REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d0j_1_A DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.585 177.584 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 0.001 0.000 0.831 335 M N 0.494 120.096 119.600 0.004 0.000 2.153 335 M HA 0.087 4.568 4.480 0.000 0.000 0.253 335 M C 2.404 178.708 176.300 0.007 0.000 1.081 335 M CA 3.344 58.648 55.300 0.006 0.000 1.076 335 M CB -2.351 30.252 32.600 0.006 0.000 1.350 335 M HN 1.813 nan 8.290 nan 0.000 0.401 336 A N 0.614 123.436 122.820 0.004 0.000 1.832 336 A HA 0.068 4.389 4.320 0.000 0.000 0.214 336 A C 2.181 179.768 177.584 0.004 0.000 1.200 336 A CA 2.681 54.721 52.037 0.004 0.000 0.610 336 A CB -1.713 17.288 19.000 0.002 0.000 0.842 336 A HN 0.972 nan 8.150 nan 0.000 0.444 337 D N -0.546 119.854 120.400 -0.000 0.000 2.182 337 D HA -0.045 4.595 4.640 0.000 0.000 0.201 337 D C 1.893 178.194 176.300 0.003 0.000 0.986 337 D CA 1.637 55.635 54.000 -0.002 0.000 0.847 337 D CB -0.431 40.365 40.800 -0.007 0.000 0.942 337 D HN 0.329 nan 8.370 nan 0.000 0.467 338 L N 0.549 121.775 121.223 0.006 0.000 2.109 338 L HA 0.114 4.454 4.340 0.000 0.000 0.207 338 L C 2.822 179.701 176.870 0.015 0.000 1.086 338 L CA 2.649 57.495 54.840 0.010 0.000 0.760 338 L CB -0.777 41.288 42.059 0.010 0.000 0.910 338 L HN 0.390 nan 8.230 nan 0.000 0.437 339 E N -0.865 119.344 120.200 0.015 0.000 2.150 339 E HA -0.196 4.155 4.350 0.000 0.000 0.193 339 E C 2.090 178.704 176.600 0.023 0.000 0.985 339 E CA 1.679 58.091 56.400 0.020 0.000 0.814 339 E CB -1.164 28.548 29.700 0.019 0.000 0.752 339 E HN 0.727 nan 8.360 nan 0.000 0.466 340 Q N -0.190 119.620 119.800 0.017 0.000 2.079 340 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 340 Q C 2.661 178.673 176.000 0.021 0.000 0.974 340 Q CA 2.988 58.801 55.803 0.016 0.000 0.840 340 Q CB -1.291 27.448 28.738 0.002 0.000 0.898 340 Q HN 0.858 nan 8.270 nan 0.000 0.430 341 K N 0.213 120.625 120.400 0.019 0.000 2.032 341 K HA 0.008 4.328 4.320 0.000 0.000 0.209 341 K C 2.483 179.107 176.600 0.040 0.000 1.048 341 K CA 1.550 57.853 56.287 0.027 0.000 0.927 341 K CB -1.318 31.196 32.500 0.022 0.000 0.712 341 K HN 0.495 nan 8.250 nan 0.000 0.441 342 V N 1.001 120.938 119.914 0.037 0.000 2.255 342 V HA -0.252 3.869 4.120 0.000 0.000 0.247 342 V C 2.567 178.694 176.094 0.056 0.000 1.051 342 V CA 1.822 64.148 62.300 0.044 0.000 1.018 342 V CB -0.560 31.285 31.823 0.037 0.000 0.641 342 V HN 0.453 nan 8.190 nan 0.000 0.445 343 L N 0.651 121.907 121.223 0.055 0.000 2.042 343 L HA -0.147 4.194 4.340 0.000 0.000 0.210 343 L C 2.887 179.806 176.870 0.082 0.000 1.076 343 L CA 2.443 57.324 54.840 0.068 0.000 0.749 343 L CB -1.638 40.460 42.059 0.064 0.000 0.893 343 L HN 0.554 nan 8.230 nan 0.000 0.432 344 E N -0.409 119.832 120.200 0.070 0.000 2.038 344 E HA -0.265 4.086 4.350 0.000 0.000 0.195 344 E C 2.102 178.769 176.600 0.113 0.000 1.000 344 E CA 2.070 58.516 56.400 0.076 0.000 0.803 344 E CB -0.808 28.922 29.700 0.050 0.000 0.750 344 E HN 0.549 nan 8.360 nan 0.000 0.448 345 M N -0.364 119.300 119.600 0.107 0.000 2.108 345 M HA -0.130 4.350 4.480 0.000 0.000 0.261 345 M C 2.547 178.928 176.300 0.135 0.000 1.066 345 M CA 2.108 57.486 55.300 0.129 0.000 1.107 345 M CB -0.256 32.402 32.600 0.096 0.000 1.356 345 M HN 0.511 nan 8.290 nan 0.000 0.406 346 E N 0.350 120.615 120.200 0.108 0.000 2.160 346 E HA -0.190 4.161 4.350 0.000 0.000 0.195 346 E C 1.798 178.470 176.600 0.121 0.000 0.991 346 E CA 1.362 57.822 56.400 0.102 0.000 0.810 346 E CB 0.098 29.847 29.700 0.081 0.000 0.742 346 E HN 0.511 nan 8.360 nan 0.000 0.466 347 A N 0.713 123.622 122.820 0.148 0.000 2.044 347 A HA 0.049 4.369 4.320 0.000 0.000 0.213 347 A C 1.250 179.002 177.584 0.280 0.000 1.169 347 A CA 0.448 52.600 52.037 0.192 0.000 0.724 347 A CB -0.172 18.964 19.000 0.227 0.000 0.840 347 A HN 0.319 nan 8.150 nan 0.000 0.463 348 S N 0.842 116.693 115.700 0.252 0.000 2.558 348 S HA 0.368 4.838 4.470 0.000 0.000 0.288 348 S C 0.236 174.965 174.600 0.216 0.000 1.318 348 S CA 0.379 58.724 58.200 0.242 0.000 1.056 348 S CB 0.151 63.473 63.200 0.203 0.000 0.853 348 S HN 0.859 nan 8.310 nan 0.000 0.505 349 T N -0.544 114.110 114.554 0.167 0.000 2.906 349 T HA 0.605 4.956 4.350 0.000 0.000 0.295 349 T C -0.954 173.748 174.700 0.004 0.000 1.075 349 T CA -0.767 61.445 62.100 0.186 0.000 1.005 349 T CB 0.977 69.983 68.868 0.229 0.000 1.136 349 T HN 0.608 nan 8.240 nan 0.000 0.498 350 Y N 0.335 120.770 120.300 0.226 0.000 2.715 350 Y HA 0.282 4.832 4.550 0.000 0.000 0.255 350 Y C 0.499 176.506 175.900 0.179 0.000 1.139 350 Y CA -1.035 57.187 58.100 0.203 0.000 1.151 350 Y CB 0.430 38.912 38.460 0.036 0.000 1.201 350 Y HN 0.796 nan 8.280 nan 0.000 0.556 351 D N -2.131 118.434 120.400 0.276 0.000 2.599 351 D HA 0.259 4.899 4.640 0.000 0.000 0.249 351 D C 1.600 178.026 176.300 0.212 0.000 1.313 351 D CA 0.175 54.303 54.000 0.213 0.000 0.815 351 D CB 0.196 41.088 40.800 0.155 0.000 1.077 351 D HN 0.250 nan 8.370 nan 0.000 0.492 352 G N -0.310 108.665 108.800 0.291 0.000 2.189 352 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 352 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 352 G C 0.066 175.109 174.900 0.238 0.000 0.975 352 G CA 0.525 45.823 45.100 0.330 0.000 0.644 352 G HN 0.434 nan 8.290 nan 0.000 0.537 353 V N 0.189 120.183 119.914 0.133 0.000 2.513 353 V HA 0.820 4.940 4.120 0.000 0.000 0.299 353 V C -0.429 175.612 176.094 -0.090 0.000 1.035 353 V CA -0.674 61.635 62.300 0.015 0.000 0.889 353 V CB 1.785 33.623 31.823 0.025 0.000 0.988 353 V HN 0.444 nan 8.190 nan 0.000 0.440 354 F N 5.252 124.926 119.950 -0.460 0.000 2.588 354 F HA 0.672 5.199 4.527 0.001 0.000 0.314 354 F C -1.018 174.615 175.800 -0.277 0.000 1.134 354 F CA -0.604 57.043 58.000 -0.588 0.000 0.961 354 F CB 1.460 39.514 39.000 -1.577 0.000 1.239 354 F HN 0.337 nan 8.300 nan 0.000 0.448 355 I N 5.219 125.394 120.570 -0.657 0.000 2.382 355 I HA 0.182 4.352 4.170 0.000 0.000 0.286 355 I C -1.570 174.278 176.117 -0.449 0.000 1.002 355 I CA -0.639 60.468 61.300 -0.321 0.000 1.135 355 I CB 1.283 39.205 38.000 -0.130 0.000 1.288 355 I HN 0.576 nan 8.210 nan 0.000 0.448 356 W N 8.596 129.710 121.300 -0.310 0.000 2.314 356 W HA 0.386 5.046 4.660 0.001 0.000 0.310 356 W C -0.393 176.056 176.519 -0.116 0.000 1.075 356 W CA -1.414 55.829 57.345 -0.170 0.000 1.253 356 W CB 0.976 30.535 29.460 0.164 0.000 1.238 356 W HN 0.338 nan 8.180 nan 0.000 0.440 357 K N 6.969 127.352 120.400 -0.028 0.000 2.211 357 K HA 0.501 4.821 4.320 0.000 0.000 0.275 357 K C -0.956 175.370 176.600 -0.458 0.000 1.024 357 K CA -0.408 55.588 56.287 -0.485 0.000 0.887 357 K CB 0.619 32.845 32.500 -0.456 0.000 1.084 357 K HN 0.541 nan 8.250 nan 0.000 0.463 358 I N 3.510 123.739 120.570 -0.568 0.000 2.382 358 I HA 0.154 4.325 4.170 0.000 0.000 0.285 358 I C -0.373 175.601 176.117 -0.238 0.000 1.007 358 I CA -0.568 60.490 61.300 -0.403 0.000 1.142 358 I CB 1.940 39.654 38.000 -0.476 0.000 1.289 358 I HN 0.583 nan 8.210 nan 0.000 0.453 359 S N 3.546 119.162 115.700 -0.141 0.000 2.693 359 S HA 0.290 4.760 4.470 0.000 0.000 0.276 359 S C -0.194 174.403 174.600 -0.005 0.000 1.192 359 S CA -0.436 57.724 58.200 -0.066 0.000 0.994 359 S CB 0.862 64.034 63.200 -0.047 0.000 1.012 359 S HN 0.719 nan 8.310 nan 0.000 0.550 360 D N 0.058 120.474 120.400 0.026 0.000 2.716 360 D HA -0.158 4.483 4.640 0.000 0.000 0.239 360 D C 0.048 176.378 176.300 0.051 0.000 1.125 360 D CA 0.311 54.330 54.000 0.030 0.000 0.681 360 D CB -1.357 39.447 40.800 0.006 0.000 1.070 360 D HN 0.427 nan 8.370 nan 0.000 0.432 361 F N 1.077 120.986 119.950 -0.069 0.000 2.026 361 F HA -0.172 4.355 4.527 0.000 0.000 0.296 361 F C 2.337 178.112 175.800 -0.041 0.000 1.133 361 F CA 2.410 60.368 58.000 -0.070 0.000 1.188 361 F CB -0.801 38.163 39.000 -0.060 0.000 0.968 361 F HN 0.166 nan 8.300 nan 0.000 0.476 362 A N 0.802 123.581 122.820 -0.067 0.000 1.882 362 A HA -0.377 3.943 4.320 0.000 0.000 0.220 362 A C 2.446 179.927 177.584 -0.173 0.000 1.253 362 A CA 2.771 54.719 52.037 -0.148 0.000 0.664 362 A CB -1.386 17.608 19.000 -0.009 0.000 0.838 362 A HN 0.547 nan 8.150 nan 0.000 0.460 363 R N -0.154 120.291 120.500 -0.092 0.000 2.094 363 R HA -0.202 4.139 4.340 0.000 0.000 0.239 363 R C 2.135 178.371 176.300 -0.107 0.000 1.137 363 R CA 2.169 58.223 56.100 -0.077 0.000 0.943 363 R CB -0.308 29.968 30.300 -0.039 0.000 0.850 363 R HN 0.598 nan 8.270 nan 0.000 0.433 364 K N -0.375 119.948 120.400 -0.129 0.000 2.283 364 K HA -0.088 4.232 4.320 0.000 0.000 0.202 364 K C 2.242 178.719 176.600 -0.205 0.000 1.048 364 K CA 0.492 56.699 56.287 -0.133 0.000 0.948 364 K CB -0.049 32.385 32.500 -0.111 0.000 0.742 364 K HN 0.068 nan 8.250 nan 0.000 0.458 365 R N 1.267 121.563 120.500 -0.341 0.000 2.057 365 R HA -0.050 4.290 4.340 0.000 0.000 0.229 365 R C 2.082 178.257 176.300 -0.208 0.000 1.136 365 R CA 1.406 57.263 56.100 -0.406 0.000 0.952 365 R CB -0.182 29.713 30.300 -0.674 0.000 0.848 365 R HN 0.210 nan 8.270 nan 0.000 0.430 366 Q N 0.841 120.544 119.800 -0.162 0.000 2.061 366 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 366 Q C 1.955 177.915 176.000 -0.067 0.000 0.984 366 Q CA 1.571 57.318 55.803 -0.094 0.000 0.846 366 Q CB -0.176 28.519 28.738 -0.072 0.000 0.902 366 Q HN 0.492 nan 8.270 nan 0.000 0.421 367 E N 0.402 120.562 120.200 -0.067 0.000 2.171 367 E HA -0.193 4.158 4.350 0.000 0.000 0.197 367 E C 1.844 178.427 176.600 -0.029 0.000 0.997 367 E CA 1.082 57.458 56.400 -0.041 0.000 0.810 367 E CB -0.109 29.567 29.700 -0.039 0.000 0.738 367 E HN 0.345 nan 8.360 nan 0.000 0.467 368 A N 0.750 123.545 122.820 -0.041 0.000 1.929 368 A HA -0.106 4.215 4.320 0.000 0.000 0.216 368 A C 2.472 180.058 177.584 0.003 0.000 1.176 368 A CA 0.942 52.974 52.037 -0.008 0.000 0.628 368 A CB -0.465 18.527 19.000 -0.013 0.000 0.816 368 A HN 0.100 nan 8.150 nan 0.000 0.444 369 V N -0.005 119.897 119.914 -0.021 0.000 2.223 369 V HA -0.225 3.895 4.120 0.000 0.000 0.244 369 V C 2.941 179.030 176.094 -0.007 0.000 1.045 369 V CA 1.911 64.203 62.300 -0.015 0.000 1.000 369 V CB -1.290 30.515 31.823 -0.030 0.000 0.635 369 V HN 0.570 nan 8.190 nan 0.000 0.445 370 A N -0.319 122.493 122.820 -0.013 0.000 2.272 370 A HA 0.128 4.448 4.320 0.000 0.000 0.213 370 A C 2.092 179.677 177.584 0.000 0.000 1.183 370 A CA 1.366 53.398 52.037 -0.008 0.000 0.719 370 A CB -1.191 17.802 19.000 -0.012 0.000 0.771 370 A HN 1.427 nan 8.150 nan 0.000 0.484 371 G N -1.219 107.585 108.800 0.007 0.000 2.175 371 G HA2 -0.382 3.579 3.960 0.000 0.000 0.265 371 G HA3 -0.382 3.579 3.960 0.000 0.000 0.265 371 G C 1.056 175.964 174.900 0.015 0.000 0.979 371 G CA 1.035 46.145 45.100 0.017 0.000 0.663 371 G HN 0.609 nan 8.290 nan 0.000 0.533 372 R N -0.441 120.062 120.500 0.006 0.000 2.066 372 R HA 0.263 4.604 4.340 0.000 0.000 0.232 372 R C 1.132 177.436 176.300 0.007 0.000 1.131 372 R CA 1.439 57.541 56.100 0.004 0.000 0.955 372 R CB 0.066 30.364 30.300 -0.003 0.000 0.851 372 R HN 0.498 nan 8.270 nan 0.000 0.432 373 I N 1.561 122.133 120.570 0.004 0.000 2.641 373 I HA 0.159 4.330 4.170 0.000 0.000 0.275 373 I C -1.816 174.301 176.117 0.001 0.000 1.129 373 I CA -1.743 59.559 61.300 0.002 0.000 1.094 373 I CB 2.200 40.198 38.000 -0.004 0.000 1.232 373 I HN 0.009 nan 8.210 nan 0.000 0.503 374 P HA -0.090 nan 4.420 nan 0.000 0.213 374 P C 0.596 177.875 177.300 -0.035 0.000 1.170 374 P CA 1.117 64.263 63.100 0.077 0.000 0.893 374 P CB 0.611 32.404 31.700 0.154 0.000 0.784 375 A N -0.519 122.155 122.820 -0.243 0.000 2.288 375 A HA 0.726 5.047 4.320 0.000 0.000 0.328 375 A C -0.370 177.045 177.584 -0.281 0.000 1.123 375 A CA -0.775 50.910 52.037 -0.587 0.000 0.861 375 A CB 0.882 19.215 19.000 -1.112 0.000 1.272 375 A HN 0.076 nan 8.150 nan 0.000 0.490 376 I N 0.513 120.930 120.570 -0.255 0.000 2.534 376 I HA 0.278 4.448 4.170 0.000 0.000 0.286 376 I C -1.396 174.794 176.117 0.122 0.000 1.094 376 I CA -0.061 61.261 61.300 0.036 0.000 1.055 376 I CB 1.645 39.734 38.000 0.148 0.000 1.225 376 I HN 0.546 nan 8.210 nan 0.000 0.435 377 F N 3.653 123.656 119.950 0.089 0.000 2.382 377 F HA 0.351 4.878 4.527 0.000 0.000 0.331 377 F C 1.180 176.896 175.800 -0.139 0.000 1.121 377 F CA 0.086 58.056 58.000 -0.050 0.000 1.183 377 F CB 1.398 40.323 39.000 -0.125 0.000 1.207 377 F HN 0.458 nan 8.300 nan 0.000 0.555 378 S N 1.728 117.144 115.700 -0.474 0.000 2.722 378 S HA 0.706 5.176 4.470 0.000 0.000 0.292 378 S C -2.819 171.495 174.600 -0.476 0.000 1.135 378 S CA -1.617 55.932 58.200 -1.085 0.000 1.003 378 S CB 1.579 63.527 63.200 -2.085 0.000 1.067 378 S HN 0.231 nan 8.310 nan 0.000 0.546 379 P HA 0.378 nan 4.420 nan 0.000 0.272 379 P C -0.861 176.234 177.300 -0.341 0.000 1.240 379 P CA -0.336 62.678 63.100 -0.144 0.000 0.791 379 P CB 0.245 32.012 31.700 0.112 0.000 0.978 380 A N 1.632 124.277 122.820 -0.292 0.000 2.322 380 A HA 0.663 4.983 4.320 0.000 0.000 0.269 380 A C -0.386 176.938 177.584 -0.433 0.000 1.094 380 A CA -0.039 51.699 52.037 -0.499 0.000 0.807 380 A CB -0.481 18.232 19.000 -0.479 0.000 1.047 380 A HN 0.559 nan 8.150 nan 0.000 0.487 381 F N -1.086 118.378 119.950 -0.810 0.000 2.692 381 F HA 0.869 5.397 4.527 0.001 0.000 0.320 381 F C -1.470 173.881 175.800 -0.747 0.000 1.123 381 F CA -1.397 56.260 58.000 -0.573 0.000 0.961 381 F CB 1.024 39.799 39.000 -0.374 0.000 1.383 381 F HN 0.471 nan 8.300 nan 0.000 0.483 382 Y N -1.119 119.123 120.300 -0.097 0.000 2.638 382 Y HA 0.468 5.018 4.550 0.000 0.000 0.339 382 Y C 1.161 177.155 175.900 0.157 0.000 1.084 382 Y CA -0.691 57.367 58.100 -0.069 0.000 1.068 382 Y CB 1.705 40.083 38.460 -0.136 0.000 1.294 382 Y HN 0.742 nan 8.280 nan 0.000 0.480 383 T N -3.170 111.613 114.554 0.382 0.000 3.067 383 T HA 0.282 4.632 4.350 0.000 0.000 0.257 383 T C 0.371 175.254 174.700 0.304 0.000 1.105 383 T CA 0.772 63.088 62.100 0.361 0.000 1.104 383 T CB -0.240 68.892 68.868 0.441 0.000 0.925 383 T HN 0.644 nan 8.240 nan 0.000 0.498 384 S N -0.808 115.082 115.700 0.317 0.000 2.683 384 S HA 0.564 5.034 4.470 0.000 0.000 0.269 384 S C 0.341 175.102 174.600 0.268 0.000 1.165 384 S CA -0.883 57.468 58.200 0.251 0.000 0.840 384 S CB 1.763 65.070 63.200 0.178 0.000 1.169 384 S HN -0.006 nan 8.310 nan 0.000 0.490 385 R N 0.071 120.614 120.500 0.073 0.000 2.091 385 R HA 0.078 4.419 4.340 0.000 0.000 0.238 385 R C 0.192 176.189 176.300 -0.505 0.000 1.136 385 R CA 1.935 57.848 56.100 -0.311 0.000 0.959 385 R CB -0.763 29.212 30.300 -0.542 0.000 0.856 385 R HN 0.751 nan 8.270 nan 0.000 0.437 386 Y N -1.005 119.317 120.300 0.036 0.000 2.669 386 Y HA 0.456 5.006 4.550 0.001 0.000 0.302 386 Y C 0.782 176.704 175.900 0.037 0.000 1.000 386 Y CA -0.318 57.793 58.100 0.018 0.000 1.222 386 Y CB 0.755 39.206 38.460 -0.015 0.000 1.209 386 Y HN 0.110 nan 8.280 nan 0.000 0.571 387 G N -0.810 108.103 108.800 0.188 0.000 2.695 387 G HA2 0.249 4.210 3.960 0.000 0.000 0.213 387 G HA3 0.249 4.210 3.960 0.000 0.000 0.213 387 G C -1.048 173.937 174.900 0.141 0.000 1.406 387 G CA -0.515 44.660 45.100 0.124 0.000 1.049 387 G HN 0.142 nan 8.290 nan 0.000 0.573 388 Y N -0.204 120.215 120.300 0.199 0.000 2.336 388 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 388 Y C 0.866 176.766 175.900 -0.001 0.000 1.211 388 Y CA 0.002 58.178 58.100 0.126 0.000 1.346 388 Y CB 0.963 39.478 38.460 0.091 0.000 1.271 388 Y HN 0.246 nan 8.280 nan 0.000 0.538 389 K N 3.832 124.243 120.400 0.019 0.000 2.240 389 K HA 0.589 4.910 4.320 0.000 0.000 0.271 389 K C -1.360 174.872 176.600 -0.613 0.000 1.018 389 K CA -0.291 55.699 56.287 -0.494 0.000 0.874 389 K CB 0.414 32.720 32.500 -0.322 0.000 1.098 389 K HN 0.752 nan 8.250 nan 0.000 0.458 390 M N 3.264 122.272 119.600 -0.986 0.000 2.658 390 M HA 0.491 4.971 4.480 0.000 0.000 0.295 390 M C -0.858 174.654 176.300 -1.313 0.000 1.248 390 M CA -0.936 53.678 55.300 -1.142 0.000 0.843 390 M CB 2.048 33.909 32.600 -1.233 0.000 1.749 390 M HN 0.881 nan 8.290 nan 0.000 0.464 391 C N -0.127 118.568 119.300 -1.009 0.000 3.336 391 C HA 0.876 5.337 4.460 0.000 0.000 0.339 391 C C -1.774 172.943 174.990 -0.456 0.000 1.468 391 C CA -1.034 57.559 59.018 -0.708 0.000 1.287 391 C CB 0.924 28.365 27.740 -0.499 0.000 1.682 391 C HN 0.960 nan 8.230 nan 0.000 0.451 392 L N 1.211 122.236 121.223 -0.331 0.000 2.333 392 L HA 0.754 5.094 4.340 0.000 0.000 0.269 392 L C -0.153 176.618 176.870 -0.166 0.000 1.010 392 L CA -0.617 54.138 54.840 -0.142 0.000 0.818 392 L CB 1.661 43.738 42.059 0.029 0.000 1.306 392 L HN 0.855 nan 8.230 nan 0.000 0.430 393 R N 2.183 122.667 120.500 -0.028 0.000 2.502 393 R HA 0.640 4.980 4.340 0.000 0.000 0.300 393 R C -1.730 174.627 176.300 0.096 0.000 0.984 393 R CA -0.454 55.533 56.100 -0.187 0.000 0.882 393 R CB 2.033 31.989 30.300 -0.573 0.000 1.180 393 R HN 0.679 nan 8.270 nan 0.000 0.444 394 I N 3.755 124.375 120.570 0.083 0.000 2.569 394 I HA 0.409 4.579 4.170 0.000 0.000 0.296 394 I C -1.563 174.518 176.117 -0.059 0.000 1.028 394 I CA -1.028 60.365 61.300 0.154 0.000 1.082 394 I CB 1.546 39.662 38.000 0.192 0.000 1.264 394 I HN 0.688 nan 8.210 nan 0.000 0.429 395 Y N 7.002 127.386 120.300 0.141 0.000 2.402 395 Y HA 0.339 4.889 4.550 0.000 0.000 0.332 395 Y C 0.737 176.689 175.900 0.087 0.000 0.960 395 Y CA -0.663 57.490 58.100 0.089 0.000 1.228 395 Y CB 1.337 39.860 38.460 0.106 0.000 1.120 395 Y HN 0.476 nan 8.280 nan 0.000 0.491 396 L N 2.013 123.322 121.223 0.143 0.000 2.642 396 L HA -0.125 4.215 4.340 0.000 0.000 0.236 396 L C 0.633 177.557 176.870 0.090 0.000 1.169 396 L CA 1.135 56.030 54.840 0.091 0.000 0.851 396 L CB -0.183 41.852 42.059 -0.040 0.000 0.968 396 L HN 0.624 nan 8.230 nan 0.000 0.453 397 N N 0.050 118.832 118.700 0.137 0.000 2.628 397 N HA 0.279 5.019 4.740 0.000 0.000 0.299 397 N C 0.054 175.637 175.510 0.122 0.000 1.834 397 N CA 0.405 53.514 53.050 0.099 0.000 0.871 397 N CB 0.607 39.125 38.487 0.051 0.000 1.377 397 N HN 0.166 nan 8.380 nan 0.000 0.493 398 G N 1.252 110.155 108.800 0.172 0.000 3.016 398 G HA2 -0.220 3.740 3.960 0.000 0.000 0.518 398 G HA3 -0.220 3.740 3.960 0.000 0.000 0.518 398 G C -0.760 174.105 174.900 -0.059 0.000 1.586 398 G CA 0.120 45.294 45.100 0.123 0.000 1.051 398 G HN 0.567 nan 8.290 nan 0.000 0.572 399 D N -0.136 120.145 120.400 -0.199 0.000 2.934 399 D HA 0.682 5.323 4.640 0.000 0.000 0.230 399 D C 0.915 177.115 176.300 -0.166 0.000 1.204 399 D CA 1.554 55.263 54.000 -0.485 0.000 0.873 399 D CB 1.141 41.148 40.800 -1.322 0.000 1.645 399 D HN 1.940 nan 8.370 nan 0.000 0.502 400 G N 2.212 110.930 108.800 -0.136 0.000 2.574 400 G HA2 -0.377 3.583 3.960 0.000 0.000 0.286 400 G HA3 -0.377 3.583 3.960 0.000 0.000 0.286 400 G C 1.253 176.154 174.900 0.001 0.000 1.212 400 G CA 1.093 46.167 45.100 -0.045 0.000 0.979 400 G HN 1.240 nan 8.290 nan 0.000 0.557 401 T N -1.216 113.355 114.554 0.028 0.000 3.003 401 T HA 0.178 4.528 4.350 0.000 0.000 0.270 401 T C 1.970 176.724 174.700 0.090 0.000 1.153 401 T CA 1.920 64.048 62.100 0.047 0.000 1.089 401 T CB -0.369 68.524 68.868 0.041 0.000 0.838 401 T HN 1.937 nan 8.240 nan 0.000 0.562 402 G N 0.013 108.870 108.800 0.095 0.000 3.079 402 G HA2 0.439 4.400 3.960 0.000 0.000 0.233 402 G HA3 0.439 4.400 3.960 0.000 0.000 0.233 402 G C 0.730 175.698 174.900 0.112 0.000 1.062 402 G CA -0.086 45.124 45.100 0.183 0.000 0.809 402 G HN 0.875 nan 8.290 nan 0.000 0.535 403 R N 0.422 120.945 120.500 0.038 0.000 2.598 403 R HA 0.343 4.684 4.340 0.000 0.000 0.266 403 R C 1.880 178.186 176.300 0.010 0.000 0.977 403 R CA 1.012 57.117 56.100 0.008 0.000 1.097 403 R CB -1.215 29.074 30.300 -0.017 0.000 0.911 403 R HN 1.653 nan 8.270 nan 0.000 0.419 404 G N 0.175 108.980 108.800 0.009 0.000 2.448 404 G HA2 -0.418 3.543 3.960 0.000 0.000 0.257 404 G HA3 -0.418 3.543 3.960 0.000 0.000 0.257 404 G C 1.368 176.251 174.900 -0.028 0.000 0.997 404 G CA 2.263 47.361 45.100 -0.005 0.000 0.635 404 G HN 2.037 nan 8.290 nan 0.000 0.556 405 T N -4.623 109.899 114.554 -0.053 0.000 3.056 405 T HA 0.344 4.694 4.350 0.000 0.000 0.243 405 T C 1.066 175.636 174.700 -0.216 0.000 0.995 405 T CA 0.851 62.852 62.100 -0.165 0.000 1.091 405 T CB 0.382 69.091 68.868 -0.265 0.000 0.990 405 T HN 0.455 nan 8.240 nan 0.000 0.464 406 H N 0.162 119.252 119.070 0.034 0.000 2.585 406 H HA 0.615 5.171 4.556 0.000 0.000 0.338 406 H C -0.834 174.547 175.328 0.089 0.000 1.295 406 H CA -1.152 54.925 56.048 0.050 0.000 1.356 406 H CB 1.682 31.473 29.762 0.047 0.000 1.736 406 H HN 0.186 nan 8.280 nan 0.000 0.629 407 L N 1.171 122.569 121.223 0.291 0.000 2.280 407 L HA 0.297 4.637 4.340 0.000 0.000 0.287 407 L C -0.631 176.415 176.870 0.294 0.000 1.023 407 L CA -0.333 54.666 54.840 0.266 0.000 0.819 407 L CB 0.628 42.841 42.059 0.258 0.000 1.212 407 L HN 0.369 nan 8.230 nan 0.000 0.420 408 S N 6.361 122.246 115.700 0.309 0.000 2.480 408 S HA 0.556 5.026 4.470 0.000 0.000 0.286 408 S C -0.567 174.219 174.600 0.311 0.000 1.180 408 S CA -0.511 57.863 58.200 0.289 0.000 1.075 408 S CB 1.545 65.007 63.200 0.435 0.000 0.996 408 S HN 0.599 nan 8.310 nan 0.000 0.487 409 L N 4.064 125.274 121.223 -0.021 0.000 2.376 409 L HA 0.639 4.979 4.340 0.000 0.000 0.275 409 L C -1.915 174.845 176.870 -0.184 0.000 0.987 409 L CA -0.655 54.164 54.840 -0.034 0.000 0.828 409 L CB 0.812 42.626 42.059 -0.408 0.000 1.249 409 L HN 0.557 nan 8.230 nan 0.000 0.409 410 F N 3.592 123.605 119.950 0.104 0.000 2.546 410 F HA 0.428 4.955 4.527 0.000 0.000 0.320 410 F C -0.215 175.684 175.800 0.165 0.000 1.076 410 F CA -0.675 57.407 58.000 0.137 0.000 0.928 410 F CB 1.678 40.733 39.000 0.091 0.000 1.189 410 F HN 0.234 nan 8.300 nan 0.000 0.465 411 F N 2.282 122.401 119.950 0.281 0.000 2.385 411 F HA 0.712 5.239 4.527 0.000 0.000 0.336 411 F C -0.820 175.014 175.800 0.057 0.000 1.100 411 F CA -0.952 57.161 58.000 0.188 0.000 1.116 411 F CB 0.922 40.150 39.000 0.381 0.000 1.166 411 F HN 0.115 nan 8.300 nan 0.000 0.511 412 V N 6.339 125.735 119.914 -0.863 0.000 2.525 412 V HA 0.307 4.427 4.120 0.000 0.000 0.299 412 V C -0.887 174.628 176.094 -0.966 0.000 1.034 412 V CA -0.951 60.940 62.300 -0.681 0.000 0.863 412 V CB 1.545 33.153 31.823 -0.358 0.000 0.999 412 V HN 0.568 nan 8.190 nan 0.000 0.423 413 V N 6.390 125.867 119.914 -0.727 0.000 2.320 413 V HA 0.371 4.492 4.120 0.000 0.000 0.265 413 V C 0.389 176.268 176.094 -0.359 0.000 1.048 413 V CA -0.019 61.918 62.300 -0.604 0.000 0.865 413 V CB 0.812 32.368 31.823 -0.444 0.000 1.043 413 V HN 0.812 nan 8.190 nan 0.000 0.474 414 M N 3.326 122.713 119.600 -0.356 0.000 2.197 414 M HA 0.374 4.854 4.480 0.000 0.000 0.305 414 M C 0.434 176.660 176.300 -0.124 0.000 1.162 414 M CA -0.358 54.794 55.300 -0.247 0.000 1.099 414 M CB 0.775 33.197 32.600 -0.296 0.000 1.430 414 M HN 0.391 nan 8.290 nan 0.000 0.481 415 K N 0.981 121.317 120.400 -0.107 0.000 2.378 415 K HA 0.263 4.583 4.320 0.000 0.000 0.288 415 K C -0.329 176.278 176.600 0.011 0.000 1.057 415 K CA -0.181 56.077 56.287 -0.049 0.000 0.971 415 K CB 0.267 32.722 32.500 -0.074 0.000 0.975 415 K HN 0.805 nan 8.250 nan 0.000 0.475 416 G N 4.089 112.954 108.800 0.108 0.000 2.389 416 G HA2 0.227 4.187 3.960 0.000 0.000 0.317 416 G HA3 0.227 4.187 3.960 0.000 0.000 0.317 416 G C -1.546 173.442 174.900 0.148 0.000 1.137 416 G CA -1.412 43.784 45.100 0.160 0.000 0.870 416 G HN 0.559 nan 8.290 nan 0.000 0.496 417 P HA -0.073 nan 4.420 nan 0.000 0.228 417 P C 0.350 177.726 177.300 0.126 0.000 1.151 417 P CA 0.787 63.958 63.100 0.119 0.000 0.770 417 P CB 0.472 32.246 31.700 0.124 0.000 0.786 418 N N -0.386 118.409 118.700 0.159 0.000 2.238 418 N HA 0.019 4.759 4.740 0.000 0.000 0.235 418 N C 0.650 176.254 175.510 0.158 0.000 1.209 418 N CA -0.202 52.932 53.050 0.140 0.000 0.879 418 N CB 0.182 38.765 38.487 0.161 0.000 1.136 418 N HN 0.014 nan 8.380 nan 0.000 0.517 419 D N 2.021 122.558 120.400 0.228 0.000 2.149 419 D HA -0.160 4.480 4.640 0.000 0.000 0.194 419 D C 1.732 178.286 176.300 0.423 0.000 1.001 419 D CA 1.004 55.260 54.000 0.427 0.000 0.849 419 D CB 0.026 41.037 40.800 0.352 0.000 0.939 419 D HN 0.282 nan 8.370 nan 0.000 0.449 420 A N 0.039 122.990 122.820 0.220 0.000 2.225 420 A HA -0.069 4.252 4.320 0.000 0.000 0.215 420 A C 2.101 179.775 177.584 0.149 0.000 1.164 420 A CA 0.672 52.812 52.037 0.171 0.000 0.710 420 A CB -0.430 18.622 19.000 0.087 0.000 0.780 420 A HN 0.260 nan 8.150 nan 0.000 0.473 421 L N -1.223 120.073 121.223 0.123 0.000 2.664 421 L HA 0.230 4.570 4.340 0.000 0.000 0.233 421 L C -0.568 176.303 176.870 0.002 0.000 1.113 421 L CA -0.389 54.481 54.840 0.049 0.000 0.896 421 L CB 0.150 42.215 42.059 0.009 0.000 1.163 421 L HN 0.162 nan 8.230 nan 0.000 0.497 422 L N 0.442 121.665 121.223 0.000 0.000 2.334 422 L HA 0.495 4.836 4.340 0.000 0.000 0.275 422 L C 0.837 177.542 176.870 -0.275 0.000 1.036 422 L CA -0.075 54.599 54.840 -0.276 0.000 0.807 422 L CB 0.729 42.362 42.059 -0.711 0.000 1.231 422 L HN 0.000 nan 8.230 nan 0.000 0.438 423 R N 1.320 121.663 120.500 -0.262 0.000 2.347 423 R HA 0.435 4.775 4.340 0.000 0.000 0.304 423 R C -1.231 174.918 176.300 -0.253 0.000 1.072 423 R CA -0.250 55.781 56.100 -0.115 0.000 0.980 423 R CB -0.467 29.817 30.300 -0.027 0.000 0.986 423 R HN 0.627 nan 8.270 nan 0.000 0.448 424 W N 2.150 123.567 121.300 0.195 0.000 2.719 424 W HA 0.593 5.253 4.660 0.000 0.000 0.352 424 W C -1.415 175.193 176.519 0.148 0.000 1.085 424 W CA -1.797 55.679 57.345 0.218 0.000 1.187 424 W CB 1.269 30.849 29.460 0.199 0.000 1.417 424 W HN 0.641 nan 8.180 nan 0.000 0.557 425 P HA 0.130 nan 4.420 nan 0.000 0.274 425 P C -0.966 176.570 177.300 0.393 0.000 1.256 425 P CA -0.341 63.077 63.100 0.529 0.000 0.795 425 P CB 0.741 32.666 31.700 0.375 0.000 1.038 426 F N 2.047 122.232 119.950 0.393 0.000 2.557 426 F HA 0.106 4.634 4.527 0.000 0.000 0.384 426 F C 0.565 176.402 175.800 0.061 0.000 1.057 426 F CA 0.014 58.063 58.000 0.081 0.000 1.169 426 F CB -0.379 38.786 39.000 0.275 0.000 1.070 426 F HN 0.254 nan 8.300 nan 0.000 0.554 427 N N 4.800 123.121 118.700 -0.631 0.000 2.757 427 N HA 0.171 4.911 4.740 0.000 0.000 0.296 427 N C -1.695 173.419 175.510 -0.660 0.000 1.874 427 N CA -0.346 52.405 53.050 -0.497 0.000 0.885 427 N CB 0.116 38.455 38.487 -0.247 0.000 1.242 427 N HN 0.466 nan 8.380 nan 0.000 0.488 428 Q N 0.620 119.815 119.800 -1.009 0.000 2.321 428 Q HA 0.209 4.549 4.340 0.000 0.000 0.270 428 Q C -0.678 175.068 176.000 -0.424 0.000 1.032 428 Q CA -0.588 54.789 55.803 -0.710 0.000 0.784 428 Q CB 2.206 30.430 28.738 -0.857 0.000 1.264 428 Q HN 0.343 nan 8.270 nan 0.000 0.448 429 K N 1.664 121.887 120.400 -0.296 0.000 2.484 429 K HA 0.185 4.505 4.320 0.000 0.000 0.280 429 K C -0.842 175.548 176.600 -0.350 0.000 1.013 429 K CA 0.063 56.184 56.287 -0.278 0.000 1.029 429 K CB 0.456 32.841 32.500 -0.192 0.000 0.902 429 K HN 0.321 nan 8.250 nan 0.000 0.481 430 V N 4.504 124.058 119.914 -0.600 0.000 2.376 430 V HA 0.162 4.283 4.120 0.000 0.000 0.287 430 V C -0.381 175.349 176.094 -0.608 0.000 1.015 430 V CA -0.791 61.082 62.300 -0.712 0.000 0.834 430 V CB 1.642 32.725 31.823 -1.234 0.000 1.001 430 V HN 0.831 nan 8.190 nan 0.000 0.428 431 T N 7.018 121.398 114.554 -0.290 0.000 2.767 431 T HA 0.673 5.023 4.350 0.000 0.000 0.288 431 T C -0.287 174.377 174.700 -0.060 0.000 0.963 431 T CA -0.173 61.838 62.100 -0.148 0.000 1.019 431 T CB 0.703 69.532 68.868 -0.065 0.000 0.923 431 T HN 0.342 nan 8.240 nan 0.000 0.468 432 L N 4.157 125.390 121.223 0.015 0.000 2.346 432 L HA 0.715 5.055 4.340 0.000 0.000 0.274 432 L C -0.229 176.798 176.870 0.263 0.000 1.007 432 L CA -0.844 54.032 54.840 0.060 0.000 0.818 432 L CB 1.677 43.669 42.059 -0.112 0.000 1.284 432 L HN 0.451 nan 8.230 nan 0.000 0.424 433 M N 3.629 123.395 119.600 0.277 0.000 2.575 433 M HA 0.469 4.950 4.480 0.000 0.000 0.284 433 M C -1.572 174.994 176.300 0.444 0.000 1.253 433 M CA -0.741 54.808 55.300 0.416 0.000 0.861 433 M CB 3.058 35.761 32.600 0.172 0.000 1.733 433 M HN 0.287 nan 8.290 nan 0.000 0.462 434 L N 2.947 124.443 121.223 0.455 0.000 2.316 434 L HA 0.580 4.920 4.340 0.000 0.000 0.280 434 L C -1.451 175.643 176.870 0.374 0.000 1.006 434 L CA -0.278 54.799 54.840 0.395 0.000 0.836 434 L CB 1.053 43.305 42.059 0.322 0.000 1.221 434 L HN 0.652 nan 8.230 nan 0.000 0.418 435 L N 3.625 125.023 121.223 0.291 0.000 2.380 435 L HA 0.251 4.591 4.340 0.000 0.000 0.273 435 L C -0.075 176.998 176.870 0.337 0.000 1.138 435 L CA -0.266 54.716 54.840 0.236 0.000 0.832 435 L CB 0.622 42.705 42.059 0.040 0.000 1.124 435 L HN 0.628 nan 8.230 nan 0.000 0.454 436 D N 2.401 123.028 120.400 0.377 0.000 2.411 436 D HA 0.080 4.720 4.640 0.000 0.000 0.225 436 D C 0.721 176.961 176.300 -0.100 0.000 1.156 436 D CA -0.170 53.708 54.000 -0.203 0.000 0.874 436 D CB 0.882 41.409 40.800 -0.454 0.000 1.034 436 D HN 0.423 nan 8.370 nan 0.000 0.502 437 Q N 2.307 122.045 119.800 -0.104 0.000 2.615 437 Q HA -0.095 4.245 4.340 0.000 0.000 0.220 437 Q C 0.072 176.007 176.000 -0.108 0.000 0.981 437 Q CA 0.651 56.403 55.803 -0.084 0.000 0.939 437 Q CB -0.038 28.684 28.738 -0.028 0.000 0.982 437 Q HN 0.435 nan 8.270 nan 0.000 0.550 438 N N 0.249 118.855 118.700 -0.156 0.000 2.238 438 N HA 0.003 4.743 4.740 0.000 0.000 0.235 438 N C -0.807 174.605 175.510 -0.163 0.000 1.209 438 N CA -0.164 52.799 53.050 -0.145 0.000 0.879 438 N CB 0.458 38.851 38.487 -0.156 0.000 1.136 438 N HN 0.072 nan 8.380 nan 0.000 0.517 439 N N 1.145 119.745 118.700 -0.166 0.000 2.777 439 N HA -0.297 4.444 4.740 0.000 0.000 0.290 439 N C 0.527 175.871 175.510 -0.276 0.000 1.040 439 N CA 1.164 54.081 53.050 -0.222 0.000 0.819 439 N CB -0.194 38.248 38.487 -0.074 0.000 0.952 439 N HN 0.589 nan 8.380 nan 0.000 0.584 440 R N -0.153 120.136 120.500 -0.353 0.000 2.646 440 R HA 0.373 4.713 4.340 0.000 0.000 0.226 440 R C 0.913 177.062 176.300 -0.252 0.000 0.928 440 R CA 1.320 57.272 56.100 -0.246 0.000 1.010 440 R CB -0.218 29.977 30.300 -0.174 0.000 1.516 440 R HN 0.690 nan 8.270 nan 0.000 0.621 441 E N 1.804 121.807 120.200 -0.329 0.000 2.712 441 E HA 0.417 4.767 4.350 0.000 0.000 0.372 441 E C -1.312 175.242 176.600 -0.077 0.000 1.058 441 E CA -0.714 55.581 56.400 -0.176 0.000 0.747 441 E CB -0.647 29.022 29.700 -0.052 0.000 1.596 441 E HN 0.512 nan 8.360 nan 0.000 0.380 442 H N -0.155 118.954 119.070 0.065 0.000 2.690 442 H HA 0.383 4.939 4.556 0.000 0.000 0.365 442 H C 0.456 175.871 175.328 0.144 0.000 1.142 442 H CA -0.488 55.648 56.048 0.147 0.000 1.417 442 H CB 1.776 31.594 29.762 0.094 0.000 1.446 442 H HN 0.325 nan 8.280 nan 0.000 0.599 443 V N 5.207 125.293 119.914 0.286 0.000 2.353 443 V HA 0.140 4.260 4.120 0.000 0.000 0.264 443 V C 0.660 176.742 176.094 -0.020 0.000 1.049 443 V CA -0.110 62.174 62.300 -0.026 0.000 0.896 443 V CB 0.049 31.683 31.823 -0.315 0.000 1.025 443 V HN 0.512 nan 8.190 nan 0.000 0.475 444 I N 4.128 124.704 120.570 0.010 0.000 2.603 444 I HA 0.747 4.917 4.170 0.000 0.000 0.300 444 I C -1.197 174.973 176.117 0.089 0.000 1.017 444 I CA -0.216 61.149 61.300 0.107 0.000 1.098 444 I CB 2.220 40.288 38.000 0.113 0.000 1.279 444 I HN 0.616 nan 8.210 nan 0.000 0.437 445 D N 4.812 125.345 120.400 0.222 0.000 2.609 445 D HA 0.822 5.462 4.640 0.000 0.000 0.239 445 D C -1.837 174.559 176.300 0.160 0.000 1.229 445 D CA -0.191 53.931 54.000 0.204 0.000 0.808 445 D CB 2.471 43.471 40.800 0.334 0.000 1.448 445 D HN 0.851 nan 8.370 nan 0.000 0.433 446 A N 0.633 123.518 122.820 0.109 0.000 2.612 446 A HA 0.764 5.084 4.320 0.000 0.000 0.293 446 A C -1.799 175.825 177.584 0.067 0.000 1.075 446 A CA -0.734 51.295 52.037 -0.013 0.000 0.680 446 A CB 0.961 19.926 19.000 -0.057 0.000 1.279 446 A HN 0.717 nan 8.150 nan 0.000 0.411 447 F N -1.072 118.865 119.950 -0.021 0.000 2.668 447 F HA 0.844 5.372 4.527 0.000 0.000 0.309 447 F C -0.736 175.012 175.800 -0.087 0.000 1.117 447 F CA -1.075 56.902 58.000 -0.038 0.000 0.951 447 F CB 1.295 40.289 39.000 -0.011 0.000 1.323 447 F HN 0.572 nan 8.300 nan 0.000 0.451 448 R N 1.613 122.246 120.500 0.221 0.000 2.393 448 R HA 0.528 4.869 4.340 0.000 0.000 0.310 448 R C -2.733 173.598 176.300 0.052 0.000 0.968 448 R CA -1.728 54.398 56.100 0.044 0.000 0.867 448 R CB 1.485 31.762 30.300 -0.039 0.000 1.124 448 R HN 0.391 nan 8.270 nan 0.000 0.450 449 P HA -0.087 nan 4.420 nan 0.000 0.265 449 P C -0.804 176.156 177.300 -0.566 0.000 1.193 449 P CA 0.064 62.715 63.100 -0.748 0.000 0.765 449 P CB 0.467 31.527 31.700 -1.067 0.000 0.823 450 D N 2.829 122.901 120.400 -0.548 0.000 2.422 450 D HA 0.013 4.654 4.640 0.000 0.000 0.227 450 D C 1.056 177.294 176.300 -0.103 0.000 1.190 450 D CA -0.096 53.789 54.000 -0.192 0.000 0.905 450 D CB 0.144 40.919 40.800 -0.042 0.000 1.034 450 D HN -0.054 nan 8.370 nan 0.000 0.507 451 V N 3.241 123.107 119.914 -0.080 0.000 2.613 451 V HA -0.316 3.805 4.120 0.000 0.000 0.259 451 V C 2.410 178.570 176.094 0.110 0.000 1.099 451 V CA 2.460 64.778 62.300 0.030 0.000 1.115 451 V CB -1.103 30.728 31.823 0.014 0.000 0.686 451 V HN 0.815 nan 8.190 nan 0.000 0.481 452 T N -4.020 110.588 114.554 0.091 0.000 3.054 452 T HA 0.027 4.377 4.350 0.000 0.000 0.259 452 T C 1.166 175.952 174.700 0.143 0.000 1.092 452 T CA 0.781 62.942 62.100 0.102 0.000 1.121 452 T CB -0.010 68.898 68.868 0.066 0.000 0.912 452 T HN 0.360 nan 8.240 nan 0.000 0.489 453 S N 1.802 117.626 115.700 0.206 0.000 2.573 453 S HA 0.193 4.664 4.470 0.000 0.000 0.277 453 S C 1.514 176.260 174.600 0.244 0.000 1.346 453 S CA 0.006 58.356 58.200 0.250 0.000 1.034 453 S CB 0.566 63.998 63.200 0.388 0.000 0.879 453 S HN 0.618 nan 8.310 nan 0.000 0.528 454 S N 2.545 118.326 115.700 0.136 0.000 2.607 454 S HA 0.038 4.508 4.470 0.000 0.000 0.224 454 S C 1.351 175.957 174.600 0.010 0.000 0.969 454 S CA 0.440 58.682 58.200 0.071 0.000 0.927 454 S CB -0.069 63.146 63.200 0.026 0.000 0.772 454 S HN 0.528 nan 8.310 nan 0.000 0.533 455 S N 0.711 116.398 115.700 -0.021 0.000 2.501 455 S HA 0.307 4.777 4.470 0.000 0.000 0.220 455 S C 0.051 174.279 174.600 -0.621 0.000 0.997 455 S CA 0.125 58.101 58.200 -0.373 0.000 0.919 455 S CB -0.255 62.600 63.200 -0.575 0.000 0.778 455 S HN 0.680 nan 8.310 nan 0.000 0.523 456 F N 1.311 121.390 119.950 0.215 0.000 2.814 456 F HA 0.427 4.954 4.527 0.000 0.000 0.326 456 F C 0.372 176.404 175.800 0.386 0.000 1.159 456 F CA -0.699 57.516 58.000 0.358 0.000 1.234 456 F CB 0.278 39.518 39.000 0.401 0.000 1.016 456 F HN -0.083 nan 8.300 nan 0.000 0.510 457 Q N 0.836 120.818 119.800 0.304 0.000 2.226 457 Q HA 0.317 4.657 4.340 0.000 0.000 0.256 457 Q C 0.199 176.146 176.000 -0.087 0.000 0.962 457 Q CA -0.901 55.017 55.803 0.192 0.000 0.887 457 Q CB 1.752 30.536 28.738 0.078 0.000 1.282 457 Q HN 0.309 nan 8.270 nan 0.000 0.449 458 R N 2.339 122.564 120.500 -0.457 0.000 2.485 458 R HA 0.017 4.358 4.340 0.000 0.000 0.304 458 R C -2.072 173.837 176.300 -0.651 0.000 0.934 458 R CA -0.677 54.633 56.100 -1.316 0.000 1.102 458 R CB -0.176 29.308 30.300 -1.359 0.000 0.906 458 R HN 0.239 nan 8.270 nan 0.000 0.407 459 P HA -0.104 nan 4.420 nan 0.000 0.265 459 P C -0.310 176.851 177.300 -0.231 0.000 1.187 459 P CA -0.067 62.861 63.100 -0.286 0.000 0.766 459 P CB 0.899 32.473 31.700 -0.210 0.000 0.820 460 V N 1.683 121.499 119.914 -0.163 0.000 3.484 460 V HA 0.106 4.226 4.120 0.000 0.000 0.252 460 V C 0.776 176.809 176.094 -0.103 0.000 1.282 460 V CA 0.796 63.021 62.300 -0.125 0.000 1.104 460 V CB -0.271 31.490 31.823 -0.104 0.000 0.868 460 V HN 0.505 nan 8.190 nan 0.000 0.457 461 N N 0.343 118.979 118.700 -0.107 0.000 2.530 461 N HA 0.143 4.884 4.740 0.000 0.000 0.283 461 N C 0.423 175.867 175.510 -0.110 0.000 1.238 461 N CA -0.395 52.596 53.050 -0.098 0.000 0.971 461 N CB 1.083 39.515 38.487 -0.092 0.000 1.195 461 N HN -0.033 nan 8.380 nan 0.000 0.583 462 D N 0.189 120.522 120.400 -0.112 0.000 2.149 462 D HA -0.052 4.588 4.640 0.000 0.000 0.198 462 D C -0.121 176.088 176.300 -0.152 0.000 0.990 462 D CA 1.720 55.643 54.000 -0.129 0.000 0.839 462 D CB 0.354 41.068 40.800 -0.143 0.000 0.948 462 D HN 0.372 nan 8.370 nan 0.000 0.460 463 M N -0.707 118.804 119.600 -0.150 0.000 2.531 463 M HA 0.287 4.767 4.480 0.000 0.000 0.286 463 M C -0.485 175.731 176.300 -0.141 0.000 1.232 463 M CA -0.977 54.227 55.300 -0.160 0.000 0.877 463 M CB 2.238 34.748 32.600 -0.151 0.000 1.726 463 M HN -0.349 nan 8.290 nan 0.000 0.463 464 N N 0.576 119.177 118.700 -0.165 0.000 2.448 464 N HA 0.573 5.314 4.740 0.000 0.000 0.274 464 N C -0.820 174.607 175.510 -0.140 0.000 1.239 464 N CA -0.403 52.553 53.050 -0.155 0.000 0.982 464 N CB 0.649 39.020 38.487 -0.193 0.000 1.199 464 N HN 0.531 nan 8.380 nan 0.000 0.576 465 I N 0.997 121.491 120.570 -0.125 0.000 2.588 465 I HA 0.135 4.306 4.170 0.000 0.000 0.283 465 I C 0.750 176.794 176.117 -0.121 0.000 1.119 465 I CA -0.485 60.755 61.300 -0.101 0.000 1.419 465 I CB 0.559 38.517 38.000 -0.070 0.000 1.394 465 I HN 0.408 nan 8.210 nan 0.000 0.562 466 A N 5.428 128.185 122.820 -0.106 0.000 2.425 466 A HA 0.483 4.803 4.320 0.000 0.000 0.249 466 A C 0.148 177.800 177.584 0.113 0.000 1.084 466 A CA -0.103 51.903 52.037 -0.052 0.000 0.781 466 A CB 0.224 19.133 19.000 -0.152 0.000 1.019 466 A HN 0.782 nan 8.150 nan 0.000 0.490 467 S N 1.352 117.234 115.700 0.303 0.000 2.572 467 S HA 0.828 5.298 4.470 0.000 0.000 0.274 467 S C -0.039 174.729 174.600 0.281 0.000 1.150 467 S CA 0.147 58.566 58.200 0.365 0.000 0.944 467 S CB 1.498 64.788 63.200 0.150 0.000 1.071 467 S HN 2.053 nan 8.310 nan 0.000 0.479 468 G N 0.737 109.525 108.800 -0.019 0.000 3.403 468 G HA2 0.365 4.325 3.960 0.000 0.000 0.156 468 G HA3 0.365 4.325 3.960 0.000 0.000 0.156 468 G C -1.277 173.425 174.900 -0.330 0.000 1.210 468 G CA 0.212 45.190 45.100 -0.204 0.000 1.452 468 G HN 1.173 nan 8.290 nan 0.000 0.720 469 C N 2.190 121.193 119.300 -0.495 0.000 2.653 469 C HA 0.480 4.941 4.460 0.000 0.000 0.291 469 C C -1.619 173.170 174.990 -0.334 0.000 1.064 469 C CA -0.686 58.184 59.018 -0.248 0.000 1.469 469 C CB 1.432 29.221 27.740 0.082 0.000 1.861 469 C HN 0.435 nan 8.230 nan 0.000 0.434 470 P HA -0.045 nan 4.420 nan 0.000 0.220 470 P C 0.450 177.726 177.300 -0.040 0.000 1.148 470 P CA 1.269 64.312 63.100 -0.095 0.000 0.803 470 P CB 0.182 31.894 31.700 0.020 0.000 0.782 471 L N -2.652 118.500 121.223 -0.118 0.000 3.100 471 L HA 0.281 4.621 4.340 0.000 0.000 0.259 471 L C 1.109 177.824 176.870 -0.259 0.000 1.316 471 L CA -0.447 54.176 54.840 -0.362 0.000 0.992 471 L CB -0.401 41.388 42.059 -0.449 0.000 1.390 471 L HN -0.118 nan 8.230 nan 0.000 0.550 472 F N 1.048 120.882 119.950 -0.193 0.000 2.095 472 F HA -0.146 4.381 4.527 0.000 0.000 0.298 472 F C 0.908 176.654 175.800 -0.090 0.000 1.104 472 F CA 0.594 58.529 58.000 -0.107 0.000 1.232 472 F CB 0.237 39.210 39.000 -0.044 0.000 0.987 472 F HN 0.337 nan 8.300 nan 0.000 0.475 473 C N 0.854 120.104 119.300 -0.083 0.000 2.871 473 C HA 0.423 4.883 4.460 0.000 0.000 0.378 473 C C -2.841 172.250 174.990 0.169 0.000 1.052 473 C CA -1.630 57.318 59.018 -0.117 0.000 1.250 473 C CB 0.857 28.440 27.740 -0.261 0.000 1.689 473 C HN 0.076 nan 8.230 nan 0.000 0.506 474 P HA 0.090 nan 4.420 nan 0.000 0.266 474 P C 0.989 178.323 177.300 0.056 0.000 1.215 474 P CA 0.332 63.569 63.100 0.228 0.000 0.763 474 P CB 0.770 32.545 31.700 0.123 0.000 0.806 475 V N 3.305 123.236 119.914 0.029 0.000 2.277 475 V HA -0.369 3.752 4.120 0.000 0.000 0.255 475 V C 2.326 178.441 176.094 0.034 0.000 1.074 475 V CA 2.912 65.234 62.300 0.038 0.000 1.058 475 V CB -1.513 30.317 31.823 0.011 0.000 0.656 475 V HN 0.704 nan 8.190 nan 0.000 0.449 476 S N 0.141 115.845 115.700 0.007 0.000 2.382 476 S HA -0.306 4.164 4.470 0.000 0.000 0.228 476 S C 1.893 176.509 174.600 0.027 0.000 1.027 476 S CA 1.681 59.892 58.200 0.018 0.000 0.991 476 S CB -0.530 62.672 63.200 0.003 0.000 0.823 476 S HN 0.524 nan 8.310 nan 0.000 0.469 477 K N 2.067 122.468 120.400 0.002 0.000 2.228 477 K HA -0.154 4.166 4.320 0.000 0.000 0.205 477 K C 1.577 178.170 176.600 -0.013 0.000 1.045 477 K CA 1.981 58.252 56.287 -0.027 0.000 0.931 477 K CB -0.429 32.002 32.500 -0.116 0.000 0.727 477 K HN 0.862 nan 8.250 nan 0.000 0.458 478 M N -4.532 115.072 119.600 0.006 0.000 2.338 478 M HA 0.456 4.936 4.480 0.000 0.000 0.212 478 M C 1.509 177.894 176.300 0.143 0.000 1.596 478 M CA 0.421 55.771 55.300 0.084 0.000 1.870 478 M CB -0.534 32.085 32.600 0.031 0.000 1.124 478 M HN -0.133 nan 8.290 nan 0.000 0.901 479 E N 0.685 121.021 120.200 0.226 0.000 3.681 479 E HA -0.390 3.960 4.350 0.000 0.000 0.444 479 E C 1.906 178.617 176.600 0.185 0.000 1.570 479 E CA 4.302 60.859 56.400 0.262 0.000 1.415 479 E CB -2.476 27.314 29.700 0.150 0.000 1.310 479 E HN 1.246 nan 8.360 nan 0.000 0.346 480 A N -0.141 122.749 122.820 0.116 0.000 1.861 480 A HA -0.033 4.287 4.320 0.000 0.000 0.248 480 A C 2.515 180.152 177.584 0.088 0.000 2.075 480 A CA 4.904 56.992 52.037 0.085 0.000 0.818 480 A CB -1.259 17.779 19.000 0.064 0.000 0.844 480 A HN 2.316 nan 8.150 nan 0.000 0.498 481 K N -3.993 116.460 120.400 0.088 0.000 3.037 481 K HA 0.364 4.684 4.320 0.000 0.000 0.267 481 K C 0.762 177.409 176.600 0.077 0.000 2.485 481 K CA 1.254 57.584 56.287 0.071 0.000 1.453 481 K CB -0.738 31.791 32.500 0.048 0.000 2.739 481 K HN 0.874 nan 8.250 nan 0.000 0.418 482 N N -0.144 118.598 118.700 0.070 0.000 1.241 482 N HA -0.201 4.540 4.740 0.000 0.000 0.135 482 N C 0.501 176.015 175.510 0.007 0.000 0.723 482 N CA 2.690 55.784 53.050 0.074 0.000 0.950 482 N CB -1.393 37.209 38.487 0.191 0.000 1.215 482 N HN 0.726 nan 8.380 nan 0.000 0.520 483 S N -2.479 113.194 115.700 -0.045 0.000 3.088 483 S HA 0.326 4.796 4.470 0.000 0.000 0.249 483 S C -0.569 173.840 174.600 -0.319 0.000 0.877 483 S CA -0.400 57.685 58.200 -0.192 0.000 1.184 483 S CB 0.191 63.231 63.200 -0.266 0.000 1.170 483 S HN 0.454 nan 8.310 nan 0.000 0.603 484 Y N 0.512 120.795 120.300 -0.029 0.000 2.498 484 Y HA 0.375 4.925 4.550 0.001 0.000 0.259 484 Y C 0.674 176.498 175.900 -0.125 0.000 1.086 484 Y CA 0.019 58.095 58.100 -0.040 0.000 1.287 484 Y CB 0.746 39.181 38.460 -0.040 0.000 1.146 484 Y HN 0.066 nan 8.280 nan 0.000 0.523 485 V N 2.298 122.198 119.914 -0.025 0.000 2.284 485 V HA 0.388 4.508 4.120 0.000 0.000 0.274 485 V C -0.351 175.708 176.094 -0.058 0.000 1.023 485 V CA -0.836 61.360 62.300 -0.173 0.000 0.808 485 V CB 1.026 32.680 31.823 -0.282 0.000 1.035 485 V HN 0.081 nan 8.190 nan 0.000 0.445 486 R N 2.989 123.472 120.500 -0.028 0.000 2.711 486 R HA 0.368 4.708 4.340 0.000 0.000 0.284 486 R C -0.251 176.062 176.300 0.021 0.000 0.968 486 R CA -0.517 55.588 56.100 0.009 0.000 0.924 486 R CB 1.133 31.448 30.300 0.025 0.000 1.162 486 R HN 0.735 nan 8.270 nan 0.000 0.465 487 D N 2.667 123.083 120.400 0.027 0.000 2.702 487 D HA -0.240 4.401 4.640 0.000 0.000 0.233 487 D C -0.601 175.717 176.300 0.030 0.000 1.164 487 D CA 1.905 55.924 54.000 0.031 0.000 0.638 487 D CB -0.736 40.086 40.800 0.038 0.000 1.041 487 D HN 0.886 nan 8.370 nan 0.000 0.422 488 D N -1.438 118.985 120.400 0.038 0.000 2.737 488 D HA -0.144 4.497 4.640 0.000 0.000 0.238 488 D C -0.764 175.556 176.300 0.032 0.000 1.157 488 D CA 1.353 55.398 54.000 0.075 0.000 0.694 488 D CB -0.822 40.032 40.800 0.089 0.000 1.021 488 D HN 0.669 nan 8.370 nan 0.000 0.420 489 A N 0.578 123.350 122.820 -0.079 0.000 2.577 489 A HA 0.648 4.968 4.320 0.000 0.000 0.297 489 A C -0.413 176.977 177.584 -0.324 0.000 1.060 489 A CA -0.483 51.437 52.037 -0.194 0.000 0.697 489 A CB 1.061 19.947 19.000 -0.191 0.000 1.281 489 A HN 0.767 nan 8.150 nan 0.000 0.402 490 I N -1.961 118.339 120.570 -0.449 0.000 2.846 490 I HA 0.948 5.118 4.170 0.000 0.000 0.307 490 I C -1.536 174.314 176.117 -0.446 0.000 1.053 490 I CA -1.103 59.989 61.300 -0.346 0.000 1.050 490 I CB 2.082 39.850 38.000 -0.387 0.000 1.239 490 I HN 0.404 nan 8.210 nan 0.000 0.439 491 F N 4.675 124.583 119.950 -0.070 0.000 2.493 491 F HA 0.585 5.112 4.527 0.000 0.000 0.329 491 F C -0.298 175.517 175.800 0.025 0.000 1.126 491 F CA -0.724 57.254 58.000 -0.036 0.000 0.937 491 F CB 1.797 40.778 39.000 -0.032 0.000 1.146 491 F HN 0.182 nan 8.300 nan 0.000 0.442 492 I N 3.320 124.007 120.570 0.195 0.000 2.377 492 I HA 0.377 4.547 4.170 0.000 0.000 0.293 492 I C -0.358 175.907 176.117 0.245 0.000 0.987 492 I CA -0.845 60.599 61.300 0.240 0.000 1.185 492 I CB 1.780 39.961 38.000 0.302 0.000 1.341 492 I HN 0.573 nan 8.210 nan 0.000 0.455 493 K N 4.570 125.079 120.400 0.183 0.000 2.324 493 K HA 0.825 5.145 4.320 0.000 0.000 0.253 493 K C -1.341 175.326 176.600 0.111 0.000 0.932 493 K CA -0.495 55.858 56.287 0.111 0.000 0.799 493 K CB 2.347 34.866 32.500 0.033 0.000 1.154 493 K HN 0.758 nan 8.250 nan 0.000 0.425 494 A N 4.689 127.561 122.820 0.086 0.000 2.365 494 A HA 0.721 5.041 4.320 0.000 0.000 0.318 494 A C -1.026 176.582 177.584 0.039 0.000 1.091 494 A CA -0.846 51.246 52.037 0.092 0.000 0.763 494 A CB 0.726 19.846 19.000 0.201 0.000 1.248 494 A HN 0.716 nan 8.150 nan 0.000 0.442 495 I N 2.638 123.235 120.570 0.046 0.000 2.503 495 I HA 0.234 4.405 4.170 0.000 0.000 0.282 495 I C -0.974 175.159 176.117 0.027 0.000 1.059 495 I CA -0.652 60.671 61.300 0.038 0.000 1.081 495 I CB 1.967 39.971 38.000 0.007 0.000 1.210 495 I HN 0.287 nan 8.210 nan 0.000 0.450 496 V N 5.136 125.116 119.914 0.110 0.000 2.368 496 V HA 0.111 4.231 4.120 0.000 0.000 0.266 496 V C 0.545 176.670 176.094 0.051 0.000 1.045 496 V CA -0.397 61.953 62.300 0.083 0.000 0.899 496 V CB 1.108 33.089 31.823 0.263 0.000 1.006 496 V HN 0.692 nan 8.190 nan 0.000 0.470 497 D N 3.966 124.346 120.400 -0.033 0.000 2.478 497 D HA 0.005 4.645 4.640 0.000 0.000 0.234 497 D C 0.366 176.660 176.300 -0.010 0.000 1.154 497 D CA 0.323 54.303 54.000 -0.033 0.000 0.874 497 D CB 1.040 41.792 40.800 -0.081 0.000 1.198 497 D HN 0.482 nan 8.370 nan 0.000 0.455 498 L N 2.714 123.943 121.223 0.011 0.000 3.066 498 L HA 0.111 4.451 4.340 0.000 0.000 0.265 498 L C 0.614 177.490 176.870 0.010 0.000 1.232 498 L CA -0.305 54.556 54.840 0.034 0.000 1.031 498 L CB 0.507 42.610 42.059 0.073 0.000 1.379 498 L HN 0.220 nan 8.230 nan 0.000 0.563 499 T N 0.940 115.480 114.554 -0.023 0.000 2.867 499 T HA 0.270 4.620 4.350 0.000 0.000 0.297 499 T C 1.241 175.923 174.700 -0.030 0.000 0.989 499 T CA 1.138 63.221 62.100 -0.027 0.000 1.159 499 T CB 0.903 69.745 68.868 -0.044 0.000 0.928 499 T HN 0.643 nan 8.240 nan 0.000 0.538 500 G N 2.609 111.401 108.800 -0.013 0.000 2.157 500 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 500 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 500 G C 0.011 174.916 174.900 0.009 0.000 0.979 500 G CA -0.074 45.020 45.100 -0.011 0.000 0.650 500 G HN 0.632 nan 8.290 nan 0.000 0.529 501 L N 0.000 121.239 121.223 0.027 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.872 54.840 0.053 0.000 0.813 501 L CB 0.000 42.120 42.059 0.101 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502