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 2cpf_1_A DATA FIRST_RESID 355 DATA SEQUENCE GSSGSSGLFI KNLNFSTTEE TLKGVFSKVG AIKSCTISKK KNKAGVLLSM DATA SEQUENCE GFGFVEYKKP EQAQKALKQL QGHTVDGHKL EVRISERATK PASGPSSG 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 355 G HA2 0.000 nan 3.960 nan 0.000 0.244 355 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 355 G C 0.000 174.904 174.900 0.007 0.000 0.946 355 G CA 0.000 45.103 45.100 0.005 0.000 0.502 356 S N 0.303 116.009 115.700 0.009 0.000 2.550 356 S HA 0.110 4.586 4.470 0.010 0.000 0.274 356 S C -0.965 173.643 174.600 0.014 0.000 1.110 356 S CA -0.152 58.055 58.200 0.011 0.000 1.013 356 S CB 1.904 65.111 63.200 0.013 0.000 1.152 356 S HN -0.298 8.017 8.310 0.009 0.000 0.450 357 S N 4.760 120.468 115.700 0.013 0.000 2.449 357 S HA 0.259 4.739 4.470 0.017 0.000 0.310 357 S C -0.726 173.884 174.600 0.017 0.000 1.096 357 S CA 0.267 58.476 58.200 0.015 0.000 1.095 357 S CB 0.575 63.781 63.200 0.010 0.000 1.007 357 S HN 0.373 8.690 8.310 0.011 0.000 0.474 358 G N 4.394 113.208 108.800 0.024 0.000 2.781 358 G HA2 -0.141 3.834 3.960 0.026 0.000 0.468 358 G HA3 -0.141 3.833 3.960 0.024 0.000 0.468 358 G C -2.152 172.772 174.900 0.040 0.000 1.186 358 G CA -0.026 45.091 45.100 0.028 0.000 1.220 358 G HN 0.256 8.562 8.290 0.026 0.000 0.564 359 S N 1.033 116.765 115.700 0.053 0.000 2.556 359 S HA 0.184 4.696 4.470 0.069 0.000 0.271 359 S C -1.194 173.466 174.600 0.099 0.000 1.135 359 S CA -0.966 57.278 58.200 0.073 0.000 0.858 359 S CB 1.931 65.175 63.200 0.074 0.000 1.114 359 S HN -0.304 8.037 8.310 0.051 0.000 0.468 360 S N 1.311 117.084 115.700 0.123 0.000 2.565 360 S HA 0.245 4.808 4.470 0.155 0.000 0.290 360 S C -0.176 174.548 174.600 0.206 0.000 1.150 360 S CA -0.973 57.321 58.200 0.155 0.000 1.058 360 S CB 0.892 64.182 63.200 0.149 0.000 1.032 360 S HN 0.204 8.583 8.310 0.115 0.000 0.510 361 G N -0.915 107.986 108.800 0.169 0.000 2.697 361 G HA2 -0.170 3.789 3.960 -0.239 0.000 0.684 361 G HA3 -0.170 4.088 3.960 0.496 0.000 0.684 361 G C -2.323 172.644 174.900 0.111 0.000 1.274 361 G CA -0.452 44.745 45.100 0.161 0.000 0.806 361 G HN -0.236 8.142 8.290 0.146 0.000 0.644 362 L N 1.062 122.245 121.223 -0.067 0.000 2.516 362 L HA 0.344 4.943 4.340 0.213 -0.131 0.267 362 L C -2.062 174.910 176.870 0.169 0.000 0.957 362 L CA -0.197 54.708 54.840 0.109 0.000 0.860 362 L CB 4.512 46.655 42.059 0.140 0.000 1.265 362 L HN 0.146 8.044 8.230 -0.553 0.000 0.403 363 F N 6.318 126.358 119.950 0.151 0.000 2.404 363 F HA 0.740 5.552 4.527 0.212 -0.158 0.345 363 F C -2.231 173.650 175.800 0.136 0.000 1.110 363 F CA -2.126 55.975 58.000 0.168 0.000 1.130 363 F CB 2.632 41.722 39.000 0.150 0.000 1.129 363 F HN 1.000 9.464 8.300 0.438 0.099 0.500 364 I N 5.514 125.664 120.570 -0.700 0.000 2.530 364 I HA 0.812 5.022 4.170 -0.293 -0.215 0.297 364 I C -1.112 174.525 176.117 -0.800 0.000 1.011 364 I CA -2.733 58.245 61.300 -0.536 0.000 1.107 364 I CB 2.424 40.301 38.000 -0.205 0.000 1.285 364 I HN 0.504 8.358 8.210 -0.593 0.000 0.436 365 K N 3.026 123.191 120.400 -0.392 0.000 2.395 365 K HA 0.508 4.883 4.320 -0.107 -0.119 0.245 365 K C -0.031 176.548 176.600 -0.035 0.000 1.017 365 K CA -1.586 54.615 56.287 -0.143 0.000 0.852 365 K CB 3.719 36.271 32.500 0.086 0.000 1.311 365 K HN 0.202 8.233 8.250 -0.197 0.100 0.452 366 N N -0.514 118.186 118.700 0.001 0.000 2.756 366 N HA -0.381 4.304 4.740 -0.093 0.000 0.248 366 N C -1.708 173.714 175.510 -0.147 0.000 1.062 366 N CA 1.000 54.008 53.050 -0.070 0.000 0.696 366 N CB -1.167 37.302 38.487 -0.030 0.000 0.946 366 N HN 0.166 8.591 8.380 0.076 0.000 0.548 367 L N -0.708 120.403 121.223 -0.187 0.000 2.261 367 L HA 0.029 4.270 4.340 -0.165 0.000 0.289 367 L C -0.348 176.292 176.870 -0.383 0.000 1.059 367 L CA -0.715 53.991 54.840 -0.224 0.000 0.816 367 L CB 0.356 42.298 42.059 -0.195 0.000 1.191 367 L HN -0.109 7.869 8.230 -0.149 0.163 0.431 368 N N 6.183 124.679 118.700 -0.341 0.000 2.365 368 N HA -0.218 4.101 4.740 -0.703 0.000 0.265 368 N C 1.107 176.412 175.510 -0.342 0.000 1.288 368 N CA 1.020 53.813 53.050 -0.427 0.000 0.869 368 N CB 0.210 38.581 38.487 -0.194 0.000 1.071 368 N HN 0.522 8.766 8.380 -0.225 0.000 0.480 369 F N 1.894 121.799 119.950 -0.075 0.000 2.176 369 F HA -0.418 4.051 4.527 -0.095 0.000 0.301 369 F C 1.879 177.643 175.800 -0.059 0.000 1.071 369 F CA 2.881 60.836 58.000 -0.076 0.000 1.289 369 F CB -0.228 38.733 39.000 -0.066 0.000 1.028 369 F HN 0.275 7.679 8.300 -1.494 0.000 0.494 370 S N -2.881 112.881 115.700 0.102 0.000 2.368 370 S HA -0.152 4.359 4.470 0.068 0.000 0.224 370 S C 0.382 174.988 174.600 0.010 0.000 1.029 370 S CA 1.366 59.599 58.200 0.055 0.000 0.988 370 S CB -0.150 63.078 63.200 0.047 0.000 0.838 370 S HN -0.254 8.072 8.310 0.078 0.031 0.462 371 T N 2.358 116.897 114.554 -0.024 0.000 2.934 371 T HA -0.229 4.107 4.350 -0.023 0.000 0.321 371 T C -1.140 173.539 174.700 -0.035 0.000 1.080 371 T CA 2.258 64.336 62.100 -0.036 0.000 1.132 371 T CB 0.711 69.541 68.868 -0.063 0.000 1.039 371 T HN -0.502 7.609 8.240 -0.046 0.101 0.543 372 T N 0.973 115.508 114.554 -0.033 0.000 2.910 372 T HA 0.407 4.734 4.350 -0.039 0.000 0.287 372 T C 0.687 175.355 174.700 -0.052 0.000 1.050 372 T CA -2.358 59.720 62.100 -0.036 0.000 1.011 372 T CB 3.121 71.975 68.868 -0.022 0.000 1.195 372 T HN -0.277 7.947 8.240 -0.026 0.000 0.540 373 E N 0.118 120.284 120.200 -0.057 0.000 2.107 373 E HA -0.322 3.965 4.350 -0.105 0.000 0.191 373 E C 2.203 178.766 176.600 -0.062 0.000 0.982 373 E CA 3.105 59.459 56.400 -0.076 0.000 0.809 373 E CB -0.111 29.547 29.700 -0.070 0.000 0.756 373 E HN 0.507 8.839 8.360 -0.048 0.000 0.459 374 E N -0.817 119.360 120.200 -0.037 0.000 2.033 374 E HA -0.330 4.006 4.350 -0.024 0.000 0.199 374 E C 2.108 178.703 176.600 -0.009 0.000 1.011 374 E CA 3.426 59.813 56.400 -0.021 0.000 0.815 374 E CB -0.447 29.246 29.700 -0.011 0.000 0.755 374 E HN 0.280 8.620 8.360 -0.034 0.000 0.451 375 T N 2.600 117.152 114.554 -0.002 0.000 2.665 375 T HA -0.421 3.947 4.350 0.031 0.000 0.268 375 T C 1.887 176.611 174.700 0.041 0.000 1.035 375 T CA 4.420 66.533 62.100 0.021 0.000 1.151 375 T CB -0.140 68.739 68.868 0.018 0.000 0.862 375 T HN -0.756 7.479 8.240 -0.009 0.000 0.438 376 L N 0.783 122.006 121.223 0.000 0.000 2.013 376 L HA -0.381 4.007 4.340 0.081 0.000 0.212 376 L C 1.114 177.988 176.870 0.006 0.000 1.073 376 L CA 3.229 58.057 54.840 -0.020 0.000 0.753 376 L CB -0.407 41.546 42.059 -0.177 0.000 0.890 376 L HN -0.701 7.512 8.230 -0.028 0.000 0.432 377 K N -1.651 118.725 120.400 -0.040 0.000 2.057 377 K HA -0.402 3.883 4.320 -0.059 0.000 0.207 377 K C 2.635 179.283 176.600 0.080 0.000 1.049 377 K CA 3.725 60.004 56.287 -0.014 0.000 0.931 377 K CB -0.454 32.023 32.500 -0.038 0.000 0.714 377 K HN 0.085 8.300 8.250 -0.057 0.000 0.440 378 G N -1.156 107.689 108.800 0.075 0.000 2.433 378 G HA2 -0.263 3.738 3.960 0.068 0.000 0.216 378 G HA3 -0.263 3.738 3.960 0.069 0.000 0.216 378 G C 1.249 176.222 174.900 0.122 0.000 1.186 378 G CA 1.915 47.065 45.100 0.084 0.000 0.779 378 G HN -0.391 7.846 8.290 0.051 0.084 0.543 379 V N 1.807 121.825 119.914 0.173 0.000 2.392 379 V HA -0.481 3.703 4.120 0.108 0.000 0.249 379 V C 2.421 178.609 176.094 0.158 0.000 1.059 379 V CA 3.479 65.887 62.300 0.180 0.000 1.051 379 V CB -0.061 31.925 31.823 0.272 0.000 0.658 379 V HN -0.237 8.057 8.190 0.173 0.000 0.455 380 F N -1.819 118.152 119.950 0.034 0.000 2.512 380 F HA 0.031 4.625 4.527 0.111 0.000 0.296 380 F C 2.174 178.042 175.800 0.113 0.000 1.110 380 F CA 1.742 59.786 58.000 0.074 0.000 1.446 380 F CB 0.088 39.081 39.000 -0.012 0.000 1.092 380 F HN -0.064 8.541 8.300 0.526 0.010 0.554 381 S N -0.660 115.173 115.700 0.223 0.000 2.507 381 S HA -0.191 4.561 4.470 0.183 -0.172 0.235 381 S C 0.717 175.379 174.600 0.102 0.000 0.988 381 S CA 1.529 59.820 58.200 0.151 0.000 0.944 381 S CB -0.339 62.917 63.200 0.094 0.000 0.762 381 S HN 0.147 8.340 8.310 0.211 0.243 0.526 382 K N -0.901 119.539 120.400 0.067 0.000 2.057 382 K HA -0.202 4.124 4.320 0.011 0.000 0.206 382 K C 1.852 178.448 176.600 -0.006 0.000 1.050 382 K CA 1.809 58.101 56.287 0.009 0.000 0.935 382 K CB -0.147 32.329 32.500 -0.039 0.000 0.715 382 K HN -0.627 7.612 8.250 0.078 0.058 0.439 383 V N -3.050 116.862 119.914 -0.004 0.000 2.307 383 V HA -0.251 3.816 4.120 -0.089 0.000 0.245 383 V C 0.850 176.919 176.094 -0.041 0.000 1.045 383 V CA 1.654 63.917 62.300 -0.061 0.000 1.024 383 V CB 0.671 32.411 31.823 -0.138 0.000 0.651 383 V HN -0.700 7.506 8.190 0.026 0.000 0.449 384 G N -4.778 104.064 108.800 0.069 0.000 2.489 384 G HA2 0.023 4.009 3.960 0.043 0.000 0.305 384 G HA3 0.023 4.144 3.960 0.021 -0.149 0.305 384 G C -3.146 171.871 174.900 0.194 0.000 1.311 384 G CA -0.443 44.706 45.100 0.082 0.000 0.813 384 G HN -0.873 7.527 8.290 0.183 0.000 0.480 385 A N -0.383 122.529 122.820 0.155 0.000 2.451 385 A HA 0.180 4.568 4.320 0.112 0.000 0.266 385 A C -0.584 177.116 177.584 0.193 0.000 1.119 385 A CA -0.167 51.954 52.037 0.139 0.000 0.786 385 A CB 0.343 19.394 19.000 0.086 0.000 1.061 385 A HN 0.104 8.319 8.150 0.108 0.000 0.503 386 I N 2.851 123.480 120.570 0.098 0.000 2.441 386 I HA -0.161 3.947 4.170 -0.103 0.000 0.287 386 I C 0.456 176.552 176.117 -0.036 0.000 1.049 386 I CA -0.034 61.237 61.300 -0.048 0.000 1.381 386 I CB 0.209 38.116 38.000 -0.156 0.000 1.409 386 I HN 0.318 8.574 8.210 0.077 0.000 0.523 387 K N 7.602 127.974 120.400 -0.047 0.000 2.021 387 K HA -0.134 4.195 4.320 0.014 0.000 0.205 387 K C -0.219 176.361 176.600 -0.032 0.000 1.047 387 K CA 1.228 57.509 56.287 -0.010 0.000 0.943 387 K CB 0.738 33.253 32.500 0.024 0.000 0.725 387 K HN 0.069 8.267 8.250 -0.087 0.000 0.439 388 S N -4.657 110.996 115.700 -0.078 0.000 2.562 388 S HA 0.125 4.566 4.470 -0.049 0.000 0.274 388 S C -2.668 171.854 174.600 -0.130 0.000 1.160 388 S CA -0.502 57.665 58.200 -0.055 0.000 0.933 388 S CB 1.171 64.390 63.200 0.031 0.000 1.100 388 S HN -0.551 7.675 8.310 -0.139 0.000 0.468 389 C N 5.202 124.430 119.300 -0.121 0.000 2.369 389 C HA 0.823 5.125 4.460 -0.263 0.000 0.322 389 C C -0.893 174.054 174.990 -0.073 0.000 1.258 389 C CA -2.418 56.494 59.018 -0.177 0.000 1.487 389 C CB 3.220 30.817 27.740 -0.238 0.000 2.165 389 C HN 0.371 8.552 8.230 -0.082 0.000 0.483 390 T N 8.153 122.698 114.554 -0.014 0.000 3.011 390 T HA 0.305 4.651 4.350 -0.007 0.000 0.303 390 T C -1.540 173.180 174.700 0.033 0.000 0.997 390 T CA -0.243 61.880 62.100 0.039 0.000 1.007 390 T CB 2.983 71.921 68.868 0.115 0.000 1.017 390 T HN 0.693 8.913 8.240 -0.034 0.000 0.443 391 I N 4.434 124.987 120.570 -0.028 0.000 2.437 391 I HA 0.173 4.319 4.170 -0.041 0.000 0.298 391 I C -0.220 175.862 176.117 -0.058 0.000 0.984 391 I CA -1.635 59.630 61.300 -0.059 0.000 1.214 391 I CB 1.799 39.731 38.000 -0.113 0.000 1.365 391 I HN 0.318 8.504 8.210 -0.041 0.000 0.469 392 S N 7.570 123.218 115.700 -0.086 0.000 2.671 392 S HA -0.209 4.261 4.470 -0.000 0.000 0.331 392 S C -1.697 172.791 174.600 -0.187 0.000 1.182 392 S CA 1.048 59.182 58.200 -0.110 0.000 1.276 392 S CB -1.107 61.989 63.200 -0.174 0.000 1.360 392 S HN 0.207 8.467 8.310 -0.083 0.000 0.563 393 K N 4.350 124.696 120.400 -0.090 0.000 2.324 393 K HA 0.602 5.061 4.320 -0.106 -0.202 0.253 393 K C -0.547 176.028 176.600 -0.041 0.000 0.932 393 K CA -1.363 54.878 56.287 -0.078 0.000 0.799 393 K CB 3.492 35.956 32.500 -0.060 0.000 1.154 393 K HN -0.369 7.852 8.250 -0.049 0.000 0.425 394 K N 1.710 122.088 120.400 -0.037 0.000 2.352 394 K HA 0.306 4.619 4.320 -0.012 0.000 0.240 394 K C -1.226 175.362 176.600 -0.020 0.000 1.017 394 K CA -1.810 54.466 56.287 -0.018 0.000 0.851 394 K CB 2.435 34.931 32.500 -0.006 0.000 1.261 394 K HN -0.055 8.166 8.250 -0.049 0.000 0.451 395 K N 0.909 121.301 120.400 -0.014 0.000 2.292 395 K HA 0.053 4.362 4.320 -0.018 0.000 0.290 395 K C -0.128 176.462 176.600 -0.018 0.000 1.083 395 K CA -0.517 55.761 56.287 -0.015 0.000 0.918 395 K CB -1.033 31.461 32.500 -0.011 0.000 1.089 395 K HN 0.203 8.447 8.250 -0.009 0.000 0.473 396 N N 3.932 122.617 118.700 -0.024 0.000 2.364 396 N HA 0.030 4.754 4.740 -0.026 0.000 0.264 396 N C 1.267 176.762 175.510 -0.025 0.000 1.263 396 N CA -0.452 52.581 53.050 -0.029 0.000 0.959 396 N CB 1.056 39.517 38.487 -0.042 0.000 1.204 396 N HN -0.281 8.083 8.380 -0.026 0.000 0.550 397 K N -2.677 117.706 120.400 -0.028 0.000 2.097 397 K HA -0.357 3.951 4.320 -0.020 0.000 0.214 397 K C 0.758 177.345 176.600 -0.022 0.000 1.052 397 K CA 2.348 58.621 56.287 -0.024 0.000 0.932 397 K CB -0.771 31.713 32.500 -0.027 0.000 0.716 397 K HN 0.384 8.614 8.250 -0.032 0.000 0.455 398 A N -1.861 120.944 122.820 -0.025 0.000 1.969 398 A HA -0.098 4.211 4.320 -0.020 0.000 0.218 398 A C 0.531 178.103 177.584 -0.019 0.000 1.169 398 A CA 0.924 52.947 52.037 -0.022 0.000 0.635 398 A CB 0.437 19.422 19.000 -0.025 0.000 0.810 398 A HN -0.335 8.009 8.150 -0.030 -0.212 0.445 399 G N -3.465 105.323 108.800 -0.020 0.000 2.130 399 G HA2 -0.253 3.742 3.960 -0.016 0.000 0.216 399 G HA3 -0.253 3.698 3.960 -0.014 0.000 0.216 399 G C -0.902 173.988 174.900 -0.017 0.000 0.999 399 G CA -0.163 44.927 45.100 -0.017 0.000 0.686 399 G HN -0.144 8.122 8.290 -0.023 0.011 0.515 400 V N -0.637 119.265 119.914 -0.020 0.000 2.532 400 V HA -0.013 4.097 4.120 -0.017 0.000 0.295 400 V C -0.748 175.333 176.094 -0.022 0.000 1.041 400 V CA -1.546 60.742 62.300 -0.020 0.000 0.926 400 V CB 1.718 33.529 31.823 -0.020 0.000 0.992 400 V HN -0.678 7.498 8.190 -0.023 0.000 0.457 401 L N 5.914 127.125 121.223 -0.021 0.000 2.536 401 L HA -0.087 4.238 4.340 -0.026 0.000 0.282 401 L C -1.079 175.774 176.870 -0.027 0.000 1.147 401 L CA 0.062 54.887 54.840 -0.025 0.000 0.936 401 L CB -1.916 40.129 42.059 -0.023 0.000 1.279 401 L HN 0.297 8.516 8.230 -0.018 0.000 0.461 402 L N 1.689 122.894 121.223 -0.031 0.000 2.346 402 L HA 0.305 4.634 4.340 -0.017 0.000 0.274 402 L C -0.110 176.736 176.870 -0.041 0.000 1.007 402 L CA -1.674 53.151 54.840 -0.024 0.000 0.818 402 L CB 2.479 44.528 42.059 -0.018 0.000 1.284 402 L HN -0.471 7.738 8.230 -0.034 0.000 0.424 403 S N 2.484 118.160 115.700 -0.040 0.000 2.572 403 S HA -0.159 4.337 4.470 -0.162 -0.124 0.267 403 S C -0.339 174.188 174.600 -0.122 0.000 1.361 403 S CA 1.983 60.114 58.200 -0.114 0.000 1.009 403 S CB 0.536 63.661 63.200 -0.124 0.000 0.888 403 S HN 0.541 8.841 8.310 -0.016 0.000 0.553 404 M N 0.411 119.783 119.600 -0.380 0.000 2.496 404 M HA 0.131 4.546 4.480 -0.107 0.000 0.330 404 M C -0.365 175.618 176.300 -0.529 0.000 1.133 404 M CA -0.929 54.098 55.300 -0.455 0.000 0.964 404 M CB 0.824 32.991 32.600 -0.722 0.000 1.401 404 M HN 0.273 8.241 8.290 -0.538 0.000 0.520 405 G N -2.597 105.965 108.800 -0.397 0.000 2.175 405 G HA2 -0.261 3.720 3.960 -0.316 0.000 0.244 405 G HA3 -0.261 3.678 3.960 -0.035 0.000 0.244 405 G C -1.091 173.771 174.900 -0.062 0.000 0.982 405 G CA 0.025 44.995 45.100 -0.217 0.000 0.641 405 G HN 0.339 8.353 8.290 -0.348 0.067 0.527 406 F N -5.090 114.791 119.950 -0.115 0.000 2.693 406 F HA 0.709 5.169 4.527 -0.294 -0.110 0.309 406 F C -2.228 173.475 175.800 -0.162 0.000 1.129 406 F CA -2.543 55.333 58.000 -0.207 0.000 0.948 406 F CB 2.272 41.160 39.000 -0.187 0.000 1.315 406 F HN -0.760 6.963 8.300 -0.865 0.058 0.447 407 G N -2.055 106.721 108.800 -0.039 0.000 2.749 407 G HA2 0.591 4.668 3.960 0.065 0.000 0.300 407 G HA3 0.591 4.495 3.960 -0.092 0.000 0.300 407 G C -3.462 171.479 174.900 0.069 0.000 1.352 407 G CA -0.596 44.500 45.100 -0.007 0.000 0.789 407 G HN 0.100 8.283 8.290 -0.178 0.000 0.509 408 F N 0.650 120.553 119.950 -0.079 0.000 2.579 408 F HA 0.939 5.667 4.527 -0.018 -0.211 0.325 408 F C -2.630 173.096 175.800 -0.124 0.000 1.162 408 F CA -1.582 56.391 58.000 -0.044 0.000 0.946 408 F CB 3.894 42.911 39.000 0.029 0.000 1.211 408 F HN 0.666 8.921 8.300 0.109 0.111 0.447 409 V N 8.186 127.577 119.914 -0.872 0.000 2.483 409 V HA 0.210 3.887 4.120 -0.740 0.000 0.295 409 V C -2.279 173.181 176.094 -1.056 0.000 1.035 409 V CA -0.794 60.978 62.300 -0.880 0.000 0.896 409 V CB 2.997 34.347 31.823 -0.788 0.000 0.986 409 V HN 0.909 8.612 8.190 -0.637 0.106 0.447 410 E N 4.582 124.309 120.200 -0.789 0.000 2.244 410 E HA 0.378 4.471 4.350 -0.428 0.000 0.266 410 E C -1.950 174.413 176.600 -0.395 0.000 0.914 410 E CA -2.494 53.621 56.400 -0.475 0.000 0.794 410 E CB 3.940 33.529 29.700 -0.187 0.000 1.210 410 E HN 0.259 8.232 8.360 -0.644 0.000 0.414 411 Y N 0.304 120.579 120.300 -0.042 0.000 2.598 411 Y HA 0.123 4.673 4.550 0.000 0.000 0.340 411 Y C 0.251 176.160 175.900 0.014 0.000 1.038 411 Y CA -0.718 57.382 58.100 -0.001 0.000 1.100 411 Y CB 3.273 41.742 38.460 0.015 0.000 1.281 411 Y HN 0.127 8.458 8.280 0.084 0.000 0.488 412 K N 0.101 120.641 120.400 0.234 0.000 2.155 412 K HA -0.198 4.183 4.320 0.101 0.000 0.203 412 K C -0.216 176.447 176.600 0.104 0.000 1.052 412 K CA 2.154 58.518 56.287 0.129 0.000 0.948 412 K CB 0.409 32.971 32.500 0.103 0.000 0.728 412 K HN 0.402 8.845 8.250 0.322 0.000 0.448 413 K N -3.642 116.822 120.400 0.107 0.000 2.464 413 K HA 0.447 4.803 4.320 0.061 0.000 0.253 413 K C -2.136 174.492 176.600 0.047 0.000 0.933 413 K CA -3.117 53.204 56.287 0.058 0.000 0.801 413 K CB 1.076 33.589 32.500 0.021 0.000 1.271 413 K HN -0.785 7.530 8.250 0.144 0.021 0.430 414 P HA -0.270 4.329 4.420 0.069 -0.137 0.216 414 P C 1.389 178.682 177.300 -0.012 0.000 1.154 414 P CA 2.414 65.536 63.100 0.038 0.000 0.865 414 P CB 0.474 32.194 31.700 0.033 0.000 0.789 415 E N -2.049 118.128 120.200 -0.037 0.000 2.013 415 E HA -0.382 3.933 4.350 -0.058 0.000 0.202 415 E C 2.109 178.612 176.600 -0.162 0.000 1.018 415 E CA 3.948 60.303 56.400 -0.075 0.000 0.834 415 E CB -0.510 29.151 29.700 -0.065 0.000 0.770 415 E HN 0.259 8.595 8.360 -0.020 0.011 0.459 416 Q N -2.632 117.024 119.800 -0.239 0.000 2.142 416 Q HA -0.378 3.712 4.340 -0.418 0.000 0.213 416 Q C 2.375 177.902 176.000 -0.788 0.000 1.004 416 Q CA 3.207 58.694 55.803 -0.527 0.000 0.883 416 Q CB -0.741 27.630 28.738 -0.613 0.000 0.939 416 Q HN 0.160 8.333 8.270 -0.162 0.000 0.413 417 A N -2.254 120.253 122.820 -0.522 0.000 1.902 417 A HA -0.320 3.955 4.320 -0.074 0.000 0.217 417 A C 2.439 179.990 177.584 -0.055 0.000 1.181 417 A CA 3.115 55.088 52.037 -0.106 0.000 0.623 417 A CB -1.018 18.125 19.000 0.237 0.000 0.818 417 A HN -0.420 7.554 8.150 -0.290 0.002 0.443 418 Q N -2.557 117.199 119.800 -0.073 0.000 2.170 418 Q HA -0.360 3.980 4.340 0.000 0.000 0.203 418 Q C 2.618 178.577 176.000 -0.068 0.000 0.976 418 Q CA 2.778 58.557 55.803 -0.040 0.000 0.858 418 Q CB -0.483 28.233 28.738 -0.036 0.000 0.907 418 Q HN -0.018 8.097 8.270 -0.090 0.100 0.433 419 K N -0.360 119.961 120.400 -0.132 0.000 1.995 419 K HA -0.262 4.000 4.320 -0.096 0.000 0.207 419 K C 2.176 178.692 176.600 -0.139 0.000 1.041 419 K CA 3.010 59.217 56.287 -0.134 0.000 0.942 419 K CB 0.102 32.503 32.500 -0.164 0.000 0.731 419 K HN -0.115 7.907 8.250 -0.184 0.117 0.439 420 A N -1.024 121.679 122.820 -0.196 0.000 2.084 420 A HA -0.279 3.907 4.320 -0.224 0.000 0.221 420 A C 2.287 179.806 177.584 -0.107 0.000 1.161 420 A CA 2.776 54.708 52.037 -0.176 0.000 0.653 420 A CB -0.808 18.153 19.000 -0.065 0.000 0.802 420 A HN -0.008 7.963 8.150 -0.299 0.000 0.457 421 L N -0.786 120.425 121.223 -0.019 0.000 1.944 421 L HA -0.324 4.073 4.340 0.095 0.000 0.218 421 L C 1.151 178.023 176.870 0.003 0.000 1.075 421 L CA 3.302 58.164 54.840 0.036 0.000 0.767 421 L CB -0.253 41.834 42.059 0.047 0.000 0.890 421 L HN -0.379 7.784 8.230 -0.032 0.047 0.434 422 K N -3.713 116.676 120.400 -0.019 0.000 2.202 422 K HA -0.141 4.178 4.320 -0.001 0.000 0.201 422 K C 1.921 178.490 176.600 -0.052 0.000 1.051 422 K CA 1.178 57.453 56.287 -0.020 0.000 0.977 422 K CB 0.129 32.621 32.500 -0.013 0.000 0.792 422 K HN -0.498 7.737 8.250 -0.026 0.000 0.469 423 Q N -1.587 118.163 119.800 -0.083 0.000 2.133 423 Q HA -0.207 4.078 4.340 -0.091 0.000 0.208 423 Q C 2.075 177.988 176.000 -0.146 0.000 0.991 423 Q CA 2.468 58.204 55.803 -0.112 0.000 0.867 423 Q CB -0.072 28.585 28.738 -0.135 0.000 0.911 423 Q HN -0.077 8.144 8.270 -0.081 0.000 0.417 424 L N -4.120 116.991 121.223 -0.187 0.000 2.446 424 L HA -0.089 4.102 4.340 -0.248 0.000 0.219 424 L C -0.070 176.756 176.870 -0.073 0.000 1.116 424 L CA 0.246 54.951 54.840 -0.225 0.000 0.844 424 L CB 0.255 42.025 42.059 -0.482 0.000 0.970 424 L HN -0.601 7.400 8.230 -0.185 0.118 0.457 425 Q N -1.067 118.710 119.800 -0.039 0.000 2.361 425 Q HA -0.345 4.021 4.340 0.043 0.000 0.276 425 Q C 1.119 177.141 176.000 0.037 0.000 1.022 425 Q CA 2.073 57.888 55.803 0.020 0.000 0.898 425 Q CB 0.009 28.761 28.738 0.023 0.000 1.246 425 Q HN -0.695 7.362 8.270 -0.061 0.177 0.410 426 G N 4.744 113.580 108.800 0.059 0.000 2.253 426 G HA2 -0.462 3.526 3.960 0.048 0.000 0.251 426 G HA3 -0.462 3.525 3.960 0.046 0.000 0.251 426 G C -0.463 174.495 174.900 0.097 0.000 0.998 426 G CA 0.095 45.230 45.100 0.059 0.000 0.621 426 G HN 0.619 8.946 8.290 0.062 0.000 0.524 427 H N 3.537 122.598 119.070 -0.014 0.000 3.107 427 H HA -0.122 4.423 4.556 -0.018 0.000 0.301 427 H C -0.245 175.083 175.328 0.000 0.000 0.981 427 H CA -0.284 55.755 56.048 -0.015 0.000 1.443 427 H CB 0.424 30.169 29.762 -0.028 0.000 1.479 427 H HN -0.603 7.668 8.280 0.165 0.107 0.564 428 T N 8.881 123.322 114.554 -0.188 0.000 2.840 428 T HA -0.123 4.158 4.350 -0.115 0.000 0.276 428 T C -0.862 173.631 174.700 -0.346 0.000 0.912 428 T CA 0.752 62.728 62.100 -0.206 0.000 1.116 428 T CB -0.583 68.208 68.868 -0.128 0.000 0.895 428 T HN 0.096 8.307 8.240 -0.049 0.000 0.570 429 V N 6.897 126.677 119.914 -0.222 0.000 2.370 429 V HA 0.046 4.023 4.120 -0.238 0.000 0.283 429 V C -0.437 175.619 176.094 -0.063 0.000 1.023 429 V CA -1.464 60.735 62.300 -0.169 0.000 0.857 429 V CB 0.909 32.679 31.823 -0.089 0.000 0.985 429 V HN -0.201 7.911 8.190 -0.129 0.000 0.443 430 D N 9.123 129.490 120.400 -0.054 0.000 2.911 430 D HA -0.337 4.297 4.640 -0.010 0.000 0.227 430 D C 0.052 176.363 176.300 0.018 0.000 1.164 430 D CA 1.227 55.225 54.000 -0.004 0.000 0.782 430 D CB -1.062 39.747 40.800 0.015 0.000 1.094 430 D HN 0.851 9.174 8.370 -0.079 0.000 0.425 431 G N -5.546 103.221 108.800 -0.055 0.000 2.184 431 G HA2 -0.464 3.416 3.960 -0.133 0.000 0.264 431 G HA3 -0.464 3.413 3.960 -0.139 0.000 0.264 431 G C -0.520 174.219 174.900 -0.267 0.000 0.975 431 G CA 0.411 45.429 45.100 -0.137 0.000 0.642 431 G HN 0.296 8.511 8.290 -0.077 0.029 0.536 432 H N 0.986 120.021 119.070 -0.058 0.000 2.622 432 H HA 0.234 4.768 4.556 -0.036 0.000 0.363 432 H C -1.341 173.957 175.328 -0.050 0.000 1.151 432 H CA -0.914 55.105 56.048 -0.049 0.000 1.184 432 H CB 3.325 33.052 29.762 -0.057 0.000 1.643 432 H HN 0.039 8.137 8.280 0.054 0.214 0.531 433 K N 1.278 121.735 120.400 0.095 0.000 2.143 433 K HA 0.138 4.478 4.320 0.032 0.000 0.272 433 K C -0.593 176.045 176.600 0.063 0.000 1.001 433 K CA -0.464 55.857 56.287 0.056 0.000 0.915 433 K CB 1.269 33.797 32.500 0.046 0.000 1.047 433 K HN 0.129 8.451 8.250 0.120 0.000 0.458 434 L N 2.149 123.405 121.223 0.055 0.000 2.360 434 L HA 0.247 4.712 4.340 0.030 -0.107 0.271 434 L C -0.239 176.673 176.870 0.070 0.000 1.057 434 L CA -1.221 53.649 54.840 0.050 0.000 0.803 434 L CB 1.760 43.854 42.059 0.059 0.000 1.207 434 L HN 0.291 8.555 8.230 0.058 0.000 0.445 435 E N 2.318 122.559 120.200 0.070 0.000 2.035 435 E HA 0.106 4.525 4.350 0.115 0.000 0.271 435 E C -1.058 175.633 176.600 0.152 0.000 0.953 435 E CA -1.284 55.189 56.400 0.121 0.000 0.777 435 E CB 0.714 30.513 29.700 0.166 0.000 1.104 435 E HN 0.011 8.281 8.360 0.038 0.112 0.408 436 V N 6.934 126.945 119.914 0.161 0.000 2.465 436 V HA 0.515 4.951 4.120 0.200 -0.196 0.279 436 V C -0.212 176.030 176.094 0.247 0.000 1.045 436 V CA -0.879 61.541 62.300 0.201 0.000 0.938 436 V CB 0.464 32.389 31.823 0.169 0.000 0.986 436 V HN 0.131 8.660 8.190 0.133 -0.260 0.467 437 R N 4.329 125.038 120.500 0.349 0.000 2.771 437 R HA 0.358 4.808 4.340 0.184 0.000 0.274 437 R C -1.684 174.762 176.300 0.243 0.000 0.987 437 R CA -3.341 52.924 56.100 0.275 0.000 0.908 437 R CB 3.811 34.264 30.300 0.255 0.000 1.213 437 R HN 0.883 9.300 8.270 0.413 0.102 0.468 438 I N 3.722 124.383 120.570 0.152 0.000 2.460 438 I HA -0.110 4.158 4.170 0.164 0.000 0.297 438 I C 0.696 176.901 176.117 0.147 0.000 1.139 438 I CA -0.737 60.647 61.300 0.141 0.000 1.340 438 I CB -2.015 36.040 38.000 0.092 0.000 1.444 438 I HN 0.431 8.710 8.210 0.114 0.000 0.557 439 S N 8.567 124.402 115.700 0.225 0.000 2.542 439 S HA -0.286 4.321 4.470 0.228 0.000 0.287 439 S C -0.435 174.254 174.600 0.149 0.000 1.315 439 S CA 1.259 59.609 58.200 0.250 0.000 1.037 439 S CB 0.830 64.296 63.200 0.444 0.000 0.822 439 S HN -0.081 8.383 8.310 0.257 0.000 0.513 440 E N 1.162 121.418 120.200 0.092 0.000 2.759 440 E HA -0.261 4.101 4.350 0.020 0.000 0.280 440 E C -1.515 175.097 176.600 0.020 0.000 1.009 440 E CA 1.232 57.660 56.400 0.046 0.000 0.849 440 E CB -0.503 29.236 29.700 0.066 0.000 1.415 440 E HN 0.424 8.836 8.360 0.087 0.000 0.412 441 R N -1.252 119.246 120.500 -0.003 0.000 2.308 441 R HA 0.092 4.430 4.340 -0.003 0.000 0.305 441 R C 0.270 176.546 176.300 -0.041 0.000 1.053 441 R CA -0.901 55.187 56.100 -0.020 0.000 0.957 441 R CB 0.910 31.189 30.300 -0.035 0.000 1.022 441 R HN -0.377 7.863 8.270 -0.013 0.022 0.461 442 A N 6.301 129.104 122.820 -0.028 0.000 1.884 442 A HA -0.269 4.033 4.320 -0.030 0.000 0.219 442 A C -0.033 177.522 177.584 -0.048 0.000 1.197 442 A CA 2.034 54.052 52.037 -0.032 0.000 0.637 442 A CB -0.719 18.268 19.000 -0.022 0.000 0.827 442 A HN 0.478 8.617 8.150 -0.017 0.000 0.450 443 T N -2.598 111.925 114.554 -0.052 0.000 2.867 443 T HA -0.153 4.164 4.350 -0.055 0.000 0.297 443 T C -0.639 174.000 174.700 -0.102 0.000 0.989 443 T CA -0.027 62.033 62.100 -0.065 0.000 1.159 443 T CB -0.002 68.831 68.868 -0.058 0.000 0.928 443 T HN -0.394 7.820 8.240 -0.043 0.000 0.538 444 K N 5.050 125.391 120.400 -0.099 0.000 2.174 444 K HA 0.233 4.455 4.320 -0.163 0.000 0.275 444 K C -0.906 175.603 176.600 -0.153 0.000 1.015 444 K CA -2.192 54.017 56.287 -0.131 0.000 0.933 444 K CB 0.509 32.951 32.500 -0.097 0.000 1.025 444 K HN 0.030 8.234 8.250 -0.076 0.000 0.463 445 P HA 0.034 4.339 4.420 -0.191 0.000 0.271 445 P C -0.907 176.320 177.300 -0.122 0.000 1.220 445 P CA -0.283 62.688 63.100 -0.214 0.000 0.768 445 P CB 0.536 32.026 31.700 -0.349 0.000 0.848 446 A N 5.052 127.827 122.820 -0.076 0.000 2.478 446 A HA 0.167 4.457 4.320 -0.050 0.000 0.327 446 A C -0.477 177.092 177.584 -0.024 0.000 1.431 446 A CA -0.604 51.407 52.037 -0.045 0.000 1.014 446 A CB 0.137 19.119 19.000 -0.029 0.000 1.143 446 A HN 0.168 8.276 8.150 -0.070 0.000 0.532 447 S N 4.647 120.330 115.700 -0.029 0.000 2.416 447 S HA 0.102 4.579 4.470 0.012 0.000 0.287 447 S C 0.415 175.022 174.600 0.010 0.000 1.139 447 S CA -0.009 58.188 58.200 -0.005 0.000 1.058 447 S CB 0.533 63.720 63.200 -0.022 0.000 0.967 447 S HN 0.129 8.412 8.310 -0.045 0.000 0.495 448 G N 5.559 114.372 108.800 0.022 0.000 2.562 448 G HA2 0.242 4.212 3.960 0.016 0.000 0.275 448 G HA3 0.242 4.216 3.960 0.024 0.000 0.275 448 G C -1.784 173.136 174.900 0.033 0.000 1.196 448 G CA -1.093 44.021 45.100 0.023 0.000 0.908 448 G HN -0.025 8.281 8.290 0.027 0.000 0.524 449 P HA 0.214 4.657 4.420 0.038 0.000 0.275 449 P C -1.014 176.309 177.300 0.039 0.000 1.270 449 P CA -0.602 62.518 63.100 0.034 0.000 0.791 449 P CB 1.725 33.441 31.700 0.025 0.000 1.089 450 S N -2.448 113.276 115.700 0.040 0.000 3.186 450 S HA 0.098 4.594 4.470 0.043 0.000 0.253 450 S C -0.164 174.456 174.600 0.032 0.000 1.071 450 S CA 0.088 58.313 58.200 0.042 0.000 0.796 450 S CB 0.127 63.359 63.200 0.054 0.000 0.818 450 S HN 0.188 8.520 8.310 0.036 0.000 0.498 451 S N 0.497 116.213 115.700 0.027 0.000 2.645 451 S HA 0.613 5.095 4.470 0.021 0.000 0.266 451 S C 0.088 174.699 174.600 0.018 0.000 1.258 451 S CA 0.237 58.450 58.200 0.020 0.000 0.990 451 S CB 1.045 64.254 63.200 0.016 0.000 0.967 451 S HN 0.242 8.569 8.310 0.029 0.000 0.556 452 G N 0.000 108.809 108.800 0.015 0.000 5.446 452 G HA2 0.000 nan 3.960 nan 0.000 0.244 452 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 452 G CA 0.000 45.108 45.100 0.013 0.000 0.502 452 G HN 0.000 8.298 8.290 0.014 0.000 0.925