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 1czy_1_A 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 0.000 177.588 177.584 0.006 0.000 1.274 334 A CA 0.000 52.039 52.037 0.004 0.000 0.836 334 A CB 0.000 19.002 19.000 0.004 0.000 0.831 335 M N -0.763 118.841 119.600 0.007 0.000 2.413 335 M HA 0.184 4.674 4.480 0.017 0.000 0.258 335 M C 2.014 178.320 176.300 0.011 0.000 1.081 335 M CA 3.351 58.656 55.300 0.009 0.000 1.047 335 M CB -2.393 30.212 32.600 0.010 0.000 1.390 335 M HN 2.210 nan 8.290 nan 0.000 0.438 336 A N 0.697 123.522 122.820 0.009 0.000 1.929 336 A HA 0.149 4.479 4.320 0.017 0.000 0.216 336 A C 2.035 179.624 177.584 0.009 0.000 1.176 336 A CA 2.067 54.109 52.037 0.009 0.000 0.628 336 A CB -1.496 17.509 19.000 0.007 0.000 0.816 336 A HN 0.866 nan 8.150 nan 0.000 0.444 337 D N -0.484 119.921 120.400 0.007 0.000 2.194 337 D HA 0.104 4.754 4.640 0.017 0.000 0.204 337 D C 1.915 178.221 176.300 0.011 0.000 0.964 337 D CA 1.332 55.336 54.000 0.006 0.000 0.846 337 D CB -0.344 40.458 40.800 0.003 0.000 0.962 337 D HN 0.312 nan 8.370 nan 0.000 0.490 338 L N 0.554 121.784 121.223 0.012 0.000 2.072 338 L HA 0.119 4.469 4.340 0.017 0.000 0.205 338 L C 2.833 179.715 176.870 0.020 0.000 1.079 338 L CA 2.690 57.539 54.840 0.015 0.000 0.752 338 L CB -0.669 41.398 42.059 0.014 0.000 0.906 338 L HN 0.356 nan 8.230 nan 0.000 0.436 339 E N -0.746 119.465 120.200 0.019 0.000 2.077 339 E HA -0.249 4.111 4.350 0.017 0.000 0.193 339 E C 2.140 178.756 176.600 0.027 0.000 0.989 339 E CA 2.056 58.470 56.400 0.023 0.000 0.800 339 E CB -1.334 28.379 29.700 0.021 0.000 0.746 339 E HN 0.713 nan 8.360 nan 0.000 0.452 340 Q N -0.176 119.637 119.800 0.023 0.000 2.061 340 Q HA -0.124 4.226 4.340 0.017 0.000 0.204 340 Q C 2.678 178.695 176.000 0.028 0.000 0.984 340 Q CA 3.516 59.333 55.803 0.023 0.000 0.846 340 Q CB -1.437 27.309 28.738 0.014 0.000 0.902 340 Q HN 0.912 nan 8.270 nan 0.000 0.421 341 K N 0.070 120.486 120.400 0.027 0.000 2.057 341 K HA 0.049 4.379 4.320 0.017 0.000 0.207 341 K C 2.467 179.094 176.600 0.045 0.000 1.049 341 K CA 1.500 57.807 56.287 0.033 0.000 0.931 341 K CB -1.192 31.325 32.500 0.028 0.000 0.714 341 K HN 0.515 nan 8.250 nan 0.000 0.440 342 V N 0.920 120.859 119.914 0.041 0.000 2.343 342 V HA -0.224 3.906 4.120 0.017 0.000 0.247 342 V C 2.522 178.651 176.094 0.058 0.000 1.051 342 V CA 1.581 63.910 62.300 0.048 0.000 1.036 342 V CB -0.497 31.350 31.823 0.040 0.000 0.654 342 V HN 0.440 nan 8.190 nan 0.000 0.451 343 L N 0.718 121.974 121.223 0.055 0.000 2.046 343 L HA -0.136 4.214 4.340 0.017 0.000 0.208 343 L C 2.888 179.805 176.870 0.078 0.000 1.077 343 L CA 2.500 57.379 54.840 0.065 0.000 0.747 343 L CB -1.467 40.627 42.059 0.058 0.000 0.896 343 L HN 0.530 nan 8.230 nan 0.000 0.432 344 E N -0.729 119.512 120.200 0.069 0.000 2.072 344 E HA -0.214 4.146 4.350 0.017 0.000 0.191 344 E C 2.099 178.763 176.600 0.108 0.000 0.985 344 E CA 1.718 58.164 56.400 0.076 0.000 0.801 344 E CB -0.734 28.998 29.700 0.054 0.000 0.750 344 E HN 0.537 nan 8.360 nan 0.000 0.452 345 M N -0.164 119.500 119.600 0.108 0.000 2.108 345 M HA -0.123 4.367 4.480 0.017 0.000 0.261 345 M C 2.522 178.908 176.300 0.143 0.000 1.066 345 M CA 2.087 57.467 55.300 0.134 0.000 1.107 345 M CB -0.188 32.474 32.600 0.103 0.000 1.356 345 M HN 0.528 nan 8.290 nan 0.000 0.406 346 E N 0.546 120.816 120.200 0.117 0.000 2.160 346 E HA -0.196 4.164 4.350 0.017 0.000 0.195 346 E C 1.720 178.404 176.600 0.139 0.000 0.991 346 E CA 1.397 57.866 56.400 0.114 0.000 0.810 346 E CB 0.062 29.818 29.700 0.092 0.000 0.742 346 E HN 0.511 nan 8.360 nan 0.000 0.466 347 A N 0.768 123.685 122.820 0.161 0.000 2.147 347 A HA 0.076 4.406 4.320 0.017 0.000 0.211 347 A C 1.171 178.929 177.584 0.289 0.000 1.160 347 A CA 0.389 52.558 52.037 0.219 0.000 0.781 347 A CB -0.103 19.040 19.000 0.237 0.000 0.842 347 A HN 0.323 nan 8.150 nan 0.000 0.475 348 S N 0.649 116.480 115.700 0.218 0.000 2.572 348 S HA 0.427 4.907 4.470 0.017 0.000 0.279 348 S C 0.203 174.902 174.600 0.164 0.000 1.341 348 S CA 0.344 58.647 58.200 0.171 0.000 1.043 348 S CB 0.532 63.823 63.200 0.150 0.000 0.887 348 S HN 0.795 nan 8.310 nan 0.000 0.516 349 T N -0.744 113.857 114.554 0.078 0.000 2.906 349 T HA 0.605 4.965 4.350 0.017 0.000 0.295 349 T C -1.080 173.577 174.700 -0.073 0.000 1.075 349 T CA -0.758 61.430 62.100 0.146 0.000 1.005 349 T CB 0.982 70.000 68.868 0.250 0.000 1.136 349 T HN 0.613 nan 8.240 nan 0.000 0.498 350 Y N 0.572 121.014 120.300 0.236 0.000 2.672 350 Y HA 0.296 4.853 4.550 0.012 0.000 0.272 350 Y C 0.449 176.457 175.900 0.180 0.000 1.055 350 Y CA -0.966 57.255 58.100 0.203 0.000 1.151 350 Y CB 0.481 38.965 38.460 0.041 0.000 1.190 350 Y HN 0.830 nan 8.280 nan 0.000 0.574 351 D N -2.324 118.249 120.400 0.290 0.000 2.582 351 D HA 0.236 4.886 4.640 0.017 0.000 0.246 351 D C 1.576 178.016 176.300 0.233 0.000 1.334 351 D CA 0.238 54.375 54.000 0.227 0.000 0.805 351 D CB 0.199 41.102 40.800 0.172 0.000 1.087 351 D HN 0.244 nan 8.370 nan 0.000 0.499 352 G N -0.195 108.799 108.800 0.324 0.000 2.189 352 G HA2 -0.253 3.717 3.960 0.017 0.000 0.267 352 G HA3 -0.253 3.717 3.960 0.017 0.000 0.267 352 G C 0.042 175.132 174.900 0.317 0.000 0.975 352 G CA 0.502 45.834 45.100 0.388 0.000 0.644 352 G HN 0.449 nan 8.290 nan 0.000 0.537 353 V N 0.571 120.604 119.914 0.198 0.000 2.417 353 V HA 0.761 4.891 4.120 0.017 0.000 0.291 353 V C -0.471 175.618 176.094 -0.008 0.000 1.024 353 V CA -0.730 61.613 62.300 0.071 0.000 0.861 353 V CB 1.564 33.424 31.823 0.061 0.000 0.985 353 V HN 0.363 nan 8.190 nan 0.000 0.436 354 F N 5.835 125.544 119.950 -0.401 0.000 2.561 354 F HA 0.710 5.244 4.527 0.013 0.000 0.313 354 F C -0.751 174.907 175.800 -0.237 0.000 1.126 354 F CA -0.920 56.767 58.000 -0.522 0.000 0.918 354 F CB 1.589 39.748 39.000 -1.402 0.000 1.199 354 F HN 0.327 nan 8.300 nan 0.000 0.444 355 I N 5.178 125.316 120.570 -0.721 0.000 2.410 355 I HA 0.166 4.346 4.170 0.017 0.000 0.286 355 I C -1.661 174.095 176.117 -0.600 0.000 1.009 355 I CA -0.640 60.410 61.300 -0.416 0.000 1.111 355 I CB 1.369 39.278 38.000 -0.152 0.000 1.262 355 I HN 0.598 nan 8.210 nan 0.000 0.443 356 W N 8.705 129.688 121.300 -0.529 0.000 2.278 356 W HA 0.367 5.036 4.660 0.015 0.000 0.317 356 W C -0.357 176.049 176.519 -0.189 0.000 1.030 356 W CA -1.489 55.642 57.345 -0.358 0.000 1.334 356 W CB 0.880 30.295 29.460 -0.074 0.000 1.215 356 W HN 0.322 nan 8.180 nan 0.000 0.405 357 K N 7.057 127.416 120.400 -0.068 0.000 2.262 357 K HA 0.367 4.697 4.320 0.017 0.000 0.282 357 K C -0.657 175.663 176.600 -0.466 0.000 1.066 357 K CA -0.316 55.684 56.287 -0.478 0.000 0.901 357 K CB 0.352 32.591 32.500 -0.434 0.000 1.089 357 K HN 0.542 nan 8.250 nan 0.000 0.476 358 I N 3.977 124.179 120.570 -0.613 0.000 2.337 358 I HA 0.108 4.288 4.170 0.017 0.000 0.285 358 I C -0.065 175.884 176.117 -0.280 0.000 1.041 358 I CA -0.416 60.592 61.300 -0.486 0.000 1.199 358 I CB 1.587 39.221 38.000 -0.609 0.000 1.370 358 I HN 0.588 nan 8.210 nan 0.000 0.470 359 S N 3.541 119.135 115.700 -0.177 0.000 2.686 359 S HA 0.169 4.649 4.470 0.017 0.000 0.270 359 S C 0.135 174.718 174.600 -0.029 0.000 1.194 359 S CA -0.432 57.711 58.200 -0.095 0.000 0.990 359 S CB 0.518 63.677 63.200 -0.067 0.000 1.029 359 S HN 0.714 nan 8.310 nan 0.000 0.560 360 D N -0.046 120.355 120.400 0.001 0.000 2.708 360 D HA -0.177 4.473 4.640 0.017 0.000 0.236 360 D C 0.149 176.457 176.300 0.014 0.000 1.146 360 D CA 0.371 54.375 54.000 0.007 0.000 0.662 360 D CB -1.333 39.459 40.800 -0.013 0.000 1.059 360 D HN 0.462 nan 8.370 nan 0.000 0.428 361 F N 0.038 119.937 119.950 -0.084 0.000 2.065 361 F HA -0.105 4.432 4.527 0.015 0.000 0.298 361 F C 0.200 175.969 175.800 -0.052 0.000 1.112 361 F CA 2.303 60.253 58.000 -0.084 0.000 1.212 361 F CB -1.435 37.517 39.000 -0.081 0.000 0.975 361 F HN 0.218 nan 8.300 nan 0.000 0.476 362 P HA -0.277 nan 4.420 nan 0.000 0.214 362 P C 1.915 179.075 177.300 -0.232 0.000 1.163 362 P CA 2.921 65.902 63.100 -0.198 0.000 0.889 362 P CB -0.540 31.152 31.700 -0.015 0.000 0.790 363 R N -0.400 120.013 120.500 -0.144 0.000 2.070 363 R HA -0.163 4.187 4.340 0.017 0.000 0.233 363 R C 2.537 178.745 176.300 -0.152 0.000 1.137 363 R CA 2.307 58.337 56.100 -0.116 0.000 0.945 363 R CB -0.621 29.639 30.300 -0.066 0.000 0.845 363 R HN 0.230 nan 8.270 nan 0.000 0.430 364 K N -0.134 120.160 120.400 -0.177 0.000 2.147 364 K HA -0.133 4.197 4.320 0.017 0.000 0.205 364 K C 2.320 178.774 176.600 -0.243 0.000 1.049 364 K CA 0.913 57.096 56.287 -0.173 0.000 0.936 364 K CB -0.152 32.258 32.500 -0.149 0.000 0.722 364 K HN 0.079 nan 8.250 nan 0.000 0.446 365 R N 1.161 121.404 120.500 -0.428 0.000 2.081 365 R HA -0.105 4.245 4.340 0.017 0.000 0.235 365 R C 2.142 178.298 176.300 -0.240 0.000 1.131 365 R CA 1.454 57.273 56.100 -0.469 0.000 0.960 365 R CB -0.151 29.629 30.300 -0.868 0.000 0.856 365 R HN 0.228 nan 8.270 nan 0.000 0.436 366 Q N 0.845 120.526 119.800 -0.197 0.000 2.079 366 Q HA -0.127 4.223 4.340 0.017 0.000 0.200 366 Q C 1.853 177.805 176.000 -0.080 0.000 0.974 366 Q CA 1.472 57.208 55.803 -0.112 0.000 0.840 366 Q CB -0.066 28.619 28.738 -0.090 0.000 0.898 366 Q HN 0.483 nan 8.270 nan 0.000 0.430 367 E N -0.011 120.138 120.200 -0.084 0.000 2.160 367 E HA -0.175 4.185 4.350 0.017 0.000 0.195 367 E C 1.803 178.376 176.600 -0.044 0.000 0.991 367 E CA 1.002 57.369 56.400 -0.056 0.000 0.810 367 E CB -0.061 29.606 29.700 -0.056 0.000 0.742 367 E HN 0.317 nan 8.360 nan 0.000 0.466 368 A N 1.027 123.814 122.820 -0.056 0.000 1.854 368 A HA -0.094 4.236 4.320 0.017 0.000 0.214 368 A C 2.532 180.114 177.584 -0.003 0.000 1.192 368 A CA 0.899 52.922 52.037 -0.023 0.000 0.611 368 A CB -0.652 18.334 19.000 -0.024 0.000 0.832 368 A HN 0.107 nan 8.150 nan 0.000 0.442 369 V N 0.146 120.048 119.914 -0.021 0.000 2.392 369 V HA -0.271 3.859 4.120 0.017 0.000 0.249 369 V C 2.921 179.013 176.094 -0.003 0.000 1.059 369 V CA 1.950 64.246 62.300 -0.008 0.000 1.051 369 V CB -1.135 30.674 31.823 -0.022 0.000 0.658 369 V HN 0.601 nan 8.190 nan 0.000 0.455 370 A N -0.799 122.013 122.820 -0.012 0.000 2.119 370 A HA 0.290 4.620 4.320 0.017 0.000 0.217 370 A C 2.116 179.701 177.584 0.001 0.000 1.153 370 A CA 1.323 53.356 52.037 -0.007 0.000 0.692 370 A CB -0.513 18.478 19.000 -0.014 0.000 0.799 370 A HN 1.259 nan 8.150 nan 0.000 0.458 371 G N -1.109 107.695 108.800 0.007 0.000 2.157 371 G HA2 -0.293 3.677 3.960 0.017 0.000 0.248 371 G HA3 -0.293 3.677 3.960 0.017 0.000 0.248 371 G C 1.075 175.981 174.900 0.011 0.000 0.979 371 G CA 0.611 45.722 45.100 0.017 0.000 0.650 371 G HN 0.544 nan 8.290 nan 0.000 0.529 372 R N -0.246 120.255 120.500 0.001 0.000 2.055 372 R HA 0.227 4.577 4.340 0.017 0.000 0.226 372 R C 1.117 177.415 176.300 -0.003 0.000 1.135 372 R CA 1.283 57.382 56.100 -0.002 0.000 0.959 372 R CB 0.092 30.387 30.300 -0.008 0.000 0.854 372 R HN 0.485 nan 8.270 nan 0.000 0.431 373 I N 2.683 123.246 120.570 -0.012 0.000 2.668 373 I HA 0.155 4.335 4.170 0.017 0.000 0.276 373 I C -1.720 174.374 176.117 -0.038 0.000 1.139 373 I CA -1.659 59.627 61.300 -0.023 0.000 1.133 373 I CB 1.915 39.899 38.000 -0.027 0.000 1.327 373 I HN -0.065 nan 8.210 nan 0.000 0.520 374 P HA -0.107 nan 4.420 nan 0.000 0.216 374 P C 0.576 177.763 177.300 -0.189 0.000 1.150 374 P CA 1.130 64.235 63.100 0.009 0.000 0.837 374 P CB 0.678 32.448 31.700 0.118 0.000 0.786 375 A N -0.730 121.861 122.820 -0.380 0.000 2.435 375 A HA 0.766 5.096 4.320 0.017 0.000 0.296 375 A C -0.756 176.623 177.584 -0.342 0.000 1.147 375 A CA -0.791 50.826 52.037 -0.701 0.000 0.775 375 A CB 1.282 19.506 19.000 -1.294 0.000 1.340 375 A HN -0.019 nan 8.150 nan 0.000 0.427 376 I N 0.063 120.453 120.570 -0.301 0.000 2.607 376 I HA 0.382 4.562 4.170 0.017 0.000 0.290 376 I C -1.495 174.630 176.117 0.013 0.000 1.129 376 I CA -0.102 61.191 61.300 -0.011 0.000 1.042 376 I CB 2.028 40.112 38.000 0.140 0.000 1.242 376 I HN 0.551 nan 8.210 nan 0.000 0.421 377 F N 3.052 123.056 119.950 0.091 0.000 2.399 377 F HA 0.495 5.032 4.527 0.017 0.000 0.328 377 F C 0.942 176.639 175.800 -0.171 0.000 1.084 377 F CA -0.246 57.723 58.000 -0.051 0.000 1.053 377 F CB 1.920 40.852 39.000 -0.114 0.000 1.209 377 F HN 0.471 nan 8.300 nan 0.000 0.502 378 S N 1.753 117.171 115.700 -0.469 0.000 2.722 378 S HA 0.705 5.185 4.470 0.017 0.000 0.292 378 S C -2.792 171.560 174.600 -0.414 0.000 1.135 378 S CA -1.528 56.097 58.200 -0.957 0.000 1.003 378 S CB 1.474 63.520 63.200 -1.924 0.000 1.067 378 S HN 0.245 nan 8.310 nan 0.000 0.546 379 P HA 0.366 nan 4.420 nan 0.000 0.271 379 P C -0.872 176.233 177.300 -0.325 0.000 1.233 379 P CA -0.309 62.708 63.100 -0.139 0.000 0.789 379 P CB 0.209 31.947 31.700 0.064 0.000 0.951 380 A N 1.310 123.956 122.820 -0.290 0.000 2.302 380 A HA 0.690 5.020 4.320 0.017 0.000 0.285 380 A C -0.420 176.880 177.584 -0.473 0.000 1.105 380 A CA -0.141 51.617 52.037 -0.465 0.000 0.816 380 A CB -0.369 18.356 19.000 -0.459 0.000 1.067 380 A HN 0.565 nan 8.150 nan 0.000 0.489 381 F N -1.137 118.283 119.950 -0.885 0.000 2.692 381 F HA 0.865 5.401 4.527 0.014 0.000 0.320 381 F C -1.575 173.731 175.800 -0.822 0.000 1.123 381 F CA -1.370 56.209 58.000 -0.702 0.000 0.961 381 F CB 1.166 39.818 39.000 -0.579 0.000 1.383 381 F HN 0.466 nan 8.300 nan 0.000 0.483 382 Y N -0.865 119.301 120.300 -0.224 0.000 2.581 382 Y HA 0.420 4.979 4.550 0.015 0.000 0.345 382 Y C 1.197 177.154 175.900 0.094 0.000 1.036 382 Y CA -0.635 57.375 58.100 -0.150 0.000 1.042 382 Y CB 1.968 40.341 38.460 -0.144 0.000 1.289 382 Y HN 0.773 nan 8.280 nan 0.000 0.471 383 T N -2.880 111.869 114.554 0.325 0.000 2.951 383 T HA 0.153 4.513 4.350 0.017 0.000 0.268 383 T C 0.457 175.331 174.700 0.289 0.000 1.073 383 T CA 1.030 63.328 62.100 0.330 0.000 1.134 383 T CB -0.239 68.871 68.868 0.403 0.000 0.884 383 T HN 0.629 nan 8.240 nan 0.000 0.479 384 S N -0.933 114.948 115.700 0.302 0.000 2.636 384 S HA 0.596 5.075 4.470 0.017 0.000 0.268 384 S C 0.325 175.075 174.600 0.249 0.000 1.159 384 S CA -0.938 57.408 58.200 0.243 0.000 0.815 384 S CB 1.938 65.241 63.200 0.172 0.000 1.130 384 S HN 0.018 nan 8.310 nan 0.000 0.471 385 R N 0.082 120.614 120.500 0.054 0.000 2.117 385 R HA -0.013 4.337 4.340 0.017 0.000 0.243 385 R C 0.175 176.160 176.300 -0.524 0.000 1.143 385 R CA 2.030 57.918 56.100 -0.353 0.000 0.968 385 R CB -0.742 29.207 30.300 -0.585 0.000 0.863 385 R HN 0.769 nan 8.270 nan 0.000 0.444 386 Y N -1.358 118.958 120.300 0.028 0.000 2.672 386 Y HA 0.448 5.008 4.550 0.017 0.000 0.272 386 Y C 0.805 176.725 175.900 0.034 0.000 1.055 386 Y CA -0.330 57.775 58.100 0.009 0.000 1.151 386 Y CB 0.760 39.207 38.460 -0.023 0.000 1.190 386 Y HN 0.105 nan 8.280 nan 0.000 0.574 387 G N -0.836 108.082 108.800 0.195 0.000 2.641 387 G HA2 0.239 4.209 3.960 0.017 0.000 0.239 387 G HA3 0.239 4.209 3.960 0.017 0.000 0.239 387 G C -1.007 173.983 174.900 0.150 0.000 1.402 387 G CA -0.548 44.628 45.100 0.127 0.000 1.046 387 G HN 0.137 nan 8.290 nan 0.000 0.565 388 Y N -0.042 120.385 120.300 0.212 0.000 2.480 388 Y HA 0.299 4.859 4.550 0.016 0.000 0.338 388 Y C 0.957 176.879 175.900 0.037 0.000 1.220 388 Y CA 0.328 58.531 58.100 0.172 0.000 1.430 388 Y CB 0.793 39.375 38.460 0.203 0.000 1.311 388 Y HN 0.228 nan 8.280 nan 0.000 0.575 389 K N 3.712 124.148 120.400 0.060 0.000 2.185 389 K HA 0.647 4.977 4.320 0.017 0.000 0.269 389 K C -1.247 175.022 176.600 -0.552 0.000 0.987 389 K CA -0.357 55.663 56.287 -0.444 0.000 0.865 389 K CB 0.592 32.934 32.500 -0.263 0.000 1.090 389 K HN 0.764 nan 8.250 nan 0.000 0.450 390 M N 2.596 121.635 119.600 -0.934 0.000 2.664 390 M HA 0.480 4.970 4.480 0.017 0.000 0.279 390 M C -1.107 174.591 176.300 -1.005 0.000 1.275 390 M CA -0.901 53.782 55.300 -1.029 0.000 0.829 390 M CB 2.107 33.968 32.600 -1.232 0.000 1.727 390 M HN 0.907 nan 8.290 nan 0.000 0.459 391 C N -0.633 118.228 119.300 -0.732 0.000 3.320 391 C HA 0.832 5.302 4.460 0.017 0.000 0.335 391 C C -1.739 173.120 174.990 -0.219 0.000 1.430 391 C CA -1.126 57.647 59.018 -0.409 0.000 1.271 391 C CB 0.708 28.241 27.740 -0.346 0.000 1.609 391 C HN 0.941 nan 8.230 nan 0.000 0.457 392 L N 1.259 122.389 121.223 -0.156 0.000 2.322 392 L HA 0.765 5.115 4.340 0.017 0.000 0.269 392 L C -0.024 176.806 176.870 -0.067 0.000 1.012 392 L CA -0.605 54.228 54.840 -0.012 0.000 0.815 392 L CB 1.547 43.679 42.059 0.122 0.000 1.295 392 L HN 0.879 nan 8.230 nan 0.000 0.438 393 R N 2.006 122.553 120.500 0.077 0.000 2.514 393 R HA 0.638 4.988 4.340 0.017 0.000 0.296 393 R C -1.763 174.672 176.300 0.225 0.000 1.012 393 R CA -0.423 55.627 56.100 -0.083 0.000 0.897 393 R CB 1.995 32.079 30.300 -0.359 0.000 1.184 393 R HN 0.685 nan 8.270 nan 0.000 0.440 394 I N 3.393 124.074 120.570 0.185 0.000 2.740 394 I HA 0.457 4.637 4.170 0.017 0.000 0.303 394 I C -1.595 174.554 176.117 0.054 0.000 1.044 394 I CA -1.080 60.371 61.300 0.252 0.000 1.064 394 I CB 1.795 39.923 38.000 0.213 0.000 1.249 394 I HN 0.687 nan 8.210 nan 0.000 0.433 395 Y N 6.687 127.071 120.300 0.140 0.000 2.376 395 Y HA 0.349 4.909 4.550 0.018 0.000 0.326 395 Y C 0.656 176.610 175.900 0.090 0.000 0.970 395 Y CA -0.696 57.466 58.100 0.103 0.000 1.248 395 Y CB 1.442 39.988 38.460 0.144 0.000 1.117 395 Y HN 0.444 nan 8.280 nan 0.000 0.476 396 L N 1.555 122.861 121.223 0.139 0.000 2.353 396 L HA -0.152 4.198 4.340 0.017 0.000 0.220 396 L C 1.120 178.058 176.870 0.114 0.000 1.133 396 L CA 1.307 56.212 54.840 0.108 0.000 0.798 396 L CB -0.018 42.034 42.059 -0.011 0.000 0.922 396 L HN 0.578 nan 8.230 nan 0.000 0.445 397 N N -0.045 118.736 118.700 0.136 0.000 2.365 397 N HA 0.245 4.995 4.740 0.017 0.000 0.257 397 N C 0.110 175.711 175.510 0.152 0.000 1.287 397 N CA 0.565 53.684 53.050 0.115 0.000 0.882 397 N CB 0.712 39.240 38.487 0.069 0.000 1.250 397 N HN 0.214 nan 8.380 nan 0.000 0.507 398 G N 0.771 109.699 108.800 0.213 0.000 2.787 398 G HA2 -0.146 3.824 3.960 0.017 0.000 0.685 398 G HA3 -0.146 3.824 3.960 0.017 0.000 0.685 398 G C -1.175 173.765 174.900 0.067 0.000 1.437 398 G CA -0.245 44.958 45.100 0.172 0.000 0.872 398 G HN 0.493 nan 8.290 nan 0.000 0.566 399 D N -0.507 119.834 120.400 -0.098 0.000 2.732 399 D HA 0.725 5.375 4.640 0.017 0.000 0.229 399 D C 1.109 177.336 176.300 -0.121 0.000 1.152 399 D CA 1.541 55.355 54.000 -0.309 0.000 0.854 399 D CB 1.305 41.511 40.800 -0.989 0.000 1.590 399 D HN 1.972 nan 8.370 nan 0.000 0.468 400 G N 1.750 110.487 108.800 -0.105 0.000 2.660 400 G HA2 -0.414 3.556 3.960 0.017 0.000 0.321 400 G HA3 -0.414 3.556 3.960 0.017 0.000 0.321 400 G C 1.301 176.188 174.900 -0.021 0.000 1.246 400 G CA 1.666 46.736 45.100 -0.049 0.000 1.000 400 G HN 1.122 nan 8.290 nan 0.000 0.550 401 T N -1.188 113.356 114.554 -0.018 0.000 2.929 401 T HA 0.233 4.593 4.350 0.017 0.000 0.271 401 T C 2.137 176.823 174.700 -0.023 0.000 1.085 401 T CA 1.832 63.918 62.100 -0.023 0.000 1.125 401 T CB -0.265 68.579 68.868 -0.040 0.000 0.874 401 T HN 1.746 nan 8.240 nan 0.000 0.494 402 G N 0.466 109.255 108.800 -0.019 0.000 3.233 402 G HA2 0.420 4.390 3.960 0.017 0.000 0.234 402 G HA3 0.420 4.390 3.960 0.017 0.000 0.234 402 G C 0.691 175.656 174.900 0.109 0.000 1.137 402 G CA -0.298 44.824 45.100 0.037 0.000 0.763 402 G HN 0.869 nan 8.290 nan 0.000 0.549 403 R N 0.541 121.076 120.500 0.058 0.000 2.480 403 R HA 0.459 4.809 4.340 0.017 0.000 0.303 403 R C 1.586 177.931 176.300 0.075 0.000 0.985 403 R CA 0.658 56.794 56.100 0.060 0.000 1.051 403 R CB -1.031 29.287 30.300 0.030 0.000 0.935 403 R HN 1.476 nan 8.270 nan 0.000 0.410 404 G N 0.896 109.744 108.800 0.080 0.000 2.234 404 G HA2 -0.334 3.636 3.960 0.017 0.000 0.260 404 G HA3 -0.334 3.636 3.960 0.017 0.000 0.260 404 G C 1.119 176.053 174.900 0.057 0.000 0.987 404 G CA 1.596 46.733 45.100 0.061 0.000 0.625 404 G HN 1.918 nan 8.290 nan 0.000 0.532 405 T N -4.372 110.236 114.554 0.091 0.000 2.954 405 T HA 0.399 4.759 4.350 0.017 0.000 0.252 405 T C 0.600 175.243 174.700 -0.095 0.000 0.983 405 T CA 0.725 62.846 62.100 0.034 0.000 0.941 405 T CB 0.540 69.481 68.868 0.122 0.000 1.141 405 T HN 0.584 nan 8.240 nan 0.000 0.500 406 H N -0.045 119.049 119.070 0.041 0.000 2.894 406 H HA 0.572 5.137 4.556 0.016 0.000 0.368 406 H C -1.453 173.927 175.328 0.086 0.000 1.181 406 H CA -1.061 55.016 56.048 0.049 0.000 1.146 406 H CB 2.545 32.330 29.762 0.038 0.000 1.839 406 H HN 0.086 nan 8.280 nan 0.000 0.557 407 L N 1.581 122.946 121.223 0.237 0.000 2.281 407 L HA 0.269 4.619 4.340 0.017 0.000 0.285 407 L C -0.441 176.585 176.870 0.260 0.000 1.074 407 L CA 0.091 55.070 54.840 0.232 0.000 0.817 407 L CB 0.792 42.984 42.059 0.221 0.000 1.168 407 L HN 0.377 nan 8.230 nan 0.000 0.434 408 S N 6.336 122.178 115.700 0.236 0.000 2.451 408 S HA 0.637 5.117 4.470 0.017 0.000 0.301 408 S C -0.660 173.992 174.600 0.086 0.000 1.116 408 S CA -0.558 57.712 58.200 0.116 0.000 1.093 408 S CB 1.205 64.493 63.200 0.148 0.000 1.017 408 S HN 0.665 nan 8.310 nan 0.000 0.482 409 L N 3.909 124.972 121.223 -0.267 0.000 2.381 409 L HA 0.664 5.014 4.340 0.017 0.000 0.274 409 L C -1.836 174.774 176.870 -0.434 0.000 0.988 409 L CA -0.619 54.077 54.840 -0.240 0.000 0.824 409 L CB 1.016 42.743 42.059 -0.553 0.000 1.263 409 L HN 0.596 nan 8.230 nan 0.000 0.410 410 F N 3.047 123.077 119.950 0.134 0.000 2.593 410 F HA 0.465 5.001 4.527 0.016 0.000 0.320 410 F C -0.393 175.556 175.800 0.247 0.000 1.060 410 F CA -0.658 57.447 58.000 0.175 0.000 0.940 410 F CB 1.761 40.834 39.000 0.122 0.000 1.268 410 F HN 0.203 nan 8.300 nan 0.000 0.475 411 F N 1.587 121.744 119.950 0.345 0.000 2.425 411 F HA 0.798 5.335 4.527 0.017 0.000 0.331 411 F C -1.104 174.759 175.800 0.105 0.000 1.085 411 F CA -1.085 57.067 58.000 0.253 0.000 1.028 411 F CB 1.236 40.502 39.000 0.443 0.000 1.177 411 F HN 0.128 nan 8.300 nan 0.000 0.487 412 V N 5.887 125.340 119.914 -0.767 0.000 2.577 412 V HA 0.366 4.496 4.120 0.017 0.000 0.303 412 V C -0.898 174.633 176.094 -0.938 0.000 1.042 412 V CA -0.971 60.949 62.300 -0.633 0.000 0.872 412 V CB 1.572 33.237 31.823 -0.263 0.000 0.998 412 V HN 0.611 nan 8.190 nan 0.000 0.423 413 V N 6.174 125.669 119.914 -0.699 0.000 2.432 413 V HA 0.466 4.596 4.120 0.017 0.000 0.275 413 V C 0.204 176.096 176.094 -0.337 0.000 1.043 413 V CA -0.079 61.897 62.300 -0.539 0.000 0.925 413 V CB 1.230 32.869 31.823 -0.307 0.000 0.985 413 V HN 0.816 nan 8.190 nan 0.000 0.466 414 M N 3.618 123.038 119.600 -0.301 0.000 2.654 414 M HA 0.477 4.967 4.480 0.017 0.000 0.310 414 M C 0.009 176.240 176.300 -0.114 0.000 1.211 414 M CA -0.749 54.413 55.300 -0.230 0.000 0.947 414 M CB 1.648 34.075 32.600 -0.288 0.000 1.647 414 M HN 0.444 nan 8.290 nan 0.000 0.481 415 K N 1.167 121.499 120.400 -0.112 0.000 2.402 415 K HA 0.280 4.610 4.320 0.017 0.000 0.285 415 K C -0.249 176.351 176.600 0.000 0.000 1.054 415 K CA -0.082 56.167 56.287 -0.063 0.000 1.001 415 K CB 0.217 32.666 32.500 -0.086 0.000 0.946 415 K HN 0.822 nan 8.250 nan 0.000 0.473 416 G N 4.215 113.069 108.800 0.089 0.000 2.462 416 G HA2 0.296 4.266 3.960 0.017 0.000 0.319 416 G HA3 0.296 4.266 3.960 0.017 0.000 0.319 416 G C -1.998 172.986 174.900 0.140 0.000 1.171 416 G CA -1.582 43.610 45.100 0.153 0.000 0.920 416 G HN 0.486 nan 8.290 nan 0.000 0.499 417 P HA -0.036 nan 4.420 nan 0.000 0.220 417 P C 0.872 178.240 177.300 0.114 0.000 1.148 417 P CA 0.861 64.032 63.100 0.117 0.000 0.803 417 P CB 0.355 32.130 31.700 0.125 0.000 0.782 418 N N -1.097 117.689 118.700 0.144 0.000 2.282 418 N HA 0.031 4.781 4.740 0.017 0.000 0.240 418 N C 0.269 175.862 175.510 0.138 0.000 1.182 418 N CA -0.004 53.118 53.050 0.119 0.000 0.874 418 N CB 0.132 38.696 38.487 0.129 0.000 1.126 418 N HN 0.028 nan 8.380 nan 0.000 0.516 419 D N 1.755 122.276 120.400 0.202 0.000 2.190 419 D HA -0.129 4.521 4.640 0.017 0.000 0.200 419 D C 1.824 178.354 176.300 0.382 0.000 0.992 419 D CA 0.758 54.987 54.000 0.381 0.000 0.854 419 D CB 0.075 41.056 40.800 0.302 0.000 0.936 419 D HN 0.303 nan 8.370 nan 0.000 0.462 420 A N 0.084 123.019 122.820 0.192 0.000 2.070 420 A HA -0.073 4.257 4.320 0.017 0.000 0.220 420 A C 2.133 179.798 177.584 0.135 0.000 1.159 420 A CA 0.736 52.862 52.037 0.150 0.000 0.656 420 A CB -0.423 18.621 19.000 0.074 0.000 0.800 420 A HN 0.271 nan 8.150 nan 0.000 0.453 421 L N -0.906 120.374 121.223 0.095 0.000 2.567 421 L HA 0.173 4.522 4.340 0.017 0.000 0.225 421 L C -0.305 176.562 176.870 -0.006 0.000 1.119 421 L CA -0.408 54.452 54.840 0.034 0.000 0.871 421 L CB -0.204 41.850 42.059 -0.007 0.000 1.036 421 L HN 0.178 nan 8.230 nan 0.000 0.459 422 L N 0.258 121.478 121.223 -0.004 0.000 2.375 422 L HA 0.491 4.841 4.340 0.017 0.000 0.268 422 L C 0.832 177.542 176.870 -0.267 0.000 1.058 422 L CA 0.040 54.728 54.840 -0.253 0.000 0.803 422 L CB 0.523 42.208 42.059 -0.624 0.000 1.212 422 L HN 0.005 nan 8.230 nan 0.000 0.451 423 R N 0.647 120.946 120.500 -0.334 0.000 2.390 423 R HA 0.541 4.891 4.340 0.017 0.000 0.291 423 R C -1.396 174.643 176.300 -0.436 0.000 1.070 423 R CA -0.332 55.647 56.100 -0.201 0.000 1.014 423 R CB -0.085 30.168 30.300 -0.078 0.000 1.007 423 R HN 0.635 nan 8.270 nan 0.000 0.466 424 W N 1.941 123.352 121.300 0.185 0.000 2.950 424 W HA 0.582 5.251 4.660 0.015 0.000 0.340 424 W C -1.592 175.013 176.519 0.144 0.000 1.139 424 W CA -1.728 55.742 57.345 0.208 0.000 1.188 424 W CB 1.596 31.169 29.460 0.188 0.000 1.426 424 W HN 0.675 nan 8.180 nan 0.000 0.531 425 P HA 0.184 nan 4.420 nan 0.000 0.274 425 P C -0.929 176.576 177.300 0.342 0.000 1.256 425 P CA -0.364 63.047 63.100 0.518 0.000 0.795 425 P CB 0.834 32.772 31.700 0.397 0.000 1.038 426 F N 1.800 121.931 119.950 0.302 0.000 2.578 426 F HA 0.087 4.624 4.527 0.017 0.000 0.381 426 F C 0.779 176.548 175.800 -0.051 0.000 1.069 426 F CA 0.353 58.327 58.000 -0.043 0.000 1.231 426 F CB 0.061 39.156 39.000 0.158 0.000 1.086 426 F HN 0.305 nan 8.300 nan 0.000 0.564 427 N N 3.848 122.112 118.700 -0.727 0.000 2.598 427 N HA 0.106 4.856 4.740 0.017 0.000 0.295 427 N C -1.595 173.546 175.510 -0.616 0.000 1.729 427 N CA -0.325 52.424 53.050 -0.502 0.000 0.877 427 N CB 0.117 38.448 38.487 -0.260 0.000 1.405 427 N HN 0.478 nan 8.380 nan 0.000 0.491 428 Q N 0.383 119.585 119.800 -0.996 0.000 2.274 428 Q HA 0.244 4.594 4.340 0.017 0.000 0.260 428 Q C -0.404 175.385 176.000 -0.352 0.000 0.974 428 Q CA -0.487 54.939 55.803 -0.628 0.000 0.876 428 Q CB 2.084 30.407 28.738 -0.692 0.000 1.297 428 Q HN 0.255 nan 8.270 nan 0.000 0.446 429 K N 1.015 121.261 120.400 -0.256 0.000 2.382 429 K HA 0.281 4.611 4.320 0.017 0.000 0.275 429 K C -0.895 175.505 176.600 -0.333 0.000 1.009 429 K CA -0.148 55.987 56.287 -0.253 0.000 0.970 429 K CB 0.574 32.966 32.500 -0.180 0.000 0.934 429 K HN 0.320 nan 8.250 nan 0.000 0.479 430 V N 3.406 122.962 119.914 -0.598 0.000 2.487 430 V HA 0.261 4.391 4.120 0.017 0.000 0.298 430 V C -0.606 175.122 176.094 -0.609 0.000 1.028 430 V CA -0.790 61.075 62.300 -0.726 0.000 0.860 430 V CB 1.993 33.037 31.823 -1.297 0.000 0.991 430 V HN 0.873 nan 8.190 nan 0.000 0.427 431 T N 6.470 120.845 114.554 -0.299 0.000 2.797 431 T HA 0.706 5.066 4.350 0.017 0.000 0.279 431 T C -0.518 174.149 174.700 -0.054 0.000 0.991 431 T CA -0.317 61.697 62.100 -0.144 0.000 0.979 431 T CB 0.986 69.814 68.868 -0.066 0.000 0.943 431 T HN 0.352 nan 8.240 nan 0.000 0.444 432 L N 3.907 125.147 121.223 0.029 0.000 2.346 432 L HA 0.724 5.074 4.340 0.017 0.000 0.274 432 L C -0.430 176.580 176.870 0.233 0.000 1.007 432 L CA -0.836 54.038 54.840 0.056 0.000 0.818 432 L CB 1.737 43.744 42.059 -0.086 0.000 1.284 432 L HN 0.461 nan 8.230 nan 0.000 0.424 433 M N 3.930 123.655 119.600 0.208 0.000 2.484 433 M HA 0.439 4.929 4.480 0.017 0.000 0.289 433 M C -1.513 174.984 176.300 0.328 0.000 1.206 433 M CA -0.645 54.860 55.300 0.342 0.000 0.892 433 M CB 3.086 35.768 32.600 0.136 0.000 1.712 433 M HN 0.284 nan 8.290 nan 0.000 0.462 434 L N 3.599 125.068 121.223 0.410 0.000 2.294 434 L HA 0.573 4.923 4.340 0.017 0.000 0.283 434 L C -1.399 175.667 176.870 0.327 0.000 1.015 434 L CA -0.268 54.757 54.840 0.309 0.000 0.831 434 L CB 0.882 43.071 42.059 0.217 0.000 1.217 434 L HN 0.652 nan 8.230 nan 0.000 0.420 435 L N 4.165 125.567 121.223 0.298 0.000 2.360 435 L HA 0.238 4.588 4.340 0.017 0.000 0.276 435 L C 0.069 177.224 176.870 0.476 0.000 1.121 435 L CA -0.320 54.727 54.840 0.344 0.000 0.845 435 L CB 0.562 42.681 42.059 0.100 0.000 1.143 435 L HN 0.606 nan 8.230 nan 0.000 0.452 436 D N 3.188 123.919 120.400 0.551 0.000 2.317 436 D HA 0.027 4.677 4.640 0.017 0.000 0.252 436 D C 0.523 176.819 176.300 -0.007 0.000 1.174 436 D CA 0.053 54.048 54.000 -0.008 0.000 0.866 436 D CB 1.105 41.736 40.800 -0.280 0.000 1.127 436 D HN 0.462 nan 8.370 nan 0.000 0.467 437 Q N 2.711 122.470 119.800 -0.068 0.000 2.431 437 Q HA 0.018 4.368 4.340 0.017 0.000 0.210 437 Q C 0.197 176.143 176.000 -0.091 0.000 0.958 437 Q CA 0.187 55.956 55.803 -0.056 0.000 0.957 437 Q CB 0.164 28.895 28.738 -0.012 0.000 1.007 437 Q HN 0.370 nan 8.270 nan 0.000 0.511 438 N N 0.259 118.879 118.700 -0.134 0.000 2.205 438 N HA -0.001 4.749 4.740 0.017 0.000 0.201 438 N C -0.182 175.251 175.510 -0.129 0.000 1.128 438 N CA -0.001 52.970 53.050 -0.131 0.000 0.867 438 N CB 0.458 38.848 38.487 -0.161 0.000 0.996 438 N HN 0.146 nan 8.380 nan 0.000 0.503 439 N N -1.391 117.233 118.700 -0.126 0.000 2.753 439 N HA -0.301 4.449 4.740 0.017 0.000 0.251 439 N C 0.832 176.170 175.510 -0.286 0.000 1.097 439 N CA 1.366 54.346 53.050 -0.117 0.000 0.786 439 N CB -0.948 37.520 38.487 -0.031 0.000 1.137 439 N HN 0.390 nan 8.380 nan 0.000 0.566 440 R N -0.393 119.907 120.500 -0.334 0.000 1.950 440 R HA 0.582 4.932 4.340 0.017 0.000 0.197 440 R C 1.426 177.505 176.300 -0.370 0.000 1.471 440 R CA 1.459 57.387 56.100 -0.287 0.000 1.156 440 R CB -1.394 28.788 30.300 -0.196 0.000 0.905 440 R HN 0.654 nan 8.270 nan 0.000 0.489 441 E N 3.194 123.225 120.200 -0.283 0.000 1.924 441 E HA 0.382 4.742 4.350 0.017 0.000 0.261 441 E C -0.785 175.793 176.600 -0.037 0.000 1.088 441 E CA -0.668 55.642 56.400 -0.150 0.000 0.909 441 E CB -0.739 28.935 29.700 -0.044 0.000 1.112 441 E HN 0.586 nan 8.360 nan 0.000 0.425 442 H N 0.263 119.400 119.070 0.111 0.000 2.652 442 H HA 0.262 4.829 4.556 0.017 0.000 0.349 442 H C 0.206 175.611 175.328 0.128 0.000 1.099 442 H CA -0.625 55.528 56.048 0.175 0.000 1.417 442 H CB 1.521 31.349 29.762 0.110 0.000 1.457 442 H HN 0.323 nan 8.280 nan 0.000 0.568 443 V N 5.353 125.401 119.914 0.222 0.000 2.461 443 V HA 0.193 4.323 4.120 0.017 0.000 0.275 443 V C 0.665 176.765 176.094 0.011 0.000 1.047 443 V CA -0.137 62.130 62.300 -0.055 0.000 0.955 443 V CB 0.694 32.307 31.823 -0.350 0.000 0.988 443 V HN 0.570 nan 8.190 nan 0.000 0.471 444 I N 3.775 124.330 120.570 -0.025 0.000 2.865 444 I HA 0.734 4.914 4.170 0.017 0.000 0.302 444 I C -1.624 174.541 176.117 0.079 0.000 1.140 444 I CA -0.297 61.065 61.300 0.103 0.000 1.021 444 I CB 2.501 40.567 38.000 0.109 0.000 1.233 444 I HN 0.674 nan 8.210 nan 0.000 0.427 445 D N 4.154 124.687 120.400 0.222 0.000 2.622 445 D HA 0.842 5.492 4.640 0.017 0.000 0.255 445 D C -1.801 174.594 176.300 0.158 0.000 1.246 445 D CA -0.104 54.014 54.000 0.197 0.000 0.795 445 D CB 2.541 43.526 40.800 0.308 0.000 1.369 445 D HN 0.865 nan 8.370 nan 0.000 0.425 446 A N 0.390 123.279 122.820 0.114 0.000 2.606 446 A HA 0.826 5.156 4.320 0.017 0.000 0.293 446 A C -1.779 175.860 177.584 0.091 0.000 1.082 446 A CA -0.689 51.346 52.037 -0.004 0.000 0.685 446 A CB 1.101 20.071 19.000 -0.050 0.000 1.284 446 A HN 0.736 nan 8.150 nan 0.000 0.408 447 F N -1.334 118.613 119.950 -0.006 0.000 2.693 447 F HA 0.823 5.359 4.527 0.016 0.000 0.309 447 F C -0.917 174.842 175.800 -0.067 0.000 1.129 447 F CA -1.012 56.976 58.000 -0.019 0.000 0.948 447 F CB 1.178 40.186 39.000 0.014 0.000 1.315 447 F HN 0.595 nan 8.300 nan 0.000 0.447 448 R N 1.677 122.320 120.500 0.239 0.000 2.514 448 R HA 0.583 4.933 4.340 0.017 0.000 0.301 448 R C -2.715 173.640 176.300 0.091 0.000 0.962 448 R CA -1.786 54.354 56.100 0.067 0.000 0.882 448 R CB 1.764 32.048 30.300 -0.027 0.000 1.143 448 R HN 0.407 nan 8.270 nan 0.000 0.452 449 P HA -0.099 nan 4.420 nan 0.000 0.266 449 P C -0.841 176.188 177.300 -0.452 0.000 1.193 449 P CA 0.073 62.738 63.100 -0.726 0.000 0.770 449 P CB 0.473 31.500 31.700 -1.121 0.000 0.836 450 D N 2.046 122.208 120.400 -0.397 0.000 2.441 450 D HA 0.034 4.684 4.640 0.017 0.000 0.221 450 D C 0.916 177.226 176.300 0.016 0.000 1.156 450 D CA -0.218 53.738 54.000 -0.073 0.000 0.896 450 D CB 0.090 40.924 40.800 0.057 0.000 1.028 450 D HN -0.072 nan 8.370 nan 0.000 0.509 451 V N 3.189 123.099 119.914 -0.005 0.000 2.764 451 V HA -0.260 3.870 4.120 0.017 0.000 0.261 451 V C 2.218 178.395 176.094 0.138 0.000 1.108 451 V CA 2.393 64.738 62.300 0.075 0.000 1.129 451 V CB -1.105 30.741 31.823 0.040 0.000 0.701 451 V HN 0.823 nan 8.190 nan 0.000 0.495 452 T N -4.338 110.288 114.554 0.121 0.000 3.086 452 T HA 0.131 4.491 4.350 0.017 0.000 0.250 452 T C 0.873 175.657 174.700 0.141 0.000 1.074 452 T CA 0.548 62.718 62.100 0.116 0.000 0.988 452 T CB 0.250 69.164 68.868 0.077 0.000 0.988 452 T HN 0.315 nan 8.240 nan 0.000 0.530 453 S N 1.654 117.481 115.700 0.212 0.000 2.565 453 S HA 0.334 4.814 4.470 0.017 0.000 0.274 453 S C 1.636 176.351 174.600 0.191 0.000 1.309 453 S CA -0.093 58.236 58.200 0.215 0.000 1.043 453 S CB 0.985 64.375 63.200 0.317 0.000 0.939 453 S HN 0.518 nan 8.310 nan 0.000 0.504 454 S N 3.417 119.170 115.700 0.088 0.000 2.469 454 S HA -0.070 4.410 4.470 0.017 0.000 0.238 454 S C 1.720 176.304 174.600 -0.026 0.000 0.998 454 S CA 1.176 59.397 58.200 0.034 0.000 0.957 454 S CB -0.476 62.721 63.200 -0.005 0.000 0.764 454 S HN 0.604 nan 8.310 nan 0.000 0.514 455 S N 0.910 116.554 115.700 -0.092 0.000 2.447 455 S HA 0.147 4.627 4.470 0.017 0.000 0.233 455 S C 0.567 174.809 174.600 -0.596 0.000 1.006 455 S CA 0.903 58.861 58.200 -0.402 0.000 0.957 455 S CB -0.373 62.450 63.200 -0.628 0.000 0.773 455 S HN 0.721 nan 8.310 nan 0.000 0.507 456 F N 0.750 120.803 119.950 0.172 0.000 2.683 456 F HA 0.351 4.888 4.527 0.017 0.000 0.306 456 F C 0.815 176.839 175.800 0.374 0.000 1.102 456 F CA -0.560 57.618 58.000 0.298 0.000 1.244 456 F CB 0.204 39.415 39.000 0.352 0.000 1.029 456 F HN -0.057 nan 8.300 nan 0.000 0.545 457 Q N 0.986 120.968 119.800 0.303 0.000 2.317 457 Q HA 0.203 4.553 4.340 0.017 0.000 0.229 457 Q C 0.388 176.362 176.000 -0.043 0.000 0.984 457 Q CA -0.611 55.323 55.803 0.218 0.000 0.911 457 Q CB 0.772 29.559 28.738 0.082 0.000 1.217 457 Q HN 0.257 nan 8.270 nan 0.000 0.501 458 R N 1.641 121.892 120.500 -0.415 0.000 2.502 458 R HA 0.077 4.427 4.340 0.017 0.000 0.292 458 R C -2.104 173.805 176.300 -0.652 0.000 0.998 458 R CA -0.998 54.322 56.100 -1.300 0.000 1.056 458 R CB -0.130 29.335 30.300 -1.391 0.000 0.939 458 R HN 0.244 nan 8.270 nan 0.000 0.411 459 P HA -0.063 nan 4.420 nan 0.000 0.265 459 P C -0.235 176.916 177.300 -0.248 0.000 1.193 459 P CA -0.102 62.813 63.100 -0.308 0.000 0.765 459 P CB 1.023 32.581 31.700 -0.237 0.000 0.823 460 V N 2.380 122.186 119.914 -0.180 0.000 3.379 460 V HA 0.080 4.210 4.120 0.017 0.000 0.249 460 V C 0.747 176.771 176.094 -0.117 0.000 1.184 460 V CA 1.028 63.245 62.300 -0.138 0.000 1.106 460 V CB -0.490 31.265 31.823 -0.113 0.000 0.826 460 V HN 0.518 nan 8.190 nan 0.000 0.465 461 N N 0.080 118.706 118.700 -0.124 0.000 2.525 461 N HA 0.204 4.954 4.740 0.017 0.000 0.288 461 N C 0.449 175.878 175.510 -0.134 0.000 1.242 461 N CA -0.400 52.580 53.050 -0.117 0.000 0.905 461 N CB 1.177 39.596 38.487 -0.113 0.000 1.258 461 N HN -0.062 nan 8.380 nan 0.000 0.551 462 D N 0.080 120.397 120.400 -0.138 0.000 2.149 462 D HA -0.063 4.587 4.640 0.017 0.000 0.198 462 D C -0.312 175.871 176.300 -0.194 0.000 0.990 462 D CA 1.708 55.613 54.000 -0.159 0.000 0.839 462 D CB 0.301 40.997 40.800 -0.173 0.000 0.948 462 D HN 0.350 nan 8.370 nan 0.000 0.460 463 M N -0.043 119.434 119.600 -0.204 0.000 2.393 463 M HA 0.292 4.782 4.480 0.017 0.000 0.299 463 M C -0.669 175.526 176.300 -0.174 0.000 1.103 463 M CA -0.947 54.224 55.300 -0.216 0.000 0.910 463 M CB 2.274 34.714 32.600 -0.266 0.000 1.659 463 M HN -0.284 nan 8.290 nan 0.000 0.445 464 N N 1.424 120.013 118.700 -0.186 0.000 2.379 464 N HA 0.417 5.167 4.740 0.017 0.000 0.260 464 N C -0.432 174.986 175.510 -0.153 0.000 1.254 464 N CA -0.341 52.605 53.050 -0.173 0.000 0.958 464 N CB 0.672 39.032 38.487 -0.211 0.000 1.208 464 N HN 0.501 nan 8.380 nan 0.000 0.532 465 I N 1.013 121.497 120.570 -0.143 0.000 2.710 465 I HA 0.011 4.191 4.170 0.017 0.000 0.286 465 I C 0.969 176.992 176.117 -0.156 0.000 1.181 465 I CA -0.464 60.762 61.300 -0.123 0.000 1.430 465 I CB -0.758 37.175 38.000 -0.112 0.000 1.367 465 I HN 0.417 nan 8.210 nan 0.000 0.577 466 A N 5.514 128.258 122.820 -0.128 0.000 2.407 466 A HA 0.434 4.764 4.320 0.017 0.000 0.248 466 A C 0.326 177.881 177.584 -0.049 0.000 1.082 466 A CA -0.112 51.867 52.037 -0.097 0.000 0.785 466 A CB 0.524 19.466 19.000 -0.097 0.000 1.020 466 A HN 0.721 nan 8.150 nan 0.000 0.489 467 S N 0.412 116.191 115.700 0.131 0.000 2.541 467 S HA 0.820 5.300 4.470 0.017 0.000 0.280 467 S C 0.118 174.914 174.600 0.327 0.000 1.112 467 S CA 0.387 58.718 58.200 0.219 0.000 0.925 467 S CB 1.399 64.628 63.200 0.047 0.000 1.067 467 S HN 2.152 nan 8.310 nan 0.000 0.479 468 G N 1.698 110.623 108.800 0.209 0.000 2.609 468 G HA2 0.195 4.165 3.960 0.017 0.000 0.082 468 G HA3 0.195 4.165 3.960 0.017 0.000 0.082 468 G C -1.372 173.387 174.900 -0.236 0.000 1.075 468 G CA 0.234 45.274 45.100 -0.099 0.000 1.172 468 G HN 0.983 nan 8.290 nan 0.000 0.532 469 C N 3.095 122.136 119.300 -0.432 0.000 2.317 469 C HA 0.504 4.974 4.460 0.017 0.000 0.306 469 C C -0.792 173.935 174.990 -0.438 0.000 1.087 469 C CA -0.784 58.076 59.018 -0.264 0.000 1.529 469 C CB 1.109 28.900 27.740 0.085 0.000 1.880 469 C HN 0.566 nan 8.230 nan 0.000 0.417 470 P HA -0.089 nan 4.420 nan 0.000 0.220 470 P C 0.424 177.644 177.300 -0.133 0.000 1.148 470 P CA 1.268 64.263 63.100 -0.174 0.000 0.803 470 P CB 0.396 32.095 31.700 -0.002 0.000 0.782 471 L N -1.482 119.640 121.223 -0.169 0.000 3.108 471 L HA 0.273 4.623 4.340 0.017 0.000 0.251 471 L C 1.563 178.400 176.870 -0.055 0.000 1.315 471 L CA -0.611 54.027 54.840 -0.337 0.000 1.048 471 L CB -0.506 41.259 42.059 -0.491 0.000 1.432 471 L HN -0.213 nan 8.230 nan 0.000 0.543 472 F N 0.888 120.792 119.950 -0.077 0.000 2.095 472 F HA -0.144 4.393 4.527 0.018 0.000 0.298 472 F C 0.931 176.757 175.800 0.043 0.000 1.104 472 F CA 0.687 58.674 58.000 -0.022 0.000 1.232 472 F CB 0.246 39.223 39.000 -0.038 0.000 0.987 472 F HN 0.311 nan 8.300 nan 0.000 0.475 473 C N 0.864 120.224 119.300 0.100 0.000 2.931 473 C HA 0.443 4.913 4.460 0.017 0.000 0.370 473 C C -2.749 172.261 174.990 0.033 0.000 1.071 473 C CA -1.711 57.279 59.018 -0.046 0.000 1.266 473 C CB 0.916 28.538 27.740 -0.196 0.000 1.691 473 C HN 0.053 nan 8.230 nan 0.000 0.511 474 P HA 0.073 nan 4.420 nan 0.000 0.265 474 P C 0.802 177.980 177.300 -0.203 0.000 1.193 474 P CA 0.238 63.083 63.100 -0.425 0.000 0.765 474 P CB 0.740 32.249 31.700 -0.319 0.000 0.823 475 V N 2.869 122.679 119.914 -0.174 0.000 2.380 475 V HA -0.292 3.838 4.120 0.017 0.000 0.251 475 V C 2.259 178.338 176.094 -0.025 0.000 1.063 475 V CA 2.772 65.047 62.300 -0.042 0.000 1.055 475 V CB -1.412 30.403 31.823 -0.013 0.000 0.657 475 V HN 0.705 nan 8.190 nan 0.000 0.455 476 S N -0.022 115.643 115.700 -0.058 0.000 2.400 476 S HA -0.304 4.176 4.470 0.017 0.000 0.232 476 S C 1.979 176.578 174.600 -0.003 0.000 1.025 476 S CA 1.868 60.054 58.200 -0.024 0.000 0.993 476 S CB -0.408 62.770 63.200 -0.038 0.000 0.808 476 S HN 0.670 nan 8.310 nan 0.000 0.478 477 K N 1.275 121.656 120.400 -0.032 0.000 2.062 477 K HA -0.033 4.297 4.320 0.017 0.000 0.205 477 K C 1.907 178.539 176.600 0.053 0.000 1.051 477 K CA 1.284 57.571 56.287 0.001 0.000 0.941 477 K CB -0.249 32.205 32.500 -0.076 0.000 0.719 477 K HN 0.757 nan 8.250 nan 0.000 0.440 478 M N -0.964 118.620 119.600 -0.027 0.000 2.295 478 M HA 0.302 4.792 4.480 0.017 0.000 0.210 478 M C 1.694 178.046 176.300 0.087 0.000 1.480 478 M CA 0.943 56.254 55.300 0.018 0.000 1.861 478 M CB -0.904 31.646 32.600 -0.083 0.000 1.099 478 M HN 0.041 nan 8.290 nan 0.000 0.897 479 E N 0.440 120.705 120.200 0.108 0.000 2.816 479 E HA -0.372 3.988 4.350 0.017 0.000 0.235 479 E C 1.988 178.684 176.600 0.159 0.000 0.972 479 E CA 4.285 60.832 56.400 0.244 0.000 1.534 479 E CB -2.353 27.540 29.700 0.321 0.000 1.465 479 E HN 0.920 nan 8.360 nan 0.000 0.464 480 A N -0.006 122.882 122.820 0.112 0.000 1.941 480 A HA 0.081 4.411 4.320 0.017 0.000 0.220 480 A C 2.294 179.919 177.584 0.068 0.000 1.407 480 A CA 4.693 56.777 52.037 0.078 0.000 0.766 480 A CB -1.128 17.904 19.000 0.054 0.000 0.838 480 A HN 1.946 nan 8.150 nan 0.000 0.482 481 K N -3.094 117.343 120.400 0.061 0.000 2.089 481 K HA 0.534 4.864 4.320 0.017 0.000 0.314 481 K C 0.413 177.032 176.600 0.032 0.000 0.972 481 K CA 0.704 57.013 56.287 0.036 0.000 0.664 481 K CB -0.721 31.791 32.500 0.019 0.000 3.511 481 K HN 1.057 nan 8.250 nan 0.000 1.238 482 N N -0.917 117.780 118.700 -0.006 0.000 5.925 482 N HA -0.164 4.586 4.740 0.017 0.000 0.361 482 N C 0.247 175.656 175.510 -0.169 0.000 0.922 482 N CA 1.351 54.350 53.050 -0.085 0.000 1.177 482 N CB -1.161 37.317 38.487 -0.015 0.000 0.806 482 N HN 0.564 nan 8.380 nan 0.000 0.456 483 S N -1.149 114.326 115.700 -0.375 0.000 2.583 483 S HA 0.248 4.728 4.470 0.017 0.000 0.239 483 S C 0.394 174.790 174.600 -0.340 0.000 0.966 483 S CA -0.350 57.660 58.200 -0.317 0.000 0.973 483 S CB -0.238 62.781 63.200 -0.301 0.000 0.794 483 S HN 0.434 nan 8.310 nan 0.000 0.463 484 Y N 0.737 121.011 120.300 -0.043 0.000 2.269 484 Y HA 0.141 4.701 4.550 0.016 0.000 0.294 484 Y C 0.995 176.824 175.900 -0.117 0.000 1.120 484 Y CA 0.185 58.255 58.100 -0.049 0.000 1.159 484 Y CB 0.136 38.560 38.460 -0.061 0.000 1.024 484 Y HN 0.046 nan 8.280 nan 0.000 0.532 485 V N 2.147 122.032 119.914 -0.048 0.000 2.370 485 V HA 0.391 4.521 4.120 0.017 0.000 0.279 485 V C -0.305 175.740 176.094 -0.081 0.000 1.029 485 V CA -0.708 61.476 62.300 -0.193 0.000 0.870 485 V CB 1.189 32.819 31.823 -0.323 0.000 0.984 485 V HN 0.144 nan 8.190 nan 0.000 0.451 486 R N 3.464 123.937 120.500 -0.046 0.000 2.564 486 R HA 0.326 4.676 4.340 0.017 0.000 0.284 486 R C -0.943 175.365 176.300 0.014 0.000 1.031 486 R CA -0.492 55.606 56.100 -0.003 0.000 0.904 486 R CB 1.327 31.639 30.300 0.020 0.000 1.199 486 R HN 0.782 nan 8.270 nan 0.000 0.443 487 D N 3.146 123.556 120.400 0.016 0.000 2.708 487 D HA -0.212 4.438 4.640 0.017 0.000 0.236 487 D C -0.537 175.775 176.300 0.020 0.000 1.146 487 D CA 1.926 55.940 54.000 0.022 0.000 0.662 487 D CB -0.683 40.135 40.800 0.031 0.000 1.059 487 D HN 0.924 nan 8.370 nan 0.000 0.428 488 D N -1.696 118.722 120.400 0.030 0.000 2.689 488 D HA -0.188 4.462 4.640 0.017 0.000 0.237 488 D C -0.577 175.749 176.300 0.043 0.000 1.148 488 D CA 1.481 55.523 54.000 0.071 0.000 0.656 488 D CB -0.804 40.041 40.800 0.075 0.000 1.050 488 D HN 0.704 nan 8.370 nan 0.000 0.426 489 A N -0.253 122.534 122.820 -0.055 0.000 2.604 489 A HA 0.760 5.090 4.320 0.017 0.000 0.295 489 A C -0.446 176.976 177.584 -0.270 0.000 1.067 489 A CA -0.464 51.474 52.037 -0.165 0.000 0.683 489 A CB 1.280 20.147 19.000 -0.222 0.000 1.281 489 A HN 0.678 nan 8.150 nan 0.000 0.407 490 I N -2.509 117.835 120.570 -0.376 0.000 3.042 490 I HA 0.921 5.101 4.170 0.017 0.000 0.310 490 I C -1.645 174.230 176.117 -0.402 0.000 1.117 490 I CA -1.077 60.055 61.300 -0.280 0.000 1.003 490 I CB 2.204 40.026 38.000 -0.297 0.000 1.228 490 I HN 0.417 nan 8.210 nan 0.000 0.443 491 F N 4.176 124.078 119.950 -0.081 0.000 2.493 491 F HA 0.614 5.151 4.527 0.015 0.000 0.329 491 F C -0.304 175.479 175.800 -0.027 0.000 1.126 491 F CA -0.713 57.246 58.000 -0.068 0.000 0.937 491 F CB 1.889 40.862 39.000 -0.046 0.000 1.146 491 F HN 0.169 nan 8.300 nan 0.000 0.442 492 I N 3.099 123.750 120.570 0.135 0.000 2.441 492 I HA 0.401 4.581 4.170 0.017 0.000 0.295 492 I C -0.463 175.744 176.117 0.149 0.000 0.994 492 I CA -0.865 60.526 61.300 0.151 0.000 1.144 492 I CB 1.915 40.033 38.000 0.197 0.000 1.314 492 I HN 0.572 nan 8.210 nan 0.000 0.445 493 K N 4.265 124.728 120.400 0.105 0.000 2.378 493 K HA 0.823 5.153 4.320 0.017 0.000 0.252 493 K C -1.395 175.243 176.600 0.062 0.000 0.931 493 K CA -0.494 55.820 56.287 0.045 0.000 0.794 493 K CB 2.393 34.885 32.500 -0.015 0.000 1.181 493 K HN 0.764 nan 8.250 nan 0.000 0.425 494 A N 4.835 127.685 122.820 0.050 0.000 2.371 494 A HA 0.694 5.024 4.320 0.017 0.000 0.311 494 A C -1.059 176.552 177.584 0.045 0.000 1.068 494 A CA -0.830 51.253 52.037 0.076 0.000 0.744 494 A CB 0.669 19.780 19.000 0.186 0.000 1.239 494 A HN 0.710 nan 8.150 nan 0.000 0.435 495 I N 2.646 123.243 120.570 0.045 0.000 2.439 495 I HA 0.309 4.489 4.170 0.017 0.000 0.285 495 I C -0.907 175.232 176.117 0.038 0.000 1.021 495 I CA -0.804 60.524 61.300 0.048 0.000 1.091 495 I CB 2.040 40.047 38.000 0.012 0.000 1.242 495 I HN 0.295 nan 8.210 nan 0.000 0.439 496 V N 5.138 125.126 119.914 0.123 0.000 2.350 496 V HA 0.141 4.271 4.120 0.017 0.000 0.276 496 V C 0.338 176.465 176.094 0.055 0.000 1.028 496 V CA -0.547 61.809 62.300 0.093 0.000 0.860 496 V CB 1.385 33.367 31.823 0.266 0.000 0.990 496 V HN 0.704 nan 8.190 nan 0.000 0.453 497 D N 4.303 124.687 120.400 -0.027 0.000 2.458 497 D HA 0.053 4.703 4.640 0.017 0.000 0.243 497 D C 0.497 176.784 176.300 -0.022 0.000 1.146 497 D CA 0.027 54.007 54.000 -0.033 0.000 0.877 497 D CB 1.209 41.962 40.800 -0.077 0.000 1.176 497 D HN 0.502 nan 8.370 nan 0.000 0.461 498 L N 3.240 124.467 121.223 0.008 0.000 2.741 498 L HA 0.088 4.438 4.340 0.017 0.000 0.237 498 L C 0.841 177.710 176.870 -0.002 0.000 1.178 498 L CA -0.211 54.644 54.840 0.024 0.000 0.973 498 L CB 0.051 42.147 42.059 0.062 0.000 1.255 498 L HN 0.258 nan 8.230 nan 0.000 0.498 499 T N 1.045 115.580 114.554 -0.031 0.000 2.829 499 T HA 0.250 4.610 4.350 0.017 0.000 0.293 499 T C 1.257 175.931 174.700 -0.043 0.000 0.970 499 T CA 1.120 63.199 62.100 -0.035 0.000 1.168 499 T CB 0.862 69.701 68.868 -0.049 0.000 0.911 499 T HN 0.650 nan 8.240 nan 0.000 0.535 500 G N 2.678 111.462 108.800 -0.025 0.000 2.175 500 G HA2 -0.193 3.777 3.960 0.017 0.000 0.244 500 G HA3 -0.193 3.777 3.960 0.017 0.000 0.244 500 G C 0.053 174.948 174.900 -0.009 0.000 0.982 500 G CA -0.099 44.986 45.100 -0.025 0.000 0.641 500 G HN 0.627 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.228 121.223 0.009 0.000 2.949 501 L HA 0.000 4.350 4.340 0.017 0.000 0.249 501 L CA 0.000 54.862 54.840 0.037 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