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 1d01_1_E 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 0.000 177.587 177.584 0.004 0.000 1.274 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.001 19.000 0.002 0.000 0.831 335 M N 0.124 119.727 119.600 0.005 0.000 2.334 335 M HA 0.631 5.112 4.480 0.001 0.000 0.266 335 M C 2.320 178.624 176.300 0.008 0.000 1.082 335 M CA 2.279 57.584 55.300 0.007 0.000 1.141 335 M CB -1.958 30.646 32.600 0.007 0.000 1.380 335 M HN 1.625 nan 8.290 nan 0.000 0.440 336 A N 1.382 124.205 122.820 0.006 0.000 1.969 336 A HA 0.073 4.394 4.320 0.001 0.000 0.218 336 A C 1.986 179.573 177.584 0.006 0.000 1.169 336 A CA 2.296 54.336 52.037 0.005 0.000 0.635 336 A CB -1.740 17.261 19.000 0.002 0.000 0.810 336 A HN 0.794 nan 8.150 nan 0.000 0.445 337 D N -0.268 120.135 120.400 0.004 0.000 2.117 337 D HA -0.020 4.621 4.640 0.001 0.000 0.198 337 D C 1.944 178.250 176.300 0.010 0.000 0.982 337 D CA 1.540 55.543 54.000 0.005 0.000 0.828 337 D CB -0.460 40.342 40.800 0.003 0.000 0.967 337 D HN 0.331 nan 8.370 nan 0.000 0.464 338 L N 0.767 121.997 121.223 0.012 0.000 2.056 338 L HA 0.074 4.415 4.340 0.001 0.000 0.207 338 L C 2.863 179.745 176.870 0.020 0.000 1.078 338 L CA 2.865 57.714 54.840 0.016 0.000 0.749 338 L CB -0.828 41.239 42.059 0.015 0.000 0.901 338 L HN 0.406 nan 8.230 nan 0.000 0.433 339 E N -0.830 119.380 120.200 0.018 0.000 2.058 339 E HA -0.274 4.077 4.350 0.001 0.000 0.194 339 E C 2.157 178.772 176.600 0.025 0.000 0.997 339 E CA 2.283 58.696 56.400 0.022 0.000 0.801 339 E CB -1.370 28.341 29.700 0.019 0.000 0.746 339 E HN 0.715 nan 8.360 nan 0.000 0.450 340 Q N -0.190 119.622 119.800 0.020 0.000 2.061 340 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 340 Q C 2.679 178.696 176.000 0.029 0.000 0.984 340 Q CA 3.549 59.365 55.803 0.021 0.000 0.846 340 Q CB -1.440 27.304 28.738 0.009 0.000 0.902 340 Q HN 0.927 nan 8.270 nan 0.000 0.421 341 K N 0.034 120.451 120.400 0.029 0.000 2.063 341 K HA 0.051 4.372 4.320 0.001 0.000 0.208 341 K C 2.447 179.076 176.600 0.048 0.000 1.048 341 K CA 1.514 57.824 56.287 0.038 0.000 0.928 341 K CB -1.154 31.366 32.500 0.033 0.000 0.713 341 K HN 0.496 nan 8.250 nan 0.000 0.442 342 V N 0.766 120.706 119.914 0.043 0.000 2.427 342 V HA -0.195 3.926 4.120 0.001 0.000 0.248 342 V C 2.519 178.648 176.094 0.059 0.000 1.051 342 V CA 1.521 63.851 62.300 0.049 0.000 1.048 342 V CB -0.410 31.438 31.823 0.041 0.000 0.666 342 V HN 0.444 nan 8.190 nan 0.000 0.456 343 L N 0.673 121.930 121.223 0.056 0.000 2.046 343 L HA -0.132 4.209 4.340 0.001 0.000 0.208 343 L C 2.898 179.816 176.870 0.080 0.000 1.077 343 L CA 2.550 57.429 54.840 0.065 0.000 0.747 343 L CB -1.274 40.819 42.059 0.057 0.000 0.896 343 L HN 0.503 nan 8.230 nan 0.000 0.432 344 E N -0.571 119.673 120.200 0.073 0.000 2.051 344 E HA -0.260 4.091 4.350 0.001 0.000 0.192 344 E C 2.084 178.754 176.600 0.117 0.000 0.991 344 E CA 1.955 58.406 56.400 0.083 0.000 0.799 344 E CB -0.827 28.914 29.700 0.068 0.000 0.748 344 E HN 0.546 nan 8.360 nan 0.000 0.449 345 M N -0.268 119.400 119.600 0.112 0.000 2.108 345 M HA -0.121 4.360 4.480 0.001 0.000 0.261 345 M C 2.512 178.894 176.300 0.137 0.000 1.066 345 M CA 2.066 57.445 55.300 0.132 0.000 1.107 345 M CB -0.165 32.496 32.600 0.101 0.000 1.356 345 M HN 0.516 nan 8.290 nan 0.000 0.406 346 E N 0.418 120.686 120.200 0.113 0.000 2.153 346 E HA -0.173 4.178 4.350 0.001 0.000 0.194 346 E C 1.721 178.400 176.600 0.132 0.000 0.988 346 E CA 1.328 57.794 56.400 0.109 0.000 0.811 346 E CB 0.092 29.846 29.700 0.088 0.000 0.746 346 E HN 0.507 nan 8.360 nan 0.000 0.466 347 A N 0.731 123.646 122.820 0.158 0.000 2.220 347 A HA 0.088 4.408 4.320 0.001 0.000 0.211 347 A C 1.114 178.878 177.584 0.301 0.000 1.176 347 A CA 0.346 52.514 52.037 0.219 0.000 0.834 347 A CB -0.039 19.111 19.000 0.250 0.000 0.868 347 A HN 0.302 nan 8.150 nan 0.000 0.488 348 S N 0.672 116.508 115.700 0.227 0.000 2.572 348 S HA 0.420 4.891 4.470 0.001 0.000 0.279 348 S C 0.218 174.917 174.600 0.164 0.000 1.341 348 S CA 0.385 58.698 58.200 0.190 0.000 1.043 348 S CB 0.503 63.791 63.200 0.147 0.000 0.887 348 S HN 0.837 nan 8.310 nan 0.000 0.516 349 T N -0.731 113.888 114.554 0.108 0.000 2.906 349 T HA 0.596 4.947 4.350 0.001 0.000 0.295 349 T C -0.998 173.677 174.700 -0.043 0.000 1.075 349 T CA -0.763 61.424 62.100 0.146 0.000 1.005 349 T CB 0.993 70.006 68.868 0.242 0.000 1.136 349 T HN 0.612 nan 8.240 nan 0.000 0.498 350 Y N 0.413 120.857 120.300 0.239 0.000 2.715 350 Y HA 0.276 4.827 4.550 0.001 0.000 0.255 350 Y C 0.621 176.633 175.900 0.187 0.000 1.139 350 Y CA -0.861 57.363 58.100 0.206 0.000 1.151 350 Y CB 0.540 39.020 38.460 0.034 0.000 1.201 350 Y HN 0.814 nan 8.280 nan 0.000 0.556 351 D N -2.209 118.367 120.400 0.294 0.000 2.563 351 D HA 0.242 4.882 4.640 0.001 0.000 0.237 351 D C 1.624 178.067 176.300 0.238 0.000 1.282 351 D CA 0.262 54.400 54.000 0.229 0.000 0.816 351 D CB 0.243 41.143 40.800 0.167 0.000 1.066 351 D HN 0.222 nan 8.370 nan 0.000 0.501 352 G N -0.285 108.717 108.800 0.337 0.000 2.168 352 G HA2 -0.244 3.717 3.960 0.001 0.000 0.263 352 G HA3 -0.244 3.717 3.960 0.001 0.000 0.263 352 G C 0.005 175.092 174.900 0.313 0.000 0.977 352 G CA 0.467 45.809 45.100 0.403 0.000 0.659 352 G HN 0.435 nan 8.290 nan 0.000 0.533 353 V N 0.429 120.451 119.914 0.182 0.000 2.417 353 V HA 0.783 4.904 4.120 0.001 0.000 0.291 353 V C -0.498 175.559 176.094 -0.061 0.000 1.024 353 V CA -0.767 61.558 62.300 0.043 0.000 0.861 353 V CB 1.670 33.519 31.823 0.043 0.000 0.985 353 V HN 0.367 nan 8.190 nan 0.000 0.436 354 F N 5.559 125.244 119.950 -0.442 0.000 2.569 354 F HA 0.710 5.238 4.527 0.002 0.000 0.312 354 F C -0.771 174.885 175.800 -0.239 0.000 1.109 354 F CA -0.834 56.843 58.000 -0.538 0.000 0.919 354 F CB 1.646 39.828 39.000 -1.363 0.000 1.211 354 F HN 0.322 nan 8.300 nan 0.000 0.446 355 I N 4.993 125.118 120.570 -0.742 0.000 2.410 355 I HA 0.155 4.326 4.170 0.001 0.000 0.286 355 I C -1.657 174.136 176.117 -0.540 0.000 1.009 355 I CA -0.636 60.429 61.300 -0.390 0.000 1.111 355 I CB 1.348 39.245 38.000 -0.171 0.000 1.262 355 I HN 0.590 nan 8.210 nan 0.000 0.443 356 W N 8.696 129.764 121.300 -0.386 0.000 2.291 356 W HA 0.357 5.018 4.660 0.001 0.000 0.312 356 W C -0.311 176.134 176.519 -0.124 0.000 1.061 356 W CA -1.495 55.726 57.345 -0.206 0.000 1.296 356 W CB 0.841 30.377 29.460 0.127 0.000 1.223 356 W HN 0.331 nan 8.180 nan 0.000 0.421 357 K N 7.058 127.460 120.400 0.003 0.000 2.285 357 K HA 0.350 4.671 4.320 0.001 0.000 0.286 357 K C -0.619 175.738 176.600 -0.405 0.000 1.072 357 K CA -0.313 55.714 56.287 -0.433 0.000 0.913 357 K CB 0.320 32.578 32.500 -0.403 0.000 1.067 357 K HN 0.543 nan 8.250 nan 0.000 0.479 358 I N 4.000 124.227 120.570 -0.573 0.000 2.337 358 I HA 0.101 4.272 4.170 0.001 0.000 0.285 358 I C -0.056 175.910 176.117 -0.251 0.000 1.041 358 I CA -0.368 60.669 61.300 -0.439 0.000 1.199 358 I CB 1.530 39.194 38.000 -0.560 0.000 1.370 358 I HN 0.587 nan 8.210 nan 0.000 0.470 359 S N 3.516 119.127 115.700 -0.149 0.000 2.686 359 S HA 0.172 4.642 4.470 0.001 0.000 0.270 359 S C 0.217 174.812 174.600 -0.008 0.000 1.194 359 S CA -0.416 57.737 58.200 -0.077 0.000 0.990 359 S CB 0.547 63.715 63.200 -0.054 0.000 1.029 359 S HN 0.698 nan 8.310 nan 0.000 0.560 360 D N -0.076 120.333 120.400 0.015 0.000 2.708 360 D HA -0.172 4.468 4.640 0.001 0.000 0.236 360 D C 0.187 176.504 176.300 0.028 0.000 1.146 360 D CA 0.329 54.340 54.000 0.019 0.000 0.662 360 D CB -1.184 39.616 40.800 -0.000 0.000 1.059 360 D HN 0.463 nan 8.370 nan 0.000 0.428 361 F N 0.006 119.912 119.950 -0.074 0.000 2.065 361 F HA -0.099 4.428 4.527 0.001 0.000 0.298 361 F C 0.166 175.940 175.800 -0.044 0.000 1.112 361 F CA 2.244 60.198 58.000 -0.075 0.000 1.212 361 F CB -1.450 37.503 39.000 -0.077 0.000 0.975 361 F HN 0.215 nan 8.300 nan 0.000 0.476 362 P HA -0.279 nan 4.420 nan 0.000 0.215 362 P C 1.955 179.112 177.300 -0.237 0.000 1.163 362 P CA 2.940 65.912 63.100 -0.213 0.000 0.894 362 P CB -0.537 31.145 31.700 -0.031 0.000 0.791 363 R N -0.473 119.941 120.500 -0.144 0.000 2.073 363 R HA -0.160 4.181 4.340 0.001 0.000 0.234 363 R C 2.539 178.751 176.300 -0.147 0.000 1.134 363 R CA 2.187 58.219 56.100 -0.113 0.000 0.952 363 R CB -0.553 29.710 30.300 -0.062 0.000 0.850 363 R HN 0.248 nan 8.270 nan 0.000 0.433 364 K N -0.204 120.090 120.400 -0.178 0.000 2.147 364 K HA -0.118 4.203 4.320 0.001 0.000 0.205 364 K C 2.292 178.749 176.600 -0.239 0.000 1.049 364 K CA 0.807 56.993 56.287 -0.168 0.000 0.936 364 K CB -0.129 32.291 32.500 -0.134 0.000 0.722 364 K HN 0.052 nan 8.250 nan 0.000 0.446 365 R N 1.172 121.408 120.500 -0.440 0.000 2.075 365 R HA -0.095 4.246 4.340 0.001 0.000 0.232 365 R C 2.128 178.294 176.300 -0.223 0.000 1.126 365 R CA 1.410 57.237 56.100 -0.454 0.000 0.963 365 R CB -0.150 29.663 30.300 -0.812 0.000 0.858 365 R HN 0.221 nan 8.270 nan 0.000 0.435 366 Q N 0.894 120.581 119.800 -0.189 0.000 2.084 366 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 366 Q C 1.809 177.767 176.000 -0.070 0.000 0.978 366 Q CA 1.558 57.298 55.803 -0.104 0.000 0.844 366 Q CB -0.076 28.610 28.738 -0.086 0.000 0.898 366 Q HN 0.489 nan 8.270 nan 0.000 0.426 367 E N -0.201 119.955 120.200 -0.073 0.000 2.204 367 E HA -0.133 4.218 4.350 0.001 0.000 0.195 367 E C 1.716 178.299 176.600 -0.028 0.000 0.990 367 E CA 0.844 57.218 56.400 -0.043 0.000 0.821 367 E CB -0.007 29.668 29.700 -0.042 0.000 0.750 367 E HN 0.308 nan 8.360 nan 0.000 0.477 368 A N 0.813 123.611 122.820 -0.037 0.000 1.903 368 A HA -0.048 4.272 4.320 0.001 0.000 0.213 368 A C 2.463 180.058 177.584 0.019 0.000 1.185 368 A CA 0.560 52.596 52.037 -0.000 0.000 0.628 368 A CB -0.350 18.650 19.000 0.001 0.000 0.830 368 A HN 0.093 nan 8.150 nan 0.000 0.446 369 V N 0.093 120.004 119.914 -0.004 0.000 2.343 369 V HA -0.220 3.900 4.120 0.001 0.000 0.247 369 V C 2.981 179.081 176.094 0.010 0.000 1.051 369 V CA 1.902 64.206 62.300 0.007 0.000 1.036 369 V CB -1.112 30.705 31.823 -0.010 0.000 0.654 369 V HN 0.572 nan 8.190 nan 0.000 0.451 370 A N -0.663 122.156 122.820 -0.001 0.000 2.067 370 A HA 0.226 4.547 4.320 0.001 0.000 0.219 370 A C 2.143 179.734 177.584 0.011 0.000 1.158 370 A CA 1.463 53.502 52.037 0.002 0.000 0.661 370 A CB -0.654 18.342 19.000 -0.007 0.000 0.801 370 A HN 1.281 nan 8.150 nan 0.000 0.452 371 G N -1.257 107.555 108.800 0.019 0.000 2.176 371 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 371 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 371 G C 1.050 175.963 174.900 0.022 0.000 0.979 371 G CA 0.643 45.761 45.100 0.031 0.000 0.641 371 G HN 0.546 nan 8.290 nan 0.000 0.530 372 R N -0.378 120.128 120.500 0.010 0.000 2.115 372 R HA 0.228 4.568 4.340 0.001 0.000 0.226 372 R C 0.922 177.224 176.300 0.004 0.000 1.100 372 R CA 1.280 57.383 56.100 0.005 0.000 0.980 372 R CB 0.141 30.439 30.300 -0.003 0.000 0.875 372 R HN 0.507 nan 8.270 nan 0.000 0.445 373 I N 0.730 121.300 120.570 0.001 0.000 2.649 373 I HA 0.171 4.342 4.170 0.001 0.000 0.275 373 I C -2.180 173.929 176.117 -0.015 0.000 1.153 373 I CA -1.754 59.543 61.300 -0.005 0.000 1.069 373 I CB 2.333 40.329 38.000 -0.007 0.000 1.227 373 I HN -0.213 nan 8.210 nan 0.000 0.505 374 P HA -0.062 nan 4.420 nan 0.000 0.216 374 P C 0.403 177.571 177.300 -0.220 0.000 1.153 374 P CA 0.940 64.041 63.100 0.003 0.000 0.848 374 P CB 0.436 32.204 31.700 0.113 0.000 0.787 375 A N -1.298 121.298 122.820 -0.372 0.000 2.430 375 A HA 0.752 5.073 4.320 0.001 0.000 0.300 375 A C -0.991 176.518 177.584 -0.125 0.000 1.124 375 A CA -0.634 51.087 52.037 -0.527 0.000 0.766 375 A CB 1.070 19.426 19.000 -1.073 0.000 1.328 375 A HN -0.089 nan 8.150 nan 0.000 0.424 376 I N 0.052 120.608 120.570 -0.022 0.000 2.686 376 I HA 0.436 4.607 4.170 0.001 0.000 0.295 376 I C -1.458 174.840 176.117 0.300 0.000 1.114 376 I CA -0.283 61.153 61.300 0.226 0.000 1.038 376 I CB 2.168 40.312 38.000 0.241 0.000 1.238 376 I HN 0.552 nan 8.210 nan 0.000 0.420 377 F N 2.550 122.583 119.950 0.138 0.000 2.432 377 F HA 0.517 5.045 4.527 0.001 0.000 0.329 377 F C 0.786 176.480 175.800 -0.177 0.000 1.076 377 F CA -0.442 57.541 58.000 -0.027 0.000 1.018 377 F CB 1.922 40.865 39.000 -0.095 0.000 1.201 377 F HN 0.421 nan 8.300 nan 0.000 0.489 378 S N 1.482 116.850 115.700 -0.554 0.000 2.718 378 S HA 0.770 5.241 4.470 0.001 0.000 0.300 378 S C -2.850 171.480 174.600 -0.452 0.000 1.117 378 S CA -1.535 56.050 58.200 -1.025 0.000 1.002 378 S CB 1.717 63.714 63.200 -2.005 0.000 1.092 378 S HN 0.249 nan 8.310 nan 0.000 0.542 379 P HA 0.409 nan 4.420 nan 0.000 0.273 379 P C -0.935 176.153 177.300 -0.354 0.000 1.250 379 P CA -0.409 62.595 63.100 -0.159 0.000 0.793 379 P CB 0.217 31.952 31.700 0.059 0.000 1.011 380 A N 0.903 123.554 122.820 -0.281 0.000 2.302 380 A HA 0.698 5.019 4.320 0.001 0.000 0.285 380 A C -0.466 176.873 177.584 -0.408 0.000 1.105 380 A CA -0.164 51.611 52.037 -0.438 0.000 0.816 380 A CB -0.380 18.372 19.000 -0.414 0.000 1.067 380 A HN 0.558 nan 8.150 nan 0.000 0.489 381 F N -0.954 118.525 119.950 -0.784 0.000 2.692 381 F HA 0.873 5.401 4.527 0.002 0.000 0.320 381 F C -1.561 173.798 175.800 -0.735 0.000 1.123 381 F CA -1.382 56.272 58.000 -0.578 0.000 0.961 381 F CB 1.110 39.866 39.000 -0.408 0.000 1.383 381 F HN 0.464 nan 8.300 nan 0.000 0.483 382 Y N -0.896 119.317 120.300 -0.145 0.000 2.605 382 Y HA 0.438 4.989 4.550 0.001 0.000 0.343 382 Y C 1.187 177.175 175.900 0.146 0.000 1.036 382 Y CA -0.634 57.409 58.100 -0.096 0.000 1.065 382 Y CB 1.926 40.324 38.460 -0.103 0.000 1.288 382 Y HN 0.765 nan 8.280 nan 0.000 0.481 383 T N -3.045 111.723 114.554 0.357 0.000 3.014 383 T HA 0.204 4.555 4.350 0.001 0.000 0.263 383 T C 0.381 175.263 174.700 0.303 0.000 1.078 383 T CA 0.896 63.209 62.100 0.355 0.000 1.135 383 T CB -0.228 68.895 68.868 0.425 0.000 0.895 383 T HN 0.604 nan 8.240 nan 0.000 0.480 384 S N -0.845 115.043 115.700 0.313 0.000 2.643 384 S HA 0.598 5.068 4.470 0.001 0.000 0.270 384 S C 0.283 175.034 174.600 0.253 0.000 1.166 384 S CA -0.991 57.356 58.200 0.244 0.000 0.815 384 S CB 2.008 65.308 63.200 0.167 0.000 1.139 384 S HN 0.011 nan 8.310 nan 0.000 0.472 385 R N 0.065 120.596 120.500 0.052 0.000 2.154 385 R HA -0.023 4.318 4.340 0.001 0.000 0.248 385 R C 0.121 176.093 176.300 -0.547 0.000 1.155 385 R CA 1.996 57.870 56.100 -0.378 0.000 0.979 385 R CB -0.715 29.220 30.300 -0.608 0.000 0.869 385 R HN 0.777 nan 8.270 nan 0.000 0.452 386 Y N -1.587 118.731 120.300 0.030 0.000 2.672 386 Y HA 0.445 4.996 4.550 0.002 0.000 0.272 386 Y C 0.818 176.744 175.900 0.043 0.000 1.055 386 Y CA -0.309 57.801 58.100 0.018 0.000 1.151 386 Y CB 0.738 39.185 38.460 -0.022 0.000 1.190 386 Y HN 0.092 nan 8.280 nan 0.000 0.574 387 G N -0.830 108.093 108.800 0.204 0.000 2.641 387 G HA2 0.231 4.192 3.960 0.001 0.000 0.239 387 G HA3 0.231 4.192 3.960 0.001 0.000 0.239 387 G C -0.960 174.029 174.900 0.148 0.000 1.402 387 G CA -0.570 44.594 45.100 0.107 0.000 1.046 387 G HN 0.152 nan 8.290 nan 0.000 0.565 388 Y N 0.003 120.429 120.300 0.209 0.000 2.497 388 Y HA 0.250 4.801 4.550 0.001 0.000 0.334 388 Y C 1.001 176.918 175.900 0.028 0.000 1.199 388 Y CA 0.418 58.619 58.100 0.169 0.000 1.425 388 Y CB 0.730 39.323 38.460 0.222 0.000 1.291 388 Y HN 0.213 nan 8.280 nan 0.000 0.562 389 K N 4.106 124.541 120.400 0.058 0.000 2.185 389 K HA 0.621 4.942 4.320 0.001 0.000 0.269 389 K C -1.249 175.025 176.600 -0.543 0.000 0.987 389 K CA -0.354 55.666 56.287 -0.445 0.000 0.865 389 K CB 0.548 32.891 32.500 -0.261 0.000 1.090 389 K HN 0.752 nan 8.250 nan 0.000 0.450 390 M N 2.830 121.873 119.600 -0.929 0.000 2.618 390 M HA 0.469 4.950 4.480 0.001 0.000 0.281 390 M C -1.007 174.647 176.300 -1.077 0.000 1.267 390 M CA -0.932 53.734 55.300 -1.058 0.000 0.845 390 M CB 2.062 33.904 32.600 -1.262 0.000 1.732 390 M HN 0.886 nan 8.290 nan 0.000 0.461 391 C N -0.547 118.257 119.300 -0.827 0.000 3.332 391 C HA 0.876 5.337 4.460 0.001 0.000 0.329 391 C C -1.646 173.118 174.990 -0.377 0.000 1.434 391 C CA -1.090 57.611 59.018 -0.528 0.000 1.314 391 C CB 0.846 28.342 27.740 -0.407 0.000 1.664 391 C HN 0.948 nan 8.230 nan 0.000 0.457 392 L N 1.109 122.140 121.223 -0.321 0.000 2.319 392 L HA 0.781 5.122 4.340 0.001 0.000 0.267 392 L C -0.087 176.617 176.870 -0.278 0.000 1.011 392 L CA -0.607 54.131 54.840 -0.170 0.000 0.818 392 L CB 1.619 43.684 42.059 0.010 0.000 1.316 392 L HN 0.868 nan 8.230 nan 0.000 0.432 393 R N 1.890 122.341 120.500 -0.082 0.000 2.574 393 R HA 0.691 5.032 4.340 0.001 0.000 0.288 393 R C -1.831 174.591 176.300 0.203 0.000 1.004 393 R CA -0.496 55.501 56.100 -0.172 0.000 0.895 393 R CB 2.339 32.335 30.300 -0.507 0.000 1.191 393 R HN 0.688 nan 8.270 nan 0.000 0.444 394 I N 3.199 123.908 120.570 0.231 0.000 2.647 394 I HA 0.407 4.578 4.170 0.001 0.000 0.295 394 I C -1.672 174.546 176.117 0.169 0.000 1.078 394 I CA -0.987 60.475 61.300 0.270 0.000 1.048 394 I CB 1.859 39.987 38.000 0.213 0.000 1.239 394 I HN 0.690 nan 8.210 nan 0.000 0.421 395 Y N 6.988 127.385 120.300 0.161 0.000 2.402 395 Y HA 0.349 4.900 4.550 0.002 0.000 0.332 395 Y C 0.836 176.799 175.900 0.106 0.000 0.960 395 Y CA -0.590 57.592 58.100 0.135 0.000 1.228 395 Y CB 1.446 40.010 38.460 0.172 0.000 1.120 395 Y HN 0.484 nan 8.280 nan 0.000 0.491 396 L N 1.728 123.057 121.223 0.176 0.000 2.265 396 L HA -0.189 4.152 4.340 0.001 0.000 0.215 396 L C 1.292 178.247 176.870 0.142 0.000 1.117 396 L CA 1.375 56.299 54.840 0.140 0.000 0.782 396 L CB -0.032 42.057 42.059 0.049 0.000 0.914 396 L HN 0.589 nan 8.230 nan 0.000 0.441 397 N N -0.220 118.578 118.700 0.163 0.000 2.200 397 N HA 0.236 4.977 4.740 0.001 0.000 0.224 397 N C 0.054 175.661 175.510 0.162 0.000 1.179 397 N CA 0.600 53.732 53.050 0.136 0.000 0.877 397 N CB 0.853 39.398 38.487 0.096 0.000 1.072 397 N HN 0.219 nan 8.380 nan 0.000 0.519 398 G N 0.558 109.487 108.800 0.215 0.000 2.663 398 G HA2 -0.062 3.899 3.960 0.001 0.000 0.686 398 G HA3 -0.062 3.899 3.960 0.001 0.000 0.686 398 G C -1.471 173.432 174.900 0.004 0.000 1.246 398 G CA -0.416 44.770 45.100 0.143 0.000 0.795 398 G HN 0.425 nan 8.290 nan 0.000 0.627 399 D N -0.302 120.002 120.400 -0.160 0.000 2.732 399 D HA 0.748 5.389 4.640 0.001 0.000 0.229 399 D C 1.195 177.400 176.300 -0.159 0.000 1.152 399 D CA 1.441 55.199 54.000 -0.404 0.000 0.854 399 D CB 1.409 41.631 40.800 -0.963 0.000 1.590 399 D HN 1.949 nan 8.370 nan 0.000 0.468 400 G N 1.651 110.362 108.800 -0.148 0.000 2.685 400 G HA2 -0.427 3.534 3.960 0.001 0.000 0.329 400 G HA3 -0.427 3.534 3.960 0.001 0.000 0.329 400 G C 1.312 176.179 174.900 -0.055 0.000 1.271 400 G CA 1.769 46.821 45.100 -0.079 0.000 1.003 400 G HN 1.150 nan 8.290 nan 0.000 0.549 401 T N -1.262 113.263 114.554 -0.047 0.000 2.996 401 T HA 0.230 4.581 4.350 0.001 0.000 0.271 401 T C 2.012 176.647 174.700 -0.108 0.000 1.126 401 T CA 1.787 63.848 62.100 -0.066 0.000 1.103 401 T CB -0.236 68.593 68.868 -0.065 0.000 0.870 401 T HN 1.742 nan 8.240 nan 0.000 0.528 402 G N 0.194 108.934 108.800 -0.100 0.000 3.192 402 G HA2 0.438 4.399 3.960 0.001 0.000 0.239 402 G HA3 0.438 4.399 3.960 0.001 0.000 0.239 402 G C 0.649 175.552 174.900 0.005 0.000 1.084 402 G CA -0.293 44.740 45.100 -0.112 0.000 0.784 402 G HN 0.856 nan 8.290 nan 0.000 0.540 403 R N 0.580 121.076 120.500 -0.008 0.000 2.486 403 R HA 0.450 4.791 4.340 0.001 0.000 0.303 403 R C 1.620 177.952 176.300 0.053 0.000 0.958 403 R CA 0.713 56.825 56.100 0.021 0.000 1.077 403 R CB -1.039 29.261 30.300 -0.000 0.000 0.921 403 R HN 1.533 nan 8.270 nan 0.000 0.406 404 G N 0.854 109.699 108.800 0.075 0.000 2.245 404 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 404 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 404 G C 1.193 176.148 174.900 0.092 0.000 0.985 404 G CA 1.674 46.818 45.100 0.074 0.000 0.625 404 G HN 1.913 nan 8.290 nan 0.000 0.536 405 T N -4.222 110.418 114.554 0.143 0.000 2.987 405 T HA 0.386 4.737 4.350 0.001 0.000 0.248 405 T C 0.750 175.610 174.700 0.267 0.000 0.997 405 T CA 0.863 63.093 62.100 0.216 0.000 1.013 405 T CB 0.423 69.481 68.868 0.317 0.000 1.077 405 T HN 0.646 nan 8.240 nan 0.000 0.483 406 H N -0.247 118.843 119.070 0.032 0.000 2.907 406 H HA 0.609 5.166 4.556 0.001 0.000 0.361 406 H C -1.483 173.887 175.328 0.071 0.000 1.194 406 H CA -1.282 54.789 56.048 0.038 0.000 1.152 406 H CB 2.375 32.152 29.762 0.024 0.000 1.867 406 H HN 0.059 nan 8.280 nan 0.000 0.561 407 L N 1.544 122.900 121.223 0.222 0.000 2.281 407 L HA 0.230 4.571 4.340 0.001 0.000 0.285 407 L C -0.463 176.535 176.870 0.213 0.000 1.074 407 L CA 0.102 55.066 54.840 0.207 0.000 0.817 407 L CB 0.815 42.993 42.059 0.199 0.000 1.168 407 L HN 0.394 nan 8.230 nan 0.000 0.434 408 S N 6.442 122.239 115.700 0.161 0.000 2.442 408 S HA 0.565 5.036 4.470 0.001 0.000 0.297 408 S C -0.521 173.997 174.600 -0.136 0.000 1.131 408 S CA -0.504 57.680 58.200 -0.026 0.000 1.092 408 S CB 0.941 64.142 63.200 0.002 0.000 0.998 408 S HN 0.629 nan 8.310 nan 0.000 0.478 409 L N 4.485 125.457 121.223 -0.419 0.000 2.325 409 L HA 0.624 4.965 4.340 0.001 0.000 0.281 409 L C -1.668 174.886 176.870 -0.527 0.000 1.004 409 L CA -0.573 54.046 54.840 -0.368 0.000 0.823 409 L CB 0.687 42.415 42.059 -0.552 0.000 1.236 409 L HN 0.579 nan 8.230 nan 0.000 0.415 410 F N 3.320 123.320 119.950 0.083 0.000 2.579 410 F HA 0.459 4.987 4.527 0.001 0.000 0.324 410 F C -0.385 175.505 175.800 0.149 0.000 1.058 410 F CA -0.677 57.372 58.000 0.082 0.000 0.944 410 F CB 1.775 40.783 39.000 0.013 0.000 1.245 410 F HN 0.214 nan 8.300 nan 0.000 0.477 411 F N 1.635 121.716 119.950 0.218 0.000 2.469 411 F HA 0.783 5.311 4.527 0.001 0.000 0.332 411 F C -1.251 174.548 175.800 -0.002 0.000 1.103 411 F CA -1.008 57.088 58.000 0.159 0.000 0.979 411 F CB 1.266 40.515 39.000 0.415 0.000 1.137 411 F HN 0.130 nan 8.300 nan 0.000 0.463 412 V N 6.263 125.715 119.914 -0.771 0.000 2.531 412 V HA 0.383 4.504 4.120 0.001 0.000 0.301 412 V C -0.825 174.744 176.094 -0.874 0.000 1.034 412 V CA -0.957 60.954 62.300 -0.649 0.000 0.865 412 V CB 1.593 33.184 31.823 -0.386 0.000 0.995 412 V HN 0.594 nan 8.190 nan 0.000 0.424 413 V N 6.380 125.938 119.914 -0.593 0.000 2.406 413 V HA 0.428 4.549 4.120 0.001 0.000 0.272 413 V C 0.236 176.169 176.094 -0.268 0.000 1.043 413 V CA -0.085 61.953 62.300 -0.438 0.000 0.915 413 V CB 1.100 32.809 31.823 -0.190 0.000 0.988 413 V HN 0.811 nan 8.190 nan 0.000 0.466 414 M N 3.762 123.212 119.600 -0.250 0.000 2.528 414 M HA 0.465 4.946 4.480 0.001 0.000 0.318 414 M C 0.084 176.347 176.300 -0.062 0.000 1.195 414 M CA -0.663 54.534 55.300 -0.172 0.000 1.000 414 M CB 1.394 33.858 32.600 -0.226 0.000 1.615 414 M HN 0.433 nan 8.290 nan 0.000 0.469 415 K N 1.113 121.479 120.400 -0.056 0.000 2.402 415 K HA 0.293 4.614 4.320 0.001 0.000 0.285 415 K C -0.259 176.368 176.600 0.046 0.000 1.054 415 K CA -0.094 56.188 56.287 -0.008 0.000 1.001 415 K CB 0.286 32.764 32.500 -0.036 0.000 0.946 415 K HN 0.827 nan 8.250 nan 0.000 0.473 416 G N 3.758 112.636 108.800 0.131 0.000 2.434 416 G HA2 0.275 4.236 3.960 0.001 0.000 0.330 416 G HA3 0.275 4.236 3.960 0.001 0.000 0.330 416 G C -1.666 173.335 174.900 0.169 0.000 1.155 416 G CA -1.382 43.826 45.100 0.181 0.000 0.917 416 G HN 0.560 nan 8.290 nan 0.000 0.493 417 P HA -0.053 nan 4.420 nan 0.000 0.225 417 P C 0.328 177.709 177.300 0.135 0.000 1.148 417 P CA 0.776 63.959 63.100 0.138 0.000 0.779 417 P CB 0.471 32.257 31.700 0.142 0.000 0.780 418 N N -0.358 118.441 118.700 0.165 0.000 2.238 418 N HA 0.017 4.758 4.740 0.001 0.000 0.235 418 N C 0.601 176.205 175.510 0.156 0.000 1.209 418 N CA -0.176 52.955 53.050 0.136 0.000 0.879 418 N CB 0.111 38.682 38.487 0.141 0.000 1.136 418 N HN -0.028 nan 8.380 nan 0.000 0.517 419 D N 1.968 122.508 120.400 0.233 0.000 2.172 419 D HA -0.156 4.484 4.640 0.001 0.000 0.196 419 D C 1.824 178.378 176.300 0.424 0.000 0.999 419 D CA 0.974 55.230 54.000 0.426 0.000 0.856 419 D CB 0.013 41.054 40.800 0.401 0.000 0.934 419 D HN 0.304 nan 8.370 nan 0.000 0.453 420 A N 0.141 123.100 122.820 0.231 0.000 2.076 420 A HA -0.115 4.205 4.320 0.001 0.000 0.220 420 A C 2.211 179.888 177.584 0.155 0.000 1.160 420 A CA 0.868 53.014 52.037 0.182 0.000 0.653 420 A CB -0.486 18.572 19.000 0.097 0.000 0.801 420 A HN 0.285 nan 8.150 nan 0.000 0.455 421 L N -0.609 120.678 121.223 0.107 0.000 2.554 421 L HA 0.145 4.486 4.340 0.001 0.000 0.225 421 L C -0.162 176.687 176.870 -0.036 0.000 1.104 421 L CA -0.456 54.402 54.840 0.029 0.000 0.866 421 L CB -0.181 41.873 42.059 -0.008 0.000 1.047 421 L HN 0.178 nan 8.230 nan 0.000 0.468 422 L N 0.314 121.491 121.223 -0.078 0.000 2.416 422 L HA 0.440 4.781 4.340 0.001 0.000 0.262 422 L C 0.868 177.479 176.870 -0.431 0.000 1.093 422 L CA -0.043 54.565 54.840 -0.388 0.000 0.801 422 L CB 0.218 41.753 42.059 -0.874 0.000 1.191 422 L HN 0.002 nan 8.230 nan 0.000 0.459 423 R N 0.283 120.526 120.500 -0.428 0.000 2.390 423 R HA 0.481 4.822 4.340 0.001 0.000 0.291 423 R C -1.309 174.742 176.300 -0.415 0.000 1.070 423 R CA -0.300 55.652 56.100 -0.248 0.000 1.014 423 R CB -0.084 30.158 30.300 -0.096 0.000 1.007 423 R HN 0.644 nan 8.270 nan 0.000 0.466 424 W N 2.134 123.546 121.300 0.186 0.000 2.844 424 W HA 0.563 5.224 4.660 0.001 0.000 0.340 424 W C -1.580 175.022 176.519 0.139 0.000 1.093 424 W CA -1.806 55.662 57.345 0.205 0.000 1.212 424 W CB 1.660 31.233 29.460 0.189 0.000 1.422 424 W HN 0.667 nan 8.180 nan 0.000 0.515 425 P HA 0.155 nan 4.420 nan 0.000 0.274 425 P C -0.958 176.563 177.300 0.368 0.000 1.246 425 P CA -0.346 63.061 63.100 0.512 0.000 0.795 425 P CB 0.880 32.810 31.700 0.382 0.000 1.006 426 F N 1.961 122.115 119.950 0.340 0.000 2.578 426 F HA 0.104 4.632 4.527 0.001 0.000 0.381 426 F C 0.802 176.538 175.800 -0.106 0.000 1.069 426 F CA 0.247 58.221 58.000 -0.043 0.000 1.231 426 F CB 0.162 39.224 39.000 0.103 0.000 1.086 426 F HN 0.289 nan 8.300 nan 0.000 0.564 427 N N 3.603 121.869 118.700 -0.724 0.000 2.536 427 N HA 0.085 4.826 4.740 0.001 0.000 0.286 427 N C -1.403 173.745 175.510 -0.604 0.000 1.577 427 N CA -0.282 52.463 53.050 -0.508 0.000 0.883 427 N CB 0.109 38.438 38.487 -0.263 0.000 1.390 427 N HN 0.485 nan 8.380 nan 0.000 0.491 428 Q N 0.515 119.709 119.800 -1.009 0.000 2.230 428 Q HA 0.203 4.544 4.340 0.001 0.000 0.253 428 Q C -0.239 175.551 176.000 -0.351 0.000 0.919 428 Q CA -0.304 55.122 55.803 -0.629 0.000 0.908 428 Q CB 1.764 30.093 28.738 -0.682 0.000 1.245 428 Q HN 0.240 nan 8.270 nan 0.000 0.437 429 K N 0.858 121.092 120.400 -0.278 0.000 2.382 429 K HA 0.290 4.611 4.320 0.001 0.000 0.275 429 K C -0.946 175.415 176.600 -0.399 0.000 1.009 429 K CA -0.175 55.934 56.287 -0.297 0.000 0.970 429 K CB 0.576 32.955 32.500 -0.202 0.000 0.934 429 K HN 0.316 nan 8.250 nan 0.000 0.479 430 V N 3.489 122.971 119.914 -0.721 0.000 2.525 430 V HA 0.215 4.336 4.120 0.001 0.000 0.299 430 V C -0.670 175.057 176.094 -0.611 0.000 1.034 430 V CA -0.843 60.983 62.300 -0.790 0.000 0.863 430 V CB 1.979 32.981 31.823 -1.368 0.000 0.999 430 V HN 0.880 nan 8.190 nan 0.000 0.423 431 T N 6.665 121.054 114.554 -0.276 0.000 2.795 431 T HA 0.708 5.059 4.350 0.001 0.000 0.282 431 T C -0.399 174.279 174.700 -0.036 0.000 0.980 431 T CA -0.267 61.762 62.100 -0.117 0.000 1.012 431 T CB 0.873 69.712 68.868 -0.049 0.000 0.936 431 T HN 0.349 nan 8.240 nan 0.000 0.457 432 L N 3.840 125.091 121.223 0.047 0.000 2.362 432 L HA 0.705 5.046 4.340 0.001 0.000 0.271 432 L C -0.395 176.597 176.870 0.203 0.000 1.002 432 L CA -0.826 54.039 54.840 0.042 0.000 0.818 432 L CB 1.732 43.712 42.059 -0.131 0.000 1.298 432 L HN 0.463 nan 8.230 nan 0.000 0.420 433 M N 3.962 123.660 119.600 0.163 0.000 2.484 433 M HA 0.443 4.924 4.480 0.001 0.000 0.289 433 M C -1.511 174.946 176.300 0.262 0.000 1.206 433 M CA -0.662 54.815 55.300 0.295 0.000 0.892 433 M CB 3.102 35.771 32.600 0.115 0.000 1.712 433 M HN 0.284 nan 8.290 nan 0.000 0.462 434 L N 3.677 125.103 121.223 0.339 0.000 2.318 434 L HA 0.553 4.894 4.340 0.001 0.000 0.277 434 L C -1.368 175.662 176.870 0.266 0.000 1.008 434 L CA -0.275 54.711 54.840 0.244 0.000 0.846 434 L CB 0.799 42.969 42.059 0.186 0.000 1.220 434 L HN 0.650 nan 8.230 nan 0.000 0.423 435 L N 3.853 125.195 121.223 0.199 0.000 2.455 435 L HA 0.195 4.536 4.340 0.001 0.000 0.272 435 L C 0.192 177.319 176.870 0.429 0.000 1.174 435 L CA -0.191 54.748 54.840 0.164 0.000 0.869 435 L CB 0.316 42.335 42.059 -0.066 0.000 1.130 435 L HN 0.600 nan 8.230 nan 0.000 0.474 436 D N 3.144 123.931 120.400 0.646 0.000 2.343 436 D HA 0.024 4.665 4.640 0.001 0.000 0.255 436 D C 0.613 176.945 176.300 0.053 0.000 1.187 436 D CA 0.062 54.099 54.000 0.061 0.000 0.875 436 D CB 1.100 41.804 40.800 -0.160 0.000 1.136 436 D HN 0.466 nan 8.370 nan 0.000 0.469 437 Q N 2.778 122.548 119.800 -0.050 0.000 2.482 437 Q HA -0.042 4.299 4.340 0.001 0.000 0.209 437 Q C 0.614 176.572 176.000 -0.070 0.000 0.961 437 Q CA 0.197 55.981 55.803 -0.032 0.000 0.945 437 Q CB 0.120 28.859 28.738 0.002 0.000 1.012 437 Q HN 0.429 nan 8.270 nan 0.000 0.515 438 N N 0.807 119.434 118.700 -0.120 0.000 2.282 438 N HA -0.061 4.680 4.740 0.001 0.000 0.185 438 N C -0.041 175.396 175.510 -0.120 0.000 1.099 438 N CA 0.003 52.979 53.050 -0.123 0.000 0.878 438 N CB 0.368 38.757 38.487 -0.163 0.000 0.993 438 N HN 0.028 nan 8.380 nan 0.000 0.481 439 N N -0.845 117.781 118.700 -0.123 0.000 2.738 439 N HA -0.245 4.496 4.740 0.001 0.000 0.249 439 N C 0.292 175.651 175.510 -0.253 0.000 1.047 439 N CA 1.070 54.020 53.050 -0.166 0.000 0.707 439 N CB -1.072 37.383 38.487 -0.054 0.000 0.937 439 N HN 0.566 nan 8.380 nan 0.000 0.545 440 R N -0.744 119.580 120.500 -0.293 0.000 2.350 440 R HA 0.464 4.805 4.340 0.001 0.000 0.199 440 R C 1.087 177.246 176.300 -0.235 0.000 0.876 440 R CA 1.602 57.570 56.100 -0.220 0.000 1.062 440 R CB -0.186 30.021 30.300 -0.155 0.000 1.263 440 R HN 0.709 nan 8.270 nan 0.000 0.641 441 E N 2.031 122.073 120.200 -0.263 0.000 2.649 441 E HA 0.479 4.830 4.350 0.001 0.000 0.310 441 E C -1.373 175.228 176.600 0.002 0.000 1.036 441 E CA -0.764 55.556 56.400 -0.133 0.000 0.772 441 E CB -0.203 29.478 29.700 -0.032 0.000 1.513 441 E HN 0.544 nan 8.360 nan 0.000 0.384 442 H N -0.023 119.118 119.070 0.118 0.000 2.551 442 H HA 0.442 4.999 4.556 0.001 0.000 0.358 442 H C 0.415 175.826 175.328 0.138 0.000 1.151 442 H CA -0.734 55.430 56.048 0.193 0.000 1.374 442 H CB 1.753 31.588 29.762 0.122 0.000 1.473 442 H HN 0.350 nan 8.280 nan 0.000 0.574 443 V N 4.735 124.790 119.914 0.234 0.000 2.432 443 V HA 0.178 4.299 4.120 0.001 0.000 0.271 443 V C 0.653 176.768 176.094 0.035 0.000 1.046 443 V CA -0.156 62.116 62.300 -0.046 0.000 0.945 443 V CB 0.523 32.149 31.823 -0.328 0.000 0.992 443 V HN 0.540 nan 8.190 nan 0.000 0.471 444 I N 3.984 124.551 120.570 -0.006 0.000 2.730 444 I HA 0.731 4.902 4.170 0.001 0.000 0.298 444 I C -1.384 174.775 176.117 0.070 0.000 1.089 444 I CA -0.195 61.173 61.300 0.112 0.000 1.041 444 I CB 2.298 40.367 38.000 0.115 0.000 1.235 444 I HN 0.650 nan 8.210 nan 0.000 0.423 445 D N 4.335 124.877 120.400 0.237 0.000 2.665 445 D HA 0.839 5.480 4.640 0.001 0.000 0.287 445 D C -1.853 174.569 176.300 0.203 0.000 1.266 445 D CA -0.120 54.005 54.000 0.209 0.000 0.830 445 D CB 2.538 43.501 40.800 0.271 0.000 1.356 445 D HN 0.838 nan 8.370 nan 0.000 0.437 446 A N 0.107 123.014 122.820 0.146 0.000 2.608 446 A HA 0.715 5.036 4.320 0.001 0.000 0.292 446 A C -1.808 175.838 177.584 0.103 0.000 1.066 446 A CA -0.722 51.335 52.037 0.034 0.000 0.676 446 A CB 0.972 19.946 19.000 -0.044 0.000 1.277 446 A HN 0.570 nan 8.150 nan 0.000 0.413 447 F N -0.597 119.359 119.950 0.009 0.000 2.613 447 F HA 0.903 5.431 4.527 0.001 0.000 0.314 447 F C -0.485 175.288 175.800 -0.045 0.000 1.075 447 F CA -1.185 56.817 58.000 0.003 0.000 0.945 447 F CB 1.395 40.419 39.000 0.040 0.000 1.310 447 F HN 0.432 nan 8.300 nan 0.000 0.467 448 R N 2.010 122.670 120.500 0.267 0.000 2.338 448 R HA 0.457 4.798 4.340 0.001 0.000 0.317 448 R C -2.822 173.569 176.300 0.152 0.000 0.968 448 R CA -2.108 54.052 56.100 0.099 0.000 0.849 448 R CB 1.438 31.753 30.300 0.026 0.000 1.128 448 R HN 0.460 nan 8.270 nan 0.000 0.448 449 P HA -0.044 nan 4.420 nan 0.000 0.267 449 P C -0.443 176.662 177.300 -0.325 0.000 1.209 449 P CA 0.016 62.793 63.100 -0.538 0.000 0.763 449 P CB 0.470 31.534 31.700 -1.061 0.000 0.816 450 D N 3.505 123.861 120.400 -0.073 0.000 2.374 450 D HA -0.014 4.627 4.640 0.001 0.000 0.240 450 D C 1.153 177.548 176.300 0.160 0.000 1.229 450 D CA -0.185 53.869 54.000 0.090 0.000 0.895 450 D CB 0.619 41.528 40.800 0.182 0.000 1.046 450 D HN 0.080 nan 8.370 nan 0.000 0.498 451 V N 2.214 122.170 119.914 0.071 0.000 3.284 451 V HA -0.161 3.960 4.120 0.001 0.000 0.273 451 V C 1.817 178.018 176.094 0.177 0.000 1.178 451 V CA 1.809 64.192 62.300 0.138 0.000 1.177 451 V CB -1.706 30.162 31.823 0.075 0.000 0.793 451 V HN 0.644 nan 8.190 nan 0.000 0.536 452 T N -3.680 110.970 114.554 0.160 0.000 3.060 452 T HA 0.157 4.508 4.350 0.001 0.000 0.249 452 T C 0.927 175.709 174.700 0.137 0.000 1.079 452 T CA 0.620 62.795 62.100 0.125 0.000 1.013 452 T CB 0.086 69.005 68.868 0.086 0.000 0.975 452 T HN 0.473 nan 8.240 nan 0.000 0.518 453 S N 1.533 117.361 115.700 0.213 0.000 2.537 453 S HA 0.369 4.840 4.470 0.001 0.000 0.275 453 S C 1.511 176.174 174.600 0.106 0.000 1.272 453 S CA -0.155 58.138 58.200 0.155 0.000 1.050 453 S CB 1.020 64.340 63.200 0.200 0.000 0.961 453 S HN 0.524 nan 8.310 nan 0.000 0.496 454 S N 3.522 119.222 115.700 0.000 0.000 2.547 454 S HA -0.048 4.423 4.470 0.001 0.000 0.235 454 S C 1.684 176.202 174.600 -0.136 0.000 0.980 454 S CA 0.892 59.071 58.200 -0.035 0.000 0.941 454 S CB -0.367 62.801 63.200 -0.054 0.000 0.763 454 S HN 0.596 nan 8.310 nan 0.000 0.532 455 S N 1.087 116.601 115.700 -0.310 0.000 2.442 455 S HA 0.090 4.560 4.470 0.001 0.000 0.236 455 S C 0.595 174.780 174.600 -0.691 0.000 1.007 455 S CA 1.038 58.862 58.200 -0.628 0.000 0.965 455 S CB -0.410 62.173 63.200 -1.029 0.000 0.773 455 S HN 0.766 nan 8.310 nan 0.000 0.504 456 F N 0.645 120.681 119.950 0.143 0.000 2.661 456 F HA 0.334 4.862 4.527 0.001 0.000 0.306 456 F C 0.901 176.903 175.800 0.337 0.000 1.094 456 F CA -0.597 57.569 58.000 0.276 0.000 1.254 456 F CB 0.208 39.409 39.000 0.335 0.000 1.040 456 F HN -0.048 nan 8.300 nan 0.000 0.562 457 Q N 1.073 121.022 119.800 0.249 0.000 2.318 457 Q HA 0.207 4.548 4.340 0.001 0.000 0.222 457 Q C 0.322 176.225 176.000 -0.162 0.000 1.003 457 Q CA -0.672 55.221 55.803 0.149 0.000 0.936 457 Q CB 0.760 29.519 28.738 0.034 0.000 1.204 457 Q HN 0.261 nan 8.270 nan 0.000 0.524 458 R N 1.537 121.686 120.500 -0.586 0.000 2.502 458 R HA 0.081 4.422 4.340 0.001 0.000 0.292 458 R C -2.114 173.779 176.300 -0.678 0.000 0.998 458 R CA -1.013 54.234 56.100 -1.421 0.000 1.056 458 R CB -0.150 29.287 30.300 -1.438 0.000 0.939 458 R HN 0.234 nan 8.270 nan 0.000 0.411 459 P HA -0.075 nan 4.420 nan 0.000 0.264 459 P C -0.237 176.931 177.300 -0.220 0.000 1.193 459 P CA -0.108 62.823 63.100 -0.281 0.000 0.763 459 P CB 1.075 32.663 31.700 -0.187 0.000 0.810 460 V N 2.745 122.561 119.914 -0.162 0.000 2.806 460 V HA 0.028 4.149 4.120 0.001 0.000 0.239 460 V C 1.025 177.062 176.094 -0.095 0.000 1.113 460 V CA 1.012 63.239 62.300 -0.121 0.000 1.137 460 V CB -0.589 31.172 31.823 -0.105 0.000 0.865 460 V HN 0.501 nan 8.190 nan 0.000 0.482 461 N N 0.738 119.381 118.700 -0.095 0.000 2.366 461 N HA 0.029 4.770 4.740 0.001 0.000 0.277 461 N C 0.663 176.122 175.510 -0.086 0.000 1.275 461 N CA 0.042 53.042 53.050 -0.083 0.000 0.964 461 N CB 0.367 38.805 38.487 -0.081 0.000 1.167 461 N HN 0.104 nan 8.380 nan 0.000 0.568 462 D N -0.220 120.131 120.400 -0.081 0.000 2.219 462 D HA -0.005 4.636 4.640 0.001 0.000 0.205 462 D C -0.196 176.047 176.300 -0.096 0.000 0.970 462 D CA 1.510 55.460 54.000 -0.083 0.000 0.851 462 D CB 0.365 41.113 40.800 -0.087 0.000 0.943 462 D HN 0.333 nan 8.370 nan 0.000 0.488 463 M N -0.608 118.932 119.600 -0.101 0.000 2.569 463 M HA 0.285 4.766 4.480 0.001 0.000 0.279 463 M C -0.829 175.399 176.300 -0.120 0.000 1.253 463 M CA -0.978 54.254 55.300 -0.113 0.000 0.867 463 M CB 2.262 34.811 32.600 -0.085 0.000 1.727 463 M HN -0.347 nan 8.290 nan 0.000 0.467 464 N N 0.723 119.332 118.700 -0.151 0.000 2.476 464 N HA 0.580 5.320 4.740 0.001 0.000 0.276 464 N C -0.666 174.741 175.510 -0.171 0.000 1.204 464 N CA -0.489 52.462 53.050 -0.164 0.000 0.974 464 N CB 0.852 39.220 38.487 -0.200 0.000 1.204 464 N HN 0.557 nan 8.380 nan 0.000 0.543 465 I N 0.948 121.413 120.570 -0.175 0.000 2.872 465 I HA -0.011 4.160 4.170 0.001 0.000 0.291 465 I C 1.036 177.010 176.117 -0.239 0.000 1.216 465 I CA -0.082 61.110 61.300 -0.181 0.000 1.424 465 I CB 0.220 38.117 38.000 -0.171 0.000 1.351 465 I HN 0.413 nan 8.210 nan 0.000 0.592 466 A N 5.067 127.743 122.820 -0.241 0.000 2.322 466 A HA 0.584 4.905 4.320 0.001 0.000 0.269 466 A C -0.029 177.430 177.584 -0.208 0.000 1.094 466 A CA -0.197 51.701 52.037 -0.232 0.000 0.807 466 A CB 1.075 19.938 19.000 -0.228 0.000 1.047 466 A HN 0.674 nan 8.150 nan 0.000 0.487 467 S N -0.328 115.345 115.700 -0.045 0.000 2.564 467 S HA 0.843 5.314 4.470 0.001 0.000 0.274 467 S C -0.021 174.624 174.600 0.074 0.000 1.124 467 S CA 0.437 58.648 58.200 0.018 0.000 0.869 467 S CB 1.505 64.622 63.200 -0.139 0.000 1.105 467 S HN 2.321 nan 8.310 nan 0.000 0.472 468 G N 1.143 109.937 108.800 -0.010 0.000 2.600 468 G HA2 0.214 4.175 3.960 0.001 0.000 0.103 468 G HA3 0.214 4.175 3.960 0.001 0.000 0.103 468 G C -1.442 173.362 174.900 -0.160 0.000 1.090 468 G CA 0.230 45.176 45.100 -0.256 0.000 1.090 468 G HN 1.039 nan 8.290 nan 0.000 0.500 469 C N 3.109 122.264 119.300 -0.241 0.000 2.317 469 C HA 0.506 4.967 4.460 0.001 0.000 0.306 469 C C -0.702 174.116 174.990 -0.287 0.000 1.087 469 C CA -0.653 58.300 59.018 -0.108 0.000 1.529 469 C CB 1.205 29.051 27.740 0.177 0.000 1.880 469 C HN 0.562 nan 8.230 nan 0.000 0.417 470 P HA -0.095 nan 4.420 nan 0.000 0.218 470 P C 0.463 177.707 177.300 -0.094 0.000 1.149 470 P CA 1.291 64.287 63.100 -0.173 0.000 0.817 470 P CB 0.384 32.094 31.700 0.016 0.000 0.785 471 L N -1.173 120.009 121.223 -0.069 0.000 3.084 471 L HA 0.247 4.587 4.340 0.001 0.000 0.238 471 L C 1.651 178.614 176.870 0.155 0.000 1.327 471 L CA -0.580 54.212 54.840 -0.080 0.000 1.094 471 L CB -0.649 41.277 42.059 -0.221 0.000 1.477 471 L HN -0.195 nan 8.230 nan 0.000 0.514 472 F N 0.803 120.762 119.950 0.014 0.000 2.102 472 F HA -0.127 4.401 4.527 0.001 0.000 0.298 472 F C 0.940 176.767 175.800 0.045 0.000 1.105 472 F CA 0.565 58.574 58.000 0.016 0.000 1.239 472 F CB 0.253 39.234 39.000 -0.033 0.000 0.991 472 F HN 0.305 nan 8.300 nan 0.000 0.474 473 C N 1.033 120.357 119.300 0.039 0.000 2.811 473 C HA 0.473 4.934 4.460 0.001 0.000 0.352 473 C C -2.805 172.089 174.990 -0.158 0.000 1.098 473 C CA -1.775 57.145 59.018 -0.163 0.000 1.295 473 C CB 0.960 28.578 27.740 -0.202 0.000 1.758 473 C HN 0.071 nan 8.230 nan 0.000 0.488 474 P HA 0.099 nan 4.420 nan 0.000 0.268 474 P C 0.732 177.898 177.300 -0.223 0.000 1.204 474 P CA 0.124 62.902 63.100 -0.537 0.000 0.768 474 P CB 0.770 32.200 31.700 -0.450 0.000 0.842 475 V N 2.474 122.308 119.914 -0.134 0.000 2.469 475 V HA -0.257 3.864 4.120 0.001 0.000 0.251 475 V C 2.227 178.313 176.094 -0.014 0.000 1.064 475 V CA 2.626 64.915 62.300 -0.019 0.000 1.066 475 V CB -1.364 30.476 31.823 0.028 0.000 0.667 475 V HN 0.691 nan 8.190 nan 0.000 0.461 476 S N 0.192 115.863 115.700 -0.048 0.000 2.356 476 S HA -0.285 4.186 4.470 0.001 0.000 0.223 476 S C 1.908 176.502 174.600 -0.010 0.000 1.032 476 S CA 1.658 59.846 58.200 -0.020 0.000 1.005 476 S CB -0.382 62.797 63.200 -0.034 0.000 0.867 476 S HN 0.619 nan 8.310 nan 0.000 0.449 477 K N 1.387 121.757 120.400 -0.050 0.000 1.974 477 K HA -0.230 4.090 4.320 0.001 0.000 0.231 477 K C 1.524 178.148 176.600 0.039 0.000 1.035 477 K CA 1.974 58.245 56.287 -0.027 0.000 1.044 477 K CB -0.582 31.845 32.500 -0.121 0.000 0.738 477 K HN 0.629 nan 8.250 nan 0.000 0.447 478 M N -0.799 118.764 119.600 -0.062 0.000 1.747 478 M HA 0.255 4.736 4.480 0.001 0.000 0.133 478 M C 1.289 177.639 176.300 0.084 0.000 1.070 478 M CA 1.510 56.837 55.300 0.044 0.000 0.856 478 M CB -0.860 31.606 32.600 -0.223 0.000 0.861 478 M HN 0.628 nan 8.290 nan 0.000 0.451 479 E N -0.677 119.578 120.200 0.091 0.000 3.996 479 E HA -0.347 4.004 4.350 0.001 0.000 0.219 479 E C 1.939 178.653 176.600 0.189 0.000 1.257 479 E CA 3.627 60.168 56.400 0.235 0.000 2.137 479 E CB -2.626 27.238 29.700 0.273 0.000 1.853 479 E HN 1.751 nan 8.360 nan 0.000 0.288 480 A N 0.564 123.460 122.820 0.128 0.000 2.214 480 A HA 0.230 4.551 4.320 0.001 0.000 0.221 480 A C 2.165 179.798 177.584 0.082 0.000 1.167 480 A CA 4.584 56.676 52.037 0.091 0.000 0.670 480 A CB -1.116 17.920 19.000 0.059 0.000 0.797 480 A HN 2.473 nan 8.150 nan 0.000 0.477 481 K N -3.438 117.016 120.400 0.091 0.000 7.914 481 K HA 0.252 4.573 4.320 0.001 0.000 0.294 481 K C 0.372 177.009 176.600 0.063 0.000 1.555 481 K CA 0.840 57.166 56.287 0.065 0.000 0.945 481 K CB -1.139 31.387 32.500 0.043 0.000 0.710 481 K HN 1.060 nan 8.250 nan 0.000 0.510 482 N N -0.788 117.934 118.700 0.037 0.000 3.733 482 N HA -0.188 4.553 4.740 0.001 0.000 0.228 482 N C 0.464 175.924 175.510 -0.084 0.000 0.875 482 N CA 2.484 55.533 53.050 -0.002 0.000 0.959 482 N CB -1.009 37.542 38.487 0.107 0.000 0.790 482 N HN 1.686 nan 8.380 nan 0.000 0.647 483 S N -2.117 113.425 115.700 -0.263 0.000 2.583 483 S HA 0.282 4.753 4.470 0.001 0.000 0.239 483 S C 0.605 174.980 174.600 -0.376 0.000 0.966 483 S CA -0.318 57.703 58.200 -0.298 0.000 0.973 483 S CB -0.285 62.733 63.200 -0.304 0.000 0.794 483 S HN 0.522 nan 8.310 nan 0.000 0.463 484 Y N 0.949 121.227 120.300 -0.036 0.000 2.347 484 Y HA 0.303 4.853 4.550 0.001 0.000 0.294 484 Y C 0.921 176.749 175.900 -0.121 0.000 1.117 484 Y CA -0.142 57.929 58.100 -0.049 0.000 1.184 484 Y CB 0.157 38.579 38.460 -0.064 0.000 1.047 484 Y HN 0.159 nan 8.280 nan 0.000 0.546 485 V N 1.913 121.801 119.914 -0.044 0.000 2.383 485 V HA 0.426 4.547 4.120 0.001 0.000 0.275 485 V C -0.539 175.519 176.094 -0.059 0.000 1.036 485 V CA -0.604 61.596 62.300 -0.166 0.000 0.889 485 V CB 1.128 32.810 31.823 -0.236 0.000 0.985 485 V HN 0.079 nan 8.190 nan 0.000 0.459 486 R N 3.500 123.981 120.500 -0.032 0.000 2.538 486 R HA 0.435 4.776 4.340 0.001 0.000 0.292 486 R C -0.453 175.859 176.300 0.020 0.000 1.008 486 R CA -0.296 55.809 56.100 0.009 0.000 0.896 486 R CB 0.907 31.230 30.300 0.037 0.000 1.187 486 R HN 0.733 nan 8.270 nan 0.000 0.440 487 D N 3.556 123.970 120.400 0.024 0.000 2.686 487 D HA -0.237 4.404 4.640 0.001 0.000 0.235 487 D C -0.608 175.708 176.300 0.027 0.000 1.160 487 D CA 1.793 55.809 54.000 0.028 0.000 0.645 487 D CB -0.681 40.139 40.800 0.032 0.000 1.039 487 D HN 0.922 nan 8.370 nan 0.000 0.423 488 D N -1.777 118.648 120.400 0.042 0.000 2.723 488 D HA -0.199 4.442 4.640 0.001 0.000 0.236 488 D C -0.550 175.785 176.300 0.058 0.000 1.138 488 D CA 1.473 55.524 54.000 0.084 0.000 0.676 488 D CB -0.780 40.066 40.800 0.078 0.000 1.069 488 D HN 0.712 nan 8.370 nan 0.000 0.430 489 A N -0.327 122.468 122.820 -0.042 0.000 2.594 489 A HA 0.776 5.097 4.320 0.001 0.000 0.295 489 A C -0.417 176.997 177.584 -0.284 0.000 1.071 489 A CA -0.466 51.472 52.037 -0.165 0.000 0.685 489 A CB 1.309 20.178 19.000 -0.218 0.000 1.285 489 A HN 0.661 nan 8.150 nan 0.000 0.405 490 I N -2.568 117.755 120.570 -0.412 0.000 3.042 490 I HA 0.904 5.075 4.170 0.001 0.000 0.310 490 I C -1.679 174.177 176.117 -0.434 0.000 1.117 490 I CA -1.080 60.023 61.300 -0.328 0.000 1.003 490 I CB 2.228 39.993 38.000 -0.390 0.000 1.228 490 I HN 0.415 nan 8.210 nan 0.000 0.443 491 F N 4.276 124.159 119.950 -0.111 0.000 2.477 491 F HA 0.574 5.101 4.527 0.001 0.000 0.335 491 F C -0.281 175.483 175.800 -0.060 0.000 1.130 491 F CA -0.707 57.238 58.000 -0.092 0.000 0.948 491 F CB 1.798 40.755 39.000 -0.072 0.000 1.154 491 F HN 0.170 nan 8.300 nan 0.000 0.439 492 I N 3.539 124.173 120.570 0.106 0.000 2.359 492 I HA 0.350 4.521 4.170 0.001 0.000 0.294 492 I C -0.269 175.947 176.117 0.165 0.000 0.987 492 I CA -0.738 60.641 61.300 0.132 0.000 1.225 492 I CB 1.676 39.783 38.000 0.178 0.000 1.366 492 I HN 0.581 nan 8.210 nan 0.000 0.466 493 K N 4.744 125.207 120.400 0.105 0.000 2.316 493 K HA 0.828 5.149 4.320 0.001 0.000 0.251 493 K C -1.352 175.289 176.600 0.067 0.000 0.934 493 K CA -0.526 55.794 56.287 0.055 0.000 0.802 493 K CB 2.349 34.840 32.500 -0.015 0.000 1.171 493 K HN 0.744 nan 8.250 nan 0.000 0.426 494 A N 4.668 127.521 122.820 0.055 0.000 2.371 494 A HA 0.681 5.002 4.320 0.001 0.000 0.311 494 A C -1.122 176.486 177.584 0.039 0.000 1.068 494 A CA -0.830 51.251 52.037 0.074 0.000 0.744 494 A CB 0.724 19.826 19.000 0.170 0.000 1.239 494 A HN 0.708 nan 8.150 nan 0.000 0.435 495 I N 2.716 123.313 120.570 0.046 0.000 2.468 495 I HA 0.277 4.448 4.170 0.001 0.000 0.284 495 I C -0.864 175.277 176.117 0.040 0.000 1.038 495 I CA -0.777 60.551 61.300 0.047 0.000 1.083 495 I CB 1.998 40.007 38.000 0.015 0.000 1.223 495 I HN 0.305 nan 8.210 nan 0.000 0.443 496 V N 5.109 125.099 119.914 0.128 0.000 2.385 496 V HA 0.113 4.234 4.120 0.001 0.000 0.269 496 V C 0.417 176.544 176.094 0.055 0.000 1.043 496 V CA -0.449 61.912 62.300 0.101 0.000 0.906 496 V CB 1.274 33.269 31.823 0.287 0.000 0.995 496 V HN 0.685 nan 8.190 nan 0.000 0.467 497 D N 4.256 124.637 120.400 -0.033 0.000 2.458 497 D HA 0.061 4.702 4.640 0.001 0.000 0.243 497 D C 0.593 176.877 176.300 -0.027 0.000 1.146 497 D CA 0.069 54.045 54.000 -0.039 0.000 0.877 497 D CB 1.253 42.001 40.800 -0.087 0.000 1.176 497 D HN 0.496 nan 8.370 nan 0.000 0.461 498 L N 2.957 124.181 121.223 0.003 0.000 2.667 498 L HA 0.074 4.415 4.340 0.001 0.000 0.232 498 L C 0.960 177.824 176.870 -0.010 0.000 1.138 498 L CA -0.165 54.686 54.840 0.018 0.000 0.921 498 L CB 0.054 42.148 42.059 0.059 0.000 1.180 498 L HN 0.279 nan 8.230 nan 0.000 0.487 499 T N 1.118 115.651 114.554 -0.034 0.000 2.866 499 T HA 0.197 4.547 4.350 0.001 0.000 0.293 499 T C 1.273 175.943 174.700 -0.050 0.000 1.005 499 T CA 1.232 63.308 62.100 -0.039 0.000 1.162 499 T CB 0.705 69.543 68.868 -0.050 0.000 0.968 499 T HN 0.641 nan 8.240 nan 0.000 0.530 500 G N 2.454 111.234 108.800 -0.033 0.000 2.176 500 G HA2 -0.197 3.764 3.960 0.001 0.000 0.253 500 G HA3 -0.197 3.764 3.960 0.001 0.000 0.253 500 G C 0.065 174.951 174.900 -0.024 0.000 0.979 500 G CA -0.025 45.053 45.100 -0.036 0.000 0.641 500 G HN 0.638 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.219 121.223 -0.007 0.000 2.949 501 L HA 0.000 4.341 4.340 0.001 0.000 0.249 501 L CA 0.000 54.849 54.840 0.015 0.000 0.813 501 L CB 0.000 42.091 42.059 0.053 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502