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 2w0p_1_B DATA FIRST_RESID 2236 DATA SEQUENCE GGAHKVRAGG PGLERAEAGV PAEFSIWTRE AGAGGLAIAV EGPSKAEISF DATA SEQUENCE EDRKDGSCGV AYVVQEPGDY EVSVKFNEEH IPDSPFVVPV ASPS 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 2236 G HA2 0.000 nan 3.960 nan 0.000 0.244 2236 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2236 G C 0.000 175.125 174.900 0.375 0.000 0.946 2236 G CA 0.000 45.261 45.100 0.268 0.000 0.502 2237 G N 0.432 109.486 108.800 0.424 0.000 3.636 2237 G HA2 0.558 4.515 3.960 -0.005 0.000 0.260 2237 G HA3 0.558 4.515 3.960 -0.005 0.000 0.260 2237 G C 1.236 176.201 174.900 0.109 0.000 1.014 2237 G CA 1.045 46.293 45.100 0.246 0.000 1.797 2237 G HN 1.404 nan 8.290 nan 0.000 0.637 2238 A N 1.556 124.561 122.820 0.308 0.000 1.948 2238 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 2238 A C 2.162 179.809 177.584 0.104 0.000 1.177 2238 A CA 1.803 53.967 52.037 0.212 0.000 0.636 2238 A CB -0.571 18.603 19.000 0.291 0.000 0.815 2238 A HN 0.781 nan 8.150 nan 0.000 0.449 2239 H N -0.449 118.653 119.070 0.054 0.000 2.518 2239 H HA 0.035 4.588 4.556 -0.006 0.000 0.289 2239 H C 1.240 176.572 175.328 0.007 0.000 1.051 2239 H CA 1.577 57.646 56.048 0.035 0.000 1.280 2239 H CB -0.240 29.544 29.762 0.035 0.000 1.380 2239 H HN 0.518 nan 8.280 nan 0.000 0.566 2240 K N 0.782 120.882 120.400 -0.500 0.000 2.379 2240 K HA 0.180 4.497 4.320 -0.005 0.000 0.194 2240 K C 0.376 176.841 176.600 -0.224 0.000 1.031 2240 K CA 0.011 56.048 56.287 -0.417 0.000 1.037 2240 K CB 0.952 33.198 32.500 -0.423 0.000 0.824 2240 K HN 0.003 nan 8.250 nan 0.000 0.516 2241 V N 2.527 122.323 119.914 -0.197 0.000 2.686 2241 V HA 0.155 4.272 4.120 -0.005 0.000 0.295 2241 V C 0.344 176.467 176.094 0.049 0.000 1.055 2241 V CA -0.431 61.804 62.300 -0.107 0.000 1.050 2241 V CB 0.953 32.678 31.823 -0.162 0.000 0.984 2241 V HN 0.174 nan 8.190 nan 0.000 0.482 2242 R N 2.215 122.814 120.500 0.166 0.000 2.750 2242 R HA 0.877 5.214 4.340 -0.005 0.000 0.281 2242 R C -0.609 175.956 176.300 0.442 0.000 0.972 2242 R CA -0.564 55.697 56.100 0.268 0.000 0.912 2242 R CB 2.055 32.481 30.300 0.209 0.000 1.187 2242 R HN 0.845 nan 8.270 nan 0.000 0.464 2243 A N 0.188 123.251 122.820 0.406 0.000 2.515 2243 A HA 0.929 5.246 4.320 -0.005 0.000 0.296 2243 A C -0.710 177.068 177.584 0.324 0.000 1.094 2243 A CA -0.335 51.920 52.037 0.363 0.000 0.718 2243 A CB 2.412 21.544 19.000 0.219 0.000 1.307 2243 A HN 0.747 nan 8.150 nan 0.000 0.408 2244 G N -1.338 107.631 108.800 0.282 0.000 2.547 2244 G HA2 0.857 4.814 3.960 -0.005 0.000 0.291 2244 G HA3 0.857 4.814 3.960 -0.005 0.000 0.291 2244 G C -0.368 174.633 174.900 0.168 0.000 1.471 2244 G CA 0.306 45.518 45.100 0.187 0.000 0.798 2244 G HN 2.509 nan 8.290 nan 0.000 0.504 2245 G N -0.441 108.418 108.800 0.099 0.000 2.347 2245 G HA2 0.501 4.459 3.960 -0.005 0.000 0.321 2245 G HA3 0.501 4.459 3.960 -0.005 0.000 0.321 2245 G C -2.168 172.763 174.900 0.051 0.000 1.412 2245 G CA 0.323 45.485 45.100 0.102 0.000 0.990 2245 G HN 0.619 nan 8.290 nan 0.000 0.637 2246 P HA -0.033 nan 4.420 nan 0.000 0.216 2246 P C 1.926 179.236 177.300 0.017 0.000 1.150 2246 P CA 1.914 65.026 63.100 0.020 0.000 0.837 2246 P CB -0.095 31.608 31.700 0.004 0.000 0.786 2247 G N -0.421 108.410 108.800 0.052 0.000 2.625 2247 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.214 2247 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.214 2247 G C 1.291 176.240 174.900 0.081 0.000 1.132 2247 G CA 0.124 45.277 45.100 0.088 0.000 0.782 2247 G HN 0.271 nan 8.290 nan 0.000 0.538 2248 L N -0.677 120.468 121.223 -0.130 0.000 2.628 2248 L HA 0.316 4.653 4.340 -0.005 0.000 0.229 2248 L C 1.905 178.726 176.870 -0.082 0.000 1.137 2248 L CA 0.151 54.779 54.840 -0.353 0.000 0.909 2248 L CB 0.296 41.812 42.059 -0.906 0.000 1.137 2248 L HN 0.225 nan 8.230 nan 0.000 0.470 2249 E N -0.558 119.642 120.200 0.001 0.000 2.378 2249 E HA 0.262 4.610 4.350 -0.005 0.000 0.200 2249 E C 0.037 176.675 176.600 0.063 0.000 0.882 2249 E CA -0.085 56.343 56.400 0.047 0.000 1.061 2249 E CB 0.879 30.602 29.700 0.038 0.000 1.049 2249 E HN 0.067 nan 8.360 nan 0.000 0.494 2250 R N -0.151 120.380 120.500 0.052 0.000 2.680 2250 R HA 0.774 5.111 4.340 -0.005 0.000 0.269 2250 R C -1.307 175.013 176.300 0.032 0.000 1.026 2250 R CA -0.590 55.542 56.100 0.052 0.000 0.889 2250 R CB 1.978 32.300 30.300 0.037 0.000 1.241 2250 R HN 0.163 nan 8.270 nan 0.000 0.463 2251 A N 0.960 123.800 122.820 0.034 0.000 2.593 2251 A HA 0.705 5.022 4.320 -0.005 0.000 0.290 2251 A C -1.365 176.215 177.584 -0.007 0.000 1.126 2251 A CA -0.750 51.277 52.037 -0.018 0.000 0.695 2251 A CB 1.928 20.895 19.000 -0.055 0.000 1.290 2251 A HN 0.604 nan 8.150 nan 0.000 0.414 2252 E N 0.471 120.649 120.200 -0.037 0.000 2.199 2252 E HA 0.548 4.895 4.350 -0.005 0.000 0.269 2252 E C -0.318 176.265 176.600 -0.028 0.000 0.899 2252 E CA -0.900 55.490 56.400 -0.018 0.000 0.772 2252 E CB 2.153 31.842 29.700 -0.019 0.000 1.155 2252 E HN 0.893 nan 8.360 nan 0.000 0.408 2253 A N 1.563 124.385 122.820 0.003 0.000 2.546 2253 A HA 0.375 4.692 4.320 -0.005 0.000 0.243 2253 A C 1.285 178.863 177.584 -0.009 0.000 1.063 2253 A CA 0.990 53.032 52.037 0.007 0.000 0.757 2253 A CB -0.569 18.457 19.000 0.043 0.000 0.991 2253 A HN 0.913 nan 8.150 nan 0.000 0.503 2254 G N 0.980 109.768 108.800 -0.020 0.000 2.179 2254 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.260 2254 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.260 2254 G C 0.179 175.054 174.900 -0.041 0.000 0.977 2254 G CA 0.305 45.392 45.100 -0.021 0.000 0.641 2254 G HN 1.517 nan 8.290 nan 0.000 0.533 2255 V N 1.778 121.654 119.914 -0.063 0.000 2.435 2255 V HA 0.513 4.630 4.120 -0.005 0.000 0.290 2255 V C -1.855 174.157 176.094 -0.137 0.000 1.030 2255 V CA -1.847 60.404 62.300 -0.082 0.000 0.881 2255 V CB 1.809 33.589 31.823 -0.070 0.000 0.983 2255 V HN 0.077 nan 8.190 nan 0.000 0.445 2256 P HA 0.159 nan 4.420 nan 0.000 0.261 2256 P C -0.620 176.519 177.300 -0.268 0.000 1.183 2256 P CA 0.343 63.326 63.100 -0.195 0.000 0.761 2256 P CB 0.402 32.019 31.700 -0.138 0.000 0.785 2257 A N 3.859 126.390 122.820 -0.483 0.000 2.260 2257 A HA 0.419 4.736 4.320 -0.005 0.000 0.314 2257 A C -0.085 177.270 177.584 -0.383 0.000 1.257 2257 A CA -0.496 51.220 52.037 -0.536 0.000 0.871 2257 A CB 0.566 18.956 19.000 -1.018 0.000 1.166 2257 A HN 0.509 nan 8.150 nan 0.000 0.522 2258 E N 1.464 121.572 120.200 -0.153 0.000 2.238 2258 E HA 0.680 5.027 4.350 -0.005 0.000 0.267 2258 E C -1.234 175.398 176.600 0.054 0.000 0.887 2258 E CA -0.437 55.897 56.400 -0.109 0.000 0.769 2258 E CB 2.234 31.852 29.700 -0.138 0.000 1.187 2258 E HN 0.657 nan 8.360 nan 0.000 0.416 2259 F N -1.586 118.290 119.950 -0.123 0.000 2.711 2259 F HA 0.706 5.230 4.527 -0.006 0.000 0.313 2259 F C -1.033 174.628 175.800 -0.232 0.000 1.141 2259 F CA -0.925 56.986 58.000 -0.148 0.000 0.941 2259 F CB 1.322 40.237 39.000 -0.141 0.000 1.349 2259 F HN 0.186 nan 8.300 nan 0.000 0.464 2260 S N 1.060 116.651 115.700 -0.181 0.000 2.566 2260 S HA 0.813 5.280 4.470 -0.005 0.000 0.298 2260 S C -0.953 173.336 174.600 -0.518 0.000 1.083 2260 S CA -0.709 57.137 58.200 -0.590 0.000 0.978 2260 S CB 1.820 64.416 63.200 -1.007 0.000 1.073 2260 S HN 0.575 nan 8.310 nan 0.000 0.491 2261 I N 1.488 121.720 120.570 -0.563 0.000 2.509 2261 I HA 0.430 4.597 4.170 -0.005 0.000 0.293 2261 I C -1.118 174.787 176.117 -0.354 0.000 1.020 2261 I CA -0.507 60.658 61.300 -0.225 0.000 1.088 2261 I CB 1.590 39.620 38.000 0.050 0.000 1.267 2261 I HN 0.445 nan 8.210 nan 0.000 0.430 2262 W N 4.657 125.978 121.300 0.035 0.000 2.424 2262 W HA 0.283 4.945 4.660 0.003 0.000 0.318 2262 W C 0.367 176.860 176.519 -0.044 0.000 1.016 2262 W CA -0.631 56.712 57.345 -0.003 0.000 1.268 2262 W CB 1.899 31.353 29.460 -0.011 0.000 1.297 2262 W HN 0.560 nan 8.180 nan 0.000 0.428 2263 T N -1.627 112.997 114.554 0.117 0.000 3.044 2263 T HA 0.071 4.418 4.350 -0.005 0.000 0.260 2263 T C 1.476 176.160 174.700 -0.027 0.000 1.019 2263 T CA -0.212 61.859 62.100 -0.049 0.000 0.921 2263 T CB 0.344 69.203 68.868 -0.015 0.000 1.053 2263 T HN 0.300 nan 8.240 nan 0.000 0.533 2264 R N 1.364 121.898 120.500 0.057 0.000 2.103 2264 R HA -0.076 4.261 4.340 -0.005 0.000 0.242 2264 R C 1.616 177.923 176.300 0.012 0.000 1.142 2264 R CA 1.507 57.638 56.100 0.052 0.000 0.960 2264 R CB -0.025 30.322 30.300 0.078 0.000 0.858 2264 R HN 0.327 nan 8.270 nan 0.000 0.439 2265 E N -0.727 119.459 120.200 -0.024 0.000 2.502 2265 E HA -0.006 4.341 4.350 -0.005 0.000 0.194 2265 E C 1.247 177.797 176.600 -0.083 0.000 1.062 2265 E CA 0.513 56.884 56.400 -0.049 0.000 0.867 2265 E CB 0.532 30.194 29.700 -0.065 0.000 0.888 2265 E HN 0.358 nan 8.360 nan 0.000 0.510 2266 A N 0.646 123.386 122.820 -0.133 0.000 2.072 2266 A HA 0.363 4.680 4.320 -0.005 0.000 0.216 2266 A C 1.371 178.964 177.584 0.015 0.000 1.156 2266 A CA 1.129 53.041 52.037 -0.208 0.000 0.701 2266 A CB -0.112 18.472 19.000 -0.694 0.000 0.816 2266 A HN 0.286 nan 8.150 nan 0.000 0.458 2267 G N -1.246 107.601 108.800 0.077 0.000 2.499 2267 G HA2 0.281 4.238 3.960 -0.005 0.000 0.232 2267 G HA3 0.281 4.238 3.960 -0.005 0.000 0.232 2267 G C 0.293 175.354 174.900 0.269 0.000 1.251 2267 G CA -0.198 44.994 45.100 0.153 0.000 0.917 2267 G HN 1.651 nan 8.290 nan 0.000 0.580 2268 A N -0.172 122.779 122.820 0.218 0.000 2.354 2268 A HA 0.946 5.263 4.320 -0.005 0.000 0.269 2268 A C 0.934 178.594 177.584 0.128 0.000 1.109 2268 A CA 1.195 53.333 52.037 0.168 0.000 0.800 2268 A CB 0.750 19.794 19.000 0.074 0.000 1.045 2268 A HN 2.723 nan 8.150 nan 0.000 0.489 2269 G N -0.422 108.333 108.800 -0.075 0.000 2.340 2269 G HA2 0.580 4.538 3.960 -0.005 0.000 0.298 2269 G HA3 0.580 4.538 3.960 -0.005 0.000 0.298 2269 G C -0.446 174.139 174.900 -0.525 0.000 1.498 2269 G CA -0.031 44.682 45.100 -0.644 0.000 0.847 2269 G HN 1.376 nan 8.290 nan 0.000 0.594 2270 G N -0.950 107.523 108.800 -0.545 0.000 2.410 2270 G HA2 0.653 4.610 3.960 -0.005 0.000 0.330 2270 G HA3 0.653 4.610 3.960 -0.005 0.000 0.330 2270 G C -0.499 174.239 174.900 -0.271 0.000 1.142 2270 G CA -0.711 44.213 45.100 -0.294 0.000 0.902 2270 G HN 0.631 nan 8.290 nan 0.000 0.491 2271 L N 0.794 121.958 121.223 -0.097 0.000 2.325 2271 L HA 0.686 5.023 4.340 -0.005 0.000 0.278 2271 L C 0.345 177.184 176.870 -0.053 0.000 1.023 2271 L CA -0.850 53.998 54.840 0.013 0.000 0.811 2271 L CB 2.036 44.149 42.059 0.089 0.000 1.249 2271 L HN 0.606 nan 8.230 nan 0.000 0.431 2272 A N 4.933 127.751 122.820 -0.002 0.000 2.330 2272 A HA 0.790 5.107 4.320 -0.005 0.000 0.313 2272 A C -0.878 176.734 177.584 0.047 0.000 1.124 2272 A CA -0.389 51.639 52.037 -0.014 0.000 0.774 2272 A CB 0.796 19.774 19.000 -0.036 0.000 1.198 2272 A HN 0.624 nan 8.150 nan 0.000 0.465 2273 I N 2.235 122.838 120.570 0.055 0.000 2.382 2273 I HA 0.579 4.746 4.170 -0.005 0.000 0.286 2273 I C 0.356 176.518 176.117 0.076 0.000 1.002 2273 I CA -0.197 61.177 61.300 0.124 0.000 1.135 2273 I CB 1.973 40.091 38.000 0.196 0.000 1.288 2273 I HN 0.697 nan 8.210 nan 0.000 0.448 2274 A N 6.208 129.069 122.820 0.070 0.000 2.342 2274 A HA 0.886 5.204 4.320 -0.005 0.000 0.323 2274 A C -0.937 176.657 177.584 0.016 0.000 1.125 2274 A CA -0.563 51.497 52.037 0.039 0.000 0.785 2274 A CB 1.558 20.580 19.000 0.036 0.000 1.221 2274 A HN 0.420 nan 8.150 nan 0.000 0.463 2275 V N 2.455 122.364 119.914 -0.009 0.000 2.531 2275 V HA 0.464 4.581 4.120 -0.005 0.000 0.301 2275 V C -0.421 175.711 176.094 0.063 0.000 1.034 2275 V CA -0.406 61.870 62.300 -0.039 0.000 0.865 2275 V CB 1.525 33.234 31.823 -0.190 0.000 0.995 2275 V HN 0.981 nan 8.190 nan 0.000 0.424 2276 E N 2.625 122.888 120.200 0.106 0.000 2.234 2276 E HA 0.794 5.141 4.350 -0.005 0.000 0.266 2276 E C 0.073 176.702 176.600 0.047 0.000 0.877 2276 E CA -0.411 56.036 56.400 0.078 0.000 0.758 2276 E CB 2.700 32.422 29.700 0.036 0.000 1.170 2276 E HN 0.940 nan 8.360 nan 0.000 0.415 2277 G N 2.089 110.857 108.800 -0.053 0.000 2.336 2277 G HA2 0.076 4.033 3.960 -0.005 0.000 0.286 2277 G HA3 0.076 4.033 3.960 -0.005 0.000 0.286 2277 G C -2.366 172.344 174.900 -0.317 0.000 1.269 2277 G CA -0.729 44.123 45.100 -0.413 0.000 0.873 2277 G HN 0.364 nan 8.290 nan 0.000 0.494 2278 P HA 0.141 nan 4.420 nan 0.000 0.239 2278 P C 0.451 177.771 177.300 0.033 0.000 1.184 2278 P CA 1.565 64.570 63.100 -0.158 0.000 0.760 2278 P CB 0.061 31.666 31.700 -0.158 0.000 0.884 2279 S N -2.291 113.511 115.700 0.169 0.000 2.611 2279 S HA 0.381 4.848 4.470 -0.005 0.000 0.268 2279 S C -1.052 173.683 174.600 0.224 0.000 1.156 2279 S CA -1.127 57.187 58.200 0.189 0.000 0.817 2279 S CB 1.708 65.031 63.200 0.205 0.000 1.122 2279 S HN -0.088 nan 8.310 nan 0.000 0.466 2280 K N 0.723 121.206 120.400 0.139 0.000 2.276 2280 K HA 0.636 4.953 4.320 -0.005 0.000 0.283 2280 K C 0.028 176.690 176.600 0.103 0.000 1.044 2280 K CA -0.313 56.040 56.287 0.110 0.000 0.944 2280 K CB 0.763 33.306 32.500 0.071 0.000 1.012 2280 K HN 0.847 nan 8.250 nan 0.000 0.472 2281 A N 4.141 127.016 122.820 0.092 0.000 2.327 2281 A HA 0.225 4.542 4.320 -0.005 0.000 0.283 2281 A C -0.722 176.908 177.584 0.077 0.000 1.127 2281 A CA -0.591 51.495 52.037 0.082 0.000 0.810 2281 A CB 0.493 19.525 19.000 0.052 0.000 1.066 2281 A HN 0.729 nan 8.150 nan 0.000 0.492 2282 E N 1.798 122.048 120.200 0.083 0.000 2.174 2282 E HA 0.451 4.798 4.350 -0.005 0.000 0.282 2282 E C -0.850 175.807 176.600 0.095 0.000 0.992 2282 E CA 0.080 56.520 56.400 0.067 0.000 0.803 2282 E CB 1.319 31.046 29.700 0.045 0.000 1.090 2282 E HN 0.516 nan 8.360 nan 0.000 0.396 2283 I N 1.815 122.435 120.570 0.083 0.000 2.433 2283 I HA 0.216 4.383 4.170 -0.005 0.000 0.292 2283 I C 0.111 176.273 176.117 0.075 0.000 1.001 2283 I CA -0.675 60.688 61.300 0.104 0.000 1.119 2283 I CB 1.705 39.764 38.000 0.099 0.000 1.289 2283 I HN 0.362 nan 8.210 nan 0.000 0.438 2284 S N 5.534 121.271 115.700 0.062 0.000 2.566 2284 S HA 0.761 5.228 4.470 -0.005 0.000 0.298 2284 S C -1.026 173.617 174.600 0.071 0.000 1.083 2284 S CA -0.683 57.549 58.200 0.054 0.000 0.978 2284 S CB 2.393 65.597 63.200 0.005 0.000 1.073 2284 S HN 0.475 nan 8.310 nan 0.000 0.491 2285 F N 0.867 120.767 119.950 -0.084 0.000 2.569 2285 F HA 0.609 5.133 4.527 -0.005 0.000 0.312 2285 F C -0.750 174.994 175.800 -0.095 0.000 1.109 2285 F CA -0.478 57.459 58.000 -0.106 0.000 0.919 2285 F CB 1.839 40.794 39.000 -0.074 0.000 1.211 2285 F HN 0.855 nan 8.300 nan 0.000 0.446 2286 E N 4.520 124.292 120.200 -0.712 0.000 2.220 2286 E HA 0.147 4.494 4.350 -0.005 0.000 0.256 2286 E C -1.759 174.486 176.600 -0.592 0.000 0.881 2286 E CA -0.727 55.410 56.400 -0.438 0.000 0.766 2286 E CB 1.085 30.605 29.700 -0.301 0.000 1.187 2286 E HN 0.618 nan 8.360 nan 0.000 0.419 2287 D N 4.551 124.791 120.400 -0.267 0.000 2.422 2287 D HA 0.101 4.739 4.640 -0.005 0.000 0.227 2287 D C -0.478 175.758 176.300 -0.106 0.000 1.190 2287 D CA -0.087 53.838 54.000 -0.125 0.000 0.905 2287 D CB 0.258 41.142 40.800 0.140 0.000 1.034 2287 D HN 0.291 nan 8.370 nan 0.000 0.507 2288 R N 2.427 122.836 120.500 -0.152 0.000 2.560 2288 R HA 0.272 4.609 4.340 -0.005 0.000 0.270 2288 R C 1.457 177.728 176.300 -0.048 0.000 1.074 2288 R CA -0.580 55.458 56.100 -0.103 0.000 1.140 2288 R CB 0.964 31.187 30.300 -0.128 0.000 1.073 2288 R HN 0.298 nan 8.270 nan 0.000 0.527 2289 K N 1.092 121.474 120.400 -0.031 0.000 2.439 2289 K HA -0.094 4.223 4.320 -0.005 0.000 0.197 2289 K C 0.315 176.917 176.600 0.002 0.000 1.041 2289 K CA 1.034 57.315 56.287 -0.009 0.000 0.970 2289 K CB 0.116 32.612 32.500 -0.007 0.000 0.773 2289 K HN 0.592 nan 8.250 nan 0.000 0.479 2290 D N -0.513 119.886 120.400 -0.002 0.000 2.358 2290 D HA 0.053 4.690 4.640 -0.005 0.000 0.224 2290 D C 0.864 177.195 176.300 0.050 0.000 1.123 2290 D CA 0.185 54.197 54.000 0.021 0.000 0.833 2290 D CB 0.169 40.980 40.800 0.019 0.000 0.946 2290 D HN 0.171 nan 8.370 nan 0.000 0.505 2291 G N -0.147 108.679 108.800 0.044 0.000 2.136 2291 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.242 2291 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.242 2291 G C 0.222 175.181 174.900 0.099 0.000 0.989 2291 G CA 0.424 45.573 45.100 0.082 0.000 0.682 2291 G HN 0.988 nan 8.290 nan 0.000 0.522 2292 S N -1.813 113.877 115.700 -0.017 0.000 2.599 2292 S HA 0.762 5.230 4.470 -0.005 0.000 0.287 2292 S C -0.437 173.993 174.600 -0.282 0.000 1.105 2292 S CA -0.408 57.664 58.200 -0.214 0.000 0.899 2292 S CB 2.720 65.721 63.200 -0.331 0.000 1.100 2292 S HN 0.873 nan 8.310 nan 0.000 0.482 2293 C N 1.808 120.856 119.300 -0.419 0.000 2.340 2293 C HA 0.845 5.302 4.460 -0.005 0.000 0.323 2293 C C 0.879 175.481 174.990 -0.646 0.000 1.260 2293 C CA -0.495 58.209 59.018 -0.523 0.000 1.464 2293 C CB 0.216 27.767 27.740 -0.314 0.000 2.156 2293 C HN 1.088 nan 8.230 nan 0.000 0.476 2294 G N 2.742 111.127 108.800 -0.691 0.000 2.338 2294 G HA2 0.585 4.542 3.960 -0.005 0.000 0.298 2294 G HA3 0.585 4.542 3.960 -0.005 0.000 0.298 2294 G C -0.757 173.752 174.900 -0.653 0.000 1.140 2294 G CA -0.050 44.702 45.100 -0.581 0.000 0.860 2294 G HN 0.647 nan 8.290 nan 0.000 0.470 2295 V N 1.056 120.556 119.914 -0.691 0.000 2.604 2295 V HA 0.830 4.947 4.120 -0.005 0.000 0.305 2295 V C 0.212 176.002 176.094 -0.507 0.000 1.043 2295 V CA -0.782 61.128 62.300 -0.649 0.000 0.888 2295 V CB 1.493 32.669 31.823 -1.079 0.000 0.995 2295 V HN 1.132 nan 8.190 nan 0.000 0.429 2296 A N 4.131 126.810 122.820 -0.235 0.000 2.393 2296 A HA 0.951 5.268 4.320 -0.005 0.000 0.306 2296 A C -1.338 176.259 177.584 0.021 0.000 1.050 2296 A CA -0.569 51.377 52.037 -0.152 0.000 0.724 2296 A CB 1.568 20.478 19.000 -0.149 0.000 1.248 2296 A HN 1.217 nan 8.150 nan 0.000 0.424 2297 Y N -0.254 120.027 120.300 -0.032 0.000 2.545 2297 Y HA 0.804 5.351 4.550 -0.005 0.000 0.348 2297 Y C -0.890 174.985 175.900 -0.042 0.000 1.002 2297 Y CA -1.621 56.470 58.100 -0.015 0.000 1.039 2297 Y CB 1.543 40.020 38.460 0.027 0.000 1.271 2297 Y HN 0.823 nan 8.280 nan 0.000 0.467 2298 V N 4.078 124.041 119.914 0.082 0.000 2.656 2298 V HA 0.867 4.985 4.120 -0.005 0.000 0.307 2298 V C -1.286 174.840 176.094 0.054 0.000 1.051 2298 V CA -0.553 61.741 62.300 -0.010 0.000 0.893 2298 V CB 1.659 33.463 31.823 -0.030 0.000 0.999 2298 V HN 1.206 nan 8.190 nan 0.000 0.426 2299 V N 4.373 124.276 119.914 -0.018 0.000 2.735 2299 V HA 0.652 4.769 4.120 -0.005 0.000 0.310 2299 V C 0.218 176.307 176.094 -0.009 0.000 1.061 2299 V CA -0.508 61.765 62.300 -0.046 0.000 0.913 2299 V CB 1.887 33.510 31.823 -0.332 0.000 1.005 2299 V HN 0.775 nan 8.190 nan 0.000 0.428 2300 Q N 0.491 120.322 119.800 0.051 0.000 2.302 2300 Q HA 0.243 4.580 4.340 -0.005 0.000 0.202 2300 Q C 0.248 176.300 176.000 0.086 0.000 0.936 2300 Q CA 0.812 56.648 55.803 0.055 0.000 0.886 2300 Q CB 0.374 29.143 28.738 0.053 0.000 0.986 2300 Q HN 0.830 nan 8.270 nan 0.000 0.487 2301 E N 1.463 121.755 120.200 0.154 0.000 2.216 2301 E HA 0.324 4.671 4.350 -0.005 0.000 0.279 2301 E C -2.273 174.475 176.600 0.247 0.000 0.997 2301 E CA -2.485 54.019 56.400 0.172 0.000 0.817 2301 E CB 1.091 30.892 29.700 0.168 0.000 1.096 2301 E HN -0.009 nan 8.360 nan 0.000 0.393 2302 P HA 0.320 nan 4.420 nan 0.000 0.270 2302 P C 0.107 177.521 177.300 0.191 0.000 1.223 2302 P CA 0.062 63.271 63.100 0.180 0.000 0.785 2302 P CB 0.718 32.478 31.700 0.101 0.000 0.923 2303 G N 0.587 109.507 108.800 0.199 0.000 2.346 2303 G HA2 0.048 4.005 3.960 -0.005 0.000 0.294 2303 G HA3 0.048 4.005 3.960 -0.005 0.000 0.294 2303 G C -1.972 172.978 174.900 0.084 0.000 1.294 2303 G CA -0.737 44.404 45.100 0.068 0.000 0.962 2303 G HN 0.407 nan 8.290 nan 0.000 0.508 2304 D N 0.453 120.812 120.400 -0.068 0.000 2.249 2304 D HA 0.599 5.236 4.640 -0.005 0.000 0.246 2304 D C -0.718 175.472 176.300 -0.183 0.000 1.114 2304 D CA 0.492 54.482 54.000 -0.017 0.000 0.854 2304 D CB 1.021 41.806 40.800 -0.024 0.000 1.132 2304 D HN 0.306 nan 8.370 nan 0.000 0.461 2305 Y N 0.362 120.687 120.300 0.042 0.000 2.509 2305 Y HA 0.302 4.849 4.550 -0.005 0.000 0.341 2305 Y C 0.736 176.648 175.900 0.019 0.000 1.038 2305 Y CA -0.828 57.288 58.100 0.026 0.000 1.089 2305 Y CB 1.895 40.373 38.460 0.030 0.000 1.241 2305 Y HN 0.126 nan 8.280 nan 0.000 0.468 2306 E N 1.737 122.021 120.200 0.140 0.000 2.145 2306 E HA 0.481 4.828 4.350 -0.005 0.000 0.270 2306 E C -1.505 175.147 176.600 0.087 0.000 0.906 2306 E CA -0.635 55.823 56.400 0.097 0.000 0.761 2306 E CB 1.869 31.603 29.700 0.055 0.000 1.116 2306 E HN 0.306 nan 8.360 nan 0.000 0.408 2307 V N 3.345 123.317 119.914 0.097 0.000 2.357 2307 V HA 0.238 4.356 4.120 -0.005 0.000 0.284 2307 V C -0.053 176.155 176.094 0.190 0.000 1.018 2307 V CA -0.593 61.738 62.300 0.051 0.000 0.841 2307 V CB 1.256 33.017 31.823 -0.103 0.000 0.991 2307 V HN 0.676 nan 8.190 nan 0.000 0.437 2308 S N 4.543 120.344 115.700 0.168 0.000 2.501 2308 S HA 0.831 5.298 4.470 -0.005 0.000 0.301 2308 S C -0.887 173.847 174.600 0.223 0.000 1.096 2308 S CA -0.698 57.651 58.200 0.248 0.000 1.063 2308 S CB 1.961 65.309 63.200 0.247 0.000 1.042 2308 S HN 0.379 nan 8.310 nan 0.000 0.494 2309 V N 3.291 123.376 119.914 0.285 0.000 2.443 2309 V HA 0.511 4.628 4.120 -0.005 0.000 0.293 2309 V C -0.485 175.722 176.094 0.187 0.000 1.021 2309 V CA -0.604 61.850 62.300 0.257 0.000 0.848 2309 V CB 1.380 33.405 31.823 0.337 0.000 0.998 2309 V HN 0.939 nan 8.190 nan 0.000 0.424 2310 K N 4.364 124.828 120.400 0.107 0.000 2.324 2310 K HA 0.630 4.947 4.320 -0.005 0.000 0.253 2310 K C -1.434 175.263 176.600 0.161 0.000 0.932 2310 K CA -0.602 55.717 56.287 0.053 0.000 0.799 2310 K CB 2.816 35.251 32.500 -0.109 0.000 1.154 2310 K HN 0.517 nan 8.250 nan 0.000 0.425 2311 F N 2.527 122.495 119.950 0.030 0.000 2.467 2311 F HA 0.240 4.766 4.527 -0.002 0.000 0.336 2311 F C 0.006 175.822 175.800 0.025 0.000 1.123 2311 F CA -0.503 57.521 58.000 0.040 0.000 0.964 2311 F CB 0.877 39.918 39.000 0.069 0.000 1.136 2311 F HN 0.768 nan 8.300 nan 0.000 0.447 2312 N N 4.622 123.043 118.700 -0.464 0.000 2.716 2312 N HA -0.290 4.448 4.740 -0.005 0.000 0.250 2312 N C -0.183 175.273 175.510 -0.091 0.000 1.033 2312 N CA 1.049 53.932 53.050 -0.277 0.000 0.727 2312 N CB -0.774 37.561 38.487 -0.252 0.000 0.950 2312 N HN 0.874 nan 8.380 nan 0.000 0.541 2313 E N -2.367 117.788 120.200 -0.075 0.000 3.286 2313 E HA -0.255 4.093 4.350 -0.005 0.000 0.292 2313 E C -0.752 175.825 176.600 -0.038 0.000 0.928 2313 E CA 1.035 57.400 56.400 -0.059 0.000 0.982 2313 E CB -0.764 28.901 29.700 -0.059 0.000 1.500 2313 E HN 0.627 nan 8.360 nan 0.000 0.441 2314 E N 0.177 120.388 120.200 0.018 0.000 2.195 2314 E HA 0.272 4.620 4.350 -0.005 0.000 0.271 2314 E C -0.337 176.298 176.600 0.059 0.000 0.923 2314 E CA -0.814 55.616 56.400 0.050 0.000 0.790 2314 E CB 0.961 30.730 29.700 0.116 0.000 1.155 2314 E HN 0.118 nan 8.360 nan 0.000 0.402 2315 H N 2.404 121.522 119.070 0.079 0.000 3.034 2315 H HA 0.008 4.561 4.556 -0.005 0.000 0.324 2315 H C 0.633 176.018 175.328 0.096 0.000 1.015 2315 H CA 0.366 56.459 56.048 0.074 0.000 1.429 2315 H CB 0.205 29.979 29.762 0.020 0.000 1.429 2315 H HN 0.487 nan 8.280 nan 0.000 0.585 2316 I N 2.048 122.762 120.570 0.239 0.000 3.138 2316 I HA 0.273 4.440 4.170 -0.005 0.000 0.288 2316 I C -2.238 173.963 176.117 0.140 0.000 1.148 2316 I CA -2.157 59.258 61.300 0.192 0.000 1.315 2316 I CB -0.063 38.063 38.000 0.210 0.000 1.426 2316 I HN 0.224 nan 8.210 nan 0.000 0.615 2317 P HA 0.056 nan 4.420 nan 0.000 0.264 2317 P C -0.717 176.585 177.300 0.004 0.000 1.193 2317 P CA 0.638 63.773 63.100 0.059 0.000 0.763 2317 P CB 0.237 31.983 31.700 0.077 0.000 0.810 2318 D N -1.080 119.237 120.400 -0.138 0.000 2.792 2318 D HA -0.149 4.488 4.640 -0.005 0.000 0.192 2318 D C 0.222 175.907 176.300 -1.025 0.000 1.007 2318 D CA 1.303 55.063 54.000 -0.401 0.000 1.020 2318 D CB -1.486 39.210 40.800 -0.174 0.000 1.089 2318 D HN 0.437 nan 8.370 nan 0.000 0.438 2319 S N 1.307 116.622 115.700 -0.641 0.000 2.562 2319 S HA 0.489 4.956 4.470 -0.005 0.000 0.275 2319 S C -2.411 171.900 174.600 -0.482 0.000 1.281 2319 S CA -0.967 56.912 58.200 -0.535 0.000 1.045 2319 S CB 1.445 64.721 63.200 0.128 0.000 0.962 2319 S HN -0.067 nan 8.310 nan 0.000 0.503 2320 P HA 0.338 nan 4.420 nan 0.000 0.282 2320 P C -1.210 175.896 177.300 -0.323 0.000 1.249 2320 P CA -0.465 62.503 63.100 -0.220 0.000 0.806 2320 P CB 0.323 31.974 31.700 -0.082 0.000 0.984 2321 F N 0.485 120.409 119.950 -0.044 0.000 2.408 2321 F HA 0.274 4.797 4.527 -0.006 0.000 0.344 2321 F C 0.661 176.449 175.800 -0.020 0.000 1.112 2321 F CA -0.815 57.157 58.000 -0.046 0.000 1.096 2321 F CB 1.144 40.091 39.000 -0.088 0.000 1.129 2321 F HN -0.042 nan 8.300 nan 0.000 0.486 2322 V N 4.658 124.650 119.914 0.131 0.000 2.432 2322 V HA 0.362 4.479 4.120 -0.005 0.000 0.275 2322 V C -0.291 175.885 176.094 0.137 0.000 1.043 2322 V CA -0.601 61.764 62.300 0.109 0.000 0.925 2322 V CB 1.376 33.233 31.823 0.057 0.000 0.985 2322 V HN 0.503 nan 8.190 nan 0.000 0.466 2323 V N 7.945 127.956 119.914 0.161 0.000 2.376 2323 V HA 0.380 4.497 4.120 -0.005 0.000 0.287 2323 V C -2.403 173.811 176.094 0.200 0.000 1.015 2323 V CA -1.831 60.573 62.300 0.174 0.000 0.834 2323 V CB 1.999 33.945 31.823 0.204 0.000 1.001 2323 V HN 0.736 nan 8.190 nan 0.000 0.428 2324 P HA 0.280 nan 4.420 nan 0.000 0.282 2324 P C -0.735 176.657 177.300 0.154 0.000 1.262 2324 P CA -0.136 63.052 63.100 0.146 0.000 0.773 2324 P CB 1.350 33.105 31.700 0.093 0.000 0.879 2325 V N 3.424 123.460 119.914 0.204 0.000 2.334 2325 V HA 0.557 4.674 4.120 -0.005 0.000 0.281 2325 V C 0.567 176.737 176.094 0.128 0.000 1.016 2325 V CA -0.826 61.572 62.300 0.162 0.000 0.832 2325 V CB 1.026 32.969 31.823 0.200 0.000 0.999 2325 V HN 0.670 nan 8.190 nan 0.000 0.439 2326 A N 3.966 126.833 122.820 0.079 0.000 2.302 2326 A HA 0.722 5.039 4.320 -0.005 0.000 0.285 2326 A C 0.597 178.213 177.584 0.053 0.000 1.105 2326 A CA -0.434 51.641 52.037 0.062 0.000 0.816 2326 A CB 0.594 19.620 19.000 0.043 0.000 1.067 2326 A HN 0.944 nan 8.150 nan 0.000 0.489 2327 S N 2.365 118.095 115.700 0.049 0.000 2.531 2327 S HA 0.419 4.887 4.470 -0.005 0.000 0.279 2327 S C -2.443 172.173 174.600 0.027 0.000 1.305 2327 S CA -0.970 57.254 58.200 0.040 0.000 1.058 2327 S CB -0.220 63.003 63.200 0.038 0.000 0.899 2327 S HN 0.554 nan 8.310 nan 0.000 0.493 2328 P HA 0.332 nan 4.420 nan 0.000 0.265 2328 P C 0.170 177.478 177.300 0.013 0.000 1.187 2328 P CA 0.560 63.669 63.100 0.014 0.000 0.766 2328 P CB 0.398 32.104 31.700 0.011 0.000 0.820 2329 S N 0.000 115.706 115.700 0.010 0.000 2.498 2329 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 2329 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2329 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2329 S HN 0.000 nan 8.310 nan 0.000 0.517