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 1d0a_1_D DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR 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 0.000 177.585 177.584 0.002 0.000 1.274 334 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 334 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 335 M N 0.141 119.743 119.600 0.003 0.000 2.149 335 M HA 0.372 4.852 4.480 0.000 0.000 0.261 335 M C 2.234 178.538 176.300 0.006 0.000 1.064 335 M CA 3.078 58.381 55.300 0.005 0.000 1.102 335 M CB -1.876 30.727 32.600 0.005 0.000 1.369 335 M HN 1.602 nan 8.290 nan 0.000 0.408 336 A N -0.179 122.644 122.820 0.005 0.000 2.063 336 A HA 0.339 4.659 4.320 0.000 0.000 0.211 336 A C 1.929 179.515 177.584 0.004 0.000 1.177 336 A CA 1.424 53.464 52.037 0.006 0.000 0.759 336 A CB -1.305 17.698 19.000 0.005 0.000 0.857 336 A HN 0.767 nan 8.150 nan 0.000 0.468 337 D N 0.117 120.518 120.400 0.001 0.000 2.144 337 D HA -0.085 4.555 4.640 0.000 0.000 0.199 337 D C 1.876 178.177 176.300 0.002 0.000 0.984 337 D CA 1.720 55.719 54.000 -0.002 0.000 0.834 337 D CB -0.405 40.392 40.800 -0.004 0.000 0.955 337 D HN 0.331 nan 8.370 nan 0.000 0.465 338 L N 0.482 121.708 121.223 0.005 0.000 2.156 338 L HA 0.146 4.486 4.340 0.000 0.000 0.208 338 L C 2.814 179.692 176.870 0.013 0.000 1.095 338 L CA 2.529 57.375 54.840 0.009 0.000 0.770 338 L CB -0.699 41.365 42.059 0.009 0.000 0.914 338 L HN 0.376 nan 8.230 nan 0.000 0.439 339 E N -0.711 119.497 120.200 0.013 0.000 2.110 339 E HA -0.249 4.101 4.350 0.000 0.000 0.193 339 E C 2.105 178.717 176.600 0.021 0.000 0.988 339 E CA 1.866 58.276 56.400 0.018 0.000 0.804 339 E CB -1.254 28.456 29.700 0.017 0.000 0.745 339 E HN 0.732 nan 8.360 nan 0.000 0.458 340 Q N -0.375 119.434 119.800 0.015 0.000 2.167 340 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 340 Q C 2.568 178.578 176.000 0.016 0.000 0.970 340 Q CA 2.776 58.587 55.803 0.013 0.000 0.855 340 Q CB -1.141 27.598 28.738 0.001 0.000 0.911 340 Q HN 0.858 nan 8.270 nan 0.000 0.438 341 K N -0.012 120.398 120.400 0.016 0.000 2.103 341 K HA 0.169 4.489 4.320 0.000 0.000 0.204 341 K C 2.409 179.030 176.600 0.035 0.000 1.052 341 K CA 1.207 57.508 56.287 0.023 0.000 0.945 341 K CB -0.923 31.589 32.500 0.019 0.000 0.722 341 K HN 0.440 nan 8.250 nan 0.000 0.443 342 V N 0.859 120.793 119.914 0.034 0.000 2.343 342 V HA -0.192 3.928 4.120 0.000 0.000 0.247 342 V C 2.474 178.598 176.094 0.051 0.000 1.051 342 V CA 1.409 63.733 62.300 0.041 0.000 1.036 342 V CB -0.385 31.459 31.823 0.034 0.000 0.654 342 V HN 0.425 nan 8.190 nan 0.000 0.451 343 L N 0.659 121.911 121.223 0.049 0.000 2.093 343 L HA -0.095 4.245 4.340 0.000 0.000 0.208 343 L C 2.845 179.758 176.870 0.072 0.000 1.085 343 L CA 2.396 57.272 54.840 0.061 0.000 0.755 343 L CB -1.301 40.791 42.059 0.055 0.000 0.904 343 L HN 0.518 nan 8.230 nan 0.000 0.435 344 E N -0.758 119.478 120.200 0.059 0.000 2.051 344 E HA -0.237 4.113 4.350 0.000 0.000 0.192 344 E C 2.089 178.748 176.600 0.099 0.000 0.991 344 E CA 1.847 58.285 56.400 0.063 0.000 0.799 344 E CB -0.745 28.979 29.700 0.039 0.000 0.748 344 E HN 0.536 nan 8.360 nan 0.000 0.449 345 M N -0.275 119.382 119.600 0.096 0.000 2.159 345 M HA -0.110 4.370 4.480 0.000 0.000 0.263 345 M C 2.496 178.872 176.300 0.126 0.000 1.063 345 M CA 1.990 57.359 55.300 0.117 0.000 1.110 345 M CB -0.163 32.489 32.600 0.088 0.000 1.374 345 M HN 0.497 nan 8.290 nan 0.000 0.411 346 E N 0.361 120.624 120.200 0.106 0.000 2.204 346 E HA -0.166 4.184 4.350 0.000 0.000 0.195 346 E C 1.616 178.295 176.600 0.132 0.000 0.990 346 E CA 1.280 57.743 56.400 0.105 0.000 0.821 346 E CB 0.129 29.881 29.700 0.086 0.000 0.750 346 E HN 0.504 nan 8.360 nan 0.000 0.477 347 A N 0.578 123.493 122.820 0.159 0.000 2.252 347 A HA 0.114 4.434 4.320 0.000 0.000 0.213 347 A C 0.999 178.765 177.584 0.304 0.000 1.188 347 A CA 0.257 52.430 52.037 0.227 0.000 0.863 347 A CB 0.112 19.265 19.000 0.256 0.000 0.893 347 A HN 0.271 nan 8.150 nan 0.000 0.495 348 S N 0.905 116.739 115.700 0.223 0.000 2.562 348 S HA 0.419 4.889 4.470 0.000 0.000 0.281 348 S C 0.237 174.940 174.600 0.172 0.000 1.333 348 S CA 0.403 58.712 58.200 0.182 0.000 1.052 348 S CB 0.448 63.744 63.200 0.160 0.000 0.884 348 S HN 0.811 nan 8.310 nan 0.000 0.506 349 T N -0.508 114.105 114.554 0.097 0.000 2.906 349 T HA 0.608 4.958 4.350 0.000 0.000 0.295 349 T C -0.992 173.656 174.700 -0.087 0.000 1.075 349 T CA -0.771 61.417 62.100 0.146 0.000 1.005 349 T CB 0.992 70.013 68.868 0.256 0.000 1.136 349 T HN 0.611 nan 8.240 nan 0.000 0.498 350 Y N 0.471 120.899 120.300 0.214 0.000 2.698 350 Y HA 0.283 4.833 4.550 0.000 0.000 0.261 350 Y C 0.568 176.570 175.900 0.169 0.000 1.104 350 Y CA -0.925 57.283 58.100 0.181 0.000 1.145 350 Y CB 0.507 38.979 38.460 0.019 0.000 1.191 350 Y HN 0.817 nan 8.280 nan 0.000 0.564 351 D N -2.277 118.289 120.400 0.276 0.000 2.540 351 D HA 0.250 4.890 4.640 0.000 0.000 0.229 351 D C 1.616 178.049 176.300 0.223 0.000 1.250 351 D CA 0.322 54.453 54.000 0.218 0.000 0.817 351 D CB 0.291 41.189 40.800 0.163 0.000 1.060 351 D HN 0.245 nan 8.370 nan 0.000 0.508 352 G N -0.226 108.757 108.800 0.305 0.000 2.179 352 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 352 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 352 G C -0.022 175.053 174.900 0.291 0.000 0.977 352 G CA 0.373 45.687 45.100 0.356 0.000 0.641 352 G HN 0.423 nan 8.290 nan 0.000 0.533 353 V N 0.591 120.615 119.914 0.183 0.000 2.417 353 V HA 0.780 4.900 4.120 0.000 0.000 0.291 353 V C -0.535 175.551 176.094 -0.013 0.000 1.024 353 V CA -0.776 61.561 62.300 0.061 0.000 0.861 353 V CB 1.651 33.506 31.823 0.053 0.000 0.985 353 V HN 0.383 nan 8.190 nan 0.000 0.436 354 F N 5.670 125.380 119.950 -0.400 0.000 2.569 354 F HA 0.721 5.248 4.527 0.000 0.000 0.312 354 F C -0.768 174.898 175.800 -0.224 0.000 1.109 354 F CA -0.905 56.797 58.000 -0.497 0.000 0.919 354 F CB 1.607 39.826 39.000 -1.302 0.000 1.211 354 F HN 0.330 nan 8.300 nan 0.000 0.446 355 I N 5.071 125.210 120.570 -0.719 0.000 2.410 355 I HA 0.167 4.337 4.170 0.000 0.000 0.286 355 I C -1.670 174.115 176.117 -0.552 0.000 1.009 355 I CA -0.646 60.421 61.300 -0.388 0.000 1.111 355 I CB 1.425 39.335 38.000 -0.151 0.000 1.262 355 I HN 0.597 nan 8.210 nan 0.000 0.443 356 W N 8.694 129.722 121.300 -0.453 0.000 2.278 356 W HA 0.367 5.027 4.660 0.000 0.000 0.317 356 W C -0.363 176.050 176.519 -0.177 0.000 1.030 356 W CA -1.475 55.689 57.345 -0.301 0.000 1.334 356 W CB 0.853 30.307 29.460 -0.011 0.000 1.215 356 W HN 0.328 nan 8.180 nan 0.000 0.405 357 K N 6.867 127.237 120.400 -0.049 0.000 2.276 357 K HA 0.368 4.688 4.320 0.000 0.000 0.285 357 K C -0.662 175.676 176.600 -0.436 0.000 1.062 357 K CA -0.324 55.674 56.287 -0.482 0.000 0.918 357 K CB 0.412 32.637 32.500 -0.458 0.000 1.055 357 K HN 0.540 nan 8.250 nan 0.000 0.477 358 I N 3.887 124.110 120.570 -0.580 0.000 2.330 358 I HA 0.109 4.279 4.170 0.000 0.000 0.286 358 I C -0.101 175.868 176.117 -0.247 0.000 1.025 358 I CA -0.387 60.660 61.300 -0.422 0.000 1.197 358 I CB 1.647 39.339 38.000 -0.513 0.000 1.358 358 I HN 0.587 nan 8.210 nan 0.000 0.467 359 S N 3.594 119.205 115.700 -0.149 0.000 2.686 359 S HA 0.189 4.660 4.470 0.000 0.000 0.270 359 S C 0.098 174.692 174.600 -0.010 0.000 1.194 359 S CA -0.462 57.691 58.200 -0.079 0.000 0.990 359 S CB 0.559 63.725 63.200 -0.057 0.000 1.029 359 S HN 0.704 nan 8.310 nan 0.000 0.560 360 D N 0.034 120.442 120.400 0.015 0.000 2.701 360 D HA -0.175 4.465 4.640 0.000 0.000 0.235 360 D C 0.178 176.497 176.300 0.032 0.000 1.155 360 D CA 0.345 54.357 54.000 0.021 0.000 0.649 360 D CB -1.233 39.566 40.800 -0.001 0.000 1.050 360 D HN 0.454 nan 8.370 nan 0.000 0.425 361 F N 0.233 120.138 119.950 -0.074 0.000 2.043 361 F HA -0.125 4.402 4.527 0.000 0.000 0.297 361 F C 0.277 176.049 175.800 -0.046 0.000 1.121 361 F CA 2.387 60.342 58.000 -0.075 0.000 1.199 361 F CB -1.531 37.425 39.000 -0.072 0.000 0.968 361 F HN 0.222 nan 8.300 nan 0.000 0.478 362 P HA -0.270 nan 4.420 nan 0.000 0.215 362 P C 2.072 179.246 177.300 -0.210 0.000 1.163 362 P CA 2.860 65.852 63.100 -0.180 0.000 0.894 362 P CB -0.542 31.149 31.700 -0.016 0.000 0.791 363 R N -0.367 120.056 120.500 -0.129 0.000 2.073 363 R HA -0.147 4.193 4.340 0.000 0.000 0.234 363 R C 2.488 178.707 176.300 -0.136 0.000 1.134 363 R CA 2.193 58.232 56.100 -0.102 0.000 0.952 363 R CB -0.709 29.558 30.300 -0.056 0.000 0.850 363 R HN 0.308 nan 8.270 nan 0.000 0.433 364 K N -0.193 120.108 120.400 -0.164 0.000 2.148 364 K HA -0.098 4.223 4.320 0.000 0.000 0.204 364 K C 2.226 178.686 176.600 -0.232 0.000 1.050 364 K CA 0.636 56.826 56.287 -0.161 0.000 0.942 364 K CB -0.156 32.261 32.500 -0.138 0.000 0.724 364 K HN 0.010 nan 8.250 nan 0.000 0.446 365 R N 1.396 121.650 120.500 -0.410 0.000 2.092 365 R HA -0.117 4.223 4.340 0.000 0.000 0.231 365 R C 2.117 178.277 176.300 -0.232 0.000 1.119 365 R CA 1.518 57.346 56.100 -0.453 0.000 0.970 365 R CB -0.005 29.793 30.300 -0.837 0.000 0.864 365 R HN 0.167 nan 8.270 nan 0.000 0.440 366 Q N 0.882 120.570 119.800 -0.186 0.000 2.137 366 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 366 Q C 1.484 177.439 176.000 -0.074 0.000 0.960 366 Q CA 1.616 57.355 55.803 -0.107 0.000 0.847 366 Q CB 0.082 28.769 28.738 -0.086 0.000 0.915 366 Q HN 0.387 nan 8.270 nan 0.000 0.448 367 E N -0.538 119.615 120.200 -0.078 0.000 2.265 367 E HA -0.150 4.200 4.350 0.000 0.000 0.196 367 E C 1.602 178.179 176.600 -0.038 0.000 0.996 367 E CA 0.846 57.216 56.400 -0.050 0.000 0.832 367 E CB -0.080 29.591 29.700 -0.048 0.000 0.756 367 E HN 0.457 nan 8.360 nan 0.000 0.491 368 A N 0.692 123.482 122.820 -0.050 0.000 1.935 368 A HA -0.028 4.292 4.320 0.000 0.000 0.214 368 A C 2.403 179.987 177.584 0.001 0.000 1.178 368 A CA 0.430 52.456 52.037 -0.018 0.000 0.640 368 A CB -0.208 18.779 19.000 -0.022 0.000 0.825 368 A HN 0.099 nan 8.150 nan 0.000 0.447 369 V N -0.041 119.862 119.914 -0.018 0.000 2.515 369 V HA -0.167 3.953 4.120 0.000 0.000 0.250 369 V C 2.774 178.867 176.094 -0.001 0.000 1.058 369 V CA 1.705 64.002 62.300 -0.005 0.000 1.064 369 V CB -0.813 30.998 31.823 -0.019 0.000 0.675 369 V HN 0.566 nan 8.190 nan 0.000 0.461 370 A N -0.643 122.172 122.820 -0.008 0.000 2.208 370 A HA 0.365 4.685 4.320 0.000 0.000 0.209 370 A C 2.091 179.678 177.584 0.004 0.000 1.161 370 A CA 1.076 53.110 52.037 -0.004 0.000 0.782 370 A CB -0.455 18.538 19.000 -0.011 0.000 0.816 370 A HN 1.104 nan 8.150 nan 0.000 0.477 371 G N -0.636 108.170 108.800 0.011 0.000 2.184 371 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 371 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 371 G C 1.100 176.009 174.900 0.015 0.000 0.975 371 G CA 0.872 45.984 45.100 0.020 0.000 0.642 371 G HN 0.566 nan 8.290 nan 0.000 0.536 372 R N -0.314 120.189 120.500 0.005 0.000 2.090 372 R HA 0.312 4.653 4.340 0.000 0.000 0.228 372 R C 1.091 177.392 176.300 0.002 0.000 1.110 372 R CA 1.409 57.511 56.100 0.002 0.000 0.973 372 R CB 0.109 30.407 30.300 -0.004 0.000 0.869 372 R HN 0.503 nan 8.270 nan 0.000 0.440 373 I N 0.463 121.031 120.570 -0.004 0.000 2.649 373 I HA 0.183 4.354 4.170 0.000 0.000 0.275 373 I C -2.191 173.913 176.117 -0.022 0.000 1.153 373 I CA -1.746 59.547 61.300 -0.011 0.000 1.069 373 I CB 2.279 40.270 38.000 -0.015 0.000 1.227 373 I HN -0.159 nan 8.210 nan 0.000 0.505 374 P HA -0.072 nan 4.420 nan 0.000 0.216 374 P C 0.433 177.653 177.300 -0.133 0.000 1.153 374 P CA 0.979 64.091 63.100 0.019 0.000 0.848 374 P CB 0.434 32.195 31.700 0.101 0.000 0.787 375 A N -1.427 121.210 122.820 -0.306 0.000 2.485 375 A HA 0.764 5.084 4.320 0.000 0.000 0.292 375 A C -1.155 176.259 177.584 -0.283 0.000 1.147 375 A CA -0.640 51.059 52.037 -0.563 0.000 0.750 375 A CB 1.086 19.358 19.000 -1.215 0.000 1.331 375 A HN -0.091 nan 8.150 nan 0.000 0.419 376 I N -0.161 120.267 120.570 -0.235 0.000 2.656 376 I HA 0.411 4.581 4.170 0.000 0.000 0.292 376 I C -1.465 174.677 176.117 0.042 0.000 1.144 376 I CA -0.177 61.134 61.300 0.019 0.000 1.038 376 I CB 2.114 40.218 38.000 0.172 0.000 1.244 376 I HN 0.557 nan 8.210 nan 0.000 0.420 377 F N 2.647 122.648 119.950 0.085 0.000 2.399 377 F HA 0.491 5.018 4.527 0.000 0.000 0.328 377 F C 0.932 176.609 175.800 -0.206 0.000 1.084 377 F CA -0.263 57.700 58.000 -0.063 0.000 1.053 377 F CB 1.869 40.794 39.000 -0.125 0.000 1.209 377 F HN 0.470 nan 8.300 nan 0.000 0.502 378 S N 1.632 117.025 115.700 -0.512 0.000 2.713 378 S HA 0.701 5.171 4.470 0.000 0.000 0.283 378 S C -2.782 171.551 174.600 -0.445 0.000 1.161 378 S CA -1.504 56.078 58.200 -1.030 0.000 0.999 378 S CB 1.515 63.547 63.200 -1.946 0.000 1.039 378 S HN 0.242 nan 8.310 nan 0.000 0.548 379 P HA 0.368 nan 4.420 nan 0.000 0.271 379 P C -0.833 176.241 177.300 -0.378 0.000 1.244 379 P CA -0.339 62.658 63.100 -0.172 0.000 0.793 379 P CB 0.198 31.928 31.700 0.050 0.000 0.984 380 A N 0.932 123.565 122.820 -0.312 0.000 2.286 380 A HA 0.707 5.027 4.320 0.000 0.000 0.286 380 A C -0.467 176.866 177.584 -0.419 0.000 1.097 380 A CA -0.133 51.632 52.037 -0.454 0.000 0.821 380 A CB -0.345 18.387 19.000 -0.447 0.000 1.076 380 A HN 0.559 nan 8.150 nan 0.000 0.490 381 F N -1.431 118.050 119.950 -0.781 0.000 2.685 381 F HA 0.844 5.371 4.527 0.000 0.000 0.315 381 F C -1.599 173.814 175.800 -0.646 0.000 1.126 381 F CA -1.337 56.326 58.000 -0.562 0.000 0.950 381 F CB 1.115 39.836 39.000 -0.465 0.000 1.360 381 F HN 0.468 nan 8.300 nan 0.000 0.469 382 Y N -0.781 119.389 120.300 -0.216 0.000 2.605 382 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 382 Y C 1.224 177.182 175.900 0.097 0.000 1.036 382 Y CA -0.694 57.321 58.100 -0.141 0.000 1.065 382 Y CB 1.850 40.216 38.460 -0.155 0.000 1.288 382 Y HN 0.765 nan 8.280 nan 0.000 0.481 383 T N -3.066 111.687 114.554 0.333 0.000 3.014 383 T HA 0.200 4.550 4.350 0.000 0.000 0.263 383 T C 0.399 175.272 174.700 0.288 0.000 1.078 383 T CA 0.867 63.165 62.100 0.330 0.000 1.135 383 T CB -0.224 68.883 68.868 0.397 0.000 0.895 383 T HN 0.596 nan 8.240 nan 0.000 0.480 384 S N -0.879 115.000 115.700 0.299 0.000 2.615 384 S HA 0.610 5.080 4.470 0.000 0.000 0.269 384 S C 0.315 175.062 174.600 0.245 0.000 1.161 384 S CA -0.977 57.366 58.200 0.239 0.000 0.817 384 S CB 2.100 65.402 63.200 0.169 0.000 1.131 384 S HN 0.003 nan 8.310 nan 0.000 0.467 385 R N 0.181 120.715 120.500 0.057 0.000 2.119 385 R HA -0.051 4.289 4.340 0.000 0.000 0.246 385 R C 0.106 176.099 176.300 -0.512 0.000 1.146 385 R CA 2.074 57.965 56.100 -0.348 0.000 0.962 385 R CB -0.785 29.180 30.300 -0.558 0.000 0.863 385 R HN 0.778 nan 8.270 nan 0.000 0.442 386 Y N -1.276 119.045 120.300 0.036 0.000 2.669 386 Y HA 0.459 5.009 4.550 0.000 0.000 0.302 386 Y C 0.768 176.696 175.900 0.048 0.000 1.000 386 Y CA -0.286 57.830 58.100 0.027 0.000 1.222 386 Y CB 0.772 39.226 38.460 -0.011 0.000 1.209 386 Y HN 0.107 nan 8.280 nan 0.000 0.571 387 G N -0.949 107.972 108.800 0.202 0.000 2.736 387 G HA2 0.275 4.235 3.960 0.000 0.000 0.229 387 G HA3 0.275 4.235 3.960 0.000 0.000 0.229 387 G C -1.058 173.926 174.900 0.139 0.000 1.380 387 G CA -0.638 44.527 45.100 0.108 0.000 1.040 387 G HN 0.143 nan 8.290 nan 0.000 0.568 388 Y N 0.047 120.458 120.300 0.185 0.000 2.480 388 Y HA 0.285 4.835 4.550 0.000 0.000 0.338 388 Y C 0.975 176.855 175.900 -0.034 0.000 1.220 388 Y CA 0.338 58.509 58.100 0.118 0.000 1.430 388 Y CB 0.763 39.292 38.460 0.116 0.000 1.311 388 Y HN 0.225 nan 8.280 nan 0.000 0.575 389 K N 3.886 124.274 120.400 -0.020 0.000 2.185 389 K HA 0.640 4.960 4.320 0.000 0.000 0.269 389 K C -1.263 174.979 176.600 -0.597 0.000 0.987 389 K CA -0.364 55.594 56.287 -0.547 0.000 0.865 389 K CB 0.569 32.844 32.500 -0.376 0.000 1.090 389 K HN 0.763 nan 8.250 nan 0.000 0.450 390 M N 2.820 121.852 119.600 -0.948 0.000 2.618 390 M HA 0.464 4.944 4.480 0.000 0.000 0.281 390 M C -1.033 174.639 176.300 -1.047 0.000 1.267 390 M CA -0.932 53.740 55.300 -1.046 0.000 0.845 390 M CB 2.066 33.935 32.600 -1.220 0.000 1.732 390 M HN 0.905 nan 8.290 nan 0.000 0.461 391 C N -0.389 118.449 119.300 -0.770 0.000 3.320 391 C HA 0.880 5.340 4.460 0.000 0.000 0.335 391 C C -1.867 172.974 174.990 -0.248 0.000 1.430 391 C CA -1.044 57.713 59.018 -0.435 0.000 1.271 391 C CB 0.893 28.418 27.740 -0.358 0.000 1.609 391 C HN 0.957 nan 8.230 nan 0.000 0.457 392 L N 1.189 122.313 121.223 -0.165 0.000 2.341 392 L HA 0.761 5.101 4.340 0.000 0.000 0.267 392 L C -0.158 176.668 176.870 -0.073 0.000 1.009 392 L CA -0.605 54.218 54.840 -0.028 0.000 0.819 392 L CB 1.700 43.824 42.059 0.108 0.000 1.323 392 L HN 0.856 nan 8.230 nan 0.000 0.425 393 R N 2.122 122.650 120.500 0.046 0.000 2.532 393 R HA 0.678 5.018 4.340 0.000 0.000 0.297 393 R C -1.683 174.725 176.300 0.180 0.000 0.984 393 R CA -0.482 55.546 56.100 -0.120 0.000 0.884 393 R CB 2.131 32.154 30.300 -0.462 0.000 1.182 393 R HN 0.679 nan 8.270 nan 0.000 0.442 394 I N 3.160 123.816 120.570 0.144 0.000 2.740 394 I HA 0.426 4.596 4.170 0.000 0.000 0.303 394 I C -1.588 174.526 176.117 -0.005 0.000 1.044 394 I CA -1.061 60.358 61.300 0.197 0.000 1.064 394 I CB 1.792 39.900 38.000 0.179 0.000 1.249 394 I HN 0.688 nan 8.210 nan 0.000 0.433 395 Y N 6.781 127.166 120.300 0.141 0.000 2.447 395 Y HA 0.346 4.896 4.550 0.000 0.000 0.325 395 Y C 0.728 176.680 175.900 0.087 0.000 0.976 395 Y CA -0.637 57.527 58.100 0.106 0.000 1.280 395 Y CB 1.372 39.923 38.460 0.151 0.000 1.104 395 Y HN 0.457 nan 8.280 nan 0.000 0.486 396 L N 1.516 122.821 121.223 0.136 0.000 2.353 396 L HA -0.183 4.157 4.340 0.000 0.000 0.220 396 L C 1.205 178.142 176.870 0.111 0.000 1.133 396 L CA 1.360 56.262 54.840 0.103 0.000 0.798 396 L CB -0.044 42.008 42.059 -0.012 0.000 0.922 396 L HN 0.581 nan 8.230 nan 0.000 0.445 397 N N -0.099 118.685 118.700 0.139 0.000 2.241 397 N HA 0.245 4.985 4.740 0.000 0.000 0.238 397 N C 0.010 175.608 175.510 0.146 0.000 1.244 397 N CA 0.586 53.706 53.050 0.116 0.000 0.880 397 N CB 0.840 39.371 38.487 0.072 0.000 1.179 397 N HN 0.208 nan 8.380 nan 0.000 0.513 398 G N 0.753 109.674 108.800 0.201 0.000 2.692 398 G HA2 -0.089 3.872 3.960 0.000 0.000 0.686 398 G HA3 -0.089 3.872 3.960 0.000 0.000 0.686 398 G C -1.385 173.526 174.900 0.019 0.000 1.243 398 G CA -0.406 44.782 45.100 0.147 0.000 0.782 398 G HN 0.427 nan 8.290 nan 0.000 0.625 399 D N 0.101 120.427 120.400 -0.124 0.000 2.780 399 D HA 0.734 5.374 4.640 0.000 0.000 0.242 399 D C 1.172 177.385 176.300 -0.145 0.000 1.135 399 D CA 1.521 55.301 54.000 -0.367 0.000 0.859 399 D CB 1.342 41.579 40.800 -0.939 0.000 1.530 399 D HN 1.916 nan 8.370 nan 0.000 0.493 400 G N 2.278 110.997 108.800 -0.135 0.000 2.660 400 G HA2 -0.430 3.530 3.960 0.000 0.000 0.321 400 G HA3 -0.430 3.530 3.960 0.000 0.000 0.321 400 G C 1.327 176.204 174.900 -0.038 0.000 1.246 400 G CA 1.618 46.676 45.100 -0.069 0.000 1.000 400 G HN 1.104 nan 8.290 nan 0.000 0.550 401 T N -1.111 113.424 114.554 -0.031 0.000 2.946 401 T HA 0.202 4.552 4.350 0.000 0.000 0.271 401 T C 2.089 176.754 174.700 -0.058 0.000 1.104 401 T CA 1.860 63.936 62.100 -0.040 0.000 1.114 401 T CB -0.294 68.545 68.868 -0.048 0.000 0.867 401 T HN 1.746 nan 8.240 nan 0.000 0.513 402 G N 0.311 109.082 108.800 -0.049 0.000 3.159 402 G HA2 0.419 4.380 3.960 0.000 0.000 0.232 402 G HA3 0.419 4.380 3.960 0.000 0.000 0.232 402 G C 0.732 175.677 174.900 0.074 0.000 1.116 402 G CA -0.196 44.892 45.100 -0.020 0.000 0.767 402 G HN 0.869 nan 8.290 nan 0.000 0.547 403 R N 0.614 121.131 120.500 0.030 0.000 2.523 403 R HA 0.399 4.739 4.340 0.000 0.000 0.281 403 R C 1.718 178.058 176.300 0.067 0.000 0.969 403 R CA 0.837 56.961 56.100 0.039 0.000 1.093 403 R CB -1.196 29.110 30.300 0.010 0.000 0.917 403 R HN 1.588 nan 8.270 nan 0.000 0.408 404 G N 0.747 109.591 108.800 0.074 0.000 2.270 404 G HA2 -0.361 3.599 3.960 0.000 0.000 0.268 404 G HA3 -0.361 3.599 3.960 0.000 0.000 0.268 404 G C 1.165 176.109 174.900 0.073 0.000 0.982 404 G CA 1.877 47.016 45.100 0.064 0.000 0.628 404 G HN 2.039 nan 8.290 nan 0.000 0.544 405 T N -4.569 110.057 114.554 0.121 0.000 2.954 405 T HA 0.409 4.759 4.350 0.000 0.000 0.252 405 T C 0.646 175.384 174.700 0.063 0.000 0.983 405 T CA 0.763 62.938 62.100 0.125 0.000 0.941 405 T CB 0.517 69.524 68.868 0.232 0.000 1.141 405 T HN 0.633 nan 8.240 nan 0.000 0.500 406 H N -0.381 118.714 119.070 0.042 0.000 2.949 406 H HA 0.571 5.127 4.556 0.000 0.000 0.356 406 H C -1.602 173.777 175.328 0.085 0.000 1.212 406 H CA -1.126 54.952 56.048 0.052 0.000 1.136 406 H CB 2.380 32.167 29.762 0.042 0.000 1.869 406 H HN 0.053 nan 8.280 nan 0.000 0.556 407 L N 1.408 122.775 121.223 0.240 0.000 2.276 407 L HA 0.281 4.621 4.340 0.000 0.000 0.286 407 L C -0.458 176.553 176.870 0.236 0.000 1.061 407 L CA 0.085 55.058 54.840 0.222 0.000 0.807 407 L CB 0.944 43.128 42.059 0.210 0.000 1.177 407 L HN 0.384 nan 8.230 nan 0.000 0.429 408 S N 6.294 122.124 115.700 0.218 0.000 2.451 408 S HA 0.636 5.106 4.470 0.000 0.000 0.301 408 S C -0.766 173.857 174.600 0.038 0.000 1.116 408 S CA -0.535 57.721 58.200 0.093 0.000 1.093 408 S CB 1.183 64.492 63.200 0.181 0.000 1.017 408 S HN 0.669 nan 8.310 nan 0.000 0.482 409 L N 4.254 125.275 121.223 -0.337 0.000 2.406 409 L HA 0.670 5.011 4.340 0.000 0.000 0.272 409 L C -1.946 174.643 176.870 -0.468 0.000 0.980 409 L CA -0.644 54.033 54.840 -0.272 0.000 0.831 409 L CB 0.763 42.543 42.059 -0.465 0.000 1.253 409 L HN 0.578 nan 8.230 nan 0.000 0.406 410 F N 3.537 123.574 119.950 0.145 0.000 2.579 410 F HA 0.482 5.009 4.527 0.000 0.000 0.324 410 F C -0.417 175.531 175.800 0.248 0.000 1.058 410 F CA -0.673 57.438 58.000 0.184 0.000 0.944 410 F CB 1.670 40.746 39.000 0.128 0.000 1.245 410 F HN 0.248 nan 8.300 nan 0.000 0.477 411 F N 1.606 121.765 119.950 0.348 0.000 2.422 411 F HA 0.769 5.296 4.527 0.000 0.000 0.333 411 F C -1.004 174.854 175.800 0.096 0.000 1.095 411 F CA -1.079 57.074 58.000 0.254 0.000 1.038 411 F CB 1.169 40.442 39.000 0.456 0.000 1.156 411 F HN 0.122 nan 8.300 nan 0.000 0.483 412 V N 6.132 125.598 119.914 -0.747 0.000 2.525 412 V HA 0.358 4.478 4.120 0.000 0.000 0.299 412 V C -0.804 174.718 176.094 -0.954 0.000 1.034 412 V CA -0.981 60.938 62.300 -0.634 0.000 0.863 412 V CB 1.485 33.134 31.823 -0.290 0.000 0.999 412 V HN 0.598 nan 8.190 nan 0.000 0.423 413 V N 6.272 125.758 119.914 -0.713 0.000 2.461 413 V HA 0.446 4.566 4.120 0.000 0.000 0.275 413 V C 0.233 176.107 176.094 -0.366 0.000 1.047 413 V CA -0.041 61.918 62.300 -0.569 0.000 0.955 413 V CB 1.236 32.859 31.823 -0.332 0.000 0.988 413 V HN 0.811 nan 8.190 nan 0.000 0.471 414 M N 3.718 123.120 119.600 -0.331 0.000 2.598 414 M HA 0.469 4.949 4.480 0.000 0.000 0.317 414 M C 0.023 176.243 176.300 -0.133 0.000 1.201 414 M CA -0.735 54.414 55.300 -0.252 0.000 0.971 414 M CB 1.684 34.095 32.600 -0.315 0.000 1.657 414 M HN 0.446 nan 8.290 nan 0.000 0.470 415 K N 1.291 121.615 120.400 -0.126 0.000 2.363 415 K HA 0.274 4.594 4.320 0.000 0.000 0.289 415 K C -0.233 176.359 176.600 -0.014 0.000 1.063 415 K CA -0.111 56.131 56.287 -0.074 0.000 0.967 415 K CB 0.143 32.586 32.500 -0.096 0.000 0.987 415 K HN 0.826 nan 8.250 nan 0.000 0.473 416 G N 3.898 112.744 108.800 0.078 0.000 2.451 416 G HA2 0.229 4.189 3.960 0.000 0.000 0.303 416 G HA3 0.229 4.189 3.960 0.000 0.000 0.303 416 G C -1.521 173.461 174.900 0.136 0.000 1.166 416 G CA -1.347 43.833 45.100 0.134 0.000 0.884 416 G HN 0.540 nan 8.290 nan 0.000 0.514 417 P HA -0.063 nan 4.420 nan 0.000 0.223 417 P C 0.454 177.829 177.300 0.125 0.000 1.151 417 P CA 0.783 63.956 63.100 0.122 0.000 0.787 417 P CB 0.478 32.256 31.700 0.130 0.000 0.788 418 N N -0.234 118.562 118.700 0.159 0.000 2.234 418 N HA 0.012 4.752 4.740 0.000 0.000 0.227 418 N C 0.625 176.225 175.510 0.149 0.000 1.151 418 N CA -0.115 53.017 53.050 0.137 0.000 0.865 418 N CB 0.058 38.640 38.487 0.158 0.000 1.066 418 N HN -0.001 nan 8.380 nan 0.000 0.515 419 D N 1.857 122.386 120.400 0.214 0.000 2.203 419 D HA -0.148 4.492 4.640 0.000 0.000 0.199 419 D C 1.808 178.342 176.300 0.390 0.000 0.997 419 D CA 0.860 55.096 54.000 0.394 0.000 0.863 419 D CB 0.033 41.032 40.800 0.331 0.000 0.928 419 D HN 0.289 nan 8.370 nan 0.000 0.458 420 A N 0.126 123.067 122.820 0.202 0.000 2.070 420 A HA -0.082 4.238 4.320 0.000 0.000 0.220 420 A C 2.135 179.805 177.584 0.144 0.000 1.159 420 A CA 0.738 52.870 52.037 0.158 0.000 0.656 420 A CB -0.446 18.602 19.000 0.080 0.000 0.800 420 A HN 0.274 nan 8.150 nan 0.000 0.453 421 L N -0.859 120.428 121.223 0.107 0.000 2.592 421 L HA 0.190 4.530 4.340 0.000 0.000 0.227 421 L C -0.473 176.397 176.870 -0.000 0.000 1.127 421 L CA -0.392 54.474 54.840 0.043 0.000 0.884 421 L CB -0.109 41.953 42.059 0.005 0.000 1.065 421 L HN 0.177 nan 8.230 nan 0.000 0.457 422 L N 0.051 121.281 121.223 0.011 0.000 2.352 422 L HA 0.545 4.885 4.340 0.000 0.000 0.269 422 L C 0.751 177.486 176.870 -0.225 0.000 1.034 422 L CA -0.157 54.541 54.840 -0.238 0.000 0.806 422 L CB 0.816 42.498 42.059 -0.629 0.000 1.244 422 L HN -0.027 nan 8.230 nan 0.000 0.447 423 R N 0.662 120.998 120.500 -0.273 0.000 2.390 423 R HA 0.552 4.893 4.340 0.000 0.000 0.291 423 R C -1.398 174.710 176.300 -0.320 0.000 1.070 423 R CA -0.318 55.700 56.100 -0.137 0.000 1.014 423 R CB -0.103 30.172 30.300 -0.042 0.000 1.007 423 R HN 0.631 nan 8.270 nan 0.000 0.466 424 W N 1.900 123.315 121.300 0.192 0.000 2.864 424 W HA 0.589 5.249 4.660 0.000 0.000 0.343 424 W C -1.539 175.066 176.519 0.143 0.000 1.109 424 W CA -1.746 55.724 57.345 0.209 0.000 1.192 424 W CB 1.450 31.025 29.460 0.191 0.000 1.426 424 W HN 0.671 nan 8.180 nan 0.000 0.529 425 P HA 0.151 nan 4.420 nan 0.000 0.274 425 P C -0.893 176.622 177.300 0.357 0.000 1.256 425 P CA -0.343 63.065 63.100 0.514 0.000 0.795 425 P CB 0.764 32.693 31.700 0.382 0.000 1.038 426 F N 1.817 121.948 119.950 0.301 0.000 2.578 426 F HA 0.082 4.609 4.527 0.000 0.000 0.381 426 F C 0.727 176.502 175.800 -0.042 0.000 1.069 426 F CA 0.297 58.270 58.000 -0.046 0.000 1.231 426 F CB -0.037 39.057 39.000 0.156 0.000 1.086 426 F HN 0.299 nan 8.300 nan 0.000 0.564 427 N N 3.878 122.149 118.700 -0.714 0.000 2.622 427 N HA 0.113 4.853 4.740 0.000 0.000 0.304 427 N C -1.566 173.556 175.510 -0.648 0.000 1.844 427 N CA -0.324 52.410 53.050 -0.527 0.000 0.886 427 N CB 0.108 38.439 38.487 -0.259 0.000 1.366 427 N HN 0.476 nan 8.380 nan 0.000 0.491 428 Q N 0.376 119.526 119.800 -1.083 0.000 2.274 428 Q HA 0.241 4.581 4.340 0.000 0.000 0.260 428 Q C -0.399 175.342 176.000 -0.432 0.000 0.974 428 Q CA -0.477 54.910 55.803 -0.694 0.000 0.876 428 Q CB 2.062 30.353 28.738 -0.745 0.000 1.297 428 Q HN 0.253 nan 8.270 nan 0.000 0.446 429 K N 1.106 121.335 120.400 -0.286 0.000 2.350 429 K HA 0.280 4.601 4.320 0.000 0.000 0.279 429 K C -0.915 175.486 176.600 -0.332 0.000 1.027 429 K CA -0.174 55.953 56.287 -0.266 0.000 0.969 429 K CB 0.585 32.973 32.500 -0.187 0.000 0.954 429 K HN 0.316 nan 8.250 nan 0.000 0.474 430 V N 3.799 123.363 119.914 -0.583 0.000 2.409 430 V HA 0.220 4.340 4.120 0.000 0.000 0.291 430 V C -0.520 175.220 176.094 -0.590 0.000 1.020 430 V CA -0.773 61.117 62.300 -0.683 0.000 0.848 430 V CB 1.827 32.949 31.823 -1.168 0.000 0.990 430 V HN 0.863 nan 8.190 nan 0.000 0.430 431 T N 6.808 121.195 114.554 -0.279 0.000 2.794 431 T HA 0.687 5.037 4.350 0.000 0.000 0.280 431 T C -0.412 174.257 174.700 -0.052 0.000 0.987 431 T CA -0.279 61.739 62.100 -0.138 0.000 0.993 431 T CB 0.863 69.694 68.868 -0.062 0.000 0.939 431 T HN 0.345 nan 8.240 nan 0.000 0.449 432 L N 4.045 125.284 121.223 0.027 0.000 2.346 432 L HA 0.694 5.034 4.340 0.000 0.000 0.276 432 L C -0.367 176.655 176.870 0.255 0.000 1.006 432 L CA -0.765 54.114 54.840 0.064 0.000 0.817 432 L CB 1.652 43.663 42.059 -0.081 0.000 1.272 432 L HN 0.460 nan 8.230 nan 0.000 0.421 433 M N 4.141 123.876 119.600 0.225 0.000 2.501 433 M HA 0.445 4.926 4.480 0.000 0.000 0.293 433 M C -1.471 175.025 176.300 0.325 0.000 1.192 433 M CA -0.682 54.820 55.300 0.337 0.000 0.886 433 M CB 3.118 35.794 32.600 0.126 0.000 1.710 433 M HN 0.291 nan 8.290 nan 0.000 0.457 434 L N 3.745 125.191 121.223 0.371 0.000 2.295 434 L HA 0.555 4.895 4.340 0.000 0.000 0.281 434 L C -1.395 175.638 176.870 0.271 0.000 1.018 434 L CA -0.254 54.744 54.840 0.264 0.000 0.841 434 L CB 0.815 42.975 42.059 0.170 0.000 1.218 434 L HN 0.642 nan 8.230 nan 0.000 0.424 435 L N 3.856 125.229 121.223 0.250 0.000 2.410 435 L HA 0.223 4.563 4.340 0.000 0.000 0.273 435 L C 0.067 177.226 176.870 0.481 0.000 1.144 435 L CA -0.299 54.719 54.840 0.297 0.000 0.863 435 L CB 0.483 42.574 42.059 0.053 0.000 1.140 435 L HN 0.612 nan 8.230 nan 0.000 0.463 436 D N 2.874 123.639 120.400 0.609 0.000 2.317 436 D HA 0.028 4.668 4.640 0.000 0.000 0.252 436 D C 0.536 176.858 176.300 0.036 0.000 1.174 436 D CA 0.021 54.064 54.000 0.071 0.000 0.866 436 D CB 1.012 41.685 40.800 -0.212 0.000 1.127 436 D HN 0.442 nan 8.370 nan 0.000 0.467 437 Q N 2.631 122.405 119.800 -0.044 0.000 2.387 437 Q HA 0.041 4.381 4.340 0.000 0.000 0.211 437 Q C -0.003 175.950 176.000 -0.078 0.000 0.952 437 Q CA 0.278 56.056 55.803 -0.042 0.000 0.957 437 Q CB 0.055 28.786 28.738 -0.012 0.000 1.002 437 Q HN 0.441 nan 8.270 nan 0.000 0.502 438 N N -0.051 118.580 118.700 -0.116 0.000 2.194 438 N HA 0.114 4.854 4.740 0.000 0.000 0.231 438 N C -0.755 174.679 175.510 -0.127 0.000 1.247 438 N CA -0.136 52.844 53.050 -0.118 0.000 0.884 438 N CB 0.546 38.948 38.487 -0.142 0.000 1.146 438 N HN 0.147 nan 8.380 nan 0.000 0.516 439 N N -0.639 117.986 118.700 -0.124 0.000 2.666 439 N HA -0.335 4.405 4.740 0.000 0.000 0.248 439 N C 1.352 176.702 175.510 -0.267 0.000 1.118 439 N CA 0.606 53.551 53.050 -0.176 0.000 0.722 439 N CB -0.241 38.215 38.487 -0.052 0.000 1.050 439 N HN 0.480 nan 8.380 nan 0.000 0.550 440 R N 0.229 120.562 120.500 -0.279 0.000 2.048 440 R HA 0.291 4.631 4.340 0.000 0.000 0.221 440 R C 1.182 177.332 176.300 -0.251 0.000 1.174 440 R CA 1.837 57.806 56.100 -0.220 0.000 0.971 440 R CB -0.635 29.560 30.300 -0.176 0.000 0.863 440 R HN 0.473 nan 8.270 nan 0.000 0.439 441 E N 2.007 122.044 120.200 -0.272 0.000 2.409 441 E HA 0.478 4.828 4.350 0.000 0.000 0.259 441 E C -1.314 175.256 176.600 -0.050 0.000 0.932 441 E CA -0.754 55.547 56.400 -0.164 0.000 0.809 441 E CB 0.005 29.674 29.700 -0.052 0.000 1.341 441 E HN 0.612 nan 8.360 nan 0.000 0.405 442 H N 0.212 119.344 119.070 0.104 0.000 2.629 442 H HA 0.377 4.933 4.556 0.000 0.000 0.357 442 H C 0.435 175.820 175.328 0.095 0.000 1.121 442 H CA -0.563 55.579 56.048 0.158 0.000 1.406 442 H CB 1.638 31.461 29.762 0.102 0.000 1.456 442 H HN 0.361 nan 8.280 nan 0.000 0.579 443 V N 4.852 124.869 119.914 0.172 0.000 2.461 443 V HA 0.190 4.310 4.120 0.000 0.000 0.275 443 V C 0.653 176.734 176.094 -0.021 0.000 1.047 443 V CA -0.139 62.103 62.300 -0.097 0.000 0.955 443 V CB 0.671 32.251 31.823 -0.404 0.000 0.988 443 V HN 0.562 nan 8.190 nan 0.000 0.471 444 I N 3.814 124.359 120.570 -0.043 0.000 2.722 444 I HA 0.674 4.844 4.170 0.000 0.000 0.295 444 I C -1.631 174.531 176.117 0.074 0.000 1.161 444 I CA -0.213 61.139 61.300 0.087 0.000 1.032 444 I CB 2.323 40.381 38.000 0.097 0.000 1.244 444 I HN 0.654 nan 8.210 nan 0.000 0.421 445 D N 4.733 125.261 120.400 0.213 0.000 2.596 445 D HA 0.880 5.520 4.640 0.000 0.000 0.262 445 D C -1.746 174.643 176.300 0.149 0.000 1.210 445 D CA -0.160 53.954 54.000 0.191 0.000 0.873 445 D CB 2.663 43.639 40.800 0.294 0.000 1.408 445 D HN 0.838 nan 8.370 nan 0.000 0.441 446 A N 0.280 123.164 122.820 0.106 0.000 2.608 446 A HA 0.737 5.057 4.320 0.000 0.000 0.292 446 A C -1.831 175.785 177.584 0.053 0.000 1.066 446 A CA -0.716 51.303 52.037 -0.030 0.000 0.676 446 A CB 0.978 19.938 19.000 -0.066 0.000 1.277 446 A HN 0.621 nan 8.150 nan 0.000 0.413 447 F N -0.853 119.094 119.950 -0.005 0.000 2.668 447 F HA 0.858 5.385 4.527 0.000 0.000 0.309 447 F C -0.734 175.020 175.800 -0.077 0.000 1.117 447 F CA -1.179 56.807 58.000 -0.022 0.000 0.951 447 F CB 1.181 40.189 39.000 0.013 0.000 1.323 447 F HN 0.473 nan 8.300 nan 0.000 0.451 448 R N 1.711 122.351 120.500 0.234 0.000 2.368 448 R HA 0.495 4.835 4.340 0.000 0.000 0.302 448 R C -2.730 173.610 176.300 0.067 0.000 1.002 448 R CA -1.924 54.210 56.100 0.056 0.000 0.929 448 R CB 1.295 31.584 30.300 -0.019 0.000 1.073 448 R HN 0.452 nan 8.270 nan 0.000 0.464 449 P HA -0.073 nan 4.420 nan 0.000 0.267 449 P C -0.415 176.568 177.300 -0.528 0.000 1.200 449 P CA 0.028 62.683 63.100 -0.741 0.000 0.772 449 P CB 0.464 31.578 31.700 -0.977 0.000 0.855 450 D N 2.574 122.658 120.400 -0.526 0.000 2.453 450 D HA 0.015 4.655 4.640 0.000 0.000 0.223 450 D C 1.038 177.331 176.300 -0.012 0.000 1.183 450 D CA -0.099 53.830 54.000 -0.118 0.000 0.933 450 D CB -0.049 40.778 40.800 0.045 0.000 1.038 450 D HN -0.073 nan 8.370 nan 0.000 0.513 451 V N 3.117 123.011 119.914 -0.033 0.000 2.428 451 V HA -0.307 3.813 4.120 0.000 0.000 0.255 451 V C 2.385 178.555 176.094 0.127 0.000 1.080 451 V CA 2.475 64.810 62.300 0.057 0.000 1.083 451 V CB -1.125 30.714 31.823 0.027 0.000 0.665 451 V HN 0.786 nan 8.190 nan 0.000 0.461 452 T N -3.748 110.868 114.554 0.104 0.000 3.129 452 T HA 0.091 4.441 4.350 0.000 0.000 0.251 452 T C 0.897 175.674 174.700 0.128 0.000 1.117 452 T CA 0.650 62.812 62.100 0.103 0.000 1.034 452 T CB 0.102 69.011 68.868 0.067 0.000 0.968 452 T HN 0.337 nan 8.240 nan 0.000 0.526 453 S N 1.417 117.235 115.700 0.197 0.000 2.584 453 S HA 0.352 4.822 4.470 0.000 0.000 0.273 453 S C 1.612 176.327 174.600 0.191 0.000 1.311 453 S CA -0.140 58.185 58.200 0.208 0.000 1.034 453 S CB 1.034 64.422 63.200 0.313 0.000 0.939 453 S HN 0.530 nan 8.310 nan 0.000 0.513 454 S N 3.315 119.068 115.700 0.089 0.000 2.447 454 S HA -0.066 4.404 4.470 0.000 0.000 0.233 454 S C 1.701 176.289 174.600 -0.020 0.000 1.006 454 S CA 1.144 59.366 58.200 0.035 0.000 0.957 454 S CB -0.468 62.729 63.200 -0.005 0.000 0.773 454 S HN 0.600 nan 8.310 nan 0.000 0.507 455 S N 0.878 116.531 115.700 -0.078 0.000 2.474 455 S HA 0.155 4.625 4.470 0.000 0.000 0.235 455 S C 0.385 174.631 174.600 -0.589 0.000 0.997 455 S CA 0.799 58.773 58.200 -0.376 0.000 0.949 455 S CB -0.374 62.497 63.200 -0.548 0.000 0.766 455 S HN 0.710 nan 8.310 nan 0.000 0.517 456 F N 0.850 120.898 119.950 0.163 0.000 2.735 456 F HA 0.369 4.896 4.527 0.000 0.000 0.308 456 F C 0.621 176.626 175.800 0.341 0.000 1.112 456 F CA -0.615 57.555 58.000 0.285 0.000 1.235 456 F CB 0.295 39.498 39.000 0.339 0.000 1.027 456 F HN -0.061 nan 8.300 nan 0.000 0.528 457 Q N 0.837 120.806 119.800 0.282 0.000 2.212 457 Q HA 0.279 4.619 4.340 0.000 0.000 0.238 457 Q C 0.279 176.239 176.000 -0.067 0.000 0.955 457 Q CA -0.815 55.105 55.803 0.195 0.000 0.906 457 Q CB 1.172 29.951 28.738 0.068 0.000 1.215 457 Q HN 0.275 nan 8.270 nan 0.000 0.478 458 R N 1.819 122.061 120.500 -0.429 0.000 2.502 458 R HA 0.061 4.401 4.340 0.000 0.000 0.292 458 R C -2.092 173.815 176.300 -0.655 0.000 0.998 458 R CA -0.882 54.428 56.100 -1.316 0.000 1.056 458 R CB -0.151 29.295 30.300 -1.424 0.000 0.939 458 R HN 0.229 nan 8.270 nan 0.000 0.411 459 P HA -0.075 nan 4.420 nan 0.000 0.264 459 P C -0.169 176.983 177.300 -0.246 0.000 1.193 459 P CA -0.097 62.818 63.100 -0.309 0.000 0.763 459 P CB 1.046 32.599 31.700 -0.243 0.000 0.810 460 V N 2.754 122.561 119.914 -0.180 0.000 2.788 460 V HA 0.014 4.134 4.120 0.000 0.000 0.241 460 V C 0.996 177.020 176.094 -0.116 0.000 1.083 460 V CA 1.152 63.370 62.300 -0.137 0.000 1.103 460 V CB -0.601 31.156 31.823 -0.110 0.000 0.800 460 V HN 0.510 nan 8.190 nan 0.000 0.476 461 N N 0.463 119.092 118.700 -0.119 0.000 2.476 461 N HA 0.083 4.823 4.740 0.000 0.000 0.287 461 N C 0.679 176.115 175.510 -0.124 0.000 1.262 461 N CA -0.195 52.790 53.050 -0.109 0.000 0.980 461 N CB 0.485 38.910 38.487 -0.104 0.000 1.163 461 N HN 0.022 nan 8.380 nan 0.000 0.592 462 D N -0.108 120.216 120.400 -0.127 0.000 2.144 462 D HA -0.013 4.627 4.640 0.000 0.000 0.199 462 D C -0.224 175.971 176.300 -0.175 0.000 0.984 462 D CA 1.585 55.498 54.000 -0.145 0.000 0.834 462 D CB 0.347 41.054 40.800 -0.156 0.000 0.955 462 D HN 0.344 nan 8.370 nan 0.000 0.465 463 M N -0.389 119.105 119.600 -0.176 0.000 2.470 463 M HA 0.270 4.750 4.480 0.000 0.000 0.285 463 M C -0.704 175.499 176.300 -0.162 0.000 1.213 463 M CA -0.948 54.238 55.300 -0.190 0.000 0.901 463 M CB 2.324 34.800 32.600 -0.206 0.000 1.718 463 M HN -0.336 nan 8.290 nan 0.000 0.469 464 N N 0.938 119.529 118.700 -0.182 0.000 2.413 464 N HA 0.546 5.286 4.740 0.000 0.000 0.266 464 N C -0.631 174.786 175.510 -0.154 0.000 1.238 464 N CA -0.364 52.584 53.050 -0.171 0.000 0.972 464 N CB 0.680 39.041 38.487 -0.211 0.000 1.210 464 N HN 0.557 nan 8.380 nan 0.000 0.547 465 I N 0.966 121.450 120.570 -0.144 0.000 2.648 465 I HA 0.053 4.223 4.170 0.000 0.000 0.284 465 I C 0.919 176.938 176.117 -0.162 0.000 1.153 465 I CA -0.341 60.882 61.300 -0.128 0.000 1.426 465 I CB 0.350 38.282 38.000 -0.114 0.000 1.381 465 I HN 0.406 nan 8.210 nan 0.000 0.571 466 A N 5.273 128.006 122.820 -0.144 0.000 2.425 466 A HA 0.448 4.768 4.320 0.000 0.000 0.249 466 A C 0.087 177.629 177.584 -0.070 0.000 1.084 466 A CA -0.002 51.968 52.037 -0.111 0.000 0.781 466 A CB 0.648 19.581 19.000 -0.113 0.000 1.019 466 A HN 0.669 nan 8.150 nan 0.000 0.490 467 S N 0.461 116.240 115.700 0.130 0.000 2.549 467 S HA 0.842 5.312 4.470 0.000 0.000 0.280 467 S C 0.175 175.006 174.600 0.385 0.000 1.109 467 S CA 0.420 58.763 58.200 0.239 0.000 0.905 467 S CB 1.527 64.769 63.200 0.070 0.000 1.081 467 S HN 2.183 nan 8.310 nan 0.000 0.477 468 G N 1.471 110.434 108.800 0.273 0.000 2.492 468 G HA2 0.163 4.123 3.960 0.000 0.000 0.065 468 G HA3 0.163 4.123 3.960 0.000 0.000 0.065 468 G C -1.346 173.494 174.900 -0.101 0.000 0.956 468 G CA 0.310 45.430 45.100 0.034 0.000 1.223 468 G HN 1.006 nan 8.290 nan 0.000 0.511 469 C N 3.186 122.297 119.300 -0.316 0.000 2.409 469 C HA 0.514 4.974 4.460 0.000 0.000 0.297 469 C C -0.831 173.927 174.990 -0.387 0.000 1.083 469 C CA -0.634 58.268 59.018 -0.195 0.000 1.515 469 C CB 1.335 29.141 27.740 0.110 0.000 1.869 469 C HN 0.555 nan 8.230 nan 0.000 0.413 470 P HA -0.089 nan 4.420 nan 0.000 0.220 470 P C 0.327 177.559 177.300 -0.113 0.000 1.148 470 P CA 1.271 64.282 63.100 -0.147 0.000 0.803 470 P CB 0.436 32.155 31.700 0.031 0.000 0.782 471 L N -1.291 119.859 121.223 -0.122 0.000 3.030 471 L HA 0.284 4.624 4.340 0.000 0.000 0.252 471 L C 1.394 178.295 176.870 0.052 0.000 1.316 471 L CA -0.630 54.081 54.840 -0.215 0.000 0.975 471 L CB -0.313 41.514 42.059 -0.388 0.000 1.357 471 L HN -0.206 nan 8.230 nan 0.000 0.534 472 F N 0.791 120.727 119.950 -0.023 0.000 2.084 472 F HA -0.048 4.479 4.527 0.000 0.000 0.296 472 F C 0.915 176.746 175.800 0.052 0.000 1.111 472 F CA 0.516 58.519 58.000 0.005 0.000 1.224 472 F CB 0.324 39.309 39.000 -0.025 0.000 0.991 472 F HN 0.314 nan 8.300 nan 0.000 0.471 473 C N 2.859 122.229 119.300 0.117 0.000 2.716 473 C HA 0.424 4.884 4.460 0.000 0.000 0.366 473 C C -2.685 172.294 174.990 -0.018 0.000 1.073 473 C CA -1.834 57.150 59.018 -0.057 0.000 1.260 473 C CB 1.001 28.635 27.740 -0.176 0.000 1.755 473 C HN 0.205 nan 8.230 nan 0.000 0.475 474 P HA 0.052 nan 4.420 nan 0.000 0.268 474 P C 0.975 178.148 177.300 -0.212 0.000 1.204 474 P CA 0.573 63.381 63.100 -0.486 0.000 0.768 474 P CB 0.890 32.329 31.700 -0.435 0.000 0.842 475 V N 2.909 122.723 119.914 -0.166 0.000 2.453 475 V HA -0.287 3.833 4.120 0.000 0.000 0.252 475 V C 2.694 178.778 176.094 -0.016 0.000 1.068 475 V CA 2.844 65.124 62.300 -0.035 0.000 1.070 475 V CB -1.574 30.245 31.823 -0.007 0.000 0.664 475 V HN 0.717 nan 8.190 nan 0.000 0.461 476 S N -0.152 115.517 115.700 -0.051 0.000 2.383 476 S HA -0.254 4.216 4.470 0.000 0.000 0.227 476 S C 1.967 176.569 174.600 0.004 0.000 1.026 476 S CA 1.558 59.748 58.200 -0.017 0.000 0.981 476 S CB -0.349 62.833 63.200 -0.031 0.000 0.818 476 S HN 0.632 nan 8.310 nan 0.000 0.472 477 K N 1.289 121.676 120.400 -0.023 0.000 1.978 477 K HA -0.155 4.165 4.320 0.000 0.000 0.214 477 K C 1.506 178.161 176.600 0.091 0.000 1.049 477 K CA 1.725 58.023 56.287 0.018 0.000 0.939 477 K CB -0.440 32.027 32.500 -0.056 0.000 0.721 477 K HN 0.682 nan 8.250 nan 0.000 0.441 478 M N -1.164 118.442 119.600 0.010 0.000 2.014 478 M HA 0.336 4.816 4.480 0.000 0.000 0.182 478 M C 1.266 177.626 176.300 0.101 0.000 1.082 478 M CA 1.040 56.382 55.300 0.069 0.000 1.340 478 M CB -0.617 31.927 32.600 -0.093 0.000 1.026 478 M HN 0.352 nan 8.290 nan 0.000 0.680 479 E N -0.513 119.751 120.200 0.108 0.000 3.865 479 E HA -0.353 3.998 4.350 0.000 0.000 0.284 479 E C 1.825 178.522 176.600 0.162 0.000 1.315 479 E CA 4.038 60.590 56.400 0.254 0.000 1.960 479 E CB -2.606 27.269 29.700 0.290 0.000 1.748 479 E HN 1.599 nan 8.360 nan 0.000 0.299 480 A N 0.555 123.445 122.820 0.117 0.000 2.428 480 A HA 0.079 4.399 4.320 0.000 0.000 0.232 480 A C 2.371 179.994 177.584 0.066 0.000 1.624 480 A CA 4.677 56.760 52.037 0.078 0.000 0.985 480 A CB -1.409 17.624 19.000 0.054 0.000 0.733 480 A HN 2.216 nan 8.150 nan 0.000 0.525 481 K N -2.482 117.950 120.400 0.053 0.000 4.224 481 K HA 0.546 4.866 4.320 0.000 0.000 0.287 481 K C 0.552 177.166 176.600 0.023 0.000 1.001 481 K CA 0.715 57.020 56.287 0.030 0.000 1.773 481 K CB -0.943 31.565 32.500 0.014 0.000 3.230 481 K HN 1.104 nan 8.250 nan 0.000 0.889 482 N N -1.171 117.524 118.700 -0.007 0.000 6.631 482 N HA -0.163 4.577 4.740 0.000 0.000 0.405 482 N C 0.222 175.641 175.510 -0.151 0.000 0.935 482 N CA 1.351 54.358 53.050 -0.072 0.000 1.347 482 N CB -1.047 37.453 38.487 0.021 0.000 0.808 482 N HN 0.514 nan 8.380 nan 0.000 0.362 483 S N -1.286 114.204 115.700 -0.350 0.000 2.602 483 S HA 0.250 4.720 4.470 0.000 0.000 0.240 483 S C 0.405 174.798 174.600 -0.346 0.000 0.992 483 S CA -0.365 57.646 58.200 -0.315 0.000 0.971 483 S CB -0.113 62.899 63.200 -0.313 0.000 0.855 483 S HN 0.458 nan 8.310 nan 0.000 0.481 484 Y N 0.924 121.198 120.300 -0.044 0.000 2.269 484 Y HA 0.149 4.699 4.550 0.000 0.000 0.294 484 Y C 0.993 176.825 175.900 -0.112 0.000 1.120 484 Y CA 0.174 58.242 58.100 -0.052 0.000 1.159 484 Y CB 0.100 38.518 38.460 -0.071 0.000 1.024 484 Y HN 0.043 nan 8.280 nan 0.000 0.532 485 V N 2.183 122.077 119.914 -0.034 0.000 2.383 485 V HA 0.382 4.503 4.120 0.000 0.000 0.275 485 V C -0.273 175.788 176.094 -0.056 0.000 1.036 485 V CA -0.700 61.509 62.300 -0.153 0.000 0.889 485 V CB 1.140 32.819 31.823 -0.240 0.000 0.985 485 V HN 0.144 nan 8.190 nan 0.000 0.459 486 R N 3.382 123.867 120.500 -0.025 0.000 2.564 486 R HA 0.332 4.673 4.340 0.000 0.000 0.284 486 R C -0.772 175.543 176.300 0.025 0.000 1.031 486 R CA -0.498 55.607 56.100 0.009 0.000 0.904 486 R CB 1.343 31.657 30.300 0.023 0.000 1.199 486 R HN 0.788 nan 8.270 nan 0.000 0.443 487 D N 3.003 123.419 120.400 0.026 0.000 2.751 487 D HA -0.222 4.418 4.640 0.000 0.000 0.233 487 D C -0.590 175.729 176.300 0.031 0.000 1.149 487 D CA 1.970 55.988 54.000 0.031 0.000 0.682 487 D CB -0.651 40.171 40.800 0.037 0.000 1.068 487 D HN 0.932 nan 8.370 nan 0.000 0.429 488 D N -1.647 118.777 120.400 0.040 0.000 2.699 488 D HA -0.173 4.467 4.640 0.000 0.000 0.239 488 D C -0.641 175.690 176.300 0.053 0.000 1.136 488 D CA 1.414 55.461 54.000 0.077 0.000 0.668 488 D CB -0.831 40.016 40.800 0.077 0.000 1.060 488 D HN 0.694 nan 8.370 nan 0.000 0.429 489 A N -0.043 122.757 122.820 -0.034 0.000 2.589 489 A HA 0.714 5.034 4.320 0.000 0.000 0.296 489 A C -0.418 177.019 177.584 -0.246 0.000 1.062 489 A CA -0.485 51.465 52.037 -0.145 0.000 0.686 489 A CB 1.200 20.090 19.000 -0.183 0.000 1.282 489 A HN 0.682 nan 8.150 nan 0.000 0.404 490 I N -2.203 118.141 120.570 -0.377 0.000 2.892 490 I HA 0.933 5.104 4.170 0.000 0.000 0.306 490 I C -1.577 174.285 176.117 -0.424 0.000 1.078 490 I CA -1.103 60.022 61.300 -0.292 0.000 1.032 490 I CB 2.154 39.943 38.000 -0.353 0.000 1.229 490 I HN 0.408 nan 8.210 nan 0.000 0.435 491 F N 4.233 124.126 119.950 -0.096 0.000 2.493 491 F HA 0.601 5.128 4.527 0.000 0.000 0.329 491 F C -0.282 175.492 175.800 -0.043 0.000 1.126 491 F CA -0.739 57.214 58.000 -0.078 0.000 0.937 491 F CB 1.836 40.804 39.000 -0.052 0.000 1.146 491 F HN 0.169 nan 8.300 nan 0.000 0.442 492 I N 3.145 123.783 120.570 0.114 0.000 2.412 492 I HA 0.391 4.562 4.170 0.000 0.000 0.296 492 I C -0.402 175.809 176.117 0.157 0.000 0.987 492 I CA -0.860 60.523 61.300 0.139 0.000 1.180 492 I CB 1.820 39.925 38.000 0.175 0.000 1.340 492 I HN 0.575 nan 8.210 nan 0.000 0.455 493 K N 4.389 124.857 120.400 0.112 0.000 2.378 493 K HA 0.822 5.142 4.320 0.000 0.000 0.252 493 K C -1.385 175.255 176.600 0.067 0.000 0.931 493 K CA -0.507 55.813 56.287 0.055 0.000 0.794 493 K CB 2.368 34.865 32.500 -0.006 0.000 1.181 493 K HN 0.762 nan 8.250 nan 0.000 0.425 494 A N 4.940 127.790 122.820 0.050 0.000 2.371 494 A HA 0.681 5.001 4.320 0.000 0.000 0.311 494 A C -1.048 176.560 177.584 0.041 0.000 1.068 494 A CA -0.822 51.257 52.037 0.071 0.000 0.744 494 A CB 0.649 19.748 19.000 0.165 0.000 1.239 494 A HN 0.713 nan 8.150 nan 0.000 0.435 495 I N 2.744 123.344 120.570 0.049 0.000 2.439 495 I HA 0.306 4.476 4.170 0.000 0.000 0.285 495 I C -0.883 175.265 176.117 0.052 0.000 1.021 495 I CA -0.816 60.516 61.300 0.053 0.000 1.091 495 I CB 2.047 40.058 38.000 0.017 0.000 1.242 495 I HN 0.301 nan 8.210 nan 0.000 0.439 496 V N 5.241 125.236 119.914 0.135 0.000 2.364 496 V HA 0.140 4.260 4.120 0.000 0.000 0.272 496 V C 0.343 176.474 176.094 0.061 0.000 1.036 496 V CA -0.534 61.832 62.300 0.109 0.000 0.880 496 V CB 1.395 33.383 31.823 0.276 0.000 0.991 496 V HN 0.700 nan 8.190 nan 0.000 0.460 497 D N 4.150 124.537 120.400 -0.022 0.000 2.455 497 D HA 0.061 4.701 4.640 0.000 0.000 0.241 497 D C 0.490 176.781 176.300 -0.015 0.000 1.138 497 D CA 0.035 54.018 54.000 -0.029 0.000 0.877 497 D CB 1.238 41.993 40.800 -0.074 0.000 1.187 497 D HN 0.493 nan 8.370 nan 0.000 0.451 498 L N 3.035 124.266 121.223 0.013 0.000 2.741 498 L HA 0.089 4.429 4.340 0.000 0.000 0.237 498 L C 0.847 177.720 176.870 0.005 0.000 1.178 498 L CA -0.205 54.653 54.840 0.031 0.000 0.973 498 L CB 0.148 42.248 42.059 0.068 0.000 1.255 498 L HN 0.263 nan 8.230 nan 0.000 0.498 499 T N 0.957 115.497 114.554 -0.024 0.000 2.871 499 T HA 0.254 4.604 4.350 0.000 0.000 0.296 499 T C 1.251 175.929 174.700 -0.036 0.000 0.998 499 T CA 1.198 63.280 62.100 -0.029 0.000 1.162 499 T CB 0.905 69.747 68.868 -0.044 0.000 0.947 499 T HN 0.645 nan 8.240 nan 0.000 0.536 500 G N 2.584 111.372 108.800 -0.020 0.000 2.213 500 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 500 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 500 G C 0.079 174.979 174.900 -0.001 0.000 0.991 500 G CA -0.142 44.947 45.100 -0.019 0.000 0.629 500 G HN 0.629 nan 8.290 nan 0.000 0.517 501 L N 0.000 121.234 121.223 0.018 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.865 54.840 0.042 0.000 0.813 501 L CB 0.000 42.112 42.059 0.088 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502