 nan 8.270 nan 0.000 0.620 441 E N 1.593 121.556 120.200 -0.395 0.000 2.642 441 E HA 0.403 4.754 4.350 0.000 0.000 0.374 441 E C -1.579 174.895 176.600 -0.211 0.000 0.961 441 E CA -0.719 55.542 56.400 -0.232 0.000 0.748 441 E CB -0.634 29.021 29.700 -0.075 0.000 1.516 441 E HN 0.521 nan 8.360 nan 0.000 0.388 442 H N 0.309 119.396 119.070 0.027 0.000 2.525 442 H HA 0.449 5.005 4.556 0.000 0.000 0.339 442 H C 0.514 175.926 175.328 0.140 0.000 1.109 442 H CA -0.652 55.455 56.048 0.099 0.000 1.352 442 H CB 1.775 31.574 29.762 0.063 0.000 1.461 442 H HN 0.379 nan 8.280 nan 0.000 0.533 443 V N 5.590 125.696 119.914 0.321 0.000 2.470 443 V HA 0.110 4.230 4.120 0.000 0.000 0.276 443 V C 0.721 176.863 176.094 0.079 0.000 1.040 443 V CA 0.028 62.350 62.300 0.037 0.000 1.008 443 V CB 0.270 31.948 31.823 -0.242 0.000 0.990 443 V HN 0.564 nan 8.190 nan 0.000 0.477 444 I N 4.123 124.724 120.570 0.052 0.000 2.647 444 I HA 0.706 4.876 4.170 0.000 0.000 0.295 444 I C -1.432 174.775 176.117 0.149 0.000 1.078 444 I CA -0.251 61.145 61.300 0.159 0.000 1.048 444 I CB 2.250 40.327 38.000 0.128 0.000 1.239 444 I HN 0.640 nan 8.210 nan 0.000 0.421 445 D N 4.918 125.486 120.400 0.280 0.000 2.609 445 D HA 0.849 5.490 4.640 0.000 0.000 0.239 445 D C -1.753 174.651 176.300 0.174 0.000 1.229 445 D CA -0.169 53.974 54.000 0.238 0.000 0.808 445 D CB 2.608 43.638 40.800 0.382 0.000 1.448 445 D HN 0.827 nan 8.370 nan 0.000 0.433 446 A N 0.605 123.499 122.820 0.123 0.000 2.612 446 A HA 0.793 5.113 4.320 0.000 0.000 0.293 446 A C -1.835 175.800 177.584 0.086 0.000 1.075 446 A CA -0.726 51.312 52.037 0.003 0.000 0.680 446 A CB 1.110 20.081 19.000 -0.049 0.000 1.279 446 A HN 0.671 nan 8.150 nan 0.000 0.411 447 F N -1.145 118.798 119.950 -0.011 0.000 2.678 447 F HA 0.795 5.322 4.527 0.000 0.000 0.308 447 F C -0.853 174.906 175.800 -0.068 0.000 1.118 447 F CA -0.989 56.997 58.000 -0.022 0.000 0.959 447 F CB 1.199 40.206 39.000 0.011 0.000 1.305 447 F HN 0.588 nan 8.300 nan 0.000 0.443 448 R N 2.159 122.769 120.500 0.183 0.000 2.346 448 R HA 0.534 4.874 4.340 0.000 0.000 0.311 448 R C -2.651 173.685 176.300 0.061 0.000 0.983 448 R CA -1.678 54.433 56.100 0.019 0.000 0.880 448 R CB 1.260 31.532 30.300 -0.047 0.000 1.100 448 R HN 0.395 nan 8.270 nan 0.000 0.453 449 P HA -0.114 nan 4.420 nan 0.000 0.266 449 P C -0.771 176.253 177.300 -0.460 0.000 1.193 449 P CA 0.185 62.855 63.100 -0.717 0.000 0.770 449 P CB 0.459 31.485 31.700 -1.122 0.000 0.836 450 D N 2.319 122.475 120.400 -0.407 0.000 2.479 450 D HA 0.051 4.691 4.640 0.000 0.000 0.218 450 D C 1.051 177.345 176.300 -0.010 0.000 1.131 450 D CA -0.215 53.731 54.000 -0.089 0.000 0.916 450 D CB -0.002 40.827 40.800 0.048 0.000 1.022 450 D HN -0.076 nan 8.370 nan 0.000 0.515 451 V N 3.085 122.979 119.914 -0.033 0.000 2.357 451 V HA -0.359 3.761 4.120 0.000 0.000 0.257 451 V C 2.572 178.747 176.094 0.135 0.000 1.082 451 V CA 2.565 64.899 62.300 0.057 0.000 1.078 451 V CB -1.181 30.660 31.823 0.030 0.000 0.663 451 V HN 0.820 nan 8.190 nan 0.000 0.455 452 T N -3.155 111.464 114.554 0.108 0.000 2.995 452 T HA -0.045 4.305 4.350 0.000 0.000 0.269 452 T C 1.168 175.955 174.700 0.145 0.000 1.091 452 T CA 0.951 63.116 62.100 0.109 0.000 1.128 452 T CB -0.183 68.730 68.868 0.074 0.000 0.891 452 T HN 0.397 nan 8.240 nan 0.000 0.492 453 S N 1.423 117.250 115.700 0.211 0.000 2.579 453 S HA 0.229 4.699 4.470 0.000 0.000 0.275 453 S C 1.613 176.346 174.600 0.222 0.000 1.345 453 S CA -0.019 58.324 58.200 0.238 0.000 1.031 453 S CB 0.702 64.122 63.200 0.365 0.000 0.892 453 S HN 0.628 nan 8.310 nan 0.000 0.529 454 S N 2.874 118.644 115.700 0.116 0.000 2.515 454 S HA -0.028 4.442 4.470 0.000 0.000 0.231 454 S C 1.696 176.293 174.600 -0.004 0.000 0.987 454 S CA 0.860 59.093 58.200 0.056 0.000 0.936 454 S CB -0.299 62.909 63.200 0.012 0.000 0.766 454 S HN 0.576 nan 8.310 nan 0.000 0.528 455 S N 1.115 116.771 115.700 -0.073 0.000 2.423 455 S HA 0.177 4.647 4.470 0.000 0.000 0.231 455 S C 0.387 174.668 174.600 -0.532 0.000 1.014 455 S CA 0.721 58.688 58.200 -0.388 0.000 0.965 455 S CB -0.360 62.456 63.200 -0.639 0.000 0.785 455 S HN 0.703 nan 8.310 nan 0.000 0.495 456 F N 1.295 121.365 119.950 0.200 0.000 2.772 456 F HA 0.400 4.927 4.527 0.000 0.000 0.302 456 F C 0.521 176.558 175.800 0.394 0.000 1.136 456 F CA -0.598 57.602 58.000 0.332 0.000 1.322 456 F CB 0.130 39.368 39.000 0.397 0.000 0.967 456 F HN -0.074 nan 8.300 nan 0.000 0.513 457 Q N 0.923 120.919 119.800 0.327 0.000 2.222 457 Q HA 0.274 4.614 4.340 0.000 0.000 0.252 457 Q C 0.259 176.248 176.000 -0.017 0.000 0.926 457 Q CA -0.802 55.138 55.803 0.228 0.000 0.899 457 Q CB 1.489 30.281 28.738 0.091 0.000 1.250 457 Q HN 0.312 nan 8.270 nan 0.000 0.441 458 R N 2.388 122.661 120.500 -0.379 0.000 2.504 458 R HA 0.024 4.364 4.340 0.000 0.000 0.291 458 R C -2.083 173.823 176.300 -0.656 0.000 0.974 458 R CA -0.739 54.548 56.100 -1.356 0.000 1.077 458 R CB -0.116 29.304 30.300 -1.467 0.000 0.926 458 R HN 0.254 nan 8.270 nan 0.000 0.407 459 P HA -0.085 nan 4.420 nan 0.000 0.266 459 P C -0.295 176.864 177.300 -0.236 0.000 1.195 459 P CA -0.141 62.788 63.100 -0.286 0.000 0.768 459 P CB 0.969 32.545 31.700 -0.208 0.000 0.838 460 V N 1.857 121.672 119.914 -0.166 0.000 3.219 460 V HA 0.079 4.199 4.120 0.000 0.000 0.240 460 V C 0.880 176.910 176.094 -0.107 0.000 1.222 460 V CA 0.945 63.168 62.300 -0.129 0.000 1.181 460 V CB -0.382 31.377 31.823 -0.106 0.000 0.941 460 V HN 0.500 nan 8.190 nan 0.000 0.471 461 N N 0.449 119.084 118.700 -0.108 0.000 2.566 461 N HA 0.103 4.843 4.740 0.000 0.000 0.299 461 N C 0.593 176.036 175.510 -0.113 0.000 1.277 461 N CA -0.184 52.806 53.050 -0.100 0.000 0.965 461 N CB 0.587 39.018 38.487 -0.094 0.000 1.142 461 N HN 0.025 nan 8.380 nan 0.000 0.596 462 D N 0.012 120.342 120.400 -0.117 0.000 2.144 462 D HA -0.026 4.614 4.640 0.000 0.000 0.199 462 D C -0.124 176.080 176.300 -0.160 0.000 0.984 462 D CA 1.615 55.535 54.000 -0.134 0.000 0.834 462 D CB 0.347 41.057 40.800 -0.150 0.000 0.955 462 D HN 0.345 nan 8.370 nan 0.000 0.465 463 M N -0.273 119.231 119.600 -0.160 0.000 2.501 463 M HA 0.284 4.765 4.480 0.000 0.000 0.293 463 M C -0.397 175.815 176.300 -0.146 0.000 1.192 463 M CA -0.965 54.233 55.300 -0.170 0.000 0.886 463 M CB 2.302 34.798 32.600 -0.173 0.000 1.710 463 M HN -0.315 nan 8.290 nan 0.000 0.457 464 N N 0.825 119.424 118.700 -0.169 0.000 2.418 464 N HA 0.530 5.270 4.740 0.000 0.000 0.283 464 N C -0.728 174.693 175.510 -0.149 0.000 1.267 464 N CA -0.315 52.638 53.050 -0.161 0.000 0.975 464 N CB 0.581 38.950 38.487 -0.197 0.000 1.167 464 N HN 0.543 nan 8.380 nan 0.000 0.581 465 I N 1.198 121.681 120.570 -0.144 0.000 2.471 465 I HA 0.136 4.306 4.170 0.000 0.000 0.286 465 I C 0.871 176.895 176.117 -0.155 0.000 1.079 465 I CA -0.494 60.730 61.300 -0.127 0.000 1.398 465 I CB 0.472 38.412 38.000 -0.100 0.000 1.403 465 I HN 0.429 nan 8.210 nan 0.000 0.530 466 A N 5.227 127.962 122.820 -0.143 0.000 2.492 466 A HA 0.325 4.645 4.320 0.000 0.000 0.236 466 A C 0.288 177.875 177.584 0.006 0.000 1.078 466 A CA 0.191 52.167 52.037 -0.103 0.000 0.773 466 A CB 0.403 19.295 19.000 -0.180 0.000 1.023 466 A HN 0.691 nan 8.150 nan 0.000 0.504 467 S N 0.197 116.039 115.700 0.236 0.000 2.592 467 S HA 0.648 5.118 4.470 0.000 0.000 0.275 467 S C -0.098 174.677 174.600 0.292 0.000 1.169 467 S CA 0.429 58.808 58.200 0.298 0.000 0.958 467 S CB 0.724 63.960 63.200 0.059 0.000 1.095 467 S HN 2.173 nan 8.310 nan 0.000 0.471 468 G N 2.040 110.886 108.800 0.076 0.000 3.078 468 G HA2 0.368 4.328 3.960 0.000 0.000 0.131 468 G HA3 0.368 4.328 3.960 0.000 0.000 0.131 468 G C -1.311 173.361 174.900 -0.381 0.000 1.219 468 G CA 0.148 45.124 45.100 -0.207 0.000 1.319 468 G HN 0.959 nan 8.290 nan 0.000 0.653 469 C N 2.182 121.189 119.300 -0.487 0.000 2.437 469 C HA 0.491 4.951 4.460 0.000 0.000 0.307 469 C C -1.435 173.331 174.990 -0.373 0.000 1.093 469 C CA -0.700 58.158 59.018 -0.266 0.000 1.463 469 C CB 1.462 29.244 27.740 0.069 0.000 1.926 469 C HN 0.461 nan 8.230 nan 0.000 0.420 470 P HA -0.052 nan 4.420 nan 0.000 0.218 470 P C 0.622 177.894 177.300 -0.047 0.000 1.149 470 P CA 1.276 64.295 63.100 -0.135 0.000 0.817 470 P CB 0.186 31.887 31.700 0.002 0.000 0.785 471 L N -2.449 118.714 121.223 -0.099 0.000 3.034 471 L HA 0.230 4.570 4.340 0.000 0.000 0.245 471 L C 1.371 178.117 176.870 -0.206 0.000 1.295 471 L CA -0.411 54.268 54.840 -0.268 0.000 1.068 471 L CB -0.575 41.304 42.059 -0.300 0.000 1.426 471 L HN -0.099 nan 8.230 nan 0.000 0.531 472 F N 1.050 120.892 119.950 -0.180 0.000 2.065 472 F HA -0.205 4.322 4.527 0.000 0.000 0.298 472 F C 0.976 176.722 175.800 -0.090 0.000 1.112 472 F CA 0.768 58.707 58.000 -0.101 0.000 1.212 472 F CB 0.139 39.113 39.000 -0.043 0.000 0.975 472 F HN 0.282 nan 8.300 nan 0.000 0.476 473 C N 2.321 121.549 119.300 -0.121 0.000 2.811 473 C HA 0.439 4.899 4.460 0.000 0.000 0.352 473 C C -2.780 172.295 174.990 0.141 0.000 1.098 473 C CA -1.724 57.193 59.018 -0.169 0.000 1.295 473 C CB 1.243 28.815 27.740 -0.280 0.000 1.758 473 C HN 0.255 nan 8.230 nan 0.000 0.488 474 P HA 0.101 nan 4.420 nan 0.000 0.271 474 P C 1.030 178.375 177.300 0.075 0.000 1.220 474 P CA 0.577 63.875 63.100 0.330 0.000 0.768 474 P CB 1.086 32.909 31.700 0.205 0.000 0.848 475 V N 3.474 123.407 119.914 0.031 0.000 2.277 475 V HA -0.330 3.790 4.120 0.000 0.000 0.253 475 V C 2.722 178.824 176.094 0.013 0.000 1.067 475 V CA 3.088 65.404 62.300 0.026 0.000 1.047 475 V CB -1.679 30.144 31.823 0.000 0.000 0.649 475 V HN 0.719 nan 8.190 nan 0.000 0.447 476 S N 0.029 115.723 115.700 -0.010 0.000 2.399 476 S HA -0.289 4.181 4.470 0.000 0.000 0.231 476 S C 1.881 176.470 174.600 -0.018 0.000 1.022 476 S CA 1.609 59.805 58.200 -0.006 0.000 0.983 476 S CB -0.483 62.709 63.200 -0.013 0.000 0.803 476 S HN 0.518 nan 8.310 nan 0.000 0.480 477 K N 2.025 122.393 120.400 -0.053 0.000 2.160 477 K HA -0.116 4.204 4.320 0.000 0.000 0.206 477 K C 1.616 178.103 176.600 -0.187 0.000 1.047 477 K CA 1.897 58.103 56.287 -0.135 0.000 0.930 477 K CB -0.399 31.972 32.500 -0.215 0.000 0.720 477 K HN 0.846 nan 8.250 nan 0.000 0.450 478 M N -4.189 115.343 119.600 -0.114 0.000 2.332 478 M HA 0.461 4.942 4.480 0.000 0.000 0.209 478 M C 1.482 177.829 176.300 0.078 0.000 1.547 478 M CA 0.429 55.705 55.300 -0.041 0.000 1.863 478 M CB -0.583 31.988 32.600 -0.049 0.000 1.098 478 M HN -0.106 nan 8.290 nan 0.000 0.896 479 E N 0.596 120.906 120.200 0.183 0.000 3.566 479 E HA -0.376 3.974 4.350 0.000 0.000 0.485 479 E C 1.812 178.509 176.600 0.162 0.000 1.666 479 E CA 4.111 60.652 56.400 0.236 0.000 1.181 479 E CB -2.487 27.293 29.700 0.134 0.000 1.166 479 E HN 1.302 nan 8.360 nan 0.000 0.391 480 A N -0.167 122.713 122.820 0.099 0.000 2.018 480 A HA -0.033 4.287 4.320 0.000 0.000 0.250 480 A C 2.515 180.145 177.584 0.077 0.000 2.130 480 A CA 4.816 56.897 52.037 0.073 0.000 0.912 480 A CB -1.389 17.642 19.000 0.051 0.000 0.799 480 A HN 2.320 nan 8.150 nan 0.000 0.504 481 K N -3.442 117.001 120.400 0.072 0.000 3.001 481 K HA 0.377 4.697 4.320 0.000 0.000 0.241 481 K C 0.816 177.463 176.600 0.078 0.000 2.102 481 K CA 1.209 57.535 56.287 0.064 0.000 1.314 481 K CB -0.796 31.731 32.500 0.045 0.000 2.395 481 K HN 0.868 nan 8.250 nan 0.000 0.470 482 N N 0.032 118.780 118.700 0.080 0.000 1.127 482 N HA -0.218 4.522 4.740 0.000 0.000 0.124 482 N C 0.563 176.111 175.510 0.064 0.000 0.690 482 N CA 2.737 55.852 53.050 0.109 0.000 0.874 482 N CB -1.312 37.315 38.487 0.233 0.000 1.192 482 N HN 0.603 nan 8.380 nan 0.000 0.573 483 S N -2.849 112.891 115.700 0.067 0.000 2.976 483 S HA 0.294 4.764 4.470 0.000 0.000 0.252 483 S C -0.336 174.154 174.600 -0.183 0.000 0.940 483 S CA -0.403 57.741 58.200 -0.094 0.000 1.283 483 S CB 0.176 63.261 63.200 -0.193 0.000 1.194 483 S HN 0.442 nan 8.310 nan 0.000 0.662 484 Y N 0.982 121.255 120.300 -0.046 0.000 2.503 484 Y HA 0.338 4.888 4.550 0.000 0.000 0.278 484 Y C 0.787 176.613 175.900 -0.124 0.000 1.111 484 Y CA 0.081 58.151 58.100 -0.050 0.000 1.270 484 Y CB 0.452 38.884 38.460 -0.047 0.000 1.063 484 Y HN 0.051 nan 8.280 nan 0.000 0.548 485 V N 2.118 122.024 119.914 -0.013 0.000 2.350 485 V HA 0.442 4.562 4.120 0.000 0.000 0.285 485 V C -0.377 175.683 176.094 -0.055 0.000 1.014 485 V CA -0.910 61.286 62.300 -0.173 0.000 0.831 485 V CB 1.409 33.049 31.823 -0.306 0.000 1.000 485 V HN 0.081 nan 8.190 nan 0.000 0.433 486 R N 3.260 123.743 120.500 -0.028 0.000 2.686 486 R HA 0.377 4.718 4.340 0.000 0.000 0.283 486 R C -0.554 175.761 176.300 0.025 0.000 0.978 486 R CA -0.486 55.619 56.100 0.008 0.000 0.897 486 R CB 1.398 31.707 30.300 0.014 0.000 1.192 486 R HN 0.753 nan 8.270 nan 0.000 0.457 487 D N 2.770 123.187 120.400 0.028 0.000 2.737 487 D HA -0.227 4.413 4.640 0.000 0.000 0.233 487 D C -0.591 175.731 176.300 0.037 0.000 1.155 487 D CA 1.993 56.014 54.000 0.035 0.000 0.667 487 D CB -0.657 40.168 40.800 0.041 0.000 1.060 487 D HN 0.926 nan 8.370 nan 0.000 0.427 488 D N -1.654 118.772 120.400 0.042 0.000 2.699 488 D HA -0.170 4.471 4.640 0.000 0.000 0.239 488 D C -0.706 175.624 176.300 0.050 0.000 1.136 488 D CA 1.397 55.444 54.000 0.078 0.000 0.668 488 D CB -0.843 40.011 40.800 0.091 0.000 1.060 488 D HN 0.672 nan 8.370 nan 0.000 0.429 489 A N 0.018 122.807 122.820 -0.052 0.000 2.594 489 A HA 0.675 4.995 4.320 0.000 0.000 0.296 489 A C -0.248 177.189 177.584 -0.245 0.000 1.061 489 A CA -0.492 51.458 52.037 -0.144 0.000 0.689 489 A CB 1.096 20.012 19.000 -0.141 0.000 1.280 489 A HN 0.681 nan 8.150 nan 0.000 0.406 490 I N -2.345 118.007 120.570 -0.363 0.000 3.023 490 I HA 0.950 5.120 4.170 0.000 0.000 0.312 490 I C -1.428 174.483 176.117 -0.343 0.000 1.056 490 I CA -1.204 59.944 61.300 -0.253 0.000 1.033 490 I CB 2.065 39.874 38.000 -0.319 0.000 1.233 490 I HN 0.414 nan 8.210 nan 0.000 0.462 491 F N 3.501 123.412 119.950 -0.065 0.000 2.539 491 F HA 0.538 5.065 4.527 0.000 0.000 0.328 491 F C -0.415 175.406 175.800 0.034 0.000 1.148 491 F CA -0.629 57.352 58.000 -0.032 0.000 0.940 491 F CB 1.699 40.683 39.000 -0.026 0.000 1.194 491 F HN 0.160 nan 8.300 nan 0.000 0.438 492 I N 3.463 124.139 120.570 0.176 0.000 2.392 492 I HA 0.378 4.548 4.170 0.000 0.000 0.295 492 I C -0.258 176.011 176.117 0.254 0.000 0.985 492 I CA -0.756 60.684 61.300 0.233 0.000 1.221 492 I CB 1.701 39.866 38.000 0.276 0.000 1.366 492 I HN 0.557 nan 8.210 nan 0.000 0.467 493 K N 4.542 125.060 120.400 0.197 0.000 2.378 493 K HA 0.800 5.120 4.320 0.000 0.000 0.252 493 K C -1.419 175.250 176.600 0.115 0.000 0.931 493 K CA -0.520 55.845 56.287 0.129 0.000 0.794 493 K CB 2.344 34.876 32.500 0.053 0.000 1.181 493 K HN 0.752 nan 8.250 nan 0.000 0.425 494 A N 4.893 127.768 122.820 0.091 0.000 2.355 494 A HA 0.699 5.019 4.320 0.000 0.000 0.317 494 A C -0.974 176.627 177.584 0.028 0.000 1.094 494 A CA -0.833 51.249 52.037 0.075 0.000 0.764 494 A CB 0.633 19.717 19.000 0.141 0.000 1.230 494 A HN 0.714 nan 8.150 nan 0.000 0.448 495 I N 2.899 123.486 120.570 0.028 0.000 2.476 495 I HA 0.246 4.416 4.170 0.000 0.000 0.281 495 I C -0.894 175.228 176.117 0.010 0.000 1.040 495 I CA -0.716 60.599 61.300 0.025 0.000 1.094 495 I CB 1.950 39.950 38.000 0.000 0.000 1.219 495 I HN 0.289 nan 8.210 nan 0.000 0.450 496 V N 5.090 125.057 119.914 0.088 0.000 2.353 496 V HA 0.095 4.215 4.120 0.000 0.000 0.264 496 V C 0.557 176.669 176.094 0.030 0.000 1.049 496 V CA -0.444 61.893 62.300 0.061 0.000 0.896 496 V CB 1.022 32.994 31.823 0.249 0.000 1.025 496 V HN 0.710 nan 8.190 nan 0.000 0.475 497 D N 4.173 124.540 120.400 -0.054 0.000 2.506 497 D HA 0.002 4.642 4.640 0.000 0.000 0.234 497 D C 0.447 176.725 176.300 -0.037 0.000 1.143 497 D CA 0.238 54.206 54.000 -0.053 0.000 0.871 497 D CB 1.076 41.818 40.800 -0.097 0.000 1.190 497 D HN 0.500 nan 8.370 nan 0.000 0.459 498 L N 2.896 124.115 121.223 -0.008 0.000 2.910 498 L HA 0.101 4.441 4.340 0.000 0.000 0.252 498 L C 0.768 177.632 176.870 -0.010 0.000 1.195 498 L CA -0.318 54.529 54.840 0.013 0.000 1.003 498 L CB 0.289 42.381 42.059 0.056 0.000 1.328 498 L HN 0.256 nan 8.230 nan 0.000 0.540 499 T N 0.933 115.463 114.554 -0.040 0.000 2.934 499 T HA 0.211 4.561 4.350 0.000 0.000 0.306 499 T C 1.274 175.947 174.700 -0.046 0.000 1.042 499 T CA 1.118 63.194 62.100 -0.041 0.000 1.145 499 T CB 0.849 69.684 68.868 -0.056 0.000 0.982 499 T HN 0.627 nan 8.240 nan 0.000 0.544 500 G N 2.203 110.986 108.800 -0.028 0.000 2.143 500 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 500 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 500 G C -0.029 174.867 174.900 -0.006 0.000 0.991 500 G CA 0.181 45.267 45.100 -0.025 0.000 0.689 500 G HN 0.644 nan 8.290 nan 0.000 0.522 501 L N 0.000 121.230 121.223 0.012 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.863 54.840 0.038 0.000 0.813 501 L CB 0.000 42.105 42.059 0.077 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502