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 1ca4_1_A DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.588 177.584 0.007 0.000 1.274 334 A CA 0.000 52.039 52.037 0.004 0.000 0.836 334 A CB 0.000 19.002 19.000 0.004 0.000 0.831 335 M N 0.353 119.958 119.600 0.007 0.000 2.073 335 M HA 0.292 4.772 4.480 0.000 0.000 0.258 335 M C 2.508 178.814 176.300 0.011 0.000 1.070 335 M CA 3.341 58.646 55.300 0.009 0.000 1.103 335 M CB -2.318 30.287 32.600 0.009 0.000 1.321 335 M HN 1.793 nan 8.290 nan 0.000 0.405 336 A N 0.746 123.572 122.820 0.010 0.000 1.902 336 A HA 0.044 4.364 4.320 0.000 0.000 0.217 336 A C 2.060 179.651 177.584 0.011 0.000 1.181 336 A CA 2.481 54.524 52.037 0.011 0.000 0.623 336 A CB -1.889 17.117 19.000 0.010 0.000 0.818 336 A HN 0.915 nan 8.150 nan 0.000 0.443 337 D N -0.560 119.845 120.400 0.008 0.000 2.219 337 D HA 0.040 4.680 4.640 0.000 0.000 0.205 337 D C 1.886 178.192 176.300 0.010 0.000 0.970 337 D CA 1.480 55.484 54.000 0.006 0.000 0.851 337 D CB -0.344 40.458 40.800 0.002 0.000 0.943 337 D HN 0.341 nan 8.370 nan 0.000 0.488 338 L N 0.374 121.604 121.223 0.012 0.000 2.131 338 L HA 0.148 4.488 4.340 0.000 0.000 0.206 338 L C 2.845 179.727 176.870 0.020 0.000 1.087 338 L CA 2.518 57.367 54.840 0.015 0.000 0.767 338 L CB -0.660 41.408 42.059 0.014 0.000 0.917 338 L HN 0.357 nan 8.230 nan 0.000 0.441 339 E N -0.694 119.519 120.200 0.020 0.000 2.110 339 E HA -0.248 4.102 4.350 0.000 0.000 0.193 339 E C 2.124 178.741 176.600 0.029 0.000 0.988 339 E CA 2.050 58.465 56.400 0.025 0.000 0.804 339 E CB -1.300 28.415 29.700 0.024 0.000 0.745 339 E HN 0.708 nan 8.360 nan 0.000 0.458 340 Q N -0.157 119.657 119.800 0.024 0.000 2.030 340 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 340 Q C 2.718 178.734 176.000 0.028 0.000 0.986 340 Q CA 3.587 59.404 55.803 0.024 0.000 0.843 340 Q CB -1.513 27.232 28.738 0.012 0.000 0.904 340 Q HN 0.937 nan 8.270 nan 0.000 0.420 341 K N 0.099 120.514 120.400 0.025 0.000 2.074 341 K HA -0.007 4.313 4.320 0.000 0.000 0.209 341 K C 2.472 179.098 176.600 0.044 0.000 1.048 341 K CA 1.655 57.961 56.287 0.032 0.000 0.926 341 K CB -1.299 31.218 32.500 0.028 0.000 0.713 341 K HN 0.523 nan 8.250 nan 0.000 0.444 342 V N 0.761 120.700 119.914 0.042 0.000 2.295 342 V HA -0.219 3.901 4.120 0.000 0.000 0.246 342 V C 2.524 178.654 176.094 0.060 0.000 1.049 342 V CA 1.664 63.993 62.300 0.048 0.000 1.024 342 V CB -0.469 31.378 31.823 0.041 0.000 0.648 342 V HN 0.452 nan 8.190 nan 0.000 0.447 343 L N 0.677 121.935 121.223 0.058 0.000 2.046 343 L HA -0.119 4.221 4.340 0.000 0.000 0.208 343 L C 2.888 179.808 176.870 0.083 0.000 1.077 343 L CA 2.445 57.327 54.840 0.070 0.000 0.747 343 L CB -1.528 40.570 42.059 0.066 0.000 0.896 343 L HN 0.531 nan 8.230 nan 0.000 0.432 344 E N -0.598 119.644 120.200 0.070 0.000 2.051 344 E HA -0.230 4.120 4.350 0.000 0.000 0.192 344 E C 2.108 178.774 176.600 0.109 0.000 0.991 344 E CA 1.834 58.277 56.400 0.073 0.000 0.799 344 E CB -0.759 28.969 29.700 0.046 0.000 0.748 344 E HN 0.539 nan 8.360 nan 0.000 0.449 345 M N -0.268 119.396 119.600 0.107 0.000 2.117 345 M HA -0.115 4.366 4.480 0.000 0.000 0.262 345 M C 2.513 178.897 176.300 0.140 0.000 1.065 345 M CA 2.030 57.408 55.300 0.130 0.000 1.114 345 M CB -0.149 32.510 32.600 0.098 0.000 1.361 345 M HN 0.516 nan 8.290 nan 0.000 0.408 346 E N 0.383 120.653 120.200 0.116 0.000 2.204 346 E HA -0.162 4.189 4.350 0.000 0.000 0.195 346 E C 1.720 178.404 176.600 0.140 0.000 0.990 346 E CA 1.250 57.719 56.400 0.114 0.000 0.821 346 E CB 0.122 29.877 29.700 0.093 0.000 0.750 346 E HN 0.497 nan 8.360 nan 0.000 0.477 347 A N 0.762 123.681 122.820 0.165 0.000 2.115 347 A HA 0.080 4.400 4.320 0.000 0.000 0.211 347 A C 1.200 178.965 177.584 0.301 0.000 1.169 347 A CA 0.381 52.553 52.037 0.224 0.000 0.787 347 A CB -0.089 19.062 19.000 0.253 0.000 0.858 347 A HN 0.312 nan 8.150 nan 0.000 0.474 348 S N 0.784 116.626 115.700 0.237 0.000 2.563 348 S HA 0.386 4.856 4.470 0.000 0.000 0.284 348 S C 0.239 174.965 174.600 0.211 0.000 1.331 348 S CA 0.407 58.732 58.200 0.208 0.000 1.047 348 S CB 0.287 63.598 63.200 0.185 0.000 0.859 348 S HN 0.857 nan 8.310 nan 0.000 0.514 349 T N -0.709 113.935 114.554 0.149 0.000 2.906 349 T HA 0.597 4.947 4.350 0.000 0.000 0.295 349 T C -1.000 173.709 174.700 0.013 0.000 1.075 349 T CA -0.764 61.453 62.100 0.194 0.000 1.005 349 T CB 0.980 69.997 68.868 0.248 0.000 1.136 349 T HN 0.607 nan 8.240 nan 0.000 0.498 350 Y N 0.486 120.922 120.300 0.228 0.000 2.698 350 Y HA 0.285 4.835 4.550 0.000 0.000 0.261 350 Y C 0.573 176.579 175.900 0.178 0.000 1.104 350 Y CA -0.942 57.279 58.100 0.202 0.000 1.145 350 Y CB 0.500 38.984 38.460 0.041 0.000 1.191 350 Y HN 0.814 nan 8.280 nan 0.000 0.564 351 D N -2.211 118.357 120.400 0.279 0.000 2.599 351 D HA 0.242 4.882 4.640 0.000 0.000 0.249 351 D C 1.578 178.006 176.300 0.213 0.000 1.313 351 D CA 0.244 54.373 54.000 0.215 0.000 0.815 351 D CB 0.209 41.103 40.800 0.157 0.000 1.077 351 D HN 0.249 nan 8.370 nan 0.000 0.492 352 G N -0.239 108.738 108.800 0.295 0.000 2.184 352 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 352 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 352 G C 0.014 175.050 174.900 0.226 0.000 0.975 352 G CA 0.462 45.761 45.100 0.333 0.000 0.642 352 G HN 0.439 nan 8.290 nan 0.000 0.536 353 V N 0.577 120.570 119.914 0.131 0.000 2.409 353 V HA 0.758 4.878 4.120 0.000 0.000 0.291 353 V C -0.524 175.546 176.094 -0.040 0.000 1.020 353 V CA -0.795 61.520 62.300 0.025 0.000 0.848 353 V CB 1.606 33.448 31.823 0.033 0.000 0.990 353 V HN 0.371 nan 8.190 nan 0.000 0.430 354 F N 5.849 125.548 119.950 -0.418 0.000 2.556 354 F HA 0.734 5.262 4.527 0.000 0.000 0.314 354 F C -0.726 174.944 175.800 -0.217 0.000 1.106 354 F CA -0.944 56.755 58.000 -0.502 0.000 0.911 354 F CB 1.573 39.788 39.000 -1.307 0.000 1.190 354 F HN 0.329 nan 8.300 nan 0.000 0.448 355 I N 5.006 125.126 120.570 -0.750 0.000 2.418 355 I HA 0.179 4.349 4.170 0.000 0.000 0.287 355 I C -1.712 174.055 176.117 -0.584 0.000 1.008 355 I CA -0.650 60.404 61.300 -0.410 0.000 1.104 355 I CB 1.556 39.470 38.000 -0.143 0.000 1.264 355 I HN 0.605 nan 8.210 nan 0.000 0.438 356 W N 8.579 129.599 121.300 -0.467 0.000 2.296 356 W HA 0.379 5.039 4.660 0.000 0.000 0.316 356 W C -0.403 176.005 176.519 -0.185 0.000 1.022 356 W CA -1.481 55.679 57.345 -0.308 0.000 1.324 356 W CB 0.956 30.409 29.460 -0.011 0.000 1.227 356 W HN 0.328 nan 8.180 nan 0.000 0.409 357 K N 6.594 126.930 120.400 -0.107 0.000 2.258 357 K HA 0.385 4.705 4.320 0.000 0.000 0.284 357 K C -0.679 175.623 176.600 -0.497 0.000 1.051 357 K CA -0.291 55.654 56.287 -0.571 0.000 0.923 357 K CB 0.469 32.628 32.500 -0.568 0.000 1.046 357 K HN 0.551 nan 8.250 nan 0.000 0.474 358 I N 4.032 124.242 120.570 -0.600 0.000 2.388 358 I HA 0.104 4.274 4.170 0.000 0.000 0.281 358 I C -0.213 175.750 176.117 -0.256 0.000 1.046 358 I CA -0.413 60.621 61.300 -0.444 0.000 1.187 358 I CB 1.605 39.292 38.000 -0.522 0.000 1.351 358 I HN 0.597 nan 8.210 nan 0.000 0.472 359 S N 3.502 119.101 115.700 -0.169 0.000 2.655 359 S HA 0.174 4.644 4.470 0.000 0.000 0.265 359 S C 0.142 174.733 174.600 -0.015 0.000 1.240 359 S CA -0.416 57.733 58.200 -0.085 0.000 0.986 359 S CB 0.540 63.702 63.200 -0.063 0.000 0.985 359 S HN 0.710 nan 8.310 nan 0.000 0.562 360 D N -0.148 120.261 120.400 0.015 0.000 2.708 360 D HA -0.176 4.464 4.640 0.000 0.000 0.236 360 D C 0.110 176.429 176.300 0.031 0.000 1.146 360 D CA 0.378 54.389 54.000 0.018 0.000 0.662 360 D CB -1.445 39.352 40.800 -0.004 0.000 1.059 360 D HN 0.459 nan 8.370 nan 0.000 0.428 361 F N 0.819 120.722 119.950 -0.078 0.000 2.095 361 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 361 F C 2.237 178.008 175.800 -0.049 0.000 1.104 361 F CA 2.211 60.164 58.000 -0.079 0.000 1.232 361 F CB -0.451 38.503 39.000 -0.076 0.000 0.987 361 F HN 0.156 nan 8.300 nan 0.000 0.475 362 A N 0.713 123.458 122.820 -0.125 0.000 1.873 362 A HA -0.271 4.049 4.320 0.000 0.000 0.218 362 A C 2.429 179.881 177.584 -0.220 0.000 1.193 362 A CA 2.115 54.029 52.037 -0.205 0.000 0.629 362 A CB -1.072 17.906 19.000 -0.038 0.000 0.826 362 A HN 0.501 nan 8.150 nan 0.000 0.447 363 R N -0.075 120.347 120.500 -0.130 0.000 2.080 363 R HA -0.186 4.154 4.340 0.000 0.000 0.236 363 R C 2.172 178.391 176.300 -0.136 0.000 1.137 363 R CA 2.092 58.130 56.100 -0.104 0.000 0.943 363 R CB -0.318 29.947 30.300 -0.058 0.000 0.846 363 R HN 0.541 nan 8.270 nan 0.000 0.431 364 K N -0.192 120.115 120.400 -0.155 0.000 2.103 364 K HA -0.142 4.178 4.320 0.000 0.000 0.207 364 K C 2.335 178.805 176.600 -0.217 0.000 1.048 364 K CA 1.007 57.202 56.287 -0.153 0.000 0.930 364 K CB -0.181 32.243 32.500 -0.127 0.000 0.716 364 K HN 0.089 nan 8.250 nan 0.000 0.444 365 R N 1.159 121.428 120.500 -0.384 0.000 2.081 365 R HA -0.101 4.239 4.340 0.000 0.000 0.235 365 R C 2.033 178.199 176.300 -0.222 0.000 1.131 365 R CA 1.478 57.325 56.100 -0.421 0.000 0.960 365 R CB -0.065 29.766 30.300 -0.782 0.000 0.856 365 R HN 0.275 nan 8.270 nan 0.000 0.436 366 Q N 0.354 120.044 119.800 -0.185 0.000 2.123 366 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 366 Q C 1.819 177.773 176.000 -0.077 0.000 0.966 366 Q CA 1.151 56.889 55.803 -0.108 0.000 0.845 366 Q CB -0.013 28.672 28.738 -0.088 0.000 0.907 366 Q HN 0.512 nan 8.270 nan 0.000 0.439 367 E N 0.475 120.626 120.200 -0.081 0.000 2.268 367 E HA -0.094 4.256 4.350 0.000 0.000 0.195 367 E C 1.719 178.292 176.600 -0.045 0.000 0.995 367 E CA 0.801 57.168 56.400 -0.055 0.000 0.836 367 E CB 0.044 29.711 29.700 -0.054 0.000 0.763 367 E HN 0.285 nan 8.360 nan 0.000 0.491 368 A N 0.728 123.515 122.820 -0.056 0.000 1.903 368 A HA -0.037 4.283 4.320 0.000 0.000 0.213 368 A C 2.432 180.013 177.584 -0.005 0.000 1.185 368 A CA 0.431 52.452 52.037 -0.026 0.000 0.628 368 A CB -0.346 18.638 19.000 -0.027 0.000 0.830 368 A HN 0.092 nan 8.150 nan 0.000 0.446 369 V N 0.139 120.039 119.914 -0.023 0.000 2.407 369 V HA -0.236 3.884 4.120 0.000 0.000 0.248 369 V C 2.845 178.937 176.094 -0.004 0.000 1.055 369 V CA 1.899 64.194 62.300 -0.009 0.000 1.049 369 V CB -0.967 30.841 31.823 -0.024 0.000 0.662 369 V HN 0.576 nan 8.190 nan 0.000 0.455 370 A N -0.744 122.069 122.820 -0.013 0.000 2.206 370 A HA 0.341 4.661 4.320 0.000 0.000 0.211 370 A C 2.069 179.653 177.584 -0.000 0.000 1.158 370 A CA 1.084 53.116 52.037 -0.008 0.000 0.761 370 A CB -0.568 18.424 19.000 -0.014 0.000 0.801 370 A HN 1.191 nan 8.150 nan 0.000 0.473 371 G N -0.621 108.182 108.800 0.005 0.000 2.168 371 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 371 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 371 G C 1.067 175.970 174.900 0.006 0.000 0.977 371 G CA 0.865 45.973 45.100 0.014 0.000 0.659 371 G HN 0.588 nan 8.290 nan 0.000 0.533 372 R N -0.438 120.059 120.500 -0.004 0.000 2.073 372 R HA 0.284 4.625 4.340 0.000 0.000 0.229 372 R C 1.095 177.387 176.300 -0.012 0.000 1.120 372 R CA 1.357 57.453 56.100 -0.008 0.000 0.967 372 R CB 0.142 30.434 30.300 -0.012 0.000 0.862 372 R HN 0.500 nan 8.270 nan 0.000 0.436 373 I N 1.612 122.169 120.570 -0.022 0.000 2.719 373 I HA 0.150 4.320 4.170 0.000 0.000 0.275 373 I C -1.874 174.209 176.117 -0.056 0.000 1.228 373 I CA -1.539 59.739 61.300 -0.037 0.000 1.035 373 I CB 2.205 40.183 38.000 -0.037 0.000 1.286 373 I HN -0.064 nan 8.210 nan 0.000 0.531 374 P HA -0.072 nan 4.420 nan 0.000 0.217 374 P C 0.529 177.685 177.300 -0.240 0.000 1.150 374 P CA 1.045 64.129 63.100 -0.028 0.000 0.832 374 P CB 0.769 32.513 31.700 0.074 0.000 0.787 375 A N -0.659 121.903 122.820 -0.430 0.000 2.469 375 A HA 0.755 5.075 4.320 0.000 0.000 0.299 375 A C -0.857 176.487 177.584 -0.402 0.000 1.098 375 A CA -0.761 50.825 52.037 -0.751 0.000 0.737 375 A CB 1.307 19.512 19.000 -1.325 0.000 1.312 375 A HN -0.022 nan 8.150 nan 0.000 0.414 376 I N 0.470 120.850 120.570 -0.317 0.000 2.569 376 I HA 0.387 4.557 4.170 0.000 0.000 0.290 376 I C -1.428 174.712 176.117 0.039 0.000 1.088 376 I CA -0.193 61.080 61.300 -0.045 0.000 1.047 376 I CB 2.019 40.093 38.000 0.124 0.000 1.237 376 I HN 0.552 nan 8.210 nan 0.000 0.421 377 F N 3.193 123.217 119.950 0.124 0.000 2.379 377 F HA 0.430 4.957 4.527 0.000 0.000 0.332 377 F C 1.025 176.759 175.800 -0.109 0.000 1.096 377 F CA -0.215 57.783 58.000 -0.004 0.000 1.105 377 F CB 1.742 40.692 39.000 -0.084 0.000 1.189 377 F HN 0.465 nan 8.300 nan 0.000 0.515 378 S N 2.199 117.652 115.700 -0.412 0.000 2.693 378 S HA 0.685 5.155 4.470 0.000 0.000 0.276 378 S C -2.738 171.613 174.600 -0.416 0.000 1.192 378 S CA -1.430 56.181 58.200 -0.982 0.000 0.994 378 S CB 1.347 63.439 63.200 -1.847 0.000 1.012 378 S HN 0.256 nan 8.310 nan 0.000 0.550 379 P HA 0.397 nan 4.420 nan 0.000 0.273 379 P C -0.787 176.293 177.300 -0.367 0.000 1.250 379 P CA -0.408 62.590 63.100 -0.169 0.000 0.793 379 P CB 0.223 31.945 31.700 0.036 0.000 1.011 380 A N 0.993 123.617 122.820 -0.327 0.000 2.304 380 A HA 0.674 4.994 4.320 0.000 0.000 0.271 380 A C -0.457 176.827 177.584 -0.501 0.000 1.091 380 A CA 0.036 51.764 52.037 -0.515 0.000 0.812 380 A CB -0.472 18.225 19.000 -0.505 0.000 1.056 380 A HN 0.560 nan 8.150 nan 0.000 0.489 381 F N -1.676 117.752 119.950 -0.871 0.000 2.686 381 F HA 0.804 5.332 4.527 0.000 0.000 0.311 381 F C -1.714 173.619 175.800 -0.777 0.000 1.128 381 F CA -1.414 56.182 58.000 -0.672 0.000 0.946 381 F CB 1.003 39.679 39.000 -0.540 0.000 1.336 381 F HN 0.472 nan 8.300 nan 0.000 0.457 382 Y N -0.672 119.536 120.300 -0.154 0.000 2.605 382 Y HA 0.473 5.023 4.550 0.000 0.000 0.343 382 Y C 1.273 177.265 175.900 0.152 0.000 1.036 382 Y CA -0.687 57.361 58.100 -0.088 0.000 1.065 382 Y CB 1.880 40.255 38.460 -0.141 0.000 1.288 382 Y HN 0.788 nan 8.280 nan 0.000 0.481 383 T N -2.970 111.810 114.554 0.376 0.000 3.023 383 T HA 0.173 4.523 4.350 0.000 0.000 0.266 383 T C 0.431 175.310 174.700 0.298 0.000 1.093 383 T CA 0.947 63.261 62.100 0.357 0.000 1.129 383 T CB -0.262 68.857 68.868 0.420 0.000 0.899 383 T HN 0.633 nan 8.240 nan 0.000 0.491 384 S N -1.005 114.881 115.700 0.310 0.000 2.643 384 S HA 0.595 5.065 4.470 0.000 0.000 0.270 384 S C 0.331 175.091 174.600 0.266 0.000 1.166 384 S CA -0.924 57.423 58.200 0.246 0.000 0.815 384 S CB 1.919 65.219 63.200 0.166 0.000 1.139 384 S HN 0.011 nan 8.310 nan 0.000 0.472 385 R N 0.113 120.656 120.500 0.071 0.000 2.119 385 R HA -0.040 4.300 4.340 0.000 0.000 0.246 385 R C 0.077 176.088 176.300 -0.481 0.000 1.146 385 R CA 2.089 57.991 56.100 -0.330 0.000 0.962 385 R CB -0.781 29.183 30.300 -0.559 0.000 0.863 385 R HN 0.761 nan 8.270 nan 0.000 0.442 386 Y N -1.241 119.076 120.300 0.029 0.000 2.634 386 Y HA 0.468 5.018 4.550 0.000 0.000 0.292 386 Y C 0.763 176.685 175.900 0.037 0.000 0.996 386 Y CA -0.211 57.895 58.100 0.010 0.000 1.165 386 Y CB 0.699 39.144 38.460 -0.024 0.000 1.194 386 Y HN 0.105 nan 8.280 nan 0.000 0.585 387 G N -1.055 107.866 108.800 0.201 0.000 2.641 387 G HA2 0.256 4.216 3.960 0.000 0.000 0.239 387 G HA3 0.256 4.216 3.960 0.000 0.000 0.239 387 G C -1.045 173.955 174.900 0.167 0.000 1.402 387 G CA -0.610 44.565 45.100 0.125 0.000 1.046 387 G HN 0.129 nan 8.290 nan 0.000 0.565 388 Y N 0.101 120.538 120.300 0.228 0.000 2.497 388 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 388 Y C 0.994 176.932 175.900 0.063 0.000 1.199 388 Y CA 0.383 58.601 58.100 0.197 0.000 1.425 388 Y CB 0.757 39.369 38.460 0.254 0.000 1.291 388 Y HN 0.227 nan 8.280 nan 0.000 0.562 389 K N 4.005 124.459 120.400 0.089 0.000 2.183 389 K HA 0.634 4.954 4.320 0.000 0.000 0.274 389 K C -1.194 175.075 176.600 -0.552 0.000 1.009 389 K CA -0.345 55.696 56.287 -0.411 0.000 0.888 389 K CB 0.560 32.913 32.500 -0.245 0.000 1.078 389 K HN 0.761 nan 8.250 nan 0.000 0.459 390 M N 2.753 121.784 119.600 -0.949 0.000 2.664 390 M HA 0.469 4.950 4.480 0.000 0.000 0.279 390 M C -1.090 174.538 176.300 -1.121 0.000 1.275 390 M CA -0.920 53.733 55.300 -1.078 0.000 0.829 390 M CB 2.109 33.965 32.600 -1.239 0.000 1.727 390 M HN 0.912 nan 8.290 nan 0.000 0.459 391 C N -0.490 118.313 119.300 -0.827 0.000 3.320 391 C HA 0.847 5.307 4.460 0.000 0.000 0.335 391 C C -1.773 173.073 174.990 -0.240 0.000 1.430 391 C CA -1.069 57.651 59.018 -0.497 0.000 1.271 391 C CB 0.771 28.262 27.740 -0.415 0.000 1.609 391 C HN 0.952 nan 8.230 nan 0.000 0.457 392 L N 1.137 122.276 121.223 -0.139 0.000 2.303 392 L HA 0.772 5.112 4.340 0.000 0.000 0.266 392 L C -0.063 176.850 176.870 0.071 0.000 1.011 392 L CA -0.647 54.217 54.840 0.040 0.000 0.818 392 L CB 1.610 43.748 42.059 0.131 0.000 1.326 392 L HN 0.863 nan 8.230 nan 0.000 0.435 393 R N 1.698 122.323 120.500 0.209 0.000 2.538 393 R HA 0.641 4.981 4.340 0.000 0.000 0.292 393 R C -1.767 174.725 176.300 0.320 0.000 1.008 393 R CA -0.458 55.703 56.100 0.102 0.000 0.896 393 R CB 2.142 32.385 30.300 -0.095 0.000 1.187 393 R HN 0.660 nan 8.270 nan 0.000 0.440 394 I N 3.391 124.108 120.570 0.246 0.000 2.608 394 I HA 0.433 4.603 4.170 0.000 0.000 0.295 394 I C -1.598 174.563 176.117 0.074 0.000 1.049 394 I CA -1.015 60.442 61.300 0.262 0.000 1.063 394 I CB 1.689 39.821 38.000 0.220 0.000 1.248 394 I HN 0.671 nan 8.210 nan 0.000 0.424 395 Y N 6.870 127.252 120.300 0.136 0.000 2.388 395 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 395 Y C 0.712 176.662 175.900 0.083 0.000 0.963 395 Y CA -0.704 57.456 58.100 0.101 0.000 1.240 395 Y CB 1.456 40.000 38.460 0.140 0.000 1.118 395 Y HN 0.462 nan 8.280 nan 0.000 0.484 396 L N 1.640 122.944 121.223 0.136 0.000 2.353 396 L HA -0.149 4.192 4.340 0.000 0.000 0.220 396 L C 1.128 178.060 176.870 0.104 0.000 1.133 396 L CA 1.275 56.176 54.840 0.101 0.000 0.798 396 L CB -0.031 42.019 42.059 -0.015 0.000 0.922 396 L HN 0.587 nan 8.230 nan 0.000 0.445 397 N N -0.102 118.676 118.700 0.130 0.000 2.299 397 N HA 0.251 4.992 4.740 0.000 0.000 0.246 397 N C 0.065 175.661 175.510 0.143 0.000 1.254 397 N CA 0.590 53.707 53.050 0.111 0.000 0.879 397 N CB 0.819 39.346 38.487 0.067 0.000 1.214 397 N HN 0.219 nan 8.380 nan 0.000 0.510 398 G N 0.618 109.536 108.800 0.195 0.000 2.730 398 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 398 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 398 G C -1.364 173.559 174.900 0.039 0.000 1.343 398 G CA -0.347 44.837 45.100 0.141 0.000 0.826 398 G HN 0.440 nan 8.290 nan 0.000 0.582 399 D N -0.761 119.584 120.400 -0.092 0.000 2.736 399 D HA 0.732 5.372 4.640 0.000 0.000 0.223 399 D C 0.956 177.186 176.300 -0.116 0.000 1.231 399 D CA 1.681 55.514 54.000 -0.278 0.000 0.818 399 D CB 1.330 41.617 40.800 -0.855 0.000 1.587 399 D HN 2.073 nan 8.370 nan 0.000 0.463 400 G N 1.271 110.001 108.800 -0.117 0.000 2.596 400 G HA2 -0.364 3.596 3.960 0.000 0.000 0.295 400 G HA3 -0.364 3.596 3.960 0.000 0.000 0.295 400 G C 1.210 176.078 174.900 -0.054 0.000 1.240 400 G CA 1.282 46.342 45.100 -0.066 0.000 0.985 400 G HN 1.175 nan 8.290 nan 0.000 0.555 401 T N -1.301 113.222 114.554 -0.052 0.000 3.077 401 T HA 0.248 4.598 4.350 0.000 0.000 0.269 401 T C 2.046 176.663 174.700 -0.138 0.000 1.146 401 T CA 1.725 63.778 62.100 -0.078 0.000 1.091 401 T CB -0.206 68.616 68.868 -0.076 0.000 0.892 401 T HN 1.794 nan 8.240 nan 0.000 0.533 402 G N 0.309 109.030 108.800 -0.131 0.000 3.159 402 G HA2 0.410 4.370 3.960 0.000 0.000 0.232 402 G HA3 0.410 4.370 3.960 0.000 0.000 0.232 402 G C 0.759 175.649 174.900 -0.016 0.000 1.116 402 G CA -0.234 44.762 45.100 -0.173 0.000 0.767 402 G HN 0.874 nan 8.290 nan 0.000 0.547 403 R N 0.589 121.080 120.500 -0.016 0.000 2.523 403 R HA 0.422 4.762 4.340 0.000 0.000 0.281 403 R C 1.678 178.006 176.300 0.047 0.000 0.969 403 R CA 0.743 56.853 56.100 0.018 0.000 1.093 403 R CB -1.110 29.187 30.300 -0.005 0.000 0.917 403 R HN 1.548 nan 8.270 nan 0.000 0.408 404 G N 0.622 109.462 108.800 0.067 0.000 2.220 404 G HA2 -0.346 3.614 3.960 0.000 0.000 0.269 404 G HA3 -0.346 3.614 3.960 0.000 0.000 0.269 404 G C 1.086 176.040 174.900 0.090 0.000 0.977 404 G CA 1.847 46.987 45.100 0.067 0.000 0.634 404 G HN 2.053 nan 8.290 nan 0.000 0.539 405 T N -4.728 109.915 114.554 0.149 0.000 2.980 405 T HA 0.377 4.727 4.350 0.000 0.000 0.252 405 T C 0.630 175.508 174.700 0.297 0.000 0.962 405 T CA 0.766 63.001 62.100 0.225 0.000 0.932 405 T CB 0.530 69.585 68.868 0.313 0.000 1.188 405 T HN 0.650 nan 8.240 nan 0.000 0.500 406 H N -0.227 118.864 119.070 0.036 0.000 2.907 406 H HA 0.586 5.142 4.556 0.000 0.000 0.361 406 H C -1.319 174.054 175.328 0.075 0.000 1.194 406 H CA -1.200 54.873 56.048 0.043 0.000 1.152 406 H CB 2.654 32.435 29.762 0.033 0.000 1.867 406 H HN 0.088 nan 8.280 nan 0.000 0.561 407 L N 1.493 122.855 121.223 0.232 0.000 2.276 407 L HA 0.314 4.654 4.340 0.000 0.000 0.286 407 L C -0.673 176.336 176.870 0.230 0.000 1.061 407 L CA -0.215 54.755 54.840 0.218 0.000 0.807 407 L CB 0.669 42.851 42.059 0.206 0.000 1.177 407 L HN 0.432 nan 8.230 nan 0.000 0.429 408 S N 6.523 122.332 115.700 0.181 0.000 2.437 408 S HA 0.559 5.029 4.470 0.000 0.000 0.305 408 S C -0.608 173.922 174.600 -0.116 0.000 1.109 408 S CA -0.539 57.656 58.200 -0.009 0.000 1.099 408 S CB 1.506 64.713 63.200 0.011 0.000 1.004 408 S HN 0.601 nan 8.310 nan 0.000 0.475 409 L N 4.131 125.070 121.223 -0.473 0.000 2.362 409 L HA 0.686 5.026 4.340 0.000 0.000 0.275 409 L C -1.860 174.630 176.870 -0.632 0.000 0.998 409 L CA -0.695 53.897 54.840 -0.413 0.000 0.820 409 L CB 0.956 42.643 42.059 -0.620 0.000 1.270 409 L HN 0.598 nan 8.230 nan 0.000 0.415 410 F N 3.298 123.330 119.950 0.136 0.000 2.577 410 F HA 0.444 4.971 4.527 0.000 0.000 0.318 410 F C -0.469 175.482 175.800 0.251 0.000 1.065 410 F CA -0.663 57.441 58.000 0.173 0.000 0.929 410 F CB 1.799 40.876 39.000 0.128 0.000 1.237 410 F HN 0.225 nan 8.300 nan 0.000 0.468 411 F N 2.040 122.193 119.950 0.338 0.000 2.422 411 F HA 0.786 5.313 4.527 0.000 0.000 0.333 411 F C -1.101 174.768 175.800 0.115 0.000 1.095 411 F CA -1.064 57.084 58.000 0.246 0.000 1.038 411 F CB 1.156 40.398 39.000 0.404 0.000 1.156 411 F HN 0.141 nan 8.300 nan 0.000 0.483 412 V N 6.328 125.825 119.914 -0.696 0.000 2.577 412 V HA 0.366 4.487 4.120 0.000 0.000 0.303 412 V C -0.825 174.684 176.094 -0.974 0.000 1.042 412 V CA -0.975 60.948 62.300 -0.627 0.000 0.872 412 V CB 1.590 33.239 31.823 -0.289 0.000 0.998 412 V HN 0.601 nan 8.190 nan 0.000 0.423 413 V N 6.368 125.833 119.914 -0.748 0.000 2.406 413 V HA 0.443 4.563 4.120 0.000 0.000 0.272 413 V C 0.240 176.106 176.094 -0.380 0.000 1.043 413 V CA -0.046 61.892 62.300 -0.602 0.000 0.915 413 V CB 1.217 32.818 31.823 -0.370 0.000 0.988 413 V HN 0.813 nan 8.190 nan 0.000 0.466 414 M N 3.790 123.186 119.600 -0.340 0.000 2.654 414 M HA 0.480 4.961 4.480 0.000 0.000 0.310 414 M C 0.026 176.247 176.300 -0.133 0.000 1.211 414 M CA -0.741 54.403 55.300 -0.259 0.000 0.947 414 M CB 1.459 33.868 32.600 -0.319 0.000 1.647 414 M HN 0.422 nan 8.290 nan 0.000 0.481 415 K N 1.104 121.429 120.400 -0.126 0.000 2.378 415 K HA 0.290 4.610 4.320 0.000 0.000 0.288 415 K C -0.260 176.341 176.600 0.001 0.000 1.057 415 K CA -0.112 56.135 56.287 -0.066 0.000 0.971 415 K CB 0.277 32.724 32.500 -0.089 0.000 0.975 415 K HN 0.824 nan 8.250 nan 0.000 0.475 416 G N 3.934 112.794 108.800 0.099 0.000 2.437 416 G HA2 0.243 4.203 3.960 0.000 0.000 0.319 416 G HA3 0.243 4.203 3.960 0.000 0.000 0.319 416 G C -1.567 173.420 174.900 0.145 0.000 1.158 416 G CA -1.392 43.804 45.100 0.159 0.000 0.899 416 G HN 0.558 nan 8.290 nan 0.000 0.502 417 P HA -0.067 nan 4.420 nan 0.000 0.222 417 P C 0.377 177.747 177.300 0.116 0.000 1.147 417 P CA 0.814 63.984 63.100 0.117 0.000 0.790 417 P CB 0.471 32.245 31.700 0.124 0.000 0.780 418 N N -0.241 118.548 118.700 0.148 0.000 2.282 418 N HA 0.023 4.764 4.740 0.000 0.000 0.240 418 N C 0.511 176.107 175.510 0.143 0.000 1.182 418 N CA -0.172 52.951 53.050 0.122 0.000 0.874 418 N CB 0.170 38.737 38.487 0.132 0.000 1.126 418 N HN -0.008 nan 8.380 nan 0.000 0.516 419 D N 1.779 122.308 120.400 0.215 0.000 2.190 419 D HA -0.130 4.510 4.640 0.000 0.000 0.200 419 D C 1.826 178.369 176.300 0.406 0.000 0.992 419 D CA 0.788 55.032 54.000 0.406 0.000 0.854 419 D CB 0.068 41.082 40.800 0.358 0.000 0.936 419 D HN 0.293 nan 8.370 nan 0.000 0.462 420 A N 0.222 123.168 122.820 0.210 0.000 2.070 420 A HA -0.092 4.228 4.320 0.000 0.000 0.220 420 A C 2.159 179.825 177.584 0.136 0.000 1.159 420 A CA 0.765 52.900 52.037 0.163 0.000 0.656 420 A CB -0.468 18.581 19.000 0.082 0.000 0.800 420 A HN 0.268 nan 8.150 nan 0.000 0.453 421 L N -1.015 120.264 121.223 0.093 0.000 2.567 421 L HA 0.178 4.518 4.340 0.000 0.000 0.225 421 L C -0.382 176.469 176.870 -0.032 0.000 1.119 421 L CA -0.382 54.471 54.840 0.023 0.000 0.871 421 L CB -0.146 41.905 42.059 -0.014 0.000 1.036 421 L HN 0.182 nan 8.230 nan 0.000 0.459 422 L N 0.065 121.258 121.223 -0.050 0.000 2.352 422 L HA 0.515 4.855 4.340 0.000 0.000 0.269 422 L C 0.817 177.471 176.870 -0.360 0.000 1.034 422 L CA -0.081 54.558 54.840 -0.335 0.000 0.806 422 L CB 0.587 42.187 42.059 -0.766 0.000 1.244 422 L HN -0.018 nan 8.230 nan 0.000 0.447 423 R N 0.558 120.841 120.500 -0.363 0.000 2.390 423 R HA 0.517 4.857 4.340 0.000 0.000 0.291 423 R C -1.376 174.683 176.300 -0.401 0.000 1.070 423 R CA -0.265 55.710 56.100 -0.208 0.000 1.014 423 R CB -0.173 30.078 30.300 -0.083 0.000 1.007 423 R HN 0.652 nan 8.270 nan 0.000 0.466 424 W N 2.003 123.415 121.300 0.186 0.000 2.936 424 W HA 0.550 5.210 4.660 0.000 0.000 0.338 424 W C -1.593 175.010 176.519 0.141 0.000 1.121 424 W CA -1.779 55.690 57.345 0.205 0.000 1.209 424 W CB 1.729 31.301 29.460 0.186 0.000 1.420 424 W HN 0.674 nan 8.180 nan 0.000 0.516 425 P HA 0.133 nan 4.420 nan 0.000 0.274 425 P C -0.887 176.645 177.300 0.386 0.000 1.246 425 P CA -0.315 63.108 63.100 0.539 0.000 0.795 425 P CB 0.842 32.776 31.700 0.390 0.000 1.006 426 F N 1.941 122.108 119.950 0.362 0.000 2.578 426 F HA 0.088 4.615 4.527 0.000 0.000 0.376 426 F C 0.830 176.591 175.800 -0.066 0.000 1.085 426 F CA 0.290 58.269 58.000 -0.036 0.000 1.260 426 F CB 0.109 39.208 39.000 0.166 0.000 1.095 426 F HN 0.317 nan 8.300 nan 0.000 0.573 427 N N 3.702 121.976 118.700 -0.710 0.000 2.536 427 N HA 0.095 4.835 4.740 0.000 0.000 0.286 427 N C -1.556 173.587 175.510 -0.612 0.000 1.577 427 N CA -0.323 52.430 53.050 -0.495 0.000 0.883 427 N CB 0.112 38.446 38.487 -0.254 0.000 1.390 427 N HN 0.469 nan 8.380 nan 0.000 0.491 428 Q N 0.591 119.774 119.800 -1.028 0.000 2.256 428 Q HA 0.193 4.533 4.340 0.000 0.000 0.257 428 Q C -0.309 175.485 176.000 -0.344 0.000 0.936 428 Q CA -0.400 55.017 55.803 -0.642 0.000 0.903 428 Q CB 1.890 30.197 28.738 -0.718 0.000 1.263 428 Q HN 0.270 nan 8.270 nan 0.000 0.440 429 K N 1.319 121.569 120.400 -0.251 0.000 2.436 429 K HA 0.203 4.523 4.320 0.000 0.000 0.275 429 K C -0.896 175.514 176.600 -0.316 0.000 0.999 429 K CA -0.046 56.096 56.287 -0.241 0.000 0.980 429 K CB 0.506 32.903 32.500 -0.172 0.000 0.919 429 K HN 0.327 nan 8.250 nan 0.000 0.484 430 V N 3.607 123.183 119.914 -0.565 0.000 2.487 430 V HA 0.247 4.367 4.120 0.000 0.000 0.298 430 V C -0.576 175.157 176.094 -0.603 0.000 1.028 430 V CA -0.799 61.081 62.300 -0.700 0.000 0.860 430 V CB 1.976 33.062 31.823 -1.228 0.000 0.991 430 V HN 0.871 nan 8.190 nan 0.000 0.427 431 T N 6.539 120.908 114.554 -0.307 0.000 2.797 431 T HA 0.721 5.071 4.350 0.000 0.000 0.279 431 T C -0.531 174.128 174.700 -0.069 0.000 0.991 431 T CA -0.314 61.693 62.100 -0.154 0.000 0.979 431 T CB 0.987 69.812 68.868 -0.072 0.000 0.943 431 T HN 0.357 nan 8.240 nan 0.000 0.444 432 L N 3.786 125.018 121.223 0.015 0.000 2.362 432 L HA 0.721 5.061 4.340 0.000 0.000 0.271 432 L C -0.444 176.596 176.870 0.283 0.000 1.002 432 L CA -0.814 54.067 54.840 0.069 0.000 0.818 432 L CB 1.861 43.869 42.059 -0.086 0.000 1.298 432 L HN 0.445 nan 8.230 nan 0.000 0.420 433 M N 3.653 123.441 119.600 0.314 0.000 2.531 433 M HA 0.436 4.916 4.480 0.000 0.000 0.286 433 M C -1.603 174.952 176.300 0.424 0.000 1.232 433 M CA -0.703 54.842 55.300 0.407 0.000 0.877 433 M CB 3.186 35.878 32.600 0.153 0.000 1.726 433 M HN 0.291 nan 8.290 nan 0.000 0.463 434 L N 3.439 124.867 121.223 0.343 0.000 2.298 434 L HA 0.575 4.915 4.340 0.000 0.000 0.284 434 L C -1.426 175.595 176.870 0.252 0.000 1.013 434 L CA -0.239 54.746 54.840 0.242 0.000 0.824 434 L CB 0.898 42.959 42.059 0.004 0.000 1.221 434 L HN 0.624 nan 8.230 nan 0.000 0.418 435 L N 4.136 125.506 121.223 0.245 0.000 2.367 435 L HA 0.269 4.609 4.340 0.000 0.000 0.275 435 L C 0.032 177.161 176.870 0.431 0.000 1.129 435 L CA -0.388 54.602 54.840 0.250 0.000 0.839 435 L CB 0.668 42.739 42.059 0.020 0.000 1.133 435 L HN 0.597 nan 8.230 nan 0.000 0.453 436 D N 3.171 123.916 120.400 0.575 0.000 2.325 436 D HA 0.030 4.670 4.640 0.000 0.000 0.251 436 D C 0.424 176.729 176.300 0.008 0.000 1.196 436 D CA 0.036 54.036 54.000 -0.001 0.000 0.866 436 D CB 1.054 41.698 40.800 -0.260 0.000 1.101 436 D HN 0.461 nan 8.370 nan 0.000 0.476 437 Q N 2.787 122.543 119.800 -0.072 0.000 2.344 437 Q HA 0.042 4.382 4.340 0.000 0.000 0.212 437 Q C -0.049 175.895 176.000 -0.092 0.000 0.943 437 Q CA 0.217 55.982 55.803 -0.062 0.000 0.955 437 Q CB 0.123 28.844 28.738 -0.030 0.000 1.000 437 Q HN 0.359 nan 8.270 nan 0.000 0.488 438 N N 0.006 118.629 118.700 -0.129 0.000 2.143 438 N HA -0.002 4.738 4.740 0.000 0.000 0.229 438 N C -0.378 175.047 175.510 -0.141 0.000 1.294 438 N CA -0.120 52.851 53.050 -0.132 0.000 0.883 438 N CB 0.528 38.917 38.487 -0.163 0.000 1.148 438 N HN 0.072 nan 8.380 nan 0.000 0.511 439 N N 0.578 119.201 118.700 -0.128 0.000 2.677 439 N HA -0.313 4.427 4.740 0.000 0.000 0.249 439 N C 0.948 176.279 175.510 -0.299 0.000 1.073 439 N CA 1.161 54.106 53.050 -0.175 0.000 0.737 439 N CB -0.363 38.112 38.487 -0.021 0.000 0.999 439 N HN 0.575 nan 8.380 nan 0.000 0.543 440 R N -0.542 119.772 120.500 -0.310 0.000 2.105 440 R HA 0.316 4.656 4.340 0.000 0.000 0.214 440 R C 1.312 177.450 176.300 -0.271 0.000 1.091 440 R CA 1.800 57.755 56.100 -0.241 0.000 1.007 440 R CB -0.462 29.729 30.300 -0.182 0.000 0.912 440 R HN 0.672 nan 8.270 nan 0.000 0.450 441 E N 1.839 121.839 120.200 -0.334 0.000 2.542 441 E HA 0.451 4.801 4.350 0.000 0.000 0.298 441 E C -1.395 175.150 176.600 -0.091 0.000 0.980 441 E CA -0.751 55.526 56.400 -0.205 0.000 0.792 441 E CB -0.243 29.411 29.700 -0.077 0.000 1.463 441 E HN 0.586 nan 8.360 nan 0.000 0.389 442 H N 0.046 119.172 119.070 0.092 0.000 2.551 442 H HA 0.472 5.028 4.556 0.000 0.000 0.358 442 H C 0.474 175.858 175.328 0.094 0.000 1.151 442 H CA -0.694 55.450 56.048 0.159 0.000 1.374 442 H CB 1.722 31.541 29.762 0.094 0.000 1.473 442 H HN 0.363 nan 8.280 nan 0.000 0.574 443 V N 4.425 124.428 119.914 0.148 0.000 2.498 443 V HA 0.207 4.327 4.120 0.000 0.000 0.279 443 V C 0.629 176.681 176.094 -0.070 0.000 1.048 443 V CA -0.192 62.020 62.300 -0.146 0.000 0.967 443 V CB 0.825 32.320 31.823 -0.547 0.000 0.988 443 V HN 0.567 nan 8.190 nan 0.000 0.473 444 I N 3.692 124.239 120.570 -0.040 0.000 2.722 444 I HA 0.666 4.836 4.170 0.000 0.000 0.295 444 I C -1.801 174.389 176.117 0.122 0.000 1.161 444 I CA -0.264 61.094 61.300 0.097 0.000 1.032 444 I CB 2.376 40.436 38.000 0.101 0.000 1.244 444 I HN 0.669 nan 8.210 nan 0.000 0.421 445 D N 5.028 125.574 120.400 0.243 0.000 2.602 445 D HA 0.841 5.481 4.640 0.000 0.000 0.236 445 D C -1.767 174.629 176.300 0.159 0.000 1.209 445 D CA -0.187 53.948 54.000 0.225 0.000 0.831 445 D CB 2.635 43.646 40.800 0.352 0.000 1.478 445 D HN 0.811 nan 8.370 nan 0.000 0.438 446 A N 1.106 123.996 122.820 0.116 0.000 2.574 446 A HA 0.741 5.061 4.320 0.000 0.000 0.297 446 A C -1.705 175.920 177.584 0.068 0.000 1.062 446 A CA -0.764 51.263 52.037 -0.017 0.000 0.686 446 A CB 0.895 19.867 19.000 -0.046 0.000 1.285 446 A HN 0.542 nan 8.150 nan 0.000 0.403 447 F N -0.779 119.174 119.950 0.004 0.000 2.631 447 F HA 0.838 5.365 4.527 0.000 0.000 0.308 447 F C -0.586 175.183 175.800 -0.051 0.000 1.097 447 F CA -1.115 56.883 58.000 -0.002 0.000 0.952 447 F CB 1.506 40.528 39.000 0.037 0.000 1.307 447 F HN 0.517 nan 8.300 nan 0.000 0.450 448 R N 2.042 122.681 120.500 0.231 0.000 2.295 448 R HA 0.475 4.815 4.340 0.000 0.000 0.324 448 R C -2.681 173.670 176.300 0.084 0.000 0.968 448 R CA -1.672 54.468 56.100 0.067 0.000 0.837 448 R CB 1.280 31.576 30.300 -0.006 0.000 1.133 448 R HN 0.405 nan 8.270 nan 0.000 0.450 449 P HA -0.166 nan 4.420 nan 0.000 0.263 449 P C -0.675 176.399 177.300 -0.376 0.000 1.168 449 P CA 0.379 63.105 63.100 -0.622 0.000 0.759 449 P CB 0.432 31.456 31.700 -1.128 0.000 0.782 450 D N 3.550 123.819 120.400 -0.219 0.000 2.402 450 D HA -0.010 4.630 4.640 0.000 0.000 0.235 450 D C 1.120 177.469 176.300 0.082 0.000 1.226 450 D CA -0.025 53.983 54.000 0.013 0.000 0.918 450 D CB 0.441 41.315 40.800 0.123 0.000 1.043 450 D HN -0.040 nan 8.370 nan 0.000 0.506 451 V N 3.536 123.468 119.914 0.030 0.000 2.636 451 V HA -0.273 3.847 4.120 0.000 0.000 0.258 451 V C 2.404 178.594 176.094 0.161 0.000 1.092 451 V CA 2.433 64.793 62.300 0.100 0.000 1.110 451 V CB -0.895 30.960 31.823 0.053 0.000 0.685 451 V HN 0.761 nan 8.190 nan 0.000 0.481 452 T N -3.861 110.775 114.554 0.137 0.000 3.081 452 T HA 0.055 4.405 4.350 0.000 0.000 0.255 452 T C 1.049 175.834 174.700 0.142 0.000 1.113 452 T CA 0.702 62.875 62.100 0.121 0.000 1.082 452 T CB 0.070 68.987 68.868 0.082 0.000 0.939 452 T HN 0.360 nan 8.240 nan 0.000 0.506 453 S N 1.565 117.392 115.700 0.213 0.000 2.580 453 S HA 0.294 4.764 4.470 0.000 0.000 0.274 453 S C 1.626 176.321 174.600 0.157 0.000 1.329 453 S CA -0.075 58.241 58.200 0.193 0.000 1.036 453 S CB 0.942 64.308 63.200 0.277 0.000 0.919 453 S HN 0.543 nan 8.310 nan 0.000 0.515 454 S N 3.193 118.921 115.700 0.047 0.000 2.481 454 S HA -0.048 4.423 4.470 0.000 0.000 0.231 454 S C 1.710 176.257 174.600 -0.088 0.000 0.996 454 S CA 0.982 59.179 58.200 -0.005 0.000 0.942 454 S CB -0.463 62.715 63.200 -0.036 0.000 0.768 454 S HN 0.608 nan 8.310 nan 0.000 0.520 455 S N 0.944 116.524 115.700 -0.200 0.000 2.469 455 S HA 0.141 4.611 4.470 0.000 0.000 0.238 455 S C 0.376 174.552 174.600 -0.706 0.000 0.998 455 S CA 0.850 58.732 58.200 -0.530 0.000 0.957 455 S CB -0.374 62.342 63.200 -0.806 0.000 0.764 455 S HN 0.714 nan 8.310 nan 0.000 0.514 456 F N 0.740 120.776 119.950 0.143 0.000 2.698 456 F HA 0.376 4.903 4.527 0.000 0.000 0.304 456 F C 0.776 176.774 175.800 0.330 0.000 1.108 456 F CA -0.643 57.520 58.000 0.272 0.000 1.263 456 F CB 0.156 39.366 39.000 0.349 0.000 1.013 456 F HN -0.061 nan 8.300 nan 0.000 0.532 457 Q N 0.824 120.768 119.800 0.240 0.000 2.249 457 Q HA 0.235 4.575 4.340 0.000 0.000 0.226 457 Q C 0.382 176.287 176.000 -0.158 0.000 0.983 457 Q CA -0.688 55.203 55.803 0.147 0.000 0.930 457 Q CB 0.811 29.572 28.738 0.037 0.000 1.193 457 Q HN 0.257 nan 8.270 nan 0.000 0.508 458 R N 1.567 121.775 120.500 -0.487 0.000 2.458 458 R HA 0.091 4.431 4.340 0.000 0.000 0.303 458 R C -2.104 173.785 176.300 -0.685 0.000 1.013 458 R CA -1.037 54.281 56.100 -1.303 0.000 1.026 458 R CB -0.152 29.399 30.300 -1.249 0.000 0.948 458 R HN 0.234 nan 8.270 nan 0.000 0.417 459 P HA -0.102 nan 4.420 nan 0.000 0.262 459 P C -0.241 176.906 177.300 -0.255 0.000 1.182 459 P CA -0.005 62.894 63.100 -0.336 0.000 0.761 459 P CB 0.924 32.467 31.700 -0.263 0.000 0.795 460 V N 2.493 122.294 119.914 -0.188 0.000 3.048 460 V HA 0.063 4.184 4.120 0.000 0.000 0.241 460 V C 0.880 176.902 176.094 -0.119 0.000 1.129 460 V CA 1.068 63.283 62.300 -0.141 0.000 1.128 460 V CB -0.465 31.288 31.823 -0.117 0.000 0.849 460 V HN 0.503 nan 8.190 nan 0.000 0.475 461 N N 0.320 118.945 118.700 -0.125 0.000 2.604 461 N HA 0.152 4.892 4.740 0.000 0.000 0.297 461 N C 0.530 175.961 175.510 -0.131 0.000 1.266 461 N CA -0.279 52.702 53.050 -0.115 0.000 0.961 461 N CB 0.855 39.276 38.487 -0.110 0.000 1.166 461 N HN -0.008 nan 8.380 nan 0.000 0.601 462 D N -0.033 120.287 120.400 -0.132 0.000 2.144 462 D HA -0.044 4.596 4.640 0.000 0.000 0.199 462 D C -0.242 175.943 176.300 -0.190 0.000 0.984 462 D CA 1.666 55.574 54.000 -0.154 0.000 0.834 462 D CB 0.326 41.026 40.800 -0.166 0.000 0.955 462 D HN 0.337 nan 8.370 nan 0.000 0.465 463 M N -0.277 119.207 119.600 -0.194 0.000 2.501 463 M HA 0.304 4.784 4.480 0.000 0.000 0.293 463 M C -0.610 175.577 176.300 -0.188 0.000 1.192 463 M CA -0.989 54.182 55.300 -0.216 0.000 0.886 463 M CB 2.285 34.744 32.600 -0.235 0.000 1.710 463 M HN -0.306 nan 8.290 nan 0.000 0.457 464 N N 1.016 119.588 118.700 -0.214 0.000 2.413 464 N HA 0.521 5.262 4.740 0.000 0.000 0.266 464 N C -0.631 174.762 175.510 -0.196 0.000 1.238 464 N CA -0.375 52.550 53.050 -0.207 0.000 0.972 464 N CB 0.720 39.058 38.487 -0.248 0.000 1.210 464 N HN 0.569 nan 8.380 nan 0.000 0.547 465 I N 1.144 121.600 120.570 -0.190 0.000 2.618 465 I HA 0.038 4.208 4.170 0.000 0.000 0.284 465 I C 0.999 176.989 176.117 -0.211 0.000 1.146 465 I CA -0.258 60.938 61.300 -0.173 0.000 1.425 465 I CB 0.304 38.210 38.000 -0.156 0.000 1.383 465 I HN 0.431 nan 8.210 nan 0.000 0.562 466 A N 5.607 128.322 122.820 -0.176 0.000 2.366 466 A HA 0.556 4.877 4.320 0.000 0.000 0.249 466 A C 0.160 177.678 177.584 -0.110 0.000 1.084 466 A CA -0.084 51.872 52.037 -0.135 0.000 0.794 466 A CB 0.397 19.332 19.000 -0.108 0.000 1.034 466 A HN 0.810 nan 8.150 nan 0.000 0.491 467 S N -0.356 115.394 115.700 0.083 0.000 2.550 467 S HA 0.866 5.336 4.470 0.000 0.000 0.270 467 S C -0.102 174.690 174.600 0.321 0.000 1.145 467 S CA 0.194 58.485 58.200 0.151 0.000 0.852 467 S CB 1.396 64.584 63.200 -0.020 0.000 1.119 467 S HN 2.419 nan 8.310 nan 0.000 0.465 468 G N 0.063 109.007 108.800 0.241 0.000 2.492 468 G HA2 0.286 4.246 3.960 0.000 0.000 0.065 468 G HA3 0.286 4.246 3.960 0.000 0.000 0.065 468 G C -1.387 173.498 174.900 -0.025 0.000 0.956 468 G CA 0.275 45.437 45.100 0.104 0.000 1.223 468 G HN 1.405 nan 8.290 nan 0.000 0.511 469 C N 2.436 121.579 119.300 -0.263 0.000 2.521 469 C HA 0.521 4.981 4.460 0.000 0.000 0.291 469 C C -1.336 173.465 174.990 -0.315 0.000 1.074 469 C CA -0.739 58.187 59.018 -0.153 0.000 1.495 469 C CB 1.202 28.990 27.740 0.080 0.000 1.862 469 C HN 0.460 nan 8.230 nan 0.000 0.418 470 P HA -0.061 nan 4.420 nan 0.000 0.217 470 P C 0.517 177.772 177.300 -0.075 0.000 1.150 470 P CA 1.288 64.335 63.100 -0.089 0.000 0.832 470 P CB 0.197 31.913 31.700 0.027 0.000 0.787 471 L N -2.343 118.857 121.223 -0.039 0.000 3.096 471 L HA 0.250 4.590 4.340 0.000 0.000 0.247 471 L C 1.163 178.159 176.870 0.210 0.000 1.321 471 L CA -0.462 54.369 54.840 -0.016 0.000 1.044 471 L CB -0.433 41.544 42.059 -0.137 0.000 1.434 471 L HN -0.110 nan 8.230 nan 0.000 0.533 472 F N 0.879 120.841 119.950 0.020 0.000 2.069 472 F HA -0.166 4.361 4.527 0.000 0.000 0.298 472 F C 0.960 176.779 175.800 0.031 0.000 1.113 472 F CA 0.646 58.653 58.000 0.012 0.000 1.214 472 F CB 0.197 39.178 39.000 -0.033 0.000 0.978 472 F HN 0.303 nan 8.300 nan 0.000 0.474 473 C N 0.896 120.210 119.300 0.024 0.000 2.811 473 C HA 0.454 4.914 4.460 0.000 0.000 0.352 473 C C -2.717 172.168 174.990 -0.176 0.000 1.098 473 C CA -1.708 57.197 59.018 -0.187 0.000 1.295 473 C CB 0.954 28.482 27.740 -0.353 0.000 1.758 473 C HN 0.055 nan 8.230 nan 0.000 0.488 474 P HA 0.062 nan 4.420 nan 0.000 0.264 474 P C 0.803 177.954 177.300 -0.247 0.000 1.193 474 P CA 0.277 63.016 63.100 -0.601 0.000 0.763 474 P CB 0.712 32.121 31.700 -0.485 0.000 0.810 475 V N 2.748 122.572 119.914 -0.150 0.000 2.453 475 V HA -0.292 3.829 4.120 0.000 0.000 0.252 475 V C 2.172 178.257 176.094 -0.014 0.000 1.068 475 V CA 2.744 65.032 62.300 -0.021 0.000 1.070 475 V CB -1.307 30.528 31.823 0.020 0.000 0.664 475 V HN 0.698 nan 8.190 nan 0.000 0.461 476 S N -0.124 115.544 115.700 -0.053 0.000 2.371 476 S HA -0.226 4.244 4.470 0.000 0.000 0.224 476 S C 1.997 176.591 174.600 -0.010 0.000 1.029 476 S CA 1.387 59.574 58.200 -0.022 0.000 0.978 476 S CB -0.367 62.813 63.200 -0.033 0.000 0.833 476 S HN 0.615 nan 8.310 nan 0.000 0.466 477 K N 1.333 121.703 120.400 -0.051 0.000 2.020 477 K HA -0.191 4.129 4.320 0.000 0.000 0.212 477 K C 1.731 178.368 176.600 0.062 0.000 1.050 477 K CA 1.836 58.114 56.287 -0.015 0.000 0.929 477 K CB -0.416 32.025 32.500 -0.098 0.000 0.714 477 K HN 0.715 nan 8.250 nan 0.000 0.443 478 M N -1.221 118.367 119.600 -0.020 0.000 2.313 478 M HA 0.337 4.817 4.480 0.000 0.000 0.212 478 M C 1.549 177.912 176.300 0.106 0.000 1.217 478 M CA 0.985 56.318 55.300 0.055 0.000 1.875 478 M CB -0.898 31.627 32.600 -0.125 0.000 1.110 478 M HN 0.166 nan 8.290 nan 0.000 0.905 479 E N 0.189 120.479 120.200 0.151 0.000 3.442 479 E HA -0.395 3.955 4.350 0.000 0.000 0.345 479 E C 2.069 178.785 176.600 0.194 0.000 1.218 479 E CA 4.447 61.032 56.400 0.308 0.000 1.674 479 E CB -2.438 27.432 29.700 0.283 0.000 1.582 479 E HN 1.378 nan 8.360 nan 0.000 0.332 480 A N -0.205 122.689 122.820 0.124 0.000 1.853 480 A HA -0.042 4.278 4.320 0.000 0.000 0.255 480 A C 2.374 180.005 177.584 0.078 0.000 2.273 480 A CA 5.115 57.201 52.037 0.082 0.000 0.797 480 A CB -1.241 17.791 19.000 0.053 0.000 0.844 480 A HN 2.334 nan 8.150 nan 0.000 0.520 481 K N -4.167 116.278 120.400 0.075 0.000 2.014 481 K HA 0.425 4.745 4.320 0.000 0.000 0.305 481 K C 0.491 177.116 176.600 0.042 0.000 1.580 481 K CA 1.024 57.342 56.287 0.051 0.000 0.794 481 K CB -0.762 31.756 32.500 0.030 0.000 3.275 481 K HN 1.139 nan 8.250 nan 0.000 1.056 482 N N -0.688 118.021 118.700 0.015 0.000 1.673 482 N HA -0.174 4.566 4.740 0.000 0.000 0.120 482 N C 0.581 176.030 175.510 -0.101 0.000 0.843 482 N CA 1.895 54.928 53.050 -0.029 0.000 0.859 482 N CB -1.298 37.218 38.487 0.049 0.000 0.883 482 N HN 0.709 nan 8.380 nan 0.000 0.676 483 S N -1.802 113.740 115.700 -0.263 0.000 2.578 483 S HA 0.262 4.732 4.470 0.000 0.000 0.231 483 S C 0.507 174.901 174.600 -0.343 0.000 0.994 483 S CA -0.285 57.734 58.200 -0.303 0.000 0.956 483 S CB -0.000 62.989 63.200 -0.350 0.000 0.870 483 S HN 0.435 nan 8.310 nan 0.000 0.494 484 Y N 1.284 121.552 120.300 -0.053 0.000 2.314 484 Y HA 0.179 4.729 4.550 0.000 0.000 0.294 484 Y C 0.981 176.803 175.900 -0.131 0.000 1.119 484 Y CA 0.107 58.166 58.100 -0.069 0.000 1.179 484 Y CB -0.101 38.305 38.460 -0.090 0.000 1.025 484 Y HN 0.008 nan 8.280 nan 0.000 0.541 485 V N 2.011 121.904 119.914 -0.035 0.000 2.394 485 V HA 0.444 4.564 4.120 0.000 0.000 0.282 485 V C -0.234 175.831 176.094 -0.048 0.000 1.031 485 V CA -0.866 61.344 62.300 -0.150 0.000 0.881 485 V CB 1.375 33.081 31.823 -0.195 0.000 0.982 485 V HN 0.122 nan 8.190 nan 0.000 0.451 486 R N 3.284 123.771 120.500 -0.022 0.000 2.548 486 R HA 0.325 4.665 4.340 0.000 0.000 0.280 486 R C -0.959 175.360 176.300 0.031 0.000 1.061 486 R CA -0.482 55.625 56.100 0.013 0.000 0.915 486 R CB 1.338 31.652 30.300 0.023 0.000 1.210 486 R HN 0.811 nan 8.270 nan 0.000 0.442 487 D N 3.274 123.693 120.400 0.030 0.000 2.708 487 D HA -0.212 4.428 4.640 0.000 0.000 0.236 487 D C -0.501 175.820 176.300 0.035 0.000 1.146 487 D CA 1.877 55.898 54.000 0.035 0.000 0.662 487 D CB -0.618 40.206 40.800 0.040 0.000 1.059 487 D HN 0.926 nan 8.370 nan 0.000 0.428 488 D N -1.676 118.753 120.400 0.048 0.000 2.751 488 D HA -0.207 4.433 4.640 0.000 0.000 0.233 488 D C -0.550 175.786 176.300 0.060 0.000 1.149 488 D CA 1.498 55.550 54.000 0.086 0.000 0.682 488 D CB -0.782 40.065 40.800 0.078 0.000 1.068 488 D HN 0.703 nan 8.370 nan 0.000 0.429 489 A N -0.262 122.540 122.820 -0.030 0.000 2.574 489 A HA 0.745 5.065 4.320 0.000 0.000 0.297 489 A C -0.304 177.128 177.584 -0.253 0.000 1.062 489 A CA -0.514 51.434 52.037 -0.148 0.000 0.686 489 A CB 1.300 20.186 19.000 -0.190 0.000 1.285 489 A HN 0.612 nan 8.150 nan 0.000 0.403 490 I N -2.290 118.047 120.570 -0.389 0.000 2.892 490 I HA 0.918 5.088 4.170 0.000 0.000 0.306 490 I C -1.584 174.303 176.117 -0.385 0.000 1.078 490 I CA -1.050 60.071 61.300 -0.299 0.000 1.032 490 I CB 2.126 39.884 38.000 -0.403 0.000 1.229 490 I HN 0.405 nan 8.210 nan 0.000 0.435 491 F N 4.297 124.190 119.950 -0.094 0.000 2.493 491 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 491 F C -0.250 175.540 175.800 -0.016 0.000 1.126 491 F CA -0.724 57.236 58.000 -0.066 0.000 0.937 491 F CB 1.839 40.809 39.000 -0.050 0.000 1.146 491 F HN 0.177 nan 8.300 nan 0.000 0.442 492 I N 3.262 123.923 120.570 0.151 0.000 2.412 492 I HA 0.373 4.543 4.170 0.000 0.000 0.296 492 I C -0.390 175.845 176.117 0.197 0.000 0.987 492 I CA -0.800 60.620 61.300 0.199 0.000 1.180 492 I CB 1.828 39.983 38.000 0.258 0.000 1.340 492 I HN 0.570 nan 8.210 nan 0.000 0.455 493 K N 4.626 125.119 120.400 0.154 0.000 2.345 493 K HA 0.800 5.121 4.320 0.000 0.000 0.255 493 K C -1.309 175.343 176.600 0.087 0.000 0.934 493 K CA -0.496 55.838 56.287 0.078 0.000 0.801 493 K CB 2.260 34.766 32.500 0.010 0.000 1.137 493 K HN 0.755 nan 8.250 nan 0.000 0.424 494 A N 5.068 127.923 122.820 0.059 0.000 2.355 494 A HA 0.676 4.996 4.320 0.000 0.000 0.317 494 A C -0.953 176.636 177.584 0.009 0.000 1.094 494 A CA -0.835 51.236 52.037 0.058 0.000 0.764 494 A CB 0.562 19.641 19.000 0.132 0.000 1.230 494 A HN 0.727 nan 8.150 nan 0.000 0.448 495 I N 2.860 123.437 120.570 0.012 0.000 2.439 495 I HA 0.287 4.457 4.170 0.000 0.000 0.283 495 I C -0.890 175.231 176.117 0.007 0.000 1.023 495 I CA -0.764 60.545 61.300 0.015 0.000 1.100 495 I CB 2.005 40.001 38.000 -0.006 0.000 1.238 495 I HN 0.286 nan 8.210 nan 0.000 0.445 496 V N 5.158 125.127 119.914 0.092 0.000 2.348 496 V HA 0.130 4.250 4.120 0.000 0.000 0.270 496 V C 0.385 176.508 176.094 0.048 0.000 1.037 496 V CA -0.524 61.823 62.300 0.079 0.000 0.872 496 V CB 1.305 33.286 31.823 0.264 0.000 1.002 496 V HN 0.703 nan 8.190 nan 0.000 0.464 497 D N 4.283 124.664 120.400 -0.032 0.000 2.493 497 D HA 0.037 4.678 4.640 0.000 0.000 0.240 497 D C 0.556 176.841 176.300 -0.025 0.000 1.142 497 D CA 0.077 54.056 54.000 -0.036 0.000 0.872 497 D CB 1.191 41.944 40.800 -0.078 0.000 1.173 497 D HN 0.502 nan 8.370 nan 0.000 0.467 498 L N 3.121 124.346 121.223 0.003 0.000 2.700 498 L HA 0.084 4.425 4.340 0.000 0.000 0.234 498 L C 0.850 177.715 176.870 -0.007 0.000 1.156 498 L CA -0.202 54.650 54.840 0.019 0.000 0.946 498 L CB 0.024 42.117 42.059 0.057 0.000 1.216 498 L HN 0.257 nan 8.230 nan 0.000 0.493 499 T N 0.981 115.515 114.554 -0.034 0.000 2.871 499 T HA 0.263 4.613 4.350 0.000 0.000 0.296 499 T C 1.281 175.952 174.700 -0.047 0.000 0.998 499 T CA 1.108 63.185 62.100 -0.037 0.000 1.162 499 T CB 0.976 69.815 68.868 -0.048 0.000 0.947 499 T HN 0.636 nan 8.240 nan 0.000 0.536 500 G N 2.558 111.341 108.800 -0.030 0.000 2.234 500 G HA2 -0.200 3.760 3.960 0.000 0.000 0.235 500 G HA3 -0.200 3.760 3.960 0.000 0.000 0.235 500 G C 0.129 175.019 174.900 -0.016 0.000 0.997 500 G CA -0.176 44.905 45.100 -0.031 0.000 0.623 500 G HN 0.628 nan 8.290 nan 0.000 0.514 501 L N 0.000 121.222 121.223 -0.001 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.854 54.840 0.023 0.000 0.813 501 L CB 0.000 42.097 42.059 0.064 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502