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_F 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 0.000 177.590 177.584 0.010 0.000 1.274 334 A CA 0.000 52.041 52.037 0.007 0.000 0.836 334 A CB 0.000 19.004 19.000 0.007 0.000 0.831 335 M N 0.124 119.730 119.600 0.010 0.000 2.149 335 M HA 0.301 4.781 4.480 -0.000 0.000 0.261 335 M C 2.372 178.680 176.300 0.014 0.000 1.064 335 M CA 2.929 58.236 55.300 0.012 0.000 1.102 335 M CB -2.132 30.475 32.600 0.012 0.000 1.369 335 M HN 1.575 nan 8.290 nan 0.000 0.408 336 A N 0.977 123.805 122.820 0.013 0.000 1.855 336 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 336 A C 2.114 179.707 177.584 0.016 0.000 1.191 336 A CA 2.509 54.555 52.037 0.015 0.000 0.613 336 A CB -1.708 17.299 19.000 0.013 0.000 0.829 336 A HN 0.859 nan 8.150 nan 0.000 0.442 337 D N -0.511 119.897 120.400 0.012 0.000 2.178 337 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 337 D C 1.907 178.216 176.300 0.015 0.000 0.974 337 D CA 1.541 55.548 54.000 0.012 0.000 0.841 337 D CB -0.414 40.390 40.800 0.007 0.000 0.953 337 D HN 0.321 nan 8.370 nan 0.000 0.478 338 L N 0.603 121.835 121.223 0.016 0.000 2.093 338 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 338 L C 2.787 179.671 176.870 0.024 0.000 1.085 338 L CA 2.718 57.569 54.840 0.019 0.000 0.755 338 L CB -0.755 41.315 42.059 0.017 0.000 0.904 338 L HN 0.393 nan 8.230 nan 0.000 0.435 339 E N -0.924 119.290 120.200 0.024 0.000 2.106 339 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 339 E C 2.135 178.755 176.600 0.033 0.000 0.984 339 E CA 1.695 58.112 56.400 0.029 0.000 0.806 339 E CB -1.208 28.508 29.700 0.027 0.000 0.750 339 E HN 0.702 nan 8.360 nan 0.000 0.458 340 Q N -0.036 119.782 119.800 0.030 0.000 2.061 340 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 340 Q C 2.688 178.709 176.000 0.035 0.000 0.984 340 Q CA 3.645 59.467 55.803 0.032 0.000 0.846 340 Q CB -1.520 27.232 28.738 0.022 0.000 0.902 340 Q HN 0.899 nan 8.270 nan 0.000 0.421 341 K N 0.065 120.484 120.400 0.032 0.000 2.032 341 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 341 K C 2.490 179.120 176.600 0.050 0.000 1.048 341 K CA 1.648 57.957 56.287 0.037 0.000 0.927 341 K CB -1.300 31.220 32.500 0.033 0.000 0.712 341 K HN 0.560 nan 8.250 nan 0.000 0.441 342 V N 0.848 120.790 119.914 0.047 0.000 2.332 342 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 342 V C 2.554 178.686 176.094 0.063 0.000 1.055 342 V CA 1.678 64.009 62.300 0.053 0.000 1.038 342 V CB -0.503 31.346 31.823 0.044 0.000 0.651 342 V HN 0.438 nan 8.190 nan 0.000 0.450 343 L N 0.639 121.899 121.223 0.062 0.000 2.056 343 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 343 L C 2.894 179.817 176.870 0.087 0.000 1.078 343 L CA 2.390 57.274 54.840 0.073 0.000 0.749 343 L CB -1.379 40.722 42.059 0.070 0.000 0.901 343 L HN 0.511 nan 8.230 nan 0.000 0.433 344 E N -0.559 119.687 120.200 0.077 0.000 2.077 344 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 344 E C 2.089 178.756 176.600 0.111 0.000 0.989 344 E CA 1.865 58.314 56.400 0.082 0.000 0.800 344 E CB -0.749 28.983 29.700 0.053 0.000 0.746 344 E HN 0.531 nan 8.360 nan 0.000 0.452 345 M N -0.397 119.267 119.600 0.108 0.000 2.086 345 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 345 M C 2.556 178.939 176.300 0.138 0.000 1.067 345 M CA 2.100 57.478 55.300 0.130 0.000 1.116 345 M CB -0.249 32.413 32.600 0.103 0.000 1.348 345 M HN 0.508 nan 8.290 nan 0.000 0.407 346 E N 0.513 120.781 120.200 0.113 0.000 2.085 346 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 346 E C 1.845 178.522 176.600 0.128 0.000 0.994 346 E CA 1.501 57.966 56.400 0.108 0.000 0.801 346 E CB 0.040 29.793 29.700 0.088 0.000 0.743 346 E HN 0.498 nan 8.360 nan 0.000 0.453 347 A N 0.794 123.703 122.820 0.149 0.000 2.072 347 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 347 A C 1.275 179.025 177.584 0.276 0.000 1.156 347 A CA 0.555 52.708 52.037 0.193 0.000 0.701 347 A CB -0.296 18.841 19.000 0.229 0.000 0.816 347 A HN 0.347 nan 8.150 nan 0.000 0.458 348 S N 0.603 116.442 115.700 0.231 0.000 2.560 348 S HA 0.390 4.860 4.470 -0.000 0.000 0.284 348 S C 0.260 174.951 174.600 0.152 0.000 1.327 348 S CA 0.272 58.590 58.200 0.197 0.000 1.055 348 S CB 0.370 63.662 63.200 0.154 0.000 0.868 348 S HN 0.806 nan 8.310 nan 0.000 0.506 349 T N -0.812 113.797 114.554 0.092 0.000 2.907 349 T HA 0.628 4.977 4.350 -0.000 0.000 0.290 349 T C -0.990 173.647 174.700 -0.106 0.000 1.066 349 T CA -0.777 61.394 62.100 0.119 0.000 1.012 349 T CB 0.952 69.944 68.868 0.206 0.000 1.184 349 T HN 0.627 nan 8.240 nan 0.000 0.522 350 Y N 0.175 120.615 120.300 0.232 0.000 2.712 350 Y HA 0.292 4.842 4.550 -0.000 0.000 0.250 350 Y C 0.285 176.286 175.900 0.168 0.000 1.101 350 Y CA -0.964 57.257 58.100 0.202 0.000 1.118 350 Y CB 0.474 38.954 38.460 0.033 0.000 1.203 350 Y HN 0.814 nan 8.280 nan 0.000 0.587 351 D N -2.211 118.355 120.400 0.277 0.000 2.582 351 D HA 0.247 4.887 4.640 -0.000 0.000 0.246 351 D C 1.552 177.979 176.300 0.212 0.000 1.334 351 D CA 0.198 54.323 54.000 0.209 0.000 0.805 351 D CB 0.236 41.126 40.800 0.151 0.000 1.087 351 D HN 0.231 nan 8.370 nan 0.000 0.499 352 G N -0.186 108.792 108.800 0.297 0.000 2.155 352 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 352 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 352 G C -0.015 175.028 174.900 0.238 0.000 0.983 352 G CA 0.519 45.827 45.100 0.346 0.000 0.676 352 G HN 0.454 nan 8.290 nan 0.000 0.528 353 V N 0.239 120.231 119.914 0.130 0.000 2.448 353 V HA 0.791 4.911 4.120 -0.000 0.000 0.295 353 V C -0.483 175.568 176.094 -0.072 0.000 1.025 353 V CA -0.817 61.496 62.300 0.021 0.000 0.859 353 V CB 1.718 33.559 31.823 0.029 0.000 0.988 353 V HN 0.370 nan 8.190 nan 0.000 0.431 354 F N 5.422 125.107 119.950 -0.441 0.000 2.578 354 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 354 F C -0.824 174.830 175.800 -0.242 0.000 1.094 354 F CA -0.844 56.817 58.000 -0.566 0.000 0.923 354 F CB 1.718 39.819 39.000 -1.499 0.000 1.230 354 F HN 0.324 nan 8.300 nan 0.000 0.450 355 I N 5.023 125.165 120.570 -0.713 0.000 2.439 355 I HA 0.131 4.301 4.170 -0.000 0.000 0.283 355 I C -1.667 174.180 176.117 -0.449 0.000 1.023 355 I CA -0.576 60.519 61.300 -0.342 0.000 1.100 355 I CB 1.208 39.131 38.000 -0.128 0.000 1.238 355 I HN 0.567 nan 8.210 nan 0.000 0.445 356 W N 8.559 129.640 121.300 -0.365 0.000 2.361 356 W HA 0.393 5.053 4.660 -0.000 0.000 0.309 356 W C -0.466 175.978 176.519 -0.126 0.000 1.122 356 W CA -1.186 56.039 57.345 -0.201 0.000 1.208 356 W CB 0.955 30.492 29.460 0.129 0.000 1.246 356 W HN 0.306 nan 8.180 nan 0.000 0.490 357 K N 7.119 127.492 120.400 -0.044 0.000 2.274 357 K HA 0.490 4.810 4.320 -0.000 0.000 0.262 357 K C -1.037 175.271 176.600 -0.487 0.000 0.961 357 K CA -0.516 55.491 56.287 -0.466 0.000 0.833 357 K CB 0.686 32.945 32.500 -0.402 0.000 1.102 357 K HN 0.534 nan 8.250 nan 0.000 0.436 358 I N 3.512 123.721 120.570 -0.602 0.000 2.405 358 I HA 0.150 4.319 4.170 -0.000 0.000 0.280 358 I C -0.183 175.782 176.117 -0.253 0.000 1.027 358 I CA -0.518 60.511 61.300 -0.451 0.000 1.161 358 I CB 1.744 39.422 38.000 -0.536 0.000 1.300 358 I HN 0.543 nan 8.210 nan 0.000 0.463 359 S N 3.488 119.090 115.700 -0.163 0.000 2.645 359 S HA 0.175 4.644 4.470 -0.000 0.000 0.266 359 S C 0.091 174.677 174.600 -0.024 0.000 1.258 359 S CA -0.346 57.805 58.200 -0.082 0.000 0.990 359 S CB 0.540 63.706 63.200 -0.056 0.000 0.967 359 S HN 0.721 nan 8.310 nan 0.000 0.556 360 D N 0.019 120.423 120.400 0.007 0.000 2.708 360 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 360 D C 0.137 176.447 176.300 0.016 0.000 1.146 360 D CA 0.355 54.360 54.000 0.010 0.000 0.662 360 D CB -1.339 39.453 40.800 -0.014 0.000 1.059 360 D HN 0.453 nan 8.370 nan 0.000 0.428 361 F N 0.985 120.886 119.950 -0.081 0.000 2.043 361 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 361 F C 2.294 178.064 175.800 -0.051 0.000 1.121 361 F CA 2.451 60.402 58.000 -0.082 0.000 1.199 361 F CB -0.668 38.289 39.000 -0.072 0.000 0.968 361 F HN 0.162 nan 8.300 nan 0.000 0.478 362 A N 0.679 123.437 122.820 -0.103 0.000 1.869 362 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 362 A C 2.432 179.888 177.584 -0.213 0.000 1.203 362 A CA 2.472 54.403 52.037 -0.177 0.000 0.638 362 A CB -1.208 17.784 19.000 -0.013 0.000 0.831 362 A HN 0.543 nan 8.150 nan 0.000 0.450 363 R N -0.167 120.255 120.500 -0.130 0.000 2.082 363 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 363 R C 2.188 178.400 176.300 -0.147 0.000 1.136 363 R CA 2.111 58.147 56.100 -0.108 0.000 0.935 363 R CB -0.328 29.934 30.300 -0.063 0.000 0.842 363 R HN 0.555 nan 8.270 nan 0.000 0.430 364 K N -0.220 120.078 120.400 -0.169 0.000 2.209 364 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 364 K C 2.274 178.727 176.600 -0.246 0.000 1.048 364 K CA 0.806 56.990 56.287 -0.172 0.000 0.940 364 K CB -0.121 32.290 32.500 -0.148 0.000 0.729 364 K HN 0.073 nan 8.250 nan 0.000 0.451 365 R N 1.412 121.660 120.500 -0.420 0.000 2.090 365 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 365 R C 2.117 178.265 176.300 -0.254 0.000 1.110 365 R CA 1.545 57.352 56.100 -0.488 0.000 0.973 365 R CB -0.047 29.709 30.300 -0.906 0.000 0.869 365 R HN 0.172 nan 8.270 nan 0.000 0.440 366 Q N 1.022 120.699 119.800 -0.206 0.000 2.083 366 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 366 Q C 1.573 177.519 176.000 -0.089 0.000 0.969 366 Q CA 1.830 57.560 55.803 -0.122 0.000 0.838 366 Q CB -0.030 28.649 28.738 -0.099 0.000 0.900 366 Q HN 0.393 nan 8.270 nan 0.000 0.436 367 E N -0.366 119.779 120.200 -0.092 0.000 2.209 367 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 367 E C 1.670 178.236 176.600 -0.057 0.000 0.993 367 E CA 0.839 57.199 56.400 -0.066 0.000 0.819 367 E CB -0.136 29.524 29.700 -0.066 0.000 0.745 367 E HN 0.481 nan 8.360 nan 0.000 0.477 368 A N 0.719 123.498 122.820 -0.069 0.000 1.930 368 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 368 A C 2.452 180.027 177.584 -0.015 0.000 1.176 368 A CA 0.641 52.656 52.037 -0.036 0.000 0.632 368 A CB -0.303 18.674 19.000 -0.038 0.000 0.819 368 A HN 0.094 nan 8.150 nan 0.000 0.445 369 V N 0.053 119.947 119.914 -0.033 0.000 2.270 369 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 369 V C 3.004 179.088 176.094 -0.016 0.000 1.043 369 V CA 1.860 64.147 62.300 -0.022 0.000 1.014 369 V CB -1.220 30.583 31.823 -0.034 0.000 0.645 369 V HN 0.564 nan 8.190 nan 0.000 0.447 370 A N -0.541 122.265 122.820 -0.023 0.000 2.125 370 A HA 0.138 4.457 4.320 -0.000 0.000 0.219 370 A C 2.161 179.739 177.584 -0.011 0.000 1.156 370 A CA 1.632 53.658 52.037 -0.018 0.000 0.671 370 A CB -0.823 18.163 19.000 -0.023 0.000 0.794 370 A HN 1.341 nan 8.150 nan 0.000 0.459 371 G N -1.577 107.218 108.800 -0.007 0.000 2.176 371 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.253 371 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.253 371 G C 1.024 175.920 174.900 -0.006 0.000 0.979 371 G CA 0.832 45.933 45.100 0.001 0.000 0.641 371 G HN 0.559 nan 8.290 nan 0.000 0.530 372 R N -0.205 120.286 120.500 -0.015 0.000 2.073 372 R HA 0.232 4.572 4.340 -0.000 0.000 0.234 372 R C 1.176 177.461 176.300 -0.024 0.000 1.134 372 R CA 1.603 57.692 56.100 -0.018 0.000 0.952 372 R CB -0.013 30.274 30.300 -0.022 0.000 0.850 372 R HN 0.505 nan 8.270 nan 0.000 0.433 373 I N 1.219 121.769 120.570 -0.034 0.000 2.796 373 I HA 0.151 4.321 4.170 -0.000 0.000 0.279 373 I C -1.838 174.239 176.117 -0.067 0.000 1.289 373 I CA -1.463 59.806 61.300 -0.051 0.000 1.021 373 I CB 2.164 40.132 38.000 -0.053 0.000 1.414 373 I HN 0.003 nan 8.210 nan 0.000 0.562 374 P HA -0.080 nan 4.420 nan 0.000 0.217 374 P C 0.542 177.717 177.300 -0.209 0.000 1.150 374 P CA 1.027 64.114 63.100 -0.021 0.000 0.832 374 P CB 0.707 32.456 31.700 0.082 0.000 0.787 375 A N -0.552 122.027 122.820 -0.401 0.000 2.423 375 A HA 0.742 5.062 4.320 -0.000 0.000 0.304 375 A C -0.779 176.541 177.584 -0.440 0.000 1.104 375 A CA -0.768 50.846 52.037 -0.705 0.000 0.757 375 A CB 1.295 19.594 19.000 -1.169 0.000 1.313 375 A HN -0.017 nan 8.150 nan 0.000 0.423 376 I N 0.900 121.257 120.570 -0.355 0.000 2.534 376 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 376 I C -1.282 174.835 176.117 -0.000 0.000 1.077 376 I CA -0.114 61.129 61.300 -0.096 0.000 1.051 376 I CB 1.799 39.867 38.000 0.113 0.000 1.234 376 I HN 0.616 nan 8.210 nan 0.000 0.425 377 F N 3.765 123.771 119.950 0.094 0.000 2.384 377 F HA 0.310 4.837 4.527 -0.000 0.000 0.338 377 F C 1.117 176.819 175.800 -0.163 0.000 1.103 377 F CA -0.201 57.764 58.000 -0.060 0.000 1.157 377 F CB 1.560 40.495 39.000 -0.109 0.000 1.167 377 F HN 0.460 nan 8.300 nan 0.000 0.529 378 S N 2.719 118.150 115.700 -0.448 0.000 2.687 378 S HA 0.637 5.107 4.470 -0.000 0.000 0.283 378 S C -2.794 171.553 174.600 -0.421 0.000 1.170 378 S CA -1.642 55.950 58.200 -1.014 0.000 1.008 378 S CB 1.506 63.599 63.200 -1.846 0.000 1.026 378 S HN 0.223 nan 8.310 nan 0.000 0.541 379 P HA 0.356 nan 4.420 nan 0.000 0.272 379 P C -0.617 176.502 177.300 -0.302 0.000 1.230 379 P CA -0.296 62.740 63.100 -0.106 0.000 0.788 379 P CB 0.262 32.033 31.700 0.118 0.000 0.949 380 A N 1.949 124.589 122.820 -0.299 0.000 2.346 380 A HA 0.634 4.954 4.320 -0.000 0.000 0.252 380 A C -0.271 177.044 177.584 -0.449 0.000 1.089 380 A CA 0.155 51.889 52.037 -0.504 0.000 0.797 380 A CB -0.510 18.189 19.000 -0.502 0.000 1.047 380 A HN 0.585 nan 8.150 nan 0.000 0.494 381 F N -2.156 117.284 119.950 -0.851 0.000 2.745 381 F HA 0.816 5.343 4.527 -0.000 0.000 0.316 381 F C -1.589 173.714 175.800 -0.829 0.000 1.155 381 F CA -1.414 56.190 58.000 -0.660 0.000 0.937 381 F CB 0.985 39.703 39.000 -0.469 0.000 1.361 381 F HN 0.479 nan 8.300 nan 0.000 0.472 382 Y N -0.959 119.302 120.300 -0.065 0.000 2.634 382 Y HA 0.487 5.036 4.550 -0.000 0.000 0.340 382 Y C 1.180 177.190 175.900 0.184 0.000 1.058 382 Y CA -0.617 57.470 58.100 -0.022 0.000 1.081 382 Y CB 1.738 40.170 38.460 -0.047 0.000 1.295 382 Y HN 0.760 nan 8.280 nan 0.000 0.487 383 T N -3.089 111.702 114.554 0.396 0.000 3.014 383 T HA 0.237 4.587 4.350 -0.000 0.000 0.263 383 T C 0.349 175.221 174.700 0.286 0.000 1.078 383 T CA 0.834 63.145 62.100 0.352 0.000 1.135 383 T CB -0.237 68.871 68.868 0.400 0.000 0.895 383 T HN 0.616 nan 8.240 nan 0.000 0.480 384 S N -0.823 115.054 115.700 0.295 0.000 2.611 384 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 384 S C 0.261 174.980 174.600 0.199 0.000 1.156 384 S CA -0.994 57.333 58.200 0.211 0.000 0.817 384 S CB 2.024 65.297 63.200 0.122 0.000 1.122 384 S HN 0.005 nan 8.310 nan 0.000 0.466 385 R N 0.089 120.577 120.500 -0.021 0.000 2.154 385 R HA -0.019 4.321 4.340 -0.000 0.000 0.248 385 R C 0.248 176.145 176.300 -0.671 0.000 1.155 385 R CA 2.008 57.825 56.100 -0.471 0.000 0.979 385 R CB -0.721 29.179 30.300 -0.666 0.000 0.869 385 R HN 0.787 nan 8.270 nan 0.000 0.452 386 Y N -1.580 118.709 120.300 -0.018 0.000 2.698 386 Y HA 0.422 4.971 4.550 -0.000 0.000 0.261 386 Y C 0.893 176.789 175.900 -0.008 0.000 1.104 386 Y CA -0.394 57.688 58.100 -0.029 0.000 1.145 386 Y CB 0.822 39.251 38.460 -0.051 0.000 1.191 386 Y HN 0.109 nan 8.280 nan 0.000 0.564 387 G N -0.694 108.187 108.800 0.134 0.000 2.574 387 G HA2 0.207 4.166 3.960 -0.000 0.000 0.248 387 G HA3 0.207 4.166 3.960 -0.000 0.000 0.248 387 G C -0.980 173.996 174.900 0.127 0.000 1.422 387 G CA -0.523 44.609 45.100 0.053 0.000 1.051 387 G HN 0.157 nan 8.290 nan 0.000 0.560 388 Y N -0.081 120.349 120.300 0.218 0.000 2.411 388 Y HA 0.279 4.829 4.550 -0.000 0.000 0.333 388 Y C 0.948 176.890 175.900 0.069 0.000 1.186 388 Y CA 0.178 58.385 58.100 0.178 0.000 1.381 388 Y CB 0.841 39.423 38.460 0.203 0.000 1.273 388 Y HN 0.222 nan 8.280 nan 0.000 0.546 389 K N 4.508 124.965 120.400 0.094 0.000 2.234 389 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 389 K C -1.234 175.020 176.600 -0.578 0.000 1.038 389 K CA -0.239 55.774 56.287 -0.457 0.000 0.888 389 K CB 0.402 32.763 32.500 -0.233 0.000 1.091 389 K HN 0.748 nan 8.250 nan 0.000 0.467 390 M N 2.887 121.910 119.600 -0.963 0.000 2.719 390 M HA 0.527 5.007 4.480 -0.000 0.000 0.291 390 M C -0.789 174.769 176.300 -1.237 0.000 1.264 390 M CA -0.917 53.715 55.300 -1.113 0.000 0.811 390 M CB 2.021 33.883 32.600 -1.231 0.000 1.756 390 M HN 0.894 nan 8.290 nan 0.000 0.464 391 C N -0.867 117.835 119.300 -0.996 0.000 3.284 391 C HA 0.830 5.290 4.460 -0.000 0.000 0.348 391 C C -1.779 172.979 174.990 -0.386 0.000 1.448 391 C CA -1.149 57.468 59.018 -0.669 0.000 1.223 391 C CB 0.699 28.119 27.740 -0.534 0.000 1.588 391 C HN 0.936 nan 8.230 nan 0.000 0.451 392 L N 0.868 121.935 121.223 -0.260 0.000 2.301 392 L HA 0.790 5.130 4.340 -0.000 0.000 0.264 392 L C -0.223 176.636 176.870 -0.019 0.000 1.016 392 L CA -0.625 54.175 54.840 -0.067 0.000 0.821 392 L CB 1.751 43.822 42.059 0.020 0.000 1.346 392 L HN 0.878 nan 8.230 nan 0.000 0.429 393 R N 1.560 122.156 120.500 0.160 0.000 2.538 393 R HA 0.647 4.987 4.340 -0.000 0.000 0.292 393 R C -1.796 174.675 176.300 0.284 0.000 1.008 393 R CA -0.421 55.742 56.100 0.105 0.000 0.896 393 R CB 2.143 32.439 30.300 -0.008 0.000 1.187 393 R HN 0.660 nan 8.270 nan 0.000 0.440 394 I N 3.639 124.353 120.570 0.239 0.000 2.608 394 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 394 I C -1.520 174.631 176.117 0.056 0.000 1.049 394 I CA -1.032 60.431 61.300 0.271 0.000 1.063 394 I CB 1.639 39.816 38.000 0.294 0.000 1.248 394 I HN 0.713 nan 8.210 nan 0.000 0.424 395 Y N 7.033 127.438 120.300 0.176 0.000 2.478 395 Y HA 0.327 4.877 4.550 -0.000 0.000 0.329 395 Y C 0.839 176.802 175.900 0.105 0.000 0.967 395 Y CA -0.575 57.596 58.100 0.117 0.000 1.255 395 Y CB 1.309 39.859 38.460 0.150 0.000 1.103 395 Y HN 0.480 nan 8.280 nan 0.000 0.497 396 L N 1.759 123.073 121.223 0.150 0.000 2.549 396 L HA -0.178 4.162 4.340 -0.000 0.000 0.230 396 L C 1.015 177.955 176.870 0.116 0.000 1.162 396 L CA 1.325 56.234 54.840 0.115 0.000 0.834 396 L CB -0.064 41.986 42.059 -0.016 0.000 0.947 396 L HN 0.604 nan 8.230 nan 0.000 0.452 397 N N -0.099 118.689 118.700 0.146 0.000 2.377 397 N HA 0.252 4.992 4.740 -0.000 0.000 0.259 397 N C -0.040 175.551 175.510 0.134 0.000 1.332 397 N CA 0.567 53.683 53.050 0.110 0.000 0.877 397 N CB 0.803 39.325 38.487 0.059 0.000 1.299 397 N HN 0.188 nan 8.380 nan 0.000 0.501 398 G N 0.880 109.799 108.800 0.198 0.000 2.716 398 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.686 398 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.686 398 G C -1.207 173.671 174.900 -0.035 0.000 1.337 398 G CA -0.287 44.895 45.100 0.136 0.000 0.829 398 G HN 0.473 nan 8.290 nan 0.000 0.599 399 D N -0.115 120.178 120.400 -0.178 0.000 2.732 399 D HA 0.744 5.384 4.640 -0.000 0.000 0.229 399 D C 1.113 177.329 176.300 -0.140 0.000 1.152 399 D CA 1.483 55.217 54.000 -0.444 0.000 0.854 399 D CB 1.356 41.554 40.800 -1.003 0.000 1.590 399 D HN 1.961 nan 8.370 nan 0.000 0.468 400 G N 1.487 110.211 108.800 -0.126 0.000 2.634 400 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.309 400 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.309 400 G C 1.279 176.177 174.900 -0.003 0.000 1.265 400 G CA 1.444 46.519 45.100 -0.041 0.000 0.998 400 G HN 1.179 nan 8.290 nan 0.000 0.551 401 T N -1.313 113.253 114.554 0.020 0.000 3.052 401 T HA 0.201 4.551 4.350 -0.000 0.000 0.270 401 T C 2.052 176.800 174.700 0.081 0.000 1.147 401 T CA 1.808 63.931 62.100 0.039 0.000 1.089 401 T CB -0.335 68.553 68.868 0.033 0.000 0.875 401 T HN 1.796 nan 8.240 nan 0.000 0.541 402 G N 0.243 109.094 108.800 0.084 0.000 3.159 402 G HA2 0.425 4.385 3.960 -0.000 0.000 0.232 402 G HA3 0.425 4.385 3.960 -0.000 0.000 0.232 402 G C 0.770 175.734 174.900 0.106 0.000 1.116 402 G CA -0.132 45.070 45.100 0.170 0.000 0.767 402 G HN 0.897 nan 8.290 nan 0.000 0.547 403 R N 0.367 120.891 120.500 0.039 0.000 2.619 403 R HA 0.399 4.739 4.340 -0.000 0.000 0.268 403 R C 1.816 178.126 176.300 0.016 0.000 0.990 403 R CA 0.833 56.943 56.100 0.017 0.000 1.092 403 R CB -1.086 29.210 30.300 -0.007 0.000 0.935 403 R HN 1.532 nan 8.270 nan 0.000 0.415 404 G N 0.260 109.070 108.800 0.017 0.000 2.343 404 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.264 404 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.264 404 G C 1.285 176.167 174.900 -0.030 0.000 0.989 404 G CA 2.168 47.267 45.100 -0.002 0.000 0.627 404 G HN 1.975 nan 8.290 nan 0.000 0.549 405 T N -4.774 109.747 114.554 -0.057 0.000 3.019 405 T HA 0.358 4.708 4.350 -0.000 0.000 0.247 405 T C 0.888 175.425 174.700 -0.272 0.000 0.992 405 T CA 0.760 62.751 62.100 -0.181 0.000 1.036 405 T CB 0.481 69.187 68.868 -0.271 0.000 1.063 405 T HN 0.461 nan 8.240 nan 0.000 0.476 406 H N 0.185 119.274 119.070 0.032 0.000 2.651 406 H HA 0.586 5.142 4.556 -0.000 0.000 0.353 406 H C -0.870 174.510 175.328 0.088 0.000 1.178 406 H CA -1.122 54.953 56.048 0.046 0.000 1.224 406 H CB 2.063 31.848 29.762 0.038 0.000 1.702 406 H HN 0.178 nan 8.280 nan 0.000 0.550 407 L N 1.229 122.621 121.223 0.281 0.000 2.275 407 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 407 L C -0.530 176.510 176.870 0.283 0.000 1.046 407 L CA -0.271 54.726 54.840 0.262 0.000 0.805 407 L CB 0.543 42.759 42.059 0.261 0.000 1.193 407 L HN 0.379 nan 8.230 nan 0.000 0.426 408 S N 6.495 122.365 115.700 0.283 0.000 2.437 408 S HA 0.528 4.998 4.470 -0.000 0.000 0.305 408 S C -0.551 174.174 174.600 0.208 0.000 1.109 408 S CA -0.516 57.812 58.200 0.213 0.000 1.099 408 S CB 1.398 64.762 63.200 0.273 0.000 1.004 408 S HN 0.558 nan 8.310 nan 0.000 0.475 409 L N 4.346 125.500 121.223 -0.116 0.000 2.325 409 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 409 L C -1.745 174.927 176.870 -0.330 0.000 1.004 409 L CA -0.571 54.179 54.840 -0.150 0.000 0.823 409 L CB 0.781 42.521 42.059 -0.531 0.000 1.236 409 L HN 0.569 nan 8.230 nan 0.000 0.415 410 F N 3.298 123.333 119.950 0.143 0.000 2.579 410 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 410 F C -0.248 175.689 175.800 0.229 0.000 1.058 410 F CA -0.643 57.455 58.000 0.164 0.000 0.944 410 F CB 1.725 40.804 39.000 0.133 0.000 1.245 410 F HN 0.213 nan 8.300 nan 0.000 0.477 411 F N 1.727 121.854 119.950 0.295 0.000 2.425 411 F HA 0.776 5.303 4.527 -0.000 0.000 0.331 411 F C -1.041 174.806 175.800 0.077 0.000 1.085 411 F CA -1.132 56.994 58.000 0.210 0.000 1.028 411 F CB 1.183 40.418 39.000 0.393 0.000 1.177 411 F HN 0.114 nan 8.300 nan 0.000 0.487 412 V N 5.974 125.414 119.914 -0.791 0.000 2.525 412 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 412 V C -0.879 174.631 176.094 -0.974 0.000 1.034 412 V CA -0.976 60.920 62.300 -0.673 0.000 0.863 412 V CB 1.475 33.072 31.823 -0.376 0.000 0.999 412 V HN 0.600 nan 8.190 nan 0.000 0.423 413 V N 6.294 125.765 119.914 -0.739 0.000 2.385 413 V HA 0.418 4.538 4.120 -0.000 0.000 0.269 413 V C 0.281 176.141 176.094 -0.390 0.000 1.043 413 V CA 0.002 61.943 62.300 -0.599 0.000 0.906 413 V CB 1.114 32.706 31.823 -0.385 0.000 0.995 413 V HN 0.812 nan 8.190 nan 0.000 0.467 414 M N 3.671 123.054 119.600 -0.361 0.000 2.573 414 M HA 0.447 4.927 4.480 -0.000 0.000 0.309 414 M C 0.188 176.411 176.300 -0.129 0.000 1.202 414 M CA -0.660 54.476 55.300 -0.273 0.000 0.975 414 M CB 1.330 33.729 32.600 -0.335 0.000 1.600 414 M HN 0.444 nan 8.290 nan 0.000 0.479 415 K N 0.985 121.314 120.400 -0.118 0.000 2.378 415 K HA 0.267 4.587 4.320 -0.000 0.000 0.288 415 K C -0.274 176.340 176.600 0.024 0.000 1.057 415 K CA -0.131 56.128 56.287 -0.046 0.000 0.971 415 K CB 0.271 32.728 32.500 -0.072 0.000 0.975 415 K HN 0.807 nan 8.250 nan 0.000 0.475 416 G N 3.994 112.874 108.800 0.133 0.000 2.412 416 G HA2 0.236 4.196 3.960 -0.000 0.000 0.318 416 G HA3 0.236 4.196 3.960 -0.000 0.000 0.318 416 G C -1.566 173.433 174.900 0.165 0.000 1.146 416 G CA -1.387 43.825 45.100 0.187 0.000 0.882 416 G HN 0.572 nan 8.290 nan 0.000 0.501 417 P HA -0.053 nan 4.420 nan 0.000 0.226 417 P C 0.287 177.660 177.300 0.122 0.000 1.153 417 P CA 0.730 63.905 63.100 0.125 0.000 0.777 417 P CB 0.479 32.256 31.700 0.128 0.000 0.794 418 N N -0.145 118.648 118.700 0.155 0.000 2.282 418 N HA 0.027 4.766 4.740 -0.000 0.000 0.240 418 N C 0.594 176.197 175.510 0.156 0.000 1.182 418 N CA -0.180 52.945 53.050 0.125 0.000 0.874 418 N CB 0.106 38.667 38.487 0.123 0.000 1.126 418 N HN 0.001 nan 8.380 nan 0.000 0.516 419 D N 1.718 122.264 120.400 0.244 0.000 2.158 419 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 419 D C 1.834 178.400 176.300 0.445 0.000 0.995 419 D CA 0.865 55.140 54.000 0.457 0.000 0.846 419 D CB 0.096 41.171 40.800 0.458 0.000 0.941 419 D HN 0.296 nan 8.370 nan 0.000 0.456 420 A N 0.461 123.428 122.820 0.245 0.000 2.024 420 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 420 A C 2.288 179.959 177.584 0.145 0.000 1.164 420 A CA 0.900 53.050 52.037 0.189 0.000 0.643 420 A CB -0.560 18.500 19.000 0.100 0.000 0.806 420 A HN 0.260 nan 8.150 nan 0.000 0.451 421 L N -1.091 120.184 121.223 0.087 0.000 2.446 421 L HA 0.116 4.456 4.340 -0.000 0.000 0.219 421 L C -0.135 176.705 176.870 -0.050 0.000 1.116 421 L CA -0.356 54.492 54.840 0.013 0.000 0.844 421 L CB -0.285 41.761 42.059 -0.021 0.000 0.970 421 L HN 0.197 nan 8.230 nan 0.000 0.457 422 L N 0.181 121.344 121.223 -0.099 0.000 2.421 422 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 422 L C 0.884 177.518 176.870 -0.393 0.000 1.122 422 L CA 0.187 54.806 54.840 -0.368 0.000 0.804 422 L CB 0.312 41.909 42.059 -0.769 0.000 1.150 422 L HN 0.008 nan 8.230 nan 0.000 0.457 423 R N 0.622 120.905 120.500 -0.362 0.000 2.490 423 R HA 0.547 4.887 4.340 -0.000 0.000 0.278 423 R C -1.331 174.753 176.300 -0.361 0.000 1.069 423 R CA -0.277 55.702 56.100 -0.203 0.000 1.080 423 R CB -0.036 30.218 30.300 -0.077 0.000 1.030 423 R HN 0.664 nan 8.270 nan 0.000 0.491 424 W N 1.376 122.784 121.300 0.180 0.000 3.033 424 W HA 0.553 5.213 4.660 -0.000 0.000 0.336 424 W C -1.672 174.926 176.519 0.131 0.000 1.173 424 W CA -1.737 55.724 57.345 0.193 0.000 1.185 424 W CB 1.656 31.225 29.460 0.181 0.000 1.425 424 W HN 0.687 nan 8.180 nan 0.000 0.536 425 P HA 0.130 nan 4.420 nan 0.000 0.274 425 P C -0.750 176.801 177.300 0.418 0.000 1.237 425 P CA -0.285 63.132 63.100 0.529 0.000 0.793 425 P CB 0.796 32.721 31.700 0.376 0.000 0.977 426 F N 2.084 122.287 119.950 0.421 0.000 2.623 426 F HA 0.021 4.548 4.527 -0.000 0.000 0.383 426 F C 0.694 176.473 175.800 -0.036 0.000 1.077 426 F CA 0.577 58.598 58.000 0.034 0.000 1.268 426 F CB -0.020 39.127 39.000 0.246 0.000 1.053 426 F HN 0.340 nan 8.300 nan 0.000 0.571 427 N N 4.014 122.256 118.700 -0.763 0.000 2.646 427 N HA 0.137 4.876 4.740 -0.000 0.000 0.296 427 N C -1.820 173.295 175.510 -0.658 0.000 1.886 427 N CA -0.332 52.392 53.050 -0.542 0.000 0.855 427 N CB 0.135 38.465 38.487 -0.262 0.000 1.336 427 N HN 0.474 nan 8.380 nan 0.000 0.496 428 Q N 0.501 119.692 119.800 -1.014 0.000 2.340 428 Q HA 0.241 4.581 4.340 -0.000 0.000 0.268 428 Q C -0.528 175.232 176.000 -0.401 0.000 1.031 428 Q CA -0.579 54.839 55.803 -0.643 0.000 0.804 428 Q CB 2.321 30.652 28.738 -0.679 0.000 1.286 428 Q HN 0.284 nan 8.270 nan 0.000 0.448 429 K N 1.321 121.540 120.400 -0.302 0.000 2.485 429 K HA 0.206 4.526 4.320 -0.000 0.000 0.277 429 K C -0.823 175.535 176.600 -0.403 0.000 0.990 429 K CA 0.014 56.109 56.287 -0.320 0.000 0.994 429 K CB 0.527 32.895 32.500 -0.220 0.000 0.906 429 K HN 0.332 nan 8.250 nan 0.000 0.488 430 V N 3.481 122.974 119.914 -0.702 0.000 2.487 430 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 430 V C -0.581 175.163 176.094 -0.584 0.000 1.028 430 V CA -0.810 61.026 62.300 -0.774 0.000 0.860 430 V CB 1.987 33.010 31.823 -1.333 0.000 0.991 430 V HN 0.868 nan 8.190 nan 0.000 0.427 431 T N 6.537 120.929 114.554 -0.269 0.000 2.779 431 T HA 0.695 5.044 4.350 -0.000 0.000 0.280 431 T C -0.466 174.230 174.700 -0.006 0.000 0.987 431 T CA -0.276 61.761 62.100 -0.104 0.000 0.966 431 T CB 0.845 69.686 68.868 -0.044 0.000 0.933 431 T HN 0.351 nan 8.240 nan 0.000 0.442 432 L N 3.957 125.230 121.223 0.084 0.000 2.346 432 L HA 0.736 5.076 4.340 -0.000 0.000 0.274 432 L C -0.325 176.718 176.870 0.288 0.000 1.007 432 L CA -0.817 54.094 54.840 0.117 0.000 0.818 432 L CB 1.723 43.779 42.059 -0.006 0.000 1.284 432 L HN 0.459 nan 8.230 nan 0.000 0.424 433 M N 3.485 123.261 119.600 0.293 0.000 2.575 433 M HA 0.472 4.951 4.480 -0.000 0.000 0.284 433 M C -1.635 174.948 176.300 0.471 0.000 1.253 433 M CA -0.657 54.899 55.300 0.427 0.000 0.861 433 M CB 3.134 35.847 32.600 0.188 0.000 1.733 433 M HN 0.299 nan 8.290 nan 0.000 0.462 434 L N 2.882 124.411 121.223 0.509 0.000 2.342 434 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 434 L C -1.560 175.585 176.870 0.459 0.000 0.997 434 L CA -0.257 54.856 54.840 0.455 0.000 0.838 434 L CB 1.043 43.352 42.059 0.418 0.000 1.224 434 L HN 0.630 nan 8.230 nan 0.000 0.416 435 L N 3.851 125.297 121.223 0.371 0.000 2.410 435 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 435 L C -0.046 177.036 176.870 0.353 0.000 1.144 435 L CA -0.228 54.838 54.840 0.377 0.000 0.863 435 L CB 0.563 42.712 42.059 0.149 0.000 1.140 435 L HN 0.623 nan 8.230 nan 0.000 0.463 436 D N 3.026 123.599 120.400 0.289 0.000 2.339 436 D HA 0.053 4.692 4.640 -0.000 0.000 0.241 436 D C 0.545 176.747 176.300 -0.163 0.000 1.183 436 D CA -0.085 53.712 54.000 -0.338 0.000 0.859 436 D CB 0.957 41.352 40.800 -0.675 0.000 1.067 436 D HN 0.426 nan 8.370 nan 0.000 0.484 437 Q N 2.680 122.394 119.800 -0.142 0.000 2.452 437 Q HA 0.022 4.361 4.340 -0.000 0.000 0.214 437 Q C -0.128 175.798 176.000 -0.124 0.000 0.966 437 Q CA 0.362 56.105 55.803 -0.101 0.000 0.964 437 Q CB -0.018 28.698 28.738 -0.036 0.000 0.992 437 Q HN 0.425 nan 8.270 nan 0.000 0.517 438 N N 0.031 118.626 118.700 -0.174 0.000 2.232 438 N HA -0.004 4.735 4.740 -0.000 0.000 0.240 438 N C -0.670 174.729 175.510 -0.186 0.000 1.307 438 N CA -0.172 52.783 53.050 -0.157 0.000 0.859 438 N CB 0.493 38.885 38.487 -0.159 0.000 1.260 438 N HN 0.055 nan 8.380 nan 0.000 0.501 439 N N 0.988 119.561 118.700 -0.212 0.000 2.712 439 N HA -0.304 4.436 4.740 -0.000 0.000 0.261 439 N C 0.880 176.209 175.510 -0.301 0.000 0.950 439 N CA 1.132 54.016 53.050 -0.277 0.000 0.821 439 N CB -0.251 38.186 38.487 -0.085 0.000 0.919 439 N HN 0.605 nan 8.380 nan 0.000 0.551 440 R N -0.430 119.870 120.500 -0.333 0.000 2.195 440 R HA 0.348 4.688 4.340 -0.000 0.000 0.197 440 R C 1.162 177.320 176.300 -0.238 0.000 0.990 440 R CA 1.717 57.678 56.100 -0.232 0.000 1.048 440 R CB -0.324 29.867 30.300 -0.182 0.000 0.997 440 R HN 0.714 nan 8.270 nan 0.000 0.502 441 E N 1.414 121.410 120.200 -0.341 0.000 2.651 441 E HA 0.382 4.732 4.350 -0.000 0.000 0.360 441 E C -1.510 175.001 176.600 -0.148 0.000 0.932 441 E CA -0.712 55.569 56.400 -0.200 0.000 0.761 441 E CB -0.759 28.904 29.700 -0.062 0.000 1.462 441 E HN 0.542 nan 8.360 nan 0.000 0.392 442 H N 0.196 119.303 119.070 0.062 0.000 2.629 442 H HA 0.430 4.986 4.556 -0.000 0.000 0.357 442 H C 0.480 175.907 175.328 0.166 0.000 1.121 442 H CA -0.518 55.620 56.048 0.150 0.000 1.406 442 H CB 1.803 31.625 29.762 0.101 0.000 1.456 442 H HN 0.370 nan 8.280 nan 0.000 0.579 443 V N 5.560 125.669 119.914 0.325 0.000 2.372 443 V HA 0.124 4.244 4.120 -0.000 0.000 0.261 443 V C 0.687 176.804 176.094 0.038 0.000 1.055 443 V CA -0.072 62.237 62.300 0.014 0.000 0.930 443 V CB 0.041 31.690 31.823 -0.291 0.000 1.031 443 V HN 0.527 nan 8.190 nan 0.000 0.479 444 I N 4.075 124.670 120.570 0.042 0.000 2.569 444 I HA 0.712 4.882 4.170 -0.000 0.000 0.296 444 I C -1.239 174.949 176.117 0.119 0.000 1.028 444 I CA -0.239 61.146 61.300 0.141 0.000 1.082 444 I CB 2.185 40.265 38.000 0.133 0.000 1.264 444 I HN 0.577 nan 8.210 nan 0.000 0.429 445 D N 4.978 125.533 120.400 0.258 0.000 2.570 445 D HA 0.864 5.504 4.640 -0.000 0.000 0.244 445 D C -1.626 174.792 176.300 0.196 0.000 1.178 445 D CA -0.225 53.912 54.000 0.229 0.000 0.881 445 D CB 2.561 43.569 40.800 0.347 0.000 1.453 445 D HN 0.808 nan 8.370 nan 0.000 0.447 446 A N 0.505 123.417 122.820 0.154 0.000 2.606 446 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 446 A C -1.744 175.921 177.584 0.135 0.000 1.082 446 A CA -0.710 51.355 52.037 0.047 0.000 0.685 446 A CB 1.065 20.053 19.000 -0.020 0.000 1.284 446 A HN 0.645 nan 8.150 nan 0.000 0.408 447 F N -1.323 118.623 119.950 -0.006 0.000 2.719 447 F HA 0.804 5.331 4.527 -0.000 0.000 0.309 447 F C -0.941 174.823 175.800 -0.060 0.000 1.138 447 F CA -0.991 57.001 58.000 -0.014 0.000 0.943 447 F CB 1.215 40.228 39.000 0.020 0.000 1.304 447 F HN 0.563 nan 8.300 nan 0.000 0.445 448 R N 1.726 122.333 120.500 0.178 0.000 2.393 448 R HA 0.542 4.882 4.340 -0.000 0.000 0.310 448 R C -2.746 173.601 176.300 0.080 0.000 0.968 448 R CA -1.744 54.362 56.100 0.010 0.000 0.867 448 R CB 1.537 31.816 30.300 -0.034 0.000 1.124 448 R HN 0.384 nan 8.270 nan 0.000 0.450 449 P HA -0.109 nan 4.420 nan 0.000 0.265 449 P C -0.768 176.315 177.300 -0.363 0.000 1.187 449 P CA 0.128 62.827 63.100 -0.668 0.000 0.766 449 P CB 0.463 31.414 31.700 -1.249 0.000 0.820 450 D N 2.702 123.007 120.400 -0.158 0.000 2.422 450 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 450 D C 1.017 177.403 176.300 0.144 0.000 1.190 450 D CA -0.117 53.925 54.000 0.070 0.000 0.905 450 D CB 0.056 40.964 40.800 0.180 0.000 1.034 450 D HN -0.059 nan 8.370 nan 0.000 0.507 451 V N 3.215 123.166 119.914 0.061 0.000 2.613 451 V HA -0.301 3.819 4.120 -0.000 0.000 0.259 451 V C 2.377 178.574 176.094 0.173 0.000 1.099 451 V CA 2.426 64.798 62.300 0.120 0.000 1.115 451 V CB -1.059 30.803 31.823 0.064 0.000 0.686 451 V HN 0.827 nan 8.190 nan 0.000 0.481 452 T N -4.032 110.613 114.554 0.151 0.000 3.100 452 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 452 T C 1.026 175.817 174.700 0.151 0.000 1.118 452 T CA 0.696 62.874 62.100 0.130 0.000 1.058 452 T CB 0.078 69.001 68.868 0.091 0.000 0.953 452 T HN 0.343 nan 8.240 nan 0.000 0.515 453 S N 1.784 117.623 115.700 0.232 0.000 2.576 453 S HA 0.280 4.749 4.470 -0.000 0.000 0.276 453 S C 1.391 176.077 174.600 0.145 0.000 1.339 453 S CA -0.164 58.161 58.200 0.208 0.000 1.039 453 S CB 0.677 64.069 63.200 0.319 0.000 0.902 453 S HN 0.565 nan 8.310 nan 0.000 0.516 454 S N 3.030 118.753 115.700 0.037 0.000 2.660 454 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 454 S C 1.223 175.759 174.600 -0.108 0.000 0.963 454 S CA 0.222 58.411 58.200 -0.019 0.000 0.932 454 S CB -0.077 63.102 63.200 -0.035 0.000 0.775 454 S HN 0.519 nan 8.310 nan 0.000 0.531 455 S N 0.717 116.290 115.700 -0.211 0.000 2.470 455 S HA 0.317 4.787 4.470 -0.000 0.000 0.222 455 S C 0.372 174.610 174.600 -0.602 0.000 1.024 455 S CA 0.095 57.986 58.200 -0.515 0.000 0.931 455 S CB -0.238 62.459 63.200 -0.838 0.000 0.791 455 S HN 0.692 nan 8.310 nan 0.000 0.513 456 F N 1.687 121.731 119.950 0.158 0.000 2.684 456 F HA 0.396 4.923 4.527 -0.000 0.000 0.298 456 F C 0.689 176.677 175.800 0.312 0.000 1.120 456 F CA -0.522 57.651 58.000 0.288 0.000 1.332 456 F CB 0.198 39.428 39.000 0.383 0.000 0.986 456 F HN -0.062 nan 8.300 nan 0.000 0.524 457 Q N 0.853 120.779 119.800 0.210 0.000 2.212 457 Q HA 0.270 4.610 4.340 -0.000 0.000 0.238 457 Q C 0.220 176.065 176.000 -0.258 0.000 0.955 457 Q CA -0.846 55.013 55.803 0.092 0.000 0.906 457 Q CB 1.200 29.941 28.738 0.005 0.000 1.215 457 Q HN 0.286 nan 8.270 nan 0.000 0.478 458 R N 1.850 121.962 120.500 -0.647 0.000 2.480 458 R HA 0.072 4.412 4.340 -0.000 0.000 0.303 458 R C -2.097 173.762 176.300 -0.735 0.000 0.985 458 R CA -0.909 54.287 56.100 -1.507 0.000 1.051 458 R CB -0.150 29.267 30.300 -1.473 0.000 0.935 458 R HN 0.229 nan 8.270 nan 0.000 0.410 459 P HA -0.092 nan 4.420 nan 0.000 0.262 459 P C -0.234 176.916 177.300 -0.249 0.000 1.182 459 P CA -0.036 62.865 63.100 -0.332 0.000 0.761 459 P CB 0.960 32.511 31.700 -0.248 0.000 0.795 460 V N 2.465 122.267 119.914 -0.186 0.000 3.212 460 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 460 V C 0.907 176.933 176.094 -0.113 0.000 1.151 460 V CA 1.064 63.282 62.300 -0.137 0.000 1.119 460 V CB -0.495 31.259 31.823 -0.115 0.000 0.838 460 V HN 0.504 nan 8.190 nan 0.000 0.470 461 N N 0.231 118.858 118.700 -0.122 0.000 2.604 461 N HA 0.140 4.879 4.740 -0.000 0.000 0.297 461 N C 0.540 175.975 175.510 -0.124 0.000 1.266 461 N CA -0.399 52.585 53.050 -0.110 0.000 0.961 461 N CB 0.688 39.111 38.487 -0.107 0.000 1.166 461 N HN -0.051 nan 8.380 nan 0.000 0.601 462 D N -0.046 120.280 120.400 -0.125 0.000 2.178 462 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 462 D C -0.230 175.958 176.300 -0.187 0.000 0.980 462 D CA 1.603 55.516 54.000 -0.144 0.000 0.842 462 D CB 0.345 41.056 40.800 -0.148 0.000 0.948 462 D HN 0.346 nan 8.370 nan 0.000 0.472 463 M N -0.781 118.703 119.600 -0.193 0.000 2.520 463 M HA 0.254 4.734 4.480 -0.000 0.000 0.283 463 M C -0.580 175.602 176.300 -0.197 0.000 1.237 463 M CA -0.949 54.215 55.300 -0.226 0.000 0.885 463 M CB 2.201 34.637 32.600 -0.273 0.000 1.727 463 M HN -0.360 nan 8.290 nan 0.000 0.468 464 N N 0.596 119.164 118.700 -0.220 0.000 2.418 464 N HA 0.581 5.321 4.740 -0.000 0.000 0.283 464 N C -0.836 174.559 175.510 -0.190 0.000 1.267 464 N CA -0.365 52.562 53.050 -0.205 0.000 0.975 464 N CB 0.620 38.962 38.487 -0.241 0.000 1.167 464 N HN 0.533 nan 8.380 nan 0.000 0.581 465 I N 1.111 121.573 120.570 -0.181 0.000 2.471 465 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 465 I C 0.767 176.777 176.117 -0.179 0.000 1.079 465 I CA -0.511 60.695 61.300 -0.157 0.000 1.398 465 I CB 0.597 38.517 38.000 -0.133 0.000 1.403 465 I HN 0.414 nan 8.210 nan 0.000 0.530 466 A N 5.261 127.991 122.820 -0.150 0.000 2.498 466 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 466 A C 0.199 177.785 177.584 0.004 0.000 1.068 466 A CA 0.135 52.118 52.037 -0.089 0.000 0.766 466 A CB 0.411 19.342 19.000 -0.115 0.000 1.003 466 A HN 0.684 nan 8.150 nan 0.000 0.497 467 S N 0.867 116.691 115.700 0.208 0.000 2.548 467 S HA 0.798 5.268 4.470 -0.000 0.000 0.276 467 S C 0.075 174.831 174.600 0.260 0.000 1.129 467 S CA 0.465 58.819 58.200 0.257 0.000 0.931 467 S CB 1.338 64.543 63.200 0.010 0.000 1.068 467 S HN 2.201 nan 8.310 nan 0.000 0.480 468 G N 1.819 110.625 108.800 0.011 0.000 2.667 468 G HA2 0.235 4.195 3.960 -0.000 0.000 0.081 468 G HA3 0.235 4.195 3.960 -0.000 0.000 0.081 468 G C -1.333 173.331 174.900 -0.394 0.000 1.105 468 G CA 0.317 45.228 45.100 -0.315 0.000 1.326 468 G HN 1.039 nan 8.290 nan 0.000 0.603 469 C N 2.403 121.401 119.300 -0.504 0.000 2.521 469 C HA 0.504 4.964 4.460 -0.000 0.000 0.291 469 C C -1.384 173.389 174.990 -0.362 0.000 1.074 469 C CA -0.723 58.133 59.018 -0.270 0.000 1.495 469 C CB 1.196 28.977 27.740 0.069 0.000 1.862 469 C HN 0.459 nan 8.230 nan 0.000 0.418 470 P HA -0.062 nan 4.420 nan 0.000 0.218 470 P C 0.608 177.863 177.300 -0.074 0.000 1.148 470 P CA 1.298 64.313 63.100 -0.142 0.000 0.822 470 P CB 0.181 31.875 31.700 -0.010 0.000 0.784 471 L N -2.482 118.656 121.223 -0.142 0.000 3.034 471 L HA 0.241 4.581 4.340 -0.000 0.000 0.245 471 L C 1.283 177.991 176.870 -0.269 0.000 1.295 471 L CA -0.427 54.190 54.840 -0.371 0.000 1.068 471 L CB -0.553 41.231 42.059 -0.457 0.000 1.426 471 L HN -0.096 nan 8.230 nan 0.000 0.531 472 F N 1.067 120.896 119.950 -0.201 0.000 2.065 472 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 472 F C 0.953 176.702 175.800 -0.084 0.000 1.112 472 F CA 0.816 58.750 58.000 -0.111 0.000 1.212 472 F CB 0.183 39.152 39.000 -0.052 0.000 0.975 472 F HN 0.303 nan 8.300 nan 0.000 0.476 473 C N 2.375 121.630 119.300 -0.075 0.000 2.832 473 C HA 0.379 4.839 4.460 -0.000 0.000 0.383 473 C C -2.755 172.343 174.990 0.180 0.000 1.046 473 C CA -1.654 57.293 59.018 -0.118 0.000 1.242 473 C CB 1.016 28.601 27.740 -0.259 0.000 1.693 473 C HN 0.229 nan 8.230 nan 0.000 0.497 474 P HA 0.065 nan 4.420 nan 0.000 0.267 474 P C 1.089 178.407 177.300 0.031 0.000 1.209 474 P CA 0.705 63.932 63.100 0.212 0.000 0.763 474 P CB 0.935 32.708 31.700 0.122 0.000 0.816 475 V N 3.549 123.462 119.914 -0.001 0.000 2.313 475 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 475 V C 2.672 178.776 176.094 0.015 0.000 1.070 475 V CA 3.004 65.318 62.300 0.022 0.000 1.057 475 V CB -1.659 30.166 31.823 0.004 0.000 0.653 475 V HN 0.705 nan 8.190 nan 0.000 0.450 476 S N -0.437 115.255 115.700 -0.013 0.000 2.423 476 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 476 S C 1.918 176.520 174.600 0.002 0.000 1.014 476 S CA 1.576 59.776 58.200 -0.001 0.000 0.965 476 S CB -0.460 62.732 63.200 -0.013 0.000 0.785 476 S HN 0.659 nan 8.310 nan 0.000 0.495 477 K N 0.980 121.364 120.400 -0.027 0.000 2.283 477 K HA -0.042 4.277 4.320 -0.000 0.000 0.202 477 K C 1.696 178.255 176.600 -0.069 0.000 1.048 477 K CA 1.349 57.599 56.287 -0.061 0.000 0.948 477 K CB -0.180 32.230 32.500 -0.150 0.000 0.742 477 K HN 0.781 nan 8.250 nan 0.000 0.458 478 M N -2.842 116.731 119.600 -0.045 0.000 2.848 478 M HA 0.374 4.854 4.480 -0.000 0.000 0.166 478 M C 1.552 177.903 176.300 0.086 0.000 1.702 478 M CA 0.484 55.792 55.300 0.013 0.000 1.731 478 M CB -0.622 31.943 32.600 -0.059 0.000 0.906 478 M HN -0.116 nan 8.290 nan 0.000 0.732 479 E N 0.921 121.211 120.200 0.150 0.000 3.634 479 E HA -0.388 3.962 4.350 -0.000 0.000 0.497 479 E C 1.931 178.622 176.600 0.150 0.000 1.685 479 E CA 4.232 60.764 56.400 0.219 0.000 1.187 479 E CB -2.321 27.469 29.700 0.150 0.000 1.087 479 E HN 1.091 nan 8.360 nan 0.000 0.369 480 A N -0.345 122.535 122.820 0.099 0.000 1.865 480 A HA -0.073 4.247 4.320 -0.000 0.000 0.244 480 A C 2.510 180.136 177.584 0.072 0.000 1.984 480 A CA 4.973 57.054 52.037 0.072 0.000 0.785 480 A CB -1.275 17.756 19.000 0.053 0.000 0.849 480 A HN 2.289 nan 8.150 nan 0.000 0.501 481 K N -3.999 116.442 120.400 0.069 0.000 3.114 481 K HA 0.346 4.665 4.320 -0.000 0.000 0.265 481 K C 0.710 177.347 176.600 0.062 0.000 2.535 481 K CA 1.234 57.555 56.287 0.056 0.000 1.519 481 K CB -0.757 31.766 32.500 0.039 0.000 2.789 481 K HN 0.887 nan 8.250 nan 0.000 0.450 482 N N -0.029 118.708 118.700 0.062 0.000 1.149 482 N HA -0.199 4.541 4.740 -0.000 0.000 0.118 482 N C 0.523 176.039 175.510 0.010 0.000 0.756 482 N CA 2.508 55.601 53.050 0.072 0.000 0.861 482 N CB -1.322 37.283 38.487 0.196 0.000 1.099 482 N HN 0.650 nan 8.380 nan 0.000 0.597 483 S N -2.420 113.254 115.700 -0.043 0.000 3.053 483 S HA 0.325 4.794 4.470 -0.000 0.000 0.255 483 S C -0.349 174.085 174.600 -0.277 0.000 0.976 483 S CA -0.395 57.700 58.200 -0.175 0.000 1.159 483 S CB 0.217 63.267 63.200 -0.251 0.000 1.110 483 S HN 0.451 nan 8.310 nan 0.000 0.633 484 Y N 0.706 120.982 120.300 -0.040 0.000 2.509 484 Y HA 0.344 4.894 4.550 -0.000 0.000 0.270 484 Y C 0.703 176.534 175.900 -0.115 0.000 1.103 484 Y CA 0.060 58.133 58.100 -0.044 0.000 1.278 484 Y CB 0.592 39.021 38.460 -0.052 0.000 1.087 484 Y HN 0.040 nan 8.280 nan 0.000 0.542 485 V N 2.191 122.099 119.914 -0.010 0.000 2.326 485 V HA 0.425 4.544 4.120 -0.000 0.000 0.281 485 V C -0.399 175.671 176.094 -0.040 0.000 1.015 485 V CA -0.863 61.350 62.300 -0.144 0.000 0.823 485 V CB 1.269 32.945 31.823 -0.245 0.000 1.009 485 V HN 0.082 nan 8.190 nan 0.000 0.436 486 R N 3.224 123.718 120.500 -0.010 0.000 2.686 486 R HA 0.379 4.719 4.340 -0.000 0.000 0.286 486 R C -0.442 175.879 176.300 0.035 0.000 0.969 486 R CA -0.495 55.618 56.100 0.022 0.000 0.898 486 R CB 1.340 31.662 30.300 0.035 0.000 1.183 486 R HN 0.756 nan 8.270 nan 0.000 0.456 487 D N 2.728 123.149 120.400 0.035 0.000 2.737 487 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 487 D C -0.549 175.773 176.300 0.037 0.000 1.155 487 D CA 1.935 55.958 54.000 0.038 0.000 0.667 487 D CB -0.614 40.212 40.800 0.043 0.000 1.060 487 D HN 0.902 nan 8.370 nan 0.000 0.427 488 D N -1.741 118.687 120.400 0.046 0.000 2.746 488 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 488 D C -0.622 175.711 176.300 0.054 0.000 1.129 488 D CA 1.361 55.410 54.000 0.082 0.000 0.691 488 D CB -0.917 39.929 40.800 0.077 0.000 1.077 488 D HN 0.686 nan 8.370 nan 0.000 0.432 489 A N -0.157 122.644 122.820 -0.032 0.000 2.574 489 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 489 A C -0.356 177.072 177.584 -0.259 0.000 1.062 489 A CA -0.481 51.467 52.037 -0.149 0.000 0.686 489 A CB 1.260 20.149 19.000 -0.184 0.000 1.285 489 A HN 0.657 nan 8.150 nan 0.000 0.403 490 I N -2.368 117.964 120.570 -0.397 0.000 3.002 490 I HA 0.925 5.095 4.170 -0.000 0.000 0.310 490 I C -1.562 174.270 176.117 -0.474 0.000 1.087 490 I CA -1.095 60.018 61.300 -0.312 0.000 1.017 490 I CB 2.171 39.967 38.000 -0.339 0.000 1.226 490 I HN 0.404 nan 8.210 nan 0.000 0.443 491 F N 4.248 124.166 119.950 -0.054 0.000 2.477 491 F HA 0.592 5.119 4.527 -0.000 0.000 0.335 491 F C -0.392 175.431 175.800 0.039 0.000 1.130 491 F CA -0.694 57.291 58.000 -0.024 0.000 0.948 491 F CB 1.844 40.835 39.000 -0.015 0.000 1.154 491 F HN 0.168 nan 8.300 nan 0.000 0.439 492 I N 3.447 124.138 120.570 0.201 0.000 2.404 492 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 492 I C -0.390 175.880 176.117 0.255 0.000 0.992 492 I CA -0.828 60.623 61.300 0.252 0.000 1.149 492 I CB 1.781 39.976 38.000 0.324 0.000 1.315 492 I HN 0.577 nan 8.210 nan 0.000 0.446 493 K N 4.752 125.267 120.400 0.192 0.000 2.324 493 K HA 0.844 5.164 4.320 -0.000 0.000 0.253 493 K C -1.371 175.304 176.600 0.125 0.000 0.932 493 K CA -0.503 55.854 56.287 0.117 0.000 0.799 493 K CB 2.404 34.926 32.500 0.038 0.000 1.154 493 K HN 0.746 nan 8.250 nan 0.000 0.425 494 A N 4.710 127.592 122.820 0.102 0.000 2.386 494 A HA 0.698 5.018 4.320 -0.000 0.000 0.311 494 A C -1.093 176.531 177.584 0.066 0.000 1.068 494 A CA -0.852 51.255 52.037 0.118 0.000 0.743 494 A CB 0.723 19.870 19.000 0.245 0.000 1.258 494 A HN 0.710 nan 8.150 nan 0.000 0.429 495 I N 2.614 123.221 120.570 0.061 0.000 2.468 495 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 495 I C -0.921 175.216 176.117 0.033 0.000 1.038 495 I CA -0.774 60.556 61.300 0.050 0.000 1.083 495 I CB 2.045 40.053 38.000 0.014 0.000 1.223 495 I HN 0.291 nan 8.210 nan 0.000 0.443 496 V N 5.073 125.056 119.914 0.115 0.000 2.334 496 V HA 0.110 4.230 4.120 -0.000 0.000 0.267 496 V C 0.474 176.601 176.094 0.054 0.000 1.040 496 V CA -0.503 61.852 62.300 0.092 0.000 0.866 496 V CB 1.060 33.054 31.823 0.285 0.000 1.019 496 V HN 0.717 nan 8.190 nan 0.000 0.468 497 D N 4.244 124.624 120.400 -0.033 0.000 2.525 497 D HA -0.001 4.639 4.640 -0.000 0.000 0.235 497 D C 0.474 176.765 176.300 -0.016 0.000 1.137 497 D CA 0.203 54.182 54.000 -0.035 0.000 0.868 497 D CB 1.127 41.878 40.800 -0.081 0.000 1.180 497 D HN 0.500 nan 8.370 nan 0.000 0.465 498 L N 3.091 124.319 121.223 0.007 0.000 2.818 498 L HA 0.095 4.434 4.340 -0.000 0.000 0.243 498 L C 0.798 177.668 176.870 -0.002 0.000 1.185 498 L CA -0.265 54.590 54.840 0.024 0.000 0.988 498 L CB 0.193 42.286 42.059 0.056 0.000 1.292 498 L HN 0.259 nan 8.230 nan 0.000 0.519 499 T N 0.895 115.431 114.554 -0.030 0.000 2.902 499 T HA 0.253 4.602 4.350 -0.000 0.000 0.301 499 T C 1.217 175.892 174.700 -0.041 0.000 1.012 499 T CA 1.068 63.147 62.100 -0.035 0.000 1.151 499 T CB 0.896 69.734 68.868 -0.049 0.000 0.946 499 T HN 0.627 nan 8.240 nan 0.000 0.542 500 G N 2.524 111.307 108.800 -0.028 0.000 2.143 500 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.249 500 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.249 500 G C -0.047 174.842 174.900 -0.018 0.000 0.981 500 G CA 0.041 45.123 45.100 -0.029 0.000 0.665 500 G HN 0.641 nan 8.290 nan 0.000 0.528 501 L N 0.000 121.221 121.223 -0.003 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.846 54.840 0.010 0.000 0.813 501 L CB 0.000 42.085 42.059 0.044 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502