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 1aqc_1_B DATA FIRST_RESID 330 DATA SEQUENCE IIFAANYLGS TQLLXXXXXX XNVRXXQAQE AVSRIKXAQK LAXXXXXXXX DATA SEQUENCE XXXXXXTEVD LFILTQRIKV LNADTQETXX DHPLRTISYI ADIGNIVVLX DATA SEQUENCE ARRRXXXXXX XXXXXXXXXX XXXXXXYKXI CHVFESEDAQ LIAQSIGQAF DATA SEQUENCE SVAYQEFLRA NGINP 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 330 I HA 0.000 nan 4.170 nan 0.000 0.288 330 I C 0.000 175.835 176.117 -0.471 0.000 1.063 330 I CA 0.000 61.053 61.300 -0.412 0.000 1.566 330 I CB 0.000 37.797 38.000 -0.339 0.000 1.214 331 I N 5.571 125.799 120.570 -0.569 0.000 2.533 331 I HA 0.560 4.730 4.170 0.001 0.000 0.290 331 I C -1.184 174.578 176.117 -0.591 0.000 1.056 331 I CA -0.425 60.644 61.300 -0.385 0.000 1.057 331 I CB 2.000 39.908 38.000 -0.153 0.000 1.240 331 I HN 0.255 nan 8.210 nan 0.000 0.423 332 F N 3.402 123.319 119.950 -0.055 0.000 2.611 332 F HA 0.795 5.323 4.527 0.000 0.000 0.324 332 F C 0.268 176.038 175.800 -0.049 0.000 1.061 332 F CA -0.805 57.161 58.000 -0.056 0.000 0.954 332 F CB 1.820 40.773 39.000 -0.079 0.000 1.301 332 F HN 0.352 nan 8.300 nan 0.000 0.482 333 A N 0.885 123.814 122.820 0.181 0.000 2.324 333 A HA 0.968 5.288 4.320 0.001 0.000 0.330 333 A C -0.982 176.647 177.584 0.075 0.000 1.165 333 A CA -0.086 52.006 52.037 0.092 0.000 0.813 333 A CB 0.933 19.978 19.000 0.075 0.000 1.197 333 A HN 1.206 nan 8.150 nan 0.000 0.484 334 A N 1.953 124.812 122.820 0.065 0.000 2.581 334 A HA 0.733 5.053 4.320 0.001 0.000 0.290 334 A C -1.345 176.327 177.584 0.147 0.000 1.119 334 A CA -0.864 51.226 52.037 0.089 0.000 0.670 334 A CB 1.027 20.061 19.000 0.057 0.000 1.280 334 A HN 0.720 nan 8.150 nan 0.000 0.425 335 N N 0.837 119.648 118.700 0.184 0.000 2.424 335 N HA 0.295 5.035 4.740 0.001 0.000 0.271 335 N C -1.588 174.089 175.510 0.280 0.000 0.985 335 N CA -0.081 53.082 53.050 0.189 0.000 0.921 335 N CB 1.618 40.168 38.487 0.104 0.000 1.149 335 N HN 0.633 nan 8.380 nan 0.000 0.492 336 Y N 3.317 123.750 120.300 0.221 0.000 2.537 336 Y HA 0.050 4.601 4.550 0.000 0.000 0.339 336 Y C 0.883 176.804 175.900 0.035 0.000 1.066 336 Y CA 0.199 58.410 58.100 0.185 0.000 1.357 336 Y CB 0.285 38.841 38.460 0.159 0.000 1.175 336 Y HN 0.517 nan 8.280 nan 0.000 0.525 337 L N 4.770 125.569 121.223 -0.706 0.000 2.187 337 L HA 0.370 4.710 4.340 0.001 0.000 0.197 337 L C 1.248 177.653 176.870 -0.776 0.000 1.090 337 L CA 0.790 55.296 54.840 -0.557 0.000 0.781 337 L CB -0.478 41.389 42.059 -0.320 0.000 0.956 337 L HN 0.802 nan 8.230 nan 0.000 0.463 338 G N -1.564 106.662 108.800 -0.957 0.000 2.428 338 G HA2 0.481 4.442 3.960 0.001 0.000 0.304 338 G HA3 0.481 4.442 3.960 0.001 0.000 0.304 338 G C -1.670 173.088 174.900 -0.236 0.000 1.303 338 G CA -0.282 44.490 45.100 -0.547 0.000 0.825 338 G HN -0.030 nan 8.290 nan 0.000 0.484 339 S N -1.058 114.640 115.700 -0.005 0.000 2.537 339 S HA 0.852 5.322 4.470 0.001 0.000 0.270 339 S C -0.339 174.261 174.600 -0.000 0.000 1.142 339 S CA -0.139 58.092 58.200 0.052 0.000 0.870 339 S CB 1.907 65.246 63.200 0.231 0.000 1.112 339 S HN 1.402 nan 8.310 nan 0.000 0.466 340 T N -0.089 114.442 114.554 -0.037 0.000 2.888 340 T HA 0.796 5.146 4.350 0.001 0.000 0.288 340 T C -1.159 173.514 174.700 -0.045 0.000 1.063 340 T CA -0.872 61.207 62.100 -0.033 0.000 1.010 340 T CB 1.506 70.352 68.868 -0.037 0.000 1.214 340 T HN 0.530 nan 8.240 nan 0.000 0.533 341 Q N -0.173 119.608 119.800 -0.033 0.000 2.423 341 Q HA 0.744 5.084 4.340 0.001 0.000 0.278 341 Q C -1.440 174.542 176.000 -0.031 0.000 1.097 341 Q CA -0.863 54.920 55.803 -0.033 0.000 0.809 341 Q CB 2.774 31.501 28.738 -0.019 0.000 1.391 341 Q HN 0.565 nan 8.270 nan 0.000 0.428 342 L N 2.074 123.277 121.223 -0.033 0.000 2.371 342 L HA 0.638 4.978 4.340 0.001 0.000 0.262 342 L C -0.898 175.956 176.870 -0.026 0.000 1.006 342 L CA -0.946 53.874 54.840 -0.032 0.000 0.818 342 L CB 1.760 43.794 42.059 -0.041 0.000 1.354 342 L HN 0.554 nan 8.230 nan 0.000 0.415 352 V N 2.048 121.906 119.914 -0.093 0.000 2.488 352 V HA 0.055 4.175 4.120 0.001 0.000 0.246 352 V C 1.588 177.590 176.094 -0.153 0.000 1.046 352 V CA 1.182 63.422 62.300 -0.100 0.000 1.053 352 V CB -0.414 31.357 31.823 -0.088 0.000 0.679 352 V HN 0.228 nan 8.190 nan 0.000 0.458 357 A N 1.132 123.939 122.820 -0.022 0.000 1.898 357 A HA -0.179 4.141 4.320 0.001 0.000 0.216 357 A C 1.971 179.576 177.584 0.036 0.000 1.181 357 A CA 1.467 53.537 52.037 0.056 0.000 0.620 357 A CB -0.295 18.808 19.000 0.172 0.000 0.819 357 A HN 0.265 nan 8.150 nan 0.000 0.442 358 Q N -0.407 119.406 119.800 0.021 0.000 1.993 358 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 358 Q C 2.096 178.095 176.000 -0.002 0.000 0.984 358 Q CA 2.007 57.817 55.803 0.012 0.000 0.837 358 Q CB -0.300 28.442 28.738 0.006 0.000 0.902 358 Q HN 0.828 nan 8.270 nan 0.000 0.423 359 E N -0.468 119.725 120.200 -0.011 0.000 2.130 359 E HA -0.220 4.131 4.350 0.001 0.000 0.196 359 E C 1.750 178.339 176.600 -0.018 0.000 0.998 359 E CA 1.078 57.468 56.400 -0.017 0.000 0.806 359 E CB -0.022 29.665 29.700 -0.023 0.000 0.738 359 E HN 0.381 nan 8.360 nan 0.000 0.459 360 A N 0.255 123.066 122.820 -0.016 0.000 1.898 360 A HA -0.123 4.197 4.320 0.001 0.000 0.216 360 A C 2.386 179.956 177.584 -0.024 0.000 1.181 360 A CA 1.337 53.361 52.037 -0.021 0.000 0.620 360 A CB -0.575 18.416 19.000 -0.015 0.000 0.819 360 A HN 0.210 nan 8.150 nan 0.000 0.442 361 V N -0.293 119.614 119.914 -0.012 0.000 2.261 361 V HA -0.235 3.886 4.120 0.001 0.000 0.246 361 V C 2.813 178.893 176.094 -0.023 0.000 1.047 361 V CA 2.379 64.669 62.300 -0.016 0.000 1.015 361 V CB -0.933 30.891 31.823 0.001 0.000 0.642 361 V HN 0.552 nan 8.190 nan 0.000 0.446 362 S N -0.565 115.124 115.700 -0.018 0.000 2.359 362 S HA -0.202 4.269 4.470 0.001 0.000 0.224 362 S C 2.160 176.745 174.600 -0.024 0.000 1.035 362 S CA 1.311 59.500 58.200 -0.019 0.000 1.018 362 S CB -0.336 62.855 63.200 -0.015 0.000 0.876 362 S HN 0.420 nan 8.310 nan 0.000 0.448 363 R N 0.771 121.256 120.500 -0.026 0.000 2.113 363 R HA -0.077 4.263 4.340 0.001 0.000 0.244 363 R C 2.081 178.358 176.300 -0.038 0.000 1.142 363 R CA 1.236 57.319 56.100 -0.029 0.000 0.953 363 R CB -1.312 28.970 30.300 -0.029 0.000 0.860 363 R HN 0.375 nan 8.270 nan 0.000 0.438 364 I N 1.169 121.709 120.570 -0.050 0.000 2.226 364 I HA -0.180 3.991 4.170 0.001 0.000 0.245 364 I C 1.296 177.376 176.117 -0.060 0.000 1.100 364 I CA 1.037 62.294 61.300 -0.072 0.000 1.374 364 I CB -0.425 37.512 38.000 -0.105 0.000 1.057 364 I HN -0.030 nan 8.210 nan 0.000 0.413 368 Q N 0.867 120.644 119.800 -0.039 0.000 2.045 368 Q HA -0.248 4.092 4.340 0.001 0.000 0.206 368 Q C 1.874 177.860 176.000 -0.022 0.000 0.991 368 Q CA 2.128 57.910 55.803 -0.034 0.000 0.851 368 Q CB -0.423 28.292 28.738 -0.038 0.000 0.911 368 Q HN 0.803 nan 8.270 nan 0.000 0.418 369 K N 0.540 120.928 120.400 -0.020 0.000 2.442 369 K HA -0.093 4.228 4.320 0.001 0.000 0.198 369 K C 1.597 178.190 176.600 -0.012 0.000 1.044 369 K CA 0.981 57.260 56.287 -0.014 0.000 0.948 369 K CB -0.001 32.491 32.500 -0.013 0.000 0.762 369 K HN 0.174 nan 8.250 nan 0.000 0.472 370 L N 0.339 121.555 121.223 -0.013 0.000 2.463 370 L HA 0.243 4.584 4.340 0.001 0.000 0.219 370 L C 1.308 178.173 176.870 -0.008 0.000 1.088 370 L CA -0.161 54.673 54.840 -0.010 0.000 0.849 370 L CB 0.108 42.161 42.059 -0.010 0.000 1.012 370 L HN 0.267 nan 8.230 nan 0.000 0.468 387 E N 2.025 122.288 120.200 0.106 0.000 2.290 387 E HA 0.493 4.843 4.350 0.001 0.000 0.277 387 E C 0.248 176.909 176.600 0.102 0.000 1.035 387 E CA -0.591 55.870 56.400 0.101 0.000 0.873 387 E CB 1.046 30.786 29.700 0.068 0.000 1.029 387 E HN 0.524 nan 8.360 nan 0.000 0.419 388 V N -0.537 119.447 119.914 0.118 0.000 3.141 388 V HA 0.598 4.718 4.120 0.001 0.000 0.312 388 V C -0.978 175.149 176.094 0.054 0.000 1.157 388 V CA -1.097 61.256 62.300 0.089 0.000 1.041 388 V CB 2.502 34.401 31.823 0.128 0.000 1.071 388 V HN 0.402 nan 8.190 nan 0.000 0.441 389 D N 1.439 121.855 120.400 0.027 0.000 2.649 389 D HA 0.682 5.322 4.640 0.001 0.000 0.249 389 D C -1.160 175.142 176.300 0.004 0.000 1.112 389 D CA -0.006 54.005 54.000 0.019 0.000 0.850 389 D CB 1.999 42.810 40.800 0.019 0.000 1.399 389 D HN 0.531 nan 8.370 nan 0.000 0.503 390 L N 2.290 123.511 121.223 -0.002 0.000 2.265 390 L HA 0.389 4.729 4.340 0.001 0.000 0.289 390 L C -0.236 176.665 176.870 0.051 0.000 1.033 390 L CA -0.786 54.049 54.840 -0.008 0.000 0.814 390 L CB 0.527 42.523 42.059 -0.105 0.000 1.203 390 L HN 0.266 nan 8.230 nan 0.000 0.423 391 F N 5.146 125.058 119.950 -0.064 0.000 2.404 391 F HA 0.570 5.097 4.527 0.000 0.000 0.359 391 F C -0.127 175.650 175.800 -0.038 0.000 1.134 391 F CA -0.377 57.586 58.000 -0.063 0.000 1.160 391 F CB 0.202 39.171 39.000 -0.052 0.000 1.186 391 F HN 0.307 nan 8.300 nan 0.000 0.526 392 I N 7.133 127.396 120.570 -0.511 0.000 2.385 392 I HA 0.431 4.601 4.170 0.001 0.000 0.294 392 I C -0.796 174.905 176.117 -0.695 0.000 0.988 392 I CA -0.752 60.300 61.300 -0.414 0.000 1.265 392 I CB 1.634 39.515 38.000 -0.199 0.000 1.388 392 I HN 0.609 nan 8.210 nan 0.000 0.480 393 L N 4.045 125.006 121.223 -0.436 0.000 2.600 393 L HA 0.339 4.679 4.340 0.001 0.000 0.257 393 L C 1.016 177.847 176.870 -0.065 0.000 1.048 393 L CA -0.223 54.434 54.840 -0.305 0.000 0.869 393 L CB 2.138 44.048 42.059 -0.248 0.000 1.482 393 L HN 0.729 nan 8.230 nan 0.000 0.408 394 T N -2.406 112.144 114.554 -0.006 0.000 2.951 394 T HA -0.064 4.286 4.350 0.001 0.000 0.268 394 T C 1.060 175.822 174.700 0.104 0.000 1.073 394 T CA 1.073 63.210 62.100 0.061 0.000 1.134 394 T CB -0.146 68.761 68.868 0.066 0.000 0.884 394 T HN 0.587 nan 8.240 nan 0.000 0.479 395 Q N 1.485 121.352 119.800 0.112 0.000 2.096 395 Q HA 0.162 4.502 4.340 0.001 0.000 0.197 395 Q C 1.356 177.452 176.000 0.160 0.000 0.964 395 Q CA 0.987 56.872 55.803 0.137 0.000 0.838 395 Q CB 0.079 28.902 28.738 0.142 0.000 0.906 395 Q HN 0.802 nan 8.270 nan 0.000 0.444 396 R N -1.292 119.323 120.500 0.191 0.000 2.826 396 R HA 0.556 4.896 4.340 0.001 0.000 0.269 396 R C -1.174 175.258 176.300 0.219 0.000 1.031 396 R CA -0.829 55.400 56.100 0.215 0.000 0.900 396 R CB 0.679 31.112 30.300 0.221 0.000 1.318 396 R HN -0.156 nan 8.270 nan 0.000 0.447 397 I N 1.067 121.780 120.570 0.238 0.000 2.468 397 I HA 0.402 4.572 4.170 0.001 0.000 0.285 397 I C -0.794 175.466 176.117 0.239 0.000 1.039 397 I CA -0.677 60.751 61.300 0.212 0.000 1.074 397 I CB 1.537 39.638 38.000 0.169 0.000 1.228 397 I HN 0.590 nan 8.210 nan 0.000 0.436 398 K N 5.358 125.935 120.400 0.295 0.000 2.367 398 K HA 0.605 4.925 4.320 0.001 0.000 0.263 398 K C -1.072 175.585 176.600 0.095 0.000 1.000 398 K CA -0.446 55.939 56.287 0.163 0.000 0.891 398 K CB 1.709 34.260 32.500 0.085 0.000 1.117 398 K HN 0.347 nan 8.250 nan 0.000 0.443 399 V N 6.139 126.066 119.914 0.022 0.000 2.370 399 V HA 0.360 4.480 4.120 0.001 0.000 0.279 399 V C -0.414 175.659 176.094 -0.035 0.000 1.029 399 V CA -0.827 61.460 62.300 -0.021 0.000 0.870 399 V CB 0.801 32.606 31.823 -0.029 0.000 0.984 399 V HN 0.566 nan 8.190 nan 0.000 0.451 400 L N 3.511 124.722 121.223 -0.021 0.000 2.319 400 L HA 0.549 4.889 4.340 0.001 0.000 0.267 400 L C 0.367 177.232 176.870 -0.009 0.000 1.011 400 L CA -0.524 54.299 54.840 -0.028 0.000 0.818 400 L CB 1.130 43.171 42.059 -0.030 0.000 1.316 400 L HN 0.508 nan 8.230 nan 0.000 0.432 401 N N 0.851 119.543 118.700 -0.014 0.000 2.411 401 N HA 0.148 4.888 4.740 0.001 0.000 0.259 401 N C 0.773 176.288 175.510 0.008 0.000 1.103 401 N CA 0.455 53.508 53.050 0.004 0.000 0.954 401 N CB 1.749 40.233 38.487 -0.005 0.000 1.085 401 N HN 0.826 nan 8.380 nan 0.000 0.485 402 A N 3.999 126.832 122.820 0.023 0.000 1.884 402 A HA -0.274 4.046 4.320 0.001 0.000 0.219 402 A C 1.928 179.519 177.584 0.012 0.000 1.197 402 A CA 2.739 54.788 52.037 0.020 0.000 0.637 402 A CB -1.273 17.746 19.000 0.031 0.000 0.827 402 A HN 0.801 nan 8.150 nan 0.000 0.450 403 D N -1.775 118.633 120.400 0.014 0.000 2.234 403 D HA 0.040 4.680 4.640 0.001 0.000 0.205 403 D C 2.054 178.356 176.300 0.002 0.000 0.962 403 D CA 2.117 56.122 54.000 0.009 0.000 0.855 403 D CB -0.889 39.918 40.800 0.012 0.000 0.951 403 D HN 0.721 nan 8.370 nan 0.000 0.500 404 T N -4.911 109.643 114.554 -0.000 0.000 2.953 404 T HA 0.331 4.681 4.350 0.001 0.000 0.247 404 T C 2.058 176.749 174.700 -0.014 0.000 1.029 404 T CA 2.527 64.623 62.100 -0.007 0.000 1.144 404 T CB 0.020 68.883 68.868 -0.008 0.000 0.870 404 T HN 1.502 nan 8.240 nan 0.000 0.446 405 Q N -0.077 119.714 119.800 -0.016 0.000 2.498 405 Q HA -0.128 4.212 4.340 0.001 0.000 0.270 405 Q C -0.030 175.948 176.000 -0.037 0.000 0.936 405 Q CA 1.190 56.978 55.803 -0.026 0.000 1.078 405 Q CB -2.763 25.958 28.738 -0.027 0.000 1.322 405 Q HN 0.745 nan 8.270 nan 0.000 0.582 406 E N 0.880 121.060 120.200 -0.034 0.000 2.249 406 E HA 0.457 4.807 4.350 0.001 0.000 0.280 406 E C 0.364 176.933 176.600 -0.052 0.000 1.016 406 E CA 0.191 56.566 56.400 -0.042 0.000 0.830 406 E CB 1.276 30.955 29.700 -0.034 0.000 1.081 406 E HN 0.620 nan 8.360 nan 0.000 0.395 411 H N 3.041 122.173 119.070 0.102 0.000 2.556 411 H HA 0.435 4.991 4.556 0.000 0.000 0.310 411 H C -2.082 173.316 175.328 0.118 0.000 1.057 411 H CA -1.841 54.278 56.048 0.118 0.000 1.264 411 H CB 1.575 31.430 29.762 0.154 0.000 1.404 411 H HN -0.020 nan 8.280 nan 0.000 0.462 412 P HA -0.089 nan 4.420 nan 0.000 0.269 412 P C 1.168 178.568 177.300 0.167 0.000 1.252 412 P CA -0.007 63.196 63.100 0.172 0.000 0.780 412 P CB 0.599 32.377 31.700 0.131 0.000 0.829 413 L N 4.656 125.985 121.223 0.176 0.000 2.195 413 L HA -0.322 4.018 4.340 0.001 0.000 0.225 413 L C 2.233 179.164 176.870 0.102 0.000 1.096 413 L CA 2.426 57.378 54.840 0.186 0.000 0.814 413 L CB -0.438 41.743 42.059 0.203 0.000 0.901 413 L HN 0.512 nan 8.230 nan 0.000 0.446 414 R N -0.812 119.724 120.500 0.059 0.000 2.159 414 R HA -0.144 4.196 4.340 0.001 0.000 0.237 414 R C 1.643 177.919 176.300 -0.039 0.000 1.131 414 R CA 1.819 57.907 56.100 -0.019 0.000 0.982 414 R CB -1.071 29.232 30.300 0.005 0.000 0.868 414 R HN 0.561 nan 8.270 nan 0.000 0.453 415 T N -1.474 113.088 114.554 0.013 0.000 3.129 415 T HA 0.300 4.650 4.350 0.001 0.000 0.251 415 T C 0.842 175.512 174.700 -0.051 0.000 1.117 415 T CA -0.203 61.896 62.100 -0.002 0.000 1.034 415 T CB -0.077 68.831 68.868 0.065 0.000 0.968 415 T HN 0.113 nan 8.240 nan 0.000 0.526 416 I N 2.210 122.758 120.570 -0.036 0.000 2.392 416 I HA 0.340 4.510 4.170 0.001 0.000 0.295 416 I C 1.095 177.156 176.117 -0.094 0.000 0.985 416 I CA -0.703 60.587 61.300 -0.016 0.000 1.221 416 I CB 2.077 40.166 38.000 0.148 0.000 1.366 416 I HN 0.203 nan 8.210 nan 0.000 0.467 417 S N 4.483 120.156 115.700 -0.046 0.000 2.807 417 S HA 0.157 4.627 4.470 0.001 0.000 0.247 417 S C -0.052 174.590 174.600 0.070 0.000 1.078 417 S CA -0.031 58.113 58.200 -0.092 0.000 0.867 417 S CB 0.132 63.304 63.200 -0.046 0.000 0.797 417 S HN 0.541 nan 8.310 nan 0.000 0.515 418 Y N 0.471 120.790 120.300 0.031 0.000 2.462 418 Y HA 0.765 5.315 4.550 0.001 0.000 0.346 418 Y C -1.368 174.631 175.900 0.166 0.000 0.976 418 Y CA -1.661 56.502 58.100 0.105 0.000 1.044 418 Y CB 1.787 40.269 38.460 0.035 0.000 1.230 418 Y HN 0.271 nan 8.280 nan 0.000 0.455 419 I N 3.577 124.020 120.570 -0.212 0.000 2.619 419 I HA 0.860 5.030 4.170 0.001 0.000 0.292 419 I C -1.617 174.291 176.117 -0.349 0.000 1.100 419 I CA -0.561 60.658 61.300 -0.135 0.000 1.043 419 I CB 1.813 39.740 38.000 -0.122 0.000 1.239 419 I HN 0.654 nan 8.210 nan 0.000 0.420 420 A N 5.591 128.343 122.820 -0.113 0.000 2.515 420 A HA 0.701 5.022 4.320 0.001 0.000 0.298 420 A C -1.854 175.721 177.584 -0.015 0.000 1.059 420 A CA -0.618 51.375 52.037 -0.074 0.000 0.698 420 A CB 1.286 20.344 19.000 0.096 0.000 1.289 420 A HN 0.700 nan 8.150 nan 0.000 0.404 421 D N 2.365 122.747 120.400 -0.029 0.000 2.441 421 D HA 0.367 5.007 4.640 0.001 0.000 0.231 421 D C -0.812 175.488 176.300 -0.000 0.000 1.073 421 D CA -0.222 53.767 54.000 -0.020 0.000 0.850 421 D CB 1.071 41.840 40.800 -0.053 0.000 1.062 421 D HN 0.304 nan 8.370 nan 0.000 0.524 422 I N 2.238 122.817 120.570 0.015 0.000 2.412 422 I HA 0.345 4.516 4.170 0.001 0.000 0.279 422 I C 1.438 177.560 176.117 0.008 0.000 1.063 422 I CA -0.141 61.169 61.300 0.017 0.000 1.193 422 I CB 0.212 38.229 38.000 0.028 0.000 1.370 422 I HN 0.850 nan 8.210 nan 0.000 0.479 423 G N 6.846 115.646 108.800 -0.000 0.000 2.536 423 G HA2 -0.376 3.584 3.960 0.001 0.000 0.280 423 G HA3 -0.376 3.584 3.960 0.001 0.000 0.280 423 G C 0.417 175.312 174.900 -0.008 0.000 1.152 423 G CA 0.736 45.833 45.100 -0.004 0.000 0.970 423 G HN 0.750 nan 8.290 nan 0.000 0.549 424 N N 0.596 119.294 118.700 -0.003 0.000 2.322 424 N HA 0.357 5.097 4.740 0.001 0.000 0.194 424 N C 0.569 176.086 175.510 0.013 0.000 1.126 424 N CA 0.160 53.208 53.050 -0.003 0.000 0.845 424 N CB 0.450 38.936 38.487 -0.001 0.000 0.976 424 N HN 0.512 nan 8.380 nan 0.000 0.475 425 I N 0.677 121.259 120.570 0.020 0.000 2.676 425 I HA 0.391 4.561 4.170 0.001 0.000 0.309 425 I C -0.090 176.064 176.117 0.063 0.000 0.990 425 I CA -1.323 60.004 61.300 0.044 0.000 1.168 425 I CB 1.717 39.734 38.000 0.029 0.000 1.343 425 I HN -0.170 nan 8.210 nan 0.000 0.482 426 V N 4.707 124.697 119.914 0.127 0.000 2.577 426 V HA 0.432 4.552 4.120 0.001 0.000 0.303 426 V C -0.353 175.883 176.094 0.237 0.000 1.042 426 V CA -0.759 61.642 62.300 0.168 0.000 0.872 426 V CB 2.134 34.079 31.823 0.203 0.000 0.998 426 V HN 0.406 nan 8.190 nan 0.000 0.423 427 V N 5.786 125.806 119.914 0.176 0.000 2.357 427 V HA 0.553 4.673 4.120 0.001 0.000 0.284 427 V C -0.115 176.110 176.094 0.219 0.000 1.018 427 V CA -0.317 62.088 62.300 0.175 0.000 0.841 427 V CB 1.372 33.281 31.823 0.143 0.000 0.991 427 V HN 0.767 nan 8.190 nan 0.000 0.437 431 R N 0.691 121.136 120.500 -0.090 0.000 2.652 431 R HA 0.736 5.076 4.340 0.001 0.000 0.271 431 R C 0.715 177.033 176.300 0.030 0.000 1.129 431 R CA 0.276 56.360 56.100 -0.027 0.000 1.200 431 R CB -0.337 29.952 30.300 -0.018 0.000 1.146 431 R HN 1.525 nan 8.270 nan 0.000 0.581 432 R N 0.443 120.963 120.500 0.034 0.000 2.788 432 R HA -0.161 4.180 4.340 0.001 0.000 0.258 432 R C -0.136 176.216 176.300 0.088 0.000 0.895 432 R CA 1.627 57.760 56.100 0.055 0.000 0.702 432 R CB -1.543 28.790 30.300 0.055 0.000 1.661 432 R HN 0.895 nan 8.270 nan 0.000 0.520 460 C N 5.455 124.624 119.300 -0.218 0.000 2.344 460 C HA 0.606 5.066 4.460 0.001 0.000 0.326 460 C C -0.463 174.417 174.990 -0.184 0.000 1.201 460 C CA -0.602 58.325 59.018 -0.153 0.000 1.410 460 C CB 0.243 27.947 27.740 -0.059 0.000 2.070 460 C HN 0.530 nan 8.230 nan 0.000 0.445 461 H N 1.305 120.402 119.070 0.045 0.000 2.527 461 H HA 0.489 5.046 4.556 0.000 0.000 0.321 461 H C -0.450 174.679 175.328 -0.332 0.000 1.087 461 H CA -0.029 55.961 56.048 -0.097 0.000 1.337 461 H CB 1.548 31.319 29.762 0.015 0.000 1.440 461 H HN 0.411 nan 8.280 nan 0.000 0.490 462 V N 5.589 125.256 119.914 -0.411 0.000 2.417 462 V HA 0.298 4.419 4.120 0.001 0.000 0.291 462 V C -0.575 175.171 176.094 -0.580 0.000 1.024 462 V CA -0.553 61.537 62.300 -0.350 0.000 0.861 462 V CB 0.598 32.299 31.823 -0.203 0.000 0.985 462 V HN 0.476 nan 8.190 nan 0.000 0.436 463 F N 1.835 121.815 119.950 0.050 0.000 2.551 463 F HA 0.548 5.075 4.527 0.000 0.000 0.316 463 F C 0.144 175.951 175.800 0.012 0.000 1.089 463 F CA -0.800 57.224 58.000 0.041 0.000 0.915 463 F CB 1.792 40.852 39.000 0.099 0.000 1.186 463 F HN 0.409 nan 8.300 nan 0.000 0.456 464 E N 1.497 121.808 120.200 0.185 0.000 2.156 464 E HA 0.551 4.902 4.350 0.001 0.000 0.279 464 E C -1.268 175.393 176.600 0.101 0.000 0.965 464 E CA -0.229 56.231 56.400 0.100 0.000 0.789 464 E CB 1.487 31.217 29.700 0.050 0.000 1.098 464 E HN 0.592 nan 8.360 nan 0.000 0.397 465 S N 2.818 118.554 115.700 0.060 0.000 2.546 465 S HA 0.093 4.563 4.470 0.001 0.000 0.274 465 S C 0.514 175.112 174.600 -0.003 0.000 1.121 465 S CA -0.627 57.590 58.200 0.028 0.000 0.887 465 S CB 1.761 64.962 63.200 0.002 0.000 1.094 465 S HN 0.774 nan 8.310 nan 0.000 0.474 466 E N 1.723 121.921 120.200 -0.003 0.000 2.085 466 E HA -0.142 4.208 4.350 0.001 0.000 0.194 466 E C -0.483 176.091 176.600 -0.045 0.000 0.994 466 E CA 1.558 57.951 56.400 -0.011 0.000 0.801 466 E CB 0.088 29.790 29.700 0.004 0.000 0.743 466 E HN 0.676 nan 8.360 nan 0.000 0.453 467 D N -0.863 119.486 120.400 -0.085 0.000 2.795 467 D HA 0.251 4.891 4.640 0.001 0.000 0.335 467 D C 0.109 176.276 176.300 -0.222 0.000 1.262 467 D CA 0.134 54.036 54.000 -0.163 0.000 0.885 467 D CB 1.303 41.970 40.800 -0.222 0.000 1.047 467 D HN 0.230 nan 8.370 nan 0.000 0.500 468 A N 0.602 123.342 122.820 -0.133 0.000 1.902 468 A HA -0.259 4.061 4.320 0.001 0.000 0.217 468 A C 2.012 179.507 177.584 -0.147 0.000 1.181 468 A CA 1.248 53.216 52.037 -0.115 0.000 0.623 468 A CB -0.224 18.748 19.000 -0.047 0.000 0.818 468 A HN 0.433 nan 8.150 nan 0.000 0.443 469 Q N -1.046 118.672 119.800 -0.136 0.000 2.079 469 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 469 Q C 2.006 177.896 176.000 -0.183 0.000 0.974 469 Q CA 1.560 57.285 55.803 -0.130 0.000 0.840 469 Q CB -0.180 28.501 28.738 -0.096 0.000 0.898 469 Q HN 0.549 nan 8.270 nan 0.000 0.430 470 L N 0.682 121.753 121.223 -0.253 0.000 2.056 470 L HA -0.119 4.221 4.340 0.001 0.000 0.207 470 L C 1.974 178.565 176.870 -0.464 0.000 1.078 470 L CA 1.480 56.115 54.840 -0.342 0.000 0.749 470 L CB -0.442 41.358 42.059 -0.431 0.000 0.901 470 L HN 0.263 nan 8.230 nan 0.000 0.433 471 I N -0.369 119.874 120.570 -0.546 0.000 2.179 471 I HA -0.304 3.866 4.170 0.001 0.000 0.242 471 I C 2.578 178.543 176.117 -0.253 0.000 1.088 471 I CA 1.278 62.305 61.300 -0.455 0.000 1.357 471 I CB -0.667 37.124 38.000 -0.349 0.000 1.051 471 I HN 0.357 nan 8.210 nan 0.000 0.409 472 A N 0.108 122.801 122.820 -0.211 0.000 1.902 472 A HA -0.261 4.059 4.320 0.001 0.000 0.217 472 A C 2.233 179.695 177.584 -0.203 0.000 1.181 472 A CA 1.583 53.506 52.037 -0.190 0.000 0.623 472 A CB -0.640 18.269 19.000 -0.151 0.000 0.818 472 A HN 0.472 nan 8.150 nan 0.000 0.443 473 Q N -0.331 119.364 119.800 -0.175 0.000 2.084 473 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 473 Q C 2.435 178.351 176.000 -0.140 0.000 0.978 473 Q CA 1.779 57.498 55.803 -0.139 0.000 0.844 473 Q CB -0.177 28.494 28.738 -0.111 0.000 0.898 473 Q HN 0.659 nan 8.270 nan 0.000 0.426 474 S N 0.520 116.137 115.700 -0.138 0.000 2.383 474 S HA -0.068 4.402 4.470 0.001 0.000 0.227 474 S C 1.901 176.393 174.600 -0.180 0.000 1.026 474 S CA 0.810 58.957 58.200 -0.089 0.000 0.981 474 S CB -0.107 63.124 63.200 0.051 0.000 0.818 474 S HN 0.301 nan 8.310 nan 0.000 0.472 475 I N 1.436 121.838 120.570 -0.280 0.000 2.315 475 I HA -0.102 4.068 4.170 0.001 0.000 0.248 475 I C 2.672 178.316 176.117 -0.788 0.000 1.117 475 I CA 1.058 62.052 61.300 -0.510 0.000 1.404 475 I CB -0.867 36.810 38.000 -0.539 0.000 1.071 475 I HN 0.361 nan 8.210 nan 0.000 0.419 476 G N 0.174 108.656 108.800 -0.529 0.000 2.432 476 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 476 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 476 G C 1.604 176.427 174.900 -0.129 0.000 1.135 476 G CA 0.355 45.258 45.100 -0.329 0.000 0.767 476 G HN 0.279 nan 8.290 nan 0.000 0.550 477 Q N 0.432 120.158 119.800 -0.124 0.000 2.083 477 Q HA 0.057 4.398 4.340 0.001 0.000 0.198 477 Q C 3.006 179.001 176.000 -0.008 0.000 0.969 477 Q CA 1.258 57.040 55.803 -0.036 0.000 0.838 477 Q CB -0.678 28.038 28.738 -0.037 0.000 0.900 477 Q HN 0.438 nan 8.270 nan 0.000 0.436 478 A N 0.656 123.429 122.820 -0.078 0.000 1.908 478 A HA -0.181 4.139 4.320 0.001 0.000 0.218 478 A C 1.867 179.547 177.584 0.161 0.000 1.181 478 A CA 1.269 53.297 52.037 -0.014 0.000 0.627 478 A CB -0.722 18.217 19.000 -0.102 0.000 0.818 478 A HN 0.231 nan 8.150 nan 0.000 0.445 479 F N 1.047 121.002 119.950 0.009 0.000 2.095 479 F HA -0.145 4.383 4.527 0.001 0.000 0.298 479 F C 2.877 178.719 175.800 0.069 0.000 1.104 479 F CA 1.107 59.116 58.000 0.014 0.000 1.232 479 F CB -1.260 37.719 39.000 -0.034 0.000 0.987 479 F HN 0.191 nan 8.300 nan 0.000 0.475 480 S N 0.004 115.867 115.700 0.270 0.000 2.368 480 S HA -0.134 4.336 4.470 0.001 0.000 0.225 480 S C 2.396 177.124 174.600 0.213 0.000 1.030 480 S CA 1.334 59.668 58.200 0.223 0.000 0.999 480 S CB -0.675 62.610 63.200 0.142 0.000 0.844 480 S HN 0.155 nan 8.310 nan 0.000 0.459 481 V N 1.986 121.994 119.914 0.158 0.000 2.283 481 V HA -0.109 4.011 4.120 0.001 0.000 0.243 481 V C 2.688 178.870 176.094 0.147 0.000 1.039 481 V CA 1.605 63.978 62.300 0.121 0.000 1.016 481 V CB -1.244 30.627 31.823 0.078 0.000 0.650 481 V HN 0.538 nan 8.190 nan 0.000 0.449 482 A N -1.023 121.904 122.820 0.178 0.000 2.019 482 A HA -0.259 4.062 4.320 0.001 0.000 0.219 482 A C 2.159 179.898 177.584 0.258 0.000 1.164 482 A CA 1.933 54.085 52.037 0.192 0.000 0.644 482 A CB -0.715 18.400 19.000 0.192 0.000 0.805 482 A HN 0.654 nan 8.150 nan 0.000 0.449 483 Y N 0.407 120.783 120.300 0.128 0.000 2.263 483 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 483 Y C 2.336 178.351 175.900 0.192 0.000 1.130 483 Y CA 1.865 60.054 58.100 0.148 0.000 1.179 483 Y CB -0.491 38.017 38.460 0.080 0.000 0.998 483 Y HN 0.453 nan 8.280 nan 0.000 0.532 484 Q N -0.020 119.819 119.800 0.065 0.000 2.079 484 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 484 Q C 2.047 178.028 176.000 -0.030 0.000 0.974 484 Q CA 1.932 57.704 55.803 -0.051 0.000 0.840 484 Q CB -0.112 28.638 28.738 0.019 0.000 0.898 484 Q HN 0.595 nan 8.270 nan 0.000 0.430 485 E N -0.225 120.006 120.200 0.053 0.000 2.204 485 E HA -0.161 4.189 4.350 0.001 0.000 0.194 485 E C 1.543 178.178 176.600 0.059 0.000 0.989 485 E CA 0.534 56.965 56.400 0.052 0.000 0.824 485 E CB -0.048 29.703 29.700 0.084 0.000 0.756 485 E HN 0.244 nan 8.360 nan 0.000 0.477 486 F N 1.513 121.442 119.950 -0.034 0.000 2.084 486 F HA -0.157 4.371 4.527 0.000 0.000 0.296 486 F C 1.845 177.593 175.800 -0.087 0.000 1.111 486 F CA 1.310 59.294 58.000 -0.026 0.000 1.224 486 F CB -0.259 38.767 39.000 0.043 0.000 0.991 486 F HN -0.103 nan 8.300 nan 0.000 0.471 487 L N 0.144 121.209 121.223 -0.264 0.000 2.043 487 L HA -0.258 4.082 4.340 0.001 0.000 0.212 487 L C 2.709 179.420 176.870 -0.266 0.000 1.075 487 L CA 1.296 55.936 54.840 -0.333 0.000 0.752 487 L CB -0.881 40.997 42.059 -0.302 0.000 0.891 487 L HN 0.111 nan 8.230 nan 0.000 0.432 488 R N 0.343 120.735 120.500 -0.180 0.000 2.105 488 R HA -0.128 4.212 4.340 0.001 0.000 0.239 488 R C 2.307 178.522 176.300 -0.142 0.000 1.135 488 R CA 1.505 57.529 56.100 -0.127 0.000 0.967 488 R CB -0.934 29.321 30.300 -0.075 0.000 0.861 488 R HN 0.398 nan 8.270 nan 0.000 0.442 489 A N 1.463 124.174 122.820 -0.181 0.000 1.930 489 A HA -0.129 4.191 4.320 0.001 0.000 0.217 489 A C 1.374 178.835 177.584 -0.204 0.000 1.175 489 A CA 1.314 53.249 52.037 -0.170 0.000 0.627 489 A CB -0.350 18.552 19.000 -0.163 0.000 0.815 489 A HN 0.264 nan 8.150 nan 0.000 0.443 490 N N -0.433 118.079 118.700 -0.312 0.000 2.375 490 N HA 0.311 5.051 4.740 0.001 0.000 0.220 490 N C 0.949 176.357 175.510 -0.170 0.000 1.170 490 N CA 0.968 53.857 53.050 -0.267 0.000 0.833 490 N CB 0.095 38.346 38.487 -0.393 0.000 1.069 490 N HN 0.567 nan 8.380 nan 0.000 0.479 491 G N -0.055 108.663 108.800 -0.136 0.000 2.175 491 G HA2 -0.312 3.648 3.960 0.001 0.000 0.265 491 G HA3 -0.312 3.648 3.960 0.001 0.000 0.265 491 G C 0.080 174.926 174.900 -0.090 0.000 0.979 491 G CA 0.122 45.165 45.100 -0.094 0.000 0.663 491 G HN 0.364 nan 8.290 nan 0.000 0.533 492 I N 0.609 121.108 120.570 -0.118 0.000 2.353 492 I HA 0.293 4.463 4.170 0.001 0.000 0.293 492 I C 0.310 176.369 176.117 -0.097 0.000 0.992 492 I CA -0.960 60.280 61.300 -0.100 0.000 1.268 492 I CB 1.488 39.419 38.000 -0.114 0.000 1.387 492 I HN 0.110 nan 8.210 nan 0.000 0.478 493 N N 6.806 125.465 118.700 -0.068 0.000 2.408 493 N HA 0.431 5.171 4.740 0.001 0.000 0.257 493 N C -2.111 173.364 175.510 -0.059 0.000 1.064 493 N CA -0.672 52.344 53.050 -0.057 0.000 0.952 493 N CB 0.820 39.285 38.487 -0.038 0.000 1.093 493 N HN 0.505 nan 8.380 nan 0.000 0.490 494 P HA 0.000 nan 4.420 nan 0.000 0.216 494 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 494 P CB 0.000 31.636 31.700 -0.106 0.000 0.726