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 1u9l_1_B DATA FIRST_RESID 352 DATA SEQUENCE AHAAIDTFTK YLDIDEDFAT VLVEEGFSTL EELAYVPMKE LLEIEGLDEP DATA SEQUENCE TVEALRERAK NALATIAQAQ 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 352 A HA 0.000 nan 4.320 nan 0.000 0.000 352 A C 0.000 177.585 177.584 0.002 0.000 0.000 352 A CA 0.000 52.055 52.037 0.030 0.000 0.000 352 A CB 0.000 19.001 19.000 0.001 0.000 0.000 353 H N 1.029 120.073 119.070 -0.043 0.000 2.319 353 H HA 0.096 4.652 4.556 0.000 0.000 0.299 353 H C 2.467 177.760 175.328 -0.058 0.000 1.092 353 H CA 2.332 58.358 56.048 -0.038 0.000 1.302 353 H CB -0.232 29.516 29.762 -0.022 0.000 1.373 353 H HN 0.597 nan 8.280 nan 0.000 0.497 354 A N 0.924 123.787 122.820 0.073 0.000 1.902 354 A HA -0.104 4.216 4.320 0.000 0.000 0.217 354 A C 2.580 180.105 177.584 -0.097 0.000 1.181 354 A CA 1.769 53.803 52.037 -0.005 0.000 0.623 354 A CB -1.142 17.850 19.000 -0.014 0.000 0.818 354 A HN 0.477 nan 8.150 nan 0.000 0.443 355 A N 0.014 122.727 122.820 -0.178 0.000 1.902 355 A HA -0.104 4.216 4.320 0.000 0.000 0.217 355 A C 2.115 179.358 177.584 -0.568 0.000 1.181 355 A CA 1.565 53.337 52.037 -0.442 0.000 0.623 355 A CB -0.646 18.089 19.000 -0.441 0.000 0.818 355 A HN 0.515 nan 8.150 nan 0.000 0.443 356 I N -0.035 120.370 120.570 -0.274 0.000 2.226 356 I HA -0.248 3.922 4.170 0.000 0.000 0.245 356 I C 1.777 177.874 176.117 -0.033 0.000 1.100 356 I CA 1.563 62.791 61.300 -0.119 0.000 1.374 356 I CB -0.495 37.471 38.000 -0.057 0.000 1.057 356 I HN 0.287 nan 8.210 nan 0.000 0.413 357 D N 0.304 120.686 120.400 -0.029 0.000 2.178 357 D HA -0.123 4.517 4.640 0.000 0.000 0.202 357 D C 2.188 178.526 176.300 0.064 0.000 0.974 357 D CA 1.446 55.460 54.000 0.023 0.000 0.841 357 D CB -0.219 40.596 40.800 0.025 0.000 0.953 357 D HN 0.312 nan 8.370 nan 0.000 0.478 358 T N 0.979 115.551 114.554 0.032 0.000 2.737 358 T HA -0.108 4.242 4.350 0.000 0.000 0.265 358 T C 1.731 176.634 174.700 0.337 0.000 1.038 358 T CA 0.623 62.827 62.100 0.172 0.000 1.144 358 T CB -0.214 68.658 68.868 0.007 0.000 0.866 358 T HN 0.024 nan 8.240 nan 0.000 0.434 359 F N 2.192 122.186 119.950 0.073 0.000 2.075 359 F HA -0.103 4.424 4.527 0.000 0.000 0.297 359 F C 3.019 178.820 175.800 0.001 0.000 1.113 359 F CA 1.375 59.384 58.000 0.015 0.000 1.218 359 F CB -1.854 37.121 39.000 -0.042 0.000 0.984 359 F HN 0.275 nan 8.300 nan 0.000 0.472 360 T N -1.510 113.167 114.554 0.204 0.000 2.746 360 T HA -0.250 4.100 4.350 0.000 0.000 0.267 360 T C 2.031 176.762 174.700 0.051 0.000 1.039 360 T CA 1.658 63.815 62.100 0.095 0.000 1.142 360 T CB -0.483 68.427 68.868 0.071 0.000 0.866 360 T HN 0.274 nan 8.240 nan 0.000 0.444 361 K N -0.217 120.211 120.400 0.048 0.000 2.031 361 K HA -0.056 4.264 4.320 0.000 0.000 0.205 361 K C 1.942 178.439 176.600 -0.171 0.000 1.049 361 K CA 1.164 57.399 56.287 -0.086 0.000 0.939 361 K CB -0.215 32.195 32.500 -0.150 0.000 0.717 361 K HN 0.497 nan 8.250 nan 0.000 0.438 362 Y N 0.154 120.477 120.300 0.038 0.000 2.503 362 Y HA 0.107 4.657 4.550 -0.000 0.000 0.278 362 Y C 1.609 177.501 175.900 -0.013 0.000 1.111 362 Y CA 0.350 58.462 58.100 0.020 0.000 1.270 362 Y CB 0.456 38.939 38.460 0.039 0.000 1.063 362 Y HN -0.022 nan 8.280 nan 0.000 0.548 363 L N -1.113 120.169 121.223 0.099 0.000 2.590 363 L HA 0.102 4.442 4.340 0.000 0.000 0.227 363 L C -0.179 176.664 176.870 -0.045 0.000 1.099 363 L CA 0.127 54.953 54.840 -0.024 0.000 0.872 363 L CB 0.196 42.167 42.059 -0.148 0.000 1.088 363 L HN -0.017 nan 8.230 nan 0.000 0.479 364 D N 1.844 122.233 120.400 -0.019 0.000 2.718 364 D HA -0.154 4.486 4.640 0.000 0.000 0.242 364 D C -0.417 175.879 176.300 -0.007 0.000 1.123 364 D CA 0.971 54.963 54.000 -0.013 0.000 0.690 364 D CB -0.882 39.911 40.800 -0.012 0.000 1.059 364 D HN 0.452 nan 8.370 nan 0.000 0.429 365 I N -2.607 117.954 120.570 -0.014 0.000 2.785 365 I HA 0.582 4.752 4.170 0.000 0.000 0.302 365 I C 0.263 176.431 176.117 0.085 0.000 1.069 365 I CA -1.176 60.140 61.300 0.028 0.000 1.045 365 I CB 2.077 39.934 38.000 -0.238 0.000 1.236 365 I HN -0.228 nan 8.210 nan 0.000 0.429 366 D N 2.639 123.137 120.400 0.163 0.000 2.377 366 D HA 0.069 4.709 4.640 0.000 0.000 0.245 366 D C 0.711 177.095 176.300 0.139 0.000 1.196 366 D CA -0.108 53.967 54.000 0.126 0.000 0.962 366 D CB 0.980 41.845 40.800 0.108 0.000 1.127 366 D HN 0.738 nan 8.370 nan 0.000 0.471 367 E N -0.295 119.964 120.200 0.097 0.000 2.065 367 E HA -0.220 4.130 4.350 0.000 0.000 0.201 367 E C 1.292 177.958 176.600 0.110 0.000 1.016 367 E CA 1.852 58.304 56.400 0.087 0.000 0.818 367 E CB -0.193 29.538 29.700 0.053 0.000 0.749 367 E HN 0.469 nan 8.360 nan 0.000 0.453 368 D N -0.725 119.740 120.400 0.108 0.000 2.149 368 D HA -0.166 4.474 4.640 0.000 0.000 0.198 368 D C 1.814 178.228 176.300 0.190 0.000 0.990 368 D CA 0.736 54.801 54.000 0.107 0.000 0.839 368 D CB -0.427 40.411 40.800 0.064 0.000 0.948 368 D HN 0.244 nan 8.370 nan 0.000 0.460 369 F N 1.239 121.206 119.950 0.028 0.000 2.075 369 F HA -0.225 4.303 4.527 0.000 0.000 0.297 369 F C 2.333 178.168 175.800 0.057 0.000 1.113 369 F CA 1.067 59.081 58.000 0.025 0.000 1.218 369 F CB 0.159 39.163 39.000 0.006 0.000 0.984 369 F HN -0.043 nan 8.300 nan 0.000 0.472 370 A N -0.207 122.763 122.820 0.250 0.000 1.940 370 A HA -0.210 4.110 4.320 0.000 0.000 0.219 370 A C 2.002 179.744 177.584 0.264 0.000 1.176 370 A CA 2.280 54.461 52.037 0.240 0.000 0.631 370 A CB -1.345 17.807 19.000 0.254 0.000 0.814 370 A HN 0.453 nan 8.150 nan 0.000 0.446 371 T N -0.402 114.261 114.554 0.182 0.000 2.788 371 T HA -0.106 4.244 4.350 0.000 0.000 0.268 371 T C 1.847 176.633 174.700 0.144 0.000 1.044 371 T CA 1.524 63.696 62.100 0.120 0.000 1.139 371 T CB -0.369 68.539 68.868 0.067 0.000 0.867 371 T HN 0.179 nan 8.240 nan 0.000 0.454 372 V N 1.438 121.460 119.914 0.181 0.000 2.427 372 V HA -0.101 4.019 4.120 0.000 0.000 0.248 372 V C 2.446 178.667 176.094 0.212 0.000 1.051 372 V CA 1.355 63.758 62.300 0.172 0.000 1.048 372 V CB -0.675 31.251 31.823 0.171 0.000 0.666 372 V HN 0.436 nan 8.190 nan 0.000 0.456 373 L N -0.492 120.886 121.223 0.259 0.000 1.994 373 L HA -0.156 4.184 4.340 0.000 0.000 0.208 373 L C 2.508 179.597 176.870 0.366 0.000 1.071 373 L CA 1.274 56.292 54.840 0.297 0.000 0.745 373 L CB -0.749 41.425 42.059 0.191 0.000 0.892 373 L HN 0.177 nan 8.230 nan 0.000 0.431 374 V N -0.049 120.056 119.914 0.318 0.000 2.332 374 V HA -0.291 3.829 4.120 0.000 0.000 0.248 374 V C 2.324 178.497 176.094 0.130 0.000 1.055 374 V CA 1.878 64.303 62.300 0.209 0.000 1.038 374 V CB -0.576 31.305 31.823 0.098 0.000 0.651 374 V HN 0.479 nan 8.190 nan 0.000 0.450 375 E N -0.344 119.929 120.200 0.121 0.000 2.265 375 E HA -0.168 4.182 4.350 0.000 0.000 0.196 375 E C 1.755 178.402 176.600 0.079 0.000 0.996 375 E CA 0.742 57.190 56.400 0.080 0.000 0.832 375 E CB -0.041 29.703 29.700 0.073 0.000 0.756 375 E HN 0.567 nan 8.360 nan 0.000 0.491 376 E N -0.430 119.853 120.200 0.138 0.000 2.465 376 E HA 0.049 4.399 4.350 0.000 0.000 0.191 376 E C 0.906 177.467 176.600 -0.064 0.000 1.053 376 E CA 0.400 56.876 56.400 0.128 0.000 0.869 376 E CB 0.915 30.796 29.700 0.302 0.000 0.977 376 E HN 0.371 nan 8.360 nan 0.000 0.483 377 G N 1.177 109.920 108.800 -0.094 0.000 2.141 377 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 377 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 377 G C -0.152 174.495 174.900 -0.422 0.000 0.984 377 G CA -0.347 44.586 45.100 -0.278 0.000 0.660 377 G HN 0.162 nan 8.290 nan 0.000 0.525 378 F N 1.724 121.738 119.950 0.106 0.000 2.361 378 F HA 0.575 5.102 4.527 -0.000 0.000 0.364 378 F C 1.111 177.066 175.800 0.258 0.000 1.117 378 F CA -0.298 57.795 58.000 0.154 0.000 1.071 378 F CB 2.102 41.177 39.000 0.126 0.000 1.188 378 F HN 0.167 nan 8.300 nan 0.000 0.464 379 S N -0.531 115.351 115.700 0.304 0.000 2.780 379 S HA 0.205 4.675 4.470 0.000 0.000 0.248 379 S C 0.228 174.865 174.600 0.062 0.000 1.036 379 S CA 0.021 58.282 58.200 0.101 0.000 1.061 379 S CB -0.169 63.020 63.200 -0.018 0.000 1.037 379 S HN 0.557 nan 8.310 nan 0.000 0.584 380 T N -1.158 113.586 114.554 0.316 0.000 2.906 380 T HA 0.651 5.001 4.350 0.000 0.000 0.295 380 T C 0.760 175.678 174.700 0.362 0.000 1.061 380 T CA -0.918 61.331 62.100 0.249 0.000 1.000 380 T CB 1.187 70.135 68.868 0.134 0.000 1.103 380 T HN 0.016 nan 8.240 nan 0.000 0.486 381 L N 0.452 121.830 121.223 0.258 0.000 2.141 381 L HA -0.012 4.328 4.340 0.000 0.000 0.209 381 L C 2.650 179.502 176.870 -0.029 0.000 1.094 381 L CA 1.276 56.172 54.840 0.093 0.000 0.763 381 L CB -0.520 41.544 42.059 0.009 0.000 0.908 381 L HN 0.723 nan 8.230 nan 0.000 0.437 382 E N 0.357 120.582 120.200 0.043 0.000 2.077 382 E HA -0.224 4.126 4.350 0.000 0.000 0.193 382 E C 2.071 178.721 176.600 0.084 0.000 0.989 382 E CA 1.231 57.685 56.400 0.089 0.000 0.800 382 E CB -0.080 29.748 29.700 0.214 0.000 0.746 382 E HN 0.438 nan 8.360 nan 0.000 0.452 383 E N 0.218 120.502 120.200 0.140 0.000 2.058 383 E HA -0.177 4.173 4.350 0.000 0.000 0.194 383 E C 2.113 178.757 176.600 0.074 0.000 0.997 383 E CA 0.999 57.521 56.400 0.203 0.000 0.801 383 E CB -0.173 29.737 29.700 0.350 0.000 0.746 383 E HN 0.216 nan 8.360 nan 0.000 0.450 384 L N 0.383 121.572 121.223 -0.056 0.000 2.046 384 L HA -0.180 4.160 4.340 0.000 0.000 0.208 384 L C 2.549 179.244 176.870 -0.292 0.000 1.077 384 L CA 1.035 55.714 54.840 -0.269 0.000 0.747 384 L CB -0.463 41.368 42.059 -0.380 0.000 0.896 384 L HN 0.165 nan 8.230 nan 0.000 0.432 385 A N -0.875 121.718 122.820 -0.377 0.000 1.929 385 A HA -0.140 4.180 4.320 0.000 0.000 0.216 385 A C 1.700 178.942 177.584 -0.569 0.000 1.176 385 A CA 1.237 52.911 52.037 -0.606 0.000 0.628 385 A CB -0.435 17.959 19.000 -1.010 0.000 0.816 385 A HN 0.504 nan 8.150 nan 0.000 0.444 386 Y N -2.141 118.151 120.300 -0.012 0.000 2.453 386 Y HA 0.350 4.900 4.550 -0.000 0.000 0.247 386 Y C 0.855 176.767 175.900 0.020 0.000 1.124 386 Y CA -0.543 57.558 58.100 0.003 0.000 1.243 386 Y CB 0.328 38.795 38.460 0.011 0.000 1.213 386 Y HN 0.038 nan 8.280 nan 0.000 0.523 387 V N 3.300 123.298 119.914 0.139 0.000 2.740 387 V HA 0.114 4.234 4.120 0.000 0.000 0.303 387 V C -2.138 174.009 176.094 0.088 0.000 1.054 387 V CA -2.045 60.342 62.300 0.145 0.000 1.106 387 V CB 0.968 32.923 31.823 0.220 0.000 0.957 387 V HN -0.006 nan 8.190 nan 0.000 0.486 388 P HA 0.081 nan 4.420 nan 0.000 0.261 388 P C 0.951 178.273 177.300 0.037 0.000 1.183 388 P CA 0.411 63.547 63.100 0.060 0.000 0.761 388 P CB 0.348 32.085 31.700 0.062 0.000 0.785 389 M N 2.653 122.260 119.600 0.011 0.000 2.146 389 M HA -0.304 4.176 4.480 0.000 0.000 0.256 389 M C 2.032 178.331 176.300 -0.003 0.000 1.075 389 M CA 1.997 57.288 55.300 -0.015 0.000 1.082 389 M CB -0.563 32.028 32.600 -0.015 0.000 1.355 389 M HN 0.446 nan 8.290 nan 0.000 0.402 390 K N 0.499 120.911 120.400 0.020 0.000 2.089 390 K HA -0.233 4.087 4.320 0.000 0.000 0.210 390 K C 1.641 178.271 176.600 0.051 0.000 1.048 390 K CA 1.667 57.972 56.287 0.030 0.000 0.926 390 K CB -0.074 32.448 32.500 0.036 0.000 0.714 390 K HN 0.281 nan 8.250 nan 0.000 0.448 391 E N 0.696 120.946 120.200 0.084 0.000 2.118 391 E HA -0.187 4.163 4.350 0.000 0.000 0.195 391 E C 2.131 178.818 176.600 0.145 0.000 0.992 391 E CA 1.147 57.650 56.400 0.171 0.000 0.804 391 E CB -0.124 29.756 29.700 0.300 0.000 0.741 391 E HN 0.436 nan 8.360 nan 0.000 0.458 392 L N -0.068 121.143 121.223 -0.020 0.000 2.102 392 L HA -0.060 4.280 4.340 0.000 0.000 0.202 392 L C 2.324 179.171 176.870 -0.039 0.000 1.076 392 L CA 0.223 54.983 54.840 -0.134 0.000 0.761 392 L CB -0.287 41.610 42.059 -0.270 0.000 0.921 392 L HN 0.112 nan 8.230 nan 0.000 0.444 393 L N 0.354 121.563 121.223 -0.024 0.000 2.261 393 L HA -0.195 4.145 4.340 0.000 0.000 0.216 393 L C 1.935 178.812 176.870 0.012 0.000 1.114 393 L CA 1.725 56.561 54.840 -0.008 0.000 0.777 393 L CB -0.900 41.155 42.059 -0.006 0.000 0.910 393 L HN 0.424 nan 8.230 nan 0.000 0.440 394 E N -0.119 120.100 120.200 0.031 0.000 2.465 394 E HA 0.067 4.417 4.350 0.000 0.000 0.191 394 E C 0.689 177.319 176.600 0.050 0.000 1.053 394 E CA -0.245 56.179 56.400 0.040 0.000 0.869 394 E CB 0.175 29.904 29.700 0.048 0.000 0.977 394 E HN 0.481 nan 8.360 nan 0.000 0.483 395 I N -0.941 119.662 120.570 0.056 0.000 2.385 395 I HA 0.252 4.422 4.170 0.000 0.000 0.294 395 I C 0.098 176.237 176.117 0.037 0.000 0.988 395 I CA -0.810 60.530 61.300 0.066 0.000 1.265 395 I CB 1.234 39.296 38.000 0.102 0.000 1.388 395 I HN -0.203 nan 8.210 nan 0.000 0.480 396 E N 5.004 125.223 120.200 0.031 0.000 2.465 396 E HA 0.253 4.603 4.350 0.000 0.000 0.260 396 E C 1.031 177.630 176.600 -0.001 0.000 0.980 396 E CA 1.117 57.524 56.400 0.012 0.000 0.927 396 E CB 0.295 30.002 29.700 0.011 0.000 0.934 396 E HN 1.075 nan 8.360 nan 0.000 0.459 397 G N 3.772 112.561 108.800 -0.019 0.000 2.213 397 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 397 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 397 G C -0.010 174.852 174.900 -0.065 0.000 0.992 397 G CA -0.007 45.063 45.100 -0.049 0.000 0.632 397 G HN 0.499 nan 8.290 nan 0.000 0.511 398 L N 2.457 123.661 121.223 -0.031 0.000 2.294 398 L HA 0.506 4.846 4.340 0.000 0.000 0.283 398 L C -0.202 176.658 176.870 -0.018 0.000 1.015 398 L CA -0.909 53.917 54.840 -0.023 0.000 0.831 398 L CB 1.307 43.372 42.059 0.010 0.000 1.217 398 L HN 0.402 nan 8.230 nan 0.000 0.420 399 D N 0.443 120.830 120.400 -0.023 0.000 2.387 399 D HA 0.084 4.724 4.640 0.000 0.000 0.255 399 D C 0.789 177.081 176.300 -0.014 0.000 1.081 399 D CA -0.746 53.243 54.000 -0.018 0.000 0.994 399 D CB 0.958 41.745 40.800 -0.021 0.000 1.127 399 D HN 0.473 nan 8.370 nan 0.000 0.513 400 E N -0.249 119.943 120.200 -0.013 0.000 2.070 400 E HA -0.175 4.175 4.350 0.000 0.000 0.197 400 E C -0.825 175.767 176.600 -0.014 0.000 1.004 400 E CA 1.285 57.676 56.400 -0.014 0.000 0.805 400 E CB -0.823 28.870 29.700 -0.012 0.000 0.744 400 E HN 0.360 nan 8.360 nan 0.000 0.451 401 P HA -0.105 nan 4.420 nan 0.000 0.215 401 P C 1.174 178.473 177.300 -0.002 0.000 1.153 401 P CA 1.792 64.887 63.100 -0.009 0.000 0.853 401 P CB -0.039 31.656 31.700 -0.008 0.000 0.788 402 T N -0.894 113.664 114.554 0.006 0.000 2.777 402 T HA -0.092 4.258 4.350 0.000 0.000 0.266 402 T C 1.840 176.560 174.700 0.033 0.000 1.040 402 T CA 1.139 63.262 62.100 0.039 0.000 1.141 402 T CB -1.030 67.867 68.868 0.049 0.000 0.868 402 T HN -0.114 nan 8.240 nan 0.000 0.444 403 V N 1.798 121.711 119.914 -0.000 0.000 2.343 403 V HA -0.143 3.977 4.120 0.000 0.000 0.247 403 V C 2.685 178.741 176.094 -0.064 0.000 1.051 403 V CA 1.530 63.804 62.300 -0.043 0.000 1.036 403 V CB -0.497 31.293 31.823 -0.055 0.000 0.654 403 V HN 0.446 nan 8.190 nan 0.000 0.451 404 E N 0.286 120.460 120.200 -0.043 0.000 2.110 404 E HA -0.179 4.171 4.350 0.000 0.000 0.193 404 E C 2.352 178.921 176.600 -0.051 0.000 0.988 404 E CA 1.449 57.821 56.400 -0.046 0.000 0.804 404 E CB -0.406 29.277 29.700 -0.029 0.000 0.745 404 E HN 0.594 nan 8.360 nan 0.000 0.458 405 A N 1.257 124.055 122.820 -0.036 0.000 1.898 405 A HA -0.118 4.202 4.320 0.000 0.000 0.216 405 A C 2.369 179.910 177.584 -0.073 0.000 1.181 405 A CA 0.913 52.929 52.037 -0.035 0.000 0.620 405 A CB -0.683 18.316 19.000 -0.002 0.000 0.819 405 A HN 0.155 nan 8.150 nan 0.000 0.442 406 L N -1.032 120.133 121.223 -0.098 0.000 2.017 406 L HA -0.205 4.135 4.340 0.000 0.000 0.208 406 L C 2.928 179.674 176.870 -0.207 0.000 1.073 406 L CA 1.576 56.301 54.840 -0.192 0.000 0.745 406 L CB -0.390 41.525 42.059 -0.241 0.000 0.894 406 L HN 0.365 nan 8.230 nan 0.000 0.432 407 R N -0.586 119.807 120.500 -0.179 0.000 2.091 407 R HA -0.200 4.140 4.340 0.000 0.000 0.238 407 R C 2.270 178.474 176.300 -0.160 0.000 1.136 407 R CA 1.405 57.392 56.100 -0.188 0.000 0.959 407 R CB -0.353 29.856 30.300 -0.151 0.000 0.856 407 R HN 0.360 nan 8.270 nan 0.000 0.437 408 E N 1.441 121.574 120.200 -0.112 0.000 2.077 408 E HA -0.199 4.151 4.350 0.000 0.000 0.193 408 E C 1.880 178.429 176.600 -0.085 0.000 0.989 408 E CA 1.305 57.656 56.400 -0.082 0.000 0.800 408 E CB 0.068 29.736 29.700 -0.053 0.000 0.746 408 E HN 0.291 nan 8.360 nan 0.000 0.452 409 R N 0.055 120.498 120.500 -0.095 0.000 2.096 409 R HA -0.067 4.273 4.340 0.000 0.000 0.235 409 R C 2.471 178.715 176.300 -0.094 0.000 1.127 409 R CA 1.127 57.178 56.100 -0.081 0.000 0.968 409 R CB -0.311 29.934 30.300 -0.092 0.000 0.861 409 R HN 0.172 nan 8.270 nan 0.000 0.440 410 A N 1.545 124.272 122.820 -0.156 0.000 1.898 410 A HA -0.166 4.154 4.320 0.000 0.000 0.216 410 A C 1.905 179.389 177.584 -0.166 0.000 1.181 410 A CA 1.266 53.196 52.037 -0.179 0.000 0.620 410 A CB -0.202 18.638 19.000 -0.266 0.000 0.819 410 A HN 0.183 nan 8.150 nan 0.000 0.442 411 K N -0.292 120.001 120.400 -0.177 0.000 2.057 411 K HA -0.137 4.183 4.320 0.000 0.000 0.207 411 K C 1.688 178.257 176.600 -0.051 0.000 1.049 411 K CA 1.753 57.958 56.287 -0.136 0.000 0.931 411 K CB -0.288 32.151 32.500 -0.103 0.000 0.714 411 K HN 0.586 nan 8.250 nan 0.000 0.440 412 N N 0.213 118.890 118.700 -0.037 0.000 2.396 412 N HA -0.070 4.670 4.740 0.000 0.000 0.180 412 N C 1.604 177.126 175.510 0.020 0.000 1.028 412 N CA 0.536 53.584 53.050 -0.002 0.000 0.893 412 N CB 0.088 38.575 38.487 0.000 0.000 0.967 412 N HN 0.176 nan 8.380 nan 0.000 0.440 413 A N 0.868 123.695 122.820 0.011 0.000 1.897 413 A HA -0.024 4.296 4.320 0.000 0.000 0.215 413 A C 2.043 179.607 177.584 -0.034 0.000 1.181 413 A CA 0.809 52.877 52.037 0.052 0.000 0.620 413 A CB -0.530 18.494 19.000 0.041 0.000 0.821 413 A HN 0.160 nan 8.150 nan 0.000 0.443 414 L N -0.696 120.495 121.223 -0.054 0.000 2.083 414 L HA -0.188 4.152 4.340 0.000 0.000 0.209 414 L C 3.083 179.951 176.870 -0.003 0.000 1.083 414 L CA 1.008 55.822 54.840 -0.042 0.000 0.752 414 L CB -0.571 41.486 42.059 -0.003 0.000 0.899 414 L HN 0.440 nan 8.230 nan 0.000 0.433 415 A N -0.352 122.477 122.820 0.015 0.000 1.902 415 A HA -0.200 4.120 4.320 0.000 0.000 0.217 415 A C 2.377 179.981 177.584 0.033 0.000 1.181 415 A CA 2.346 54.399 52.037 0.027 0.000 0.623 415 A CB -0.907 18.110 19.000 0.028 0.000 0.818 415 A HN 0.363 nan 8.150 nan 0.000 0.443 416 T N 0.357 114.939 114.554 0.048 0.000 2.708 416 T HA -0.106 4.244 4.350 0.000 0.000 0.266 416 T C 1.782 176.527 174.700 0.075 0.000 1.037 416 T CA 1.608 63.756 62.100 0.080 0.000 1.146 416 T CB -0.420 68.537 68.868 0.149 0.000 0.865 416 T HN 0.428 nan 8.240 nan 0.000 0.435 417 I N 1.194 121.785 120.570 0.034 0.000 2.286 417 I HA -0.149 4.021 4.170 0.000 0.000 0.248 417 I C 2.804 178.925 176.117 0.006 0.000 1.115 417 I CA 0.991 62.288 61.300 -0.005 0.000 1.392 417 I CB -0.377 37.540 38.000 -0.139 0.000 1.065 417 I HN 0.188 nan 8.210 nan 0.000 0.418 418 A N -0.065 122.760 122.820 0.007 0.000 1.968 418 A HA -0.233 4.087 4.320 0.000 0.000 0.217 418 A C 2.315 179.911 177.584 0.020 0.000 1.169 418 A CA 1.323 53.367 52.037 0.013 0.000 0.638 418 A CB -0.550 18.460 19.000 0.017 0.000 0.812 418 A HN 0.512 nan 8.150 nan 0.000 0.446 419 Q N -0.254 119.562 119.800 0.027 0.000 2.224 419 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 419 Q C 1.704 177.721 176.000 0.029 0.000 0.970 419 Q CA 1.089 56.909 55.803 0.028 0.000 0.865 419 Q CB -0.293 28.465 28.738 0.033 0.000 0.922 419 Q HN 0.564 nan 8.270 nan 0.000 0.445 420 A N -0.058 122.783 122.820 0.036 0.000 2.258 420 A HA 0.170 4.490 4.320 0.000 0.000 0.206 420 A C 0.742 178.342 177.584 0.027 0.000 1.222 420 A CA 1.053 53.113 52.037 0.038 0.000 0.822 420 A CB -0.639 18.393 19.000 0.054 0.000 0.804 420 A HN 0.557 nan 8.150 nan 0.000 0.483 421 Q N 0.000 119.812 119.800 0.021 0.000 2.315 421 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 421 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 421 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 421 Q HN 0.000 nan 8.270 nan 0.000 0.481