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 3a4r_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPLXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLRLRV DATA SEQUENCE QGKEKHQMLE ISLSPDSPLK VLMSHYEEAM GLSGHKLSFF FDGTKLSGKE DATA SEQUENCE LPADLGLESG DLIEVWG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 -4 G C 0.000 174.897 174.900 -0.004 0.000 0.946 -4 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 -3 P HA 0.184 4.602 4.420 -0.003 0.000 0.229 -3 P C -0.082 177.215 177.300 -0.005 0.000 1.160 -3 P CA 0.423 63.521 63.100 -0.004 0.000 0.777 -3 P CB 0.220 31.918 31.700 -0.004 0.000 0.814 342 R N 4.783 125.272 120.500 -0.019 0.000 2.338 342 R HA 0.588 5.095 4.340 -0.022 -0.180 0.317 342 R C -1.397 174.899 176.300 -0.007 0.000 0.968 342 R CA -1.139 54.952 56.100 -0.015 0.000 0.849 342 R CB 2.084 32.378 30.300 -0.010 0.000 1.128 342 R HN 0.025 8.286 8.270 -0.015 0.000 0.448 343 L N 2.465 123.686 121.223 -0.004 0.000 2.370 343 L HA 0.751 5.234 4.340 0.018 -0.132 0.266 343 L C -1.268 175.621 176.870 0.032 0.000 1.002 343 L CA -1.554 53.294 54.840 0.012 0.000 0.818 343 L CB 3.855 45.913 42.059 -0.001 0.000 1.325 343 L HN 0.453 8.678 8.230 -0.009 0.000 0.418 344 R N 0.224 120.754 120.500 0.051 0.000 2.589 344 R HA 0.838 5.422 4.340 0.064 -0.206 0.293 344 R C -1.108 175.240 176.300 0.080 0.000 0.963 344 R CA -1.614 54.524 56.100 0.063 0.000 0.905 344 R CB 3.155 33.487 30.300 0.054 0.000 1.144 344 R HN -0.059 8.244 8.270 0.056 0.000 0.459 345 V N 2.839 122.811 119.914 0.097 0.000 2.483 345 V HA 0.547 4.902 4.120 0.056 -0.202 0.297 345 V C -1.602 174.535 176.094 0.072 0.000 1.027 345 V CA -1.357 60.989 62.300 0.076 0.000 0.855 345 V CB 1.989 33.881 31.823 0.116 0.000 0.995 345 V HN 0.490 8.748 8.190 0.113 0.000 0.424 346 Q N 6.283 126.081 119.800 -0.004 0.000 2.330 346 Q HA 0.994 5.606 4.340 0.051 -0.242 0.269 346 Q C -0.444 175.502 176.000 -0.091 0.000 1.022 346 Q CA -2.107 53.693 55.803 -0.005 0.000 0.796 346 Q CB 4.520 33.251 28.738 -0.012 0.000 1.271 346 Q HN 0.190 8.446 8.270 -0.024 0.000 0.450 347 G N 2.588 111.362 108.800 -0.044 0.000 2.642 347 G HA2 0.494 4.541 3.960 -0.182 0.000 0.291 347 G HA3 0.494 4.578 3.960 0.012 -0.116 0.291 347 G C -0.746 174.045 174.900 -0.182 0.000 1.345 347 G CA -1.641 43.398 45.100 -0.102 0.000 1.043 347 G HN 0.185 8.490 8.290 0.025 0.000 0.528 348 K N -2.313 117.959 120.400 -0.212 0.000 2.217 348 K HA -0.167 3.956 4.320 -0.328 0.000 0.202 348 K C 0.685 177.184 176.600 -0.167 0.000 1.051 348 K CA 1.492 57.627 56.287 -0.253 0.000 0.952 348 K CB 0.083 32.430 32.500 -0.255 0.000 0.736 348 K HN 0.010 8.181 8.250 -0.176 -0.026 0.453 349 E N 0.884 120.997 120.200 -0.144 0.000 2.313 349 E HA 0.076 4.396 4.350 -0.050 0.000 0.272 349 E C 1.178 177.699 176.600 -0.131 0.000 1.038 349 E CA -0.846 55.494 56.400 -0.100 0.000 0.863 349 E CB 1.109 30.791 29.700 -0.031 0.000 1.060 349 E HN -0.478 8.066 8.360 -0.163 -0.281 0.402 350 K N 2.555 122.946 120.400 -0.015 0.000 2.209 350 K HA -0.267 4.031 4.320 -0.037 0.000 0.204 350 K C 0.624 177.228 176.600 0.007 0.000 1.048 350 K CA 2.343 58.627 56.287 -0.005 0.000 0.940 350 K CB -0.558 31.961 32.500 0.030 0.000 0.729 350 K HN 0.470 8.742 8.250 0.037 0.000 0.451 351 H N -4.502 114.560 119.070 -0.013 0.000 2.547 351 H HA 0.094 4.646 4.556 -0.007 0.000 0.272 351 H C -0.280 175.048 175.328 -0.001 0.000 0.989 351 H CA -0.125 55.917 56.048 -0.010 0.000 1.214 351 H CB -0.546 29.204 29.762 -0.019 0.000 1.389 351 H HN -0.170 8.215 8.280 0.208 0.020 0.577 352 Q N 2.340 121.851 119.800 -0.482 0.000 2.844 352 Q HA 0.165 4.309 4.340 -0.327 0.000 0.235 352 Q C -1.607 174.374 176.000 -0.032 0.000 1.336 352 Q CA -0.899 54.712 55.803 -0.320 0.000 1.026 352 Q CB -1.145 27.401 28.738 -0.320 0.000 1.513 352 Q HN -0.361 7.462 8.270 -0.476 0.162 0.577 353 M N 3.664 123.273 119.600 0.015 0.000 2.151 353 M HA 0.673 5.437 4.480 0.114 -0.215 0.290 353 M C -2.055 174.299 176.300 0.088 0.000 0.965 353 M CA -1.459 53.884 55.300 0.072 0.000 0.930 353 M CB 2.683 35.307 32.600 0.040 0.000 1.560 353 M HN -0.451 7.787 8.290 -0.009 0.047 0.438 354 L N 6.397 127.711 121.223 0.152 0.000 2.307 354 L HA 0.393 4.781 4.340 0.081 0.000 0.284 354 L C -2.349 174.578 176.870 0.096 0.000 1.023 354 L CA -1.250 53.667 54.840 0.128 0.000 0.810 354 L CB 3.698 45.887 42.059 0.217 0.000 1.231 354 L HN 0.590 8.941 8.230 0.202 0.000 0.423 355 E N 6.666 126.896 120.200 0.050 0.000 2.175 355 E HA 0.599 5.174 4.350 0.036 -0.204 0.278 355 E C -1.287 175.310 176.600 -0.005 0.000 0.969 355 E CA -0.895 55.520 56.400 0.026 0.000 0.796 355 E CB 1.796 31.505 29.700 0.014 0.000 1.104 355 E HN 0.169 8.552 8.360 0.038 0.000 0.395 356 I N 4.845 125.403 120.570 -0.020 0.000 2.827 356 I HA 0.277 4.379 4.170 -0.113 0.000 0.298 356 I C -2.551 173.525 176.117 -0.068 0.000 1.235 356 I CA -2.204 59.047 61.300 -0.081 0.000 1.021 356 I CB 4.636 42.575 38.000 -0.101 0.000 1.259 356 I HN 0.185 8.392 8.210 -0.005 0.000 0.427 357 S N 5.883 121.528 115.700 -0.091 0.000 2.585 357 S HA 0.936 5.615 4.470 -0.047 -0.238 0.277 357 S C -0.983 173.583 174.600 -0.058 0.000 1.241 357 S CA -1.079 57.084 58.200 -0.062 0.000 1.041 357 S CB 1.551 64.720 63.200 -0.051 0.000 0.987 357 S HN -0.038 8.195 8.310 -0.128 0.000 0.512 358 L N 3.161 124.362 121.223 -0.037 0.000 2.409 358 L HA 0.316 4.650 4.340 -0.010 0.000 0.272 358 L C -1.211 175.645 176.870 -0.023 0.000 0.980 358 L CA -0.838 53.988 54.840 -0.023 0.000 0.826 358 L CB 4.104 46.145 42.059 -0.031 0.000 1.268 358 L HN -0.178 8.031 8.230 -0.036 0.000 0.407 359 S N 6.851 122.543 115.700 -0.013 0.000 2.537 359 S HA 0.079 4.540 4.470 -0.015 0.000 0.286 359 S C -0.300 174.287 174.600 -0.022 0.000 1.299 359 S CA -0.858 57.334 58.200 -0.014 0.000 1.067 359 S CB 0.226 63.422 63.200 -0.006 0.000 0.864 359 S HN 0.281 8.589 8.310 -0.004 0.000 0.494 360 P HA -0.214 4.183 4.420 -0.038 0.000 0.220 360 P C -1.367 175.914 177.300 -0.031 0.000 1.144 360 P CA 2.060 65.142 63.100 -0.030 0.000 0.800 360 P CB 0.070 31.755 31.700 -0.024 0.000 0.772 361 D N -8.233 112.153 120.400 -0.024 0.000 2.501 361 D HA 0.109 4.733 4.640 -0.027 0.000 0.226 361 D C -0.501 175.785 176.300 -0.022 0.000 1.198 361 D CA -1.568 52.419 54.000 -0.023 0.000 0.830 361 D CB -1.159 39.630 40.800 -0.018 0.000 1.014 361 D HN 0.029 8.352 8.370 -0.020 0.035 0.496 362 S N 1.508 117.195 115.700 -0.023 0.000 2.513 362 S HA 0.288 4.747 4.470 -0.018 0.000 0.276 362 S C -1.785 172.796 174.600 -0.032 0.000 1.254 362 S CA -1.409 56.779 58.200 -0.020 0.000 1.053 362 S CB 0.348 63.545 63.200 -0.006 0.000 0.958 362 S HN -0.143 8.039 8.310 -0.024 0.114 0.491 363 P HA -0.076 4.499 4.420 -0.051 -0.186 0.269 363 P C 0.748 178.009 177.300 -0.065 0.000 1.215 363 P CA -0.413 62.657 63.100 -0.050 0.000 0.780 363 P CB 0.738 32.409 31.700 -0.048 0.000 0.898 364 L N 0.849 122.021 121.223 -0.085 0.000 2.265 364 L HA -0.324 3.954 4.340 -0.104 0.000 0.215 364 L C 1.671 178.444 176.870 -0.162 0.000 1.117 364 L CA 2.466 57.234 54.840 -0.119 0.000 0.782 364 L CB -1.144 40.837 42.059 -0.130 0.000 0.914 364 L HN 0.161 8.342 8.230 -0.082 0.000 0.441 365 K N -1.542 118.773 120.400 -0.141 0.000 2.152 365 K HA -0.253 3.940 4.320 -0.213 0.000 0.206 365 K C 2.196 178.719 176.600 -0.127 0.000 1.048 365 K CA 2.829 59.024 56.287 -0.154 0.000 0.933 365 K CB -0.865 31.572 32.500 -0.105 0.000 0.721 365 K HN -0.361 7.795 8.250 -0.114 0.025 0.447 366 V N 0.353 120.220 119.914 -0.079 0.000 2.295 366 V HA -0.483 3.584 4.120 -0.089 0.000 0.246 366 V C 1.804 177.922 176.094 0.040 0.000 1.049 366 V CA 3.891 66.168 62.300 -0.038 0.000 1.024 366 V CB -0.300 31.535 31.823 0.020 0.000 0.648 366 V HN -0.311 7.822 8.190 -0.069 0.016 0.447 367 L N -0.474 120.768 121.223 0.031 0.000 2.046 367 L HA -0.414 4.041 4.340 0.192 0.000 0.208 367 L C 1.553 178.436 176.870 0.021 0.000 1.077 367 L CA 3.301 58.182 54.840 0.069 0.000 0.747 367 L CB -0.139 41.914 42.059 -0.010 0.000 0.896 367 L HN -0.905 7.314 8.230 -0.018 0.000 0.432 368 M N -1.955 117.511 119.600 -0.224 0.000 2.108 368 M HA -0.558 3.626 4.480 -0.494 0.000 0.261 368 M C 2.363 178.666 176.300 0.006 0.000 1.066 368 M CA 4.421 59.493 55.300 -0.381 0.000 1.107 368 M CB -0.237 31.915 32.600 -0.746 0.000 1.356 368 M HN -0.313 7.809 8.290 -0.281 0.000 0.406 369 S N 0.134 115.808 115.700 -0.043 0.000 2.368 369 S HA -0.361 4.106 4.470 -0.006 0.000 0.224 369 S C 2.277 176.875 174.600 -0.004 0.000 1.029 369 S CA 3.476 61.654 58.200 -0.036 0.000 0.988 369 S CB -0.211 62.908 63.200 -0.135 0.000 0.838 369 S HN -0.150 8.102 8.310 -0.097 0.000 0.462 370 H N 2.141 121.244 119.070 0.054 0.000 2.352 370 H HA -0.273 4.306 4.556 0.037 0.000 0.299 370 H C 2.152 177.542 175.328 0.103 0.000 1.097 370 H CA 3.808 59.894 56.048 0.062 0.000 1.311 370 H CB -0.027 29.768 29.762 0.056 0.000 1.377 370 H HN -0.470 7.846 8.280 0.059 0.000 0.504 371 Y N 0.860 121.275 120.300 0.191 0.000 2.145 371 Y HA -0.478 4.162 4.550 0.149 0.000 0.286 371 Y C 1.391 177.372 175.900 0.134 0.000 1.145 371 Y CA 3.656 61.864 58.100 0.180 0.000 1.148 371 Y CB -0.296 38.346 38.460 0.303 0.000 0.981 371 Y HN -0.021 8.511 8.280 0.421 0.000 0.507 372 E N -2.135 118.168 120.200 0.172 0.000 2.058 372 E HA -0.524 3.822 4.350 -0.008 0.000 0.194 372 E C 2.346 178.914 176.600 -0.053 0.000 0.997 372 E CA 3.255 59.682 56.400 0.044 0.000 0.801 372 E CB -0.355 29.420 29.700 0.125 0.000 0.746 372 E HN -0.407 8.132 8.360 0.298 0.000 0.450 373 E N -0.262 119.931 120.200 -0.011 0.000 2.051 373 E HA -0.263 4.075 4.350 -0.020 0.000 0.192 373 E C 2.510 179.083 176.600 -0.045 0.000 0.991 373 E CA 2.571 58.961 56.400 -0.017 0.000 0.799 373 E CB -0.452 29.256 29.700 0.012 0.000 0.748 373 E HN -0.364 8.010 8.360 0.023 0.000 0.449 374 A N 0.700 123.486 122.820 -0.057 0.000 1.908 374 A HA -0.221 4.080 4.320 -0.033 0.000 0.218 374 A C 2.001 179.503 177.584 -0.136 0.000 1.181 374 A CA 2.909 54.899 52.037 -0.078 0.000 0.627 374 A CB -0.318 18.638 19.000 -0.073 0.000 0.818 374 A HN 0.002 8.132 8.150 -0.033 0.000 0.445 375 M N -4.174 115.267 119.600 -0.264 0.000 2.428 375 M HA 0.121 4.509 4.480 -0.154 0.000 0.239 375 M C 0.999 177.198 176.300 -0.170 0.000 1.121 375 M CA -1.707 53.437 55.300 -0.260 0.000 1.019 375 M CB 0.167 32.441 32.600 -0.542 0.000 1.485 375 M HN -0.570 7.503 8.290 -0.337 0.015 0.484 376 G N -0.634 108.083 108.800 -0.138 0.000 2.246 376 G HA2 -0.352 3.569 3.960 -0.065 0.000 0.273 376 G HA3 -0.352 3.563 3.960 -0.075 0.000 0.273 376 G C -0.351 174.454 174.900 -0.160 0.000 1.055 376 G CA 0.742 45.783 45.100 -0.098 0.000 0.851 376 G HN -0.268 7.899 8.290 -0.128 0.047 0.500 377 L N -3.163 117.932 121.223 -0.212 0.000 3.110 377 L HA 0.203 4.108 4.340 -0.725 0.000 0.266 377 L C -0.177 176.682 176.870 -0.018 0.000 1.257 377 L CA -1.298 53.311 54.840 -0.384 0.000 1.038 377 L CB 0.073 41.879 42.059 -0.423 0.000 1.395 377 L HN -0.173 7.955 8.230 -0.171 0.000 0.566 378 S N 0.036 115.771 115.700 0.058 0.000 2.558 378 S HA -0.315 4.394 4.470 0.111 -0.172 0.293 378 S C 1.782 176.511 174.600 0.215 0.000 1.292 378 S CA 1.851 60.121 58.200 0.118 0.000 1.063 378 S CB 0.064 63.308 63.200 0.074 0.000 0.831 378 S HN -0.405 7.917 8.310 0.020 0.000 0.499 379 G N 7.230 116.137 108.800 0.178 0.000 2.234 379 G HA2 -0.430 3.593 3.960 0.105 0.000 0.260 379 G HA3 -0.430 3.601 3.960 0.118 0.000 0.260 379 G C -0.148 174.848 174.900 0.159 0.000 0.987 379 G CA 0.239 45.425 45.100 0.144 0.000 0.625 379 G HN 0.511 8.891 8.290 0.150 0.000 0.532 380 H N 0.745 119.858 119.070 0.072 0.000 2.707 380 H HA -0.043 4.549 4.556 0.061 0.000 0.359 380 H C -0.207 175.173 175.328 0.087 0.000 1.113 380 H CA 0.118 56.210 56.048 0.073 0.000 1.422 380 H CB 0.701 30.509 29.762 0.077 0.000 1.443 380 H HN -0.437 8.057 8.280 0.470 0.068 0.591 381 K N 4.377 124.867 120.400 0.150 0.000 2.187 381 K HA 0.026 4.422 4.320 0.127 0.000 0.242 381 K C -0.801 175.877 176.600 0.129 0.000 1.179 381 K CA -0.082 56.278 56.287 0.121 0.000 1.097 381 K CB -1.449 31.095 32.500 0.073 0.000 1.634 381 K HN 0.438 8.748 8.250 0.100 0.000 0.335 382 L N 3.501 124.808 121.223 0.140 0.000 2.334 382 L HA 0.336 4.833 4.340 0.030 -0.139 0.277 382 L C 0.293 177.167 176.870 0.007 0.000 1.075 382 L CA -0.928 53.928 54.840 0.027 0.000 0.804 382 L CB 1.240 43.244 42.059 -0.090 0.000 1.174 382 L HN -0.504 7.836 8.230 0.184 0.000 0.438 383 S N 2.445 118.120 115.700 -0.042 0.000 2.456 383 S HA 0.297 4.739 4.470 -0.047 0.000 0.316 383 S C -1.352 173.103 174.600 -0.241 0.000 1.089 383 S CA -1.313 56.840 58.200 -0.078 0.000 1.101 383 S CB 1.381 64.609 63.200 0.047 0.000 0.995 383 S HN 0.256 8.572 8.310 0.010 0.000 0.468 384 F N 4.090 123.840 119.950 -0.333 0.000 2.421 384 F HA 0.416 5.080 4.527 -0.025 -0.152 0.337 384 F C -0.824 174.676 175.800 -0.500 0.000 1.105 384 F CA -0.847 57.019 58.000 -0.224 0.000 1.049 384 F CB 2.826 41.742 39.000 -0.140 0.000 1.139 384 F HN 0.457 8.779 8.300 0.037 0.000 0.479 385 F N -0.105 119.986 119.950 0.236 0.000 2.565 385 F HA 0.669 5.499 4.527 0.158 -0.209 0.313 385 F C -1.517 174.419 175.800 0.228 0.000 1.091 385 F CA -1.917 56.186 58.000 0.171 0.000 0.915 385 F CB 4.265 43.317 39.000 0.085 0.000 1.208 385 F HN 0.617 9.173 8.300 0.427 0.000 0.453 386 F N 2.862 122.943 119.950 0.218 0.000 2.375 386 F HA 0.526 5.140 4.527 0.144 0.000 0.361 386 F C -0.515 175.364 175.800 0.132 0.000 1.117 386 F CA -2.278 55.808 58.000 0.144 0.000 1.037 386 F CB 2.286 41.336 39.000 0.083 0.000 1.192 386 F HN 0.224 8.758 8.300 0.389 0.000 0.452 387 D N 9.061 129.147 120.400 -0.525 0.000 2.701 387 D HA -0.357 4.085 4.640 -0.329 0.000 0.235 387 D C 0.159 176.332 176.300 -0.211 0.000 1.155 387 D CA 0.928 54.634 54.000 -0.489 0.000 0.649 387 D CB -0.644 39.633 40.800 -0.873 0.000 1.050 387 D HN 0.697 8.875 8.370 -0.321 0.000 0.425 388 G N -4.931 103.839 108.800 -0.050 0.000 2.217 388 G HA2 -0.408 3.487 3.960 -0.107 0.000 0.246 388 G HA3 -0.408 3.506 3.960 -0.076 0.000 0.246 388 G C -0.328 174.672 174.900 0.167 0.000 0.990 388 G CA 0.017 45.105 45.100 -0.021 0.000 0.627 388 G HN -0.068 8.222 8.290 0.019 0.011 0.522 389 T N 5.002 119.664 114.554 0.180 0.000 2.743 389 T HA -0.075 4.373 4.350 0.164 0.000 0.293 389 T C -1.120 173.711 174.700 0.219 0.000 0.945 389 T CA 0.288 62.499 62.100 0.186 0.000 1.030 389 T CB 0.838 69.780 68.868 0.124 0.000 0.912 389 T HN -0.320 7.817 8.240 0.110 0.170 0.483 390 K N 8.311 128.781 120.400 0.118 0.000 2.350 390 K HA 0.061 4.183 4.320 -0.616 -0.172 0.279 390 K C -0.338 176.190 176.600 -0.120 0.000 1.027 390 K CA 0.261 56.407 56.287 -0.236 0.000 0.969 390 K CB 0.742 33.096 32.500 -0.243 0.000 0.954 390 K HN 0.329 8.668 8.250 0.149 0.000 0.474 391 L N 5.536 126.667 121.223 -0.153 0.000 2.307 391 L HA 0.222 4.716 4.340 -0.032 -0.173 0.282 391 L C 0.407 177.231 176.870 -0.075 0.000 1.051 391 L CA -1.007 53.794 54.840 -0.065 0.000 0.804 391 L CB 1.060 43.095 42.059 -0.041 0.000 1.197 391 L HN 0.002 8.084 8.230 -0.247 0.000 0.431 392 S N 1.764 117.430 115.700 -0.056 0.000 2.470 392 S HA -0.084 4.358 4.470 -0.046 0.000 0.225 392 S C 1.435 175.990 174.600 -0.074 0.000 1.006 392 S CA 1.272 59.441 58.200 -0.052 0.000 0.934 392 S CB 1.235 64.413 63.200 -0.036 0.000 0.778 392 S HN 0.526 9.211 8.310 -0.044 -0.402 0.517 393 G N 1.573 110.315 108.800 -0.097 0.000 2.213 393 G HA2 -0.365 3.538 3.960 -0.155 0.000 0.236 393 G HA3 -0.365 3.517 3.960 -0.129 0.000 0.236 393 G C 0.664 175.514 174.900 -0.083 0.000 0.991 393 G CA 0.675 45.702 45.100 -0.121 0.000 0.629 393 G HN 0.112 8.614 8.290 -0.090 -0.266 0.517 394 K N 0.862 121.226 120.400 -0.059 0.000 2.365 394 K HA -0.095 4.198 4.320 -0.045 0.000 0.197 394 K C 0.330 176.906 176.600 -0.041 0.000 1.042 394 K CA 0.773 57.034 56.287 -0.044 0.000 0.987 394 K CB 0.102 32.584 32.500 -0.031 0.000 0.779 394 K HN -0.251 7.904 8.250 -0.053 0.063 0.484 395 E N -1.421 118.753 120.200 -0.044 0.000 2.415 395 E HA -0.163 4.169 4.350 -0.029 0.000 0.262 395 E C -0.745 175.826 176.600 -0.048 0.000 1.038 395 E CA 0.686 57.063 56.400 -0.039 0.000 0.921 395 E CB 0.316 29.995 29.700 -0.035 0.000 0.950 395 E HN -0.273 8.023 8.360 -0.048 0.035 0.438 396 L N 1.522 122.719 121.223 -0.043 0.000 2.334 396 L HA 0.452 4.761 4.340 -0.052 0.000 0.275 396 L C -0.631 176.201 176.870 -0.064 0.000 1.036 396 L CA -2.449 52.361 54.840 -0.048 0.000 0.807 396 L CB -0.168 41.870 42.059 -0.035 0.000 1.231 396 L HN -0.246 8.283 8.230 -0.035 -0.319 0.438 397 P HA -0.254 4.074 4.420 -0.153 0.000 0.216 397 P C 0.235 177.477 177.300 -0.096 0.000 1.150 397 P CA 2.917 65.949 63.100 -0.113 0.000 0.843 397 P CB 0.026 31.665 31.700 -0.101 0.000 0.787 398 A N -4.285 118.500 122.820 -0.059 0.000 2.015 398 A HA -0.231 4.064 4.320 -0.041 0.000 0.219 398 A C 2.185 179.754 177.584 -0.025 0.000 1.163 398 A CA 2.321 54.335 52.037 -0.038 0.000 0.646 398 A CB -0.838 18.147 19.000 -0.024 0.000 0.806 398 A HN 0.038 8.158 8.150 -0.051 0.000 0.448 399 D N -0.516 119.868 120.400 -0.026 0.000 2.218 399 D HA -0.183 4.458 4.640 0.001 0.000 0.204 399 D C 0.990 177.298 176.300 0.014 0.000 0.976 399 D CA 2.636 56.633 54.000 -0.006 0.000 0.853 399 D CB -0.155 40.640 40.800 -0.008 0.000 0.939 399 D HN -0.171 8.062 8.370 -0.034 0.116 0.481 400 L N -5.311 115.906 121.223 -0.011 0.000 2.616 400 L HA 0.213 4.627 4.340 0.123 0.000 0.229 400 L C 0.493 177.402 176.870 0.064 0.000 1.110 400 L CA -0.273 54.590 54.840 0.040 0.000 0.884 400 L CB 1.058 43.059 42.059 -0.096 0.000 1.115 400 L HN -0.814 7.353 8.230 -0.053 0.031 0.481 401 G N -0.766 108.033 108.800 -0.002 0.000 2.198 401 G HA2 -0.341 3.622 3.960 0.004 0.000 0.257 401 G HA3 -0.341 3.662 3.960 0.071 0.000 0.257 401 G C 0.223 175.101 174.900 -0.037 0.000 1.042 401 G CA 0.437 45.547 45.100 0.017 0.000 0.791 401 G HN -0.796 7.307 8.290 -0.021 0.175 0.502 402 L N -0.194 120.918 121.223 -0.186 0.000 2.485 402 L HA -0.026 4.297 4.340 -0.317 -0.174 0.275 402 L C 0.044 176.854 176.870 -0.101 0.000 1.207 402 L CA 0.674 55.360 54.840 -0.257 0.000 0.855 402 L CB 0.662 42.511 42.059 -0.351 0.000 1.114 402 L HN -0.643 7.461 8.230 -0.209 0.000 0.485 403 E N 0.877 121.042 120.200 -0.057 0.000 2.429 403 E HA 0.302 4.635 4.350 -0.027 0.000 0.276 403 E C -1.373 175.221 176.600 -0.010 0.000 0.953 403 E CA -2.501 53.888 56.400 -0.019 0.000 0.787 403 E CB 2.702 32.409 29.700 0.012 0.000 1.307 403 E HN 0.178 8.797 8.360 -0.052 -0.291 0.458 404 S N 1.376 117.073 115.700 -0.005 0.000 2.552 404 S HA -0.324 4.356 4.470 -0.004 -0.211 0.289 404 S C 1.383 175.993 174.600 0.018 0.000 1.304 404 S CA 2.267 60.468 58.200 0.001 0.000 1.063 404 S CB -0.026 63.174 63.200 0.000 0.000 0.848 404 S HN 0.361 8.667 8.310 -0.006 0.000 0.499 405 G N 6.006 114.820 108.800 0.024 0.000 2.194 405 G HA2 -0.452 3.528 3.960 0.034 0.000 0.236 405 G HA3 -0.452 3.530 3.960 0.036 0.000 0.236 405 G C -0.433 174.504 174.900 0.062 0.000 0.987 405 G CA -0.179 44.943 45.100 0.037 0.000 0.635 405 G HN 0.387 8.689 8.290 0.019 0.000 0.520 406 D N 2.319 122.763 120.400 0.073 0.000 2.358 406 D HA 0.115 4.855 4.640 0.167 0.000 0.244 406 D C -1.050 175.331 176.300 0.134 0.000 1.163 406 D CA 0.666 54.749 54.000 0.139 0.000 0.945 406 D CB 1.318 42.210 40.800 0.153 0.000 1.152 406 D HN -0.433 7.907 8.370 0.050 0.061 0.451 407 L N -1.302 120.045 121.223 0.208 0.000 2.362 407 L HA 0.756 5.383 4.340 0.132 -0.208 0.271 407 L C -0.506 176.523 176.870 0.265 0.000 1.002 407 L CA -1.194 53.753 54.840 0.178 0.000 0.818 407 L CB 2.910 45.048 42.059 0.133 0.000 1.298 407 L HN -0.053 8.344 8.230 0.279 0.000 0.420 408 I N 1.339 122.029 120.570 0.199 0.000 2.441 408 I HA 0.514 5.025 4.170 0.322 -0.148 0.295 408 I C -1.453 174.763 176.117 0.164 0.000 0.994 408 I CA -3.120 58.320 61.300 0.233 0.000 1.144 408 I CB 1.336 39.453 38.000 0.196 0.000 1.314 408 I HN 0.433 8.731 8.210 0.147 0.000 0.445 409 E N 6.202 126.536 120.200 0.224 0.000 2.179 409 E HA 0.642 5.189 4.350 0.077 -0.151 0.275 409 E C -1.531 175.202 176.600 0.221 0.000 0.945 409 E CA -2.205 54.308 56.400 0.189 0.000 0.792 409 E CB 3.266 33.122 29.700 0.261 0.000 1.125 409 E HN 0.208 8.750 8.360 0.304 0.000 0.397 410 V N 5.866 125.765 119.914 -0.025 0.000 2.444 410 V HA 0.481 4.679 4.120 -0.173 -0.182 0.294 410 V C -0.944 175.116 176.094 -0.056 0.000 1.022 410 V CA -1.557 60.616 62.300 -0.212 0.000 0.850 410 V CB 1.651 33.040 31.823 -0.723 0.000 0.992 410 V HN 0.315 8.439 8.190 -0.110 0.000 0.426 411 W N 7.409 128.688 121.300 -0.034 0.000 2.516 411 W HA 0.166 4.819 4.660 -0.012 0.000 0.343 411 W C -0.502 176.012 176.519 -0.009 0.000 1.094 411 W CA -0.397 56.958 57.345 0.016 0.000 1.250 411 W CB 2.223 31.750 29.460 0.112 0.000 1.308 411 W HN 0.682 9.162 8.180 0.500 0.000 0.588 412 G N 0.000 108.914 108.800 0.189 0.000 5.446 412 G HA2 0.000 nan 3.960 nan 0.000 0.244 412 G HA3 0.000 4.050 3.960 0.150 0.000 0.244 412 G CA 0.000 45.187 45.100 0.145 0.000 0.502 412 G HN 0.000 8.381 8.290 0.152 0.000 0.925