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 2brq_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 3.959 3.960 -0.001 0.000 0.244 2236 G C 0.000 175.109 174.900 0.348 0.000 0.946 2236 G CA 0.000 45.255 45.100 0.258 0.000 0.502 2237 G N 0.131 109.192 108.800 0.435 0.000 2.424 2237 G HA2 0.139 4.099 3.960 -0.001 0.000 0.207 2237 G HA3 0.139 4.099 3.960 -0.001 0.000 0.207 2237 G C 1.716 176.652 174.900 0.061 0.000 1.061 2237 G CA 1.448 46.637 45.100 0.148 0.000 0.657 2237 G HN 1.791 nan 8.290 nan 0.000 0.508 2238 A N 1.264 124.248 122.820 0.274 0.000 2.070 2238 A HA 0.046 4.366 4.320 -0.001 0.000 0.220 2238 A C 1.900 179.565 177.584 0.134 0.000 1.159 2238 A CA 2.223 54.394 52.037 0.222 0.000 0.656 2238 A CB -0.934 18.238 19.000 0.286 0.000 0.800 2238 A HN 1.290 nan 8.150 nan 0.000 0.453 2239 H N -0.789 118.314 119.070 0.055 0.000 2.546 2239 H HA 0.112 4.668 4.556 -0.001 0.000 0.277 2239 H C 0.988 176.319 175.328 0.004 0.000 1.004 2239 H CA 1.385 57.451 56.048 0.030 0.000 1.231 2239 H CB -0.176 29.603 29.762 0.029 0.000 1.382 2239 H HN 0.469 nan 8.280 nan 0.000 0.580 2240 K N 0.800 120.985 120.400 -0.359 0.000 2.358 2240 K HA 0.234 4.553 4.320 -0.001 0.000 0.197 2240 K C -0.134 176.368 176.600 -0.164 0.000 1.025 2240 K CA -0.132 55.980 56.287 -0.292 0.000 1.104 2240 K CB 1.257 33.541 32.500 -0.360 0.000 0.855 2240 K HN -0.004 nan 8.250 nan 0.000 0.531 2241 V N 2.274 122.114 119.914 -0.123 0.000 2.481 2241 V HA 0.330 4.449 4.120 -0.001 0.000 0.286 2241 V C 0.057 176.166 176.094 0.026 0.000 1.042 2241 V CA -0.794 61.474 62.300 -0.054 0.000 0.928 2241 V CB 1.394 33.184 31.823 -0.056 0.000 0.986 2241 V HN 0.141 nan 8.190 nan 0.000 0.462 2242 R N 2.597 123.127 120.500 0.050 0.000 2.686 2242 R HA 0.873 5.213 4.340 -0.001 0.000 0.286 2242 R C -0.776 175.571 176.300 0.077 0.000 0.969 2242 R CA -0.584 55.520 56.100 0.007 0.000 0.898 2242 R CB 2.276 32.453 30.300 -0.205 0.000 1.183 2242 R HN 0.799 nan 8.270 nan 0.000 0.456 2243 A N 0.381 123.256 122.820 0.092 0.000 2.475 2243 A HA 0.903 5.222 4.320 -0.001 0.000 0.301 2243 A C -0.756 176.794 177.584 -0.056 0.000 1.059 2243 A CA -0.515 51.585 52.037 0.105 0.000 0.710 2243 A CB 2.384 21.465 19.000 0.135 0.000 1.288 2243 A HN 0.753 nan 8.150 nan 0.000 0.408 2244 G N -0.747 108.058 108.800 0.008 0.000 2.655 2244 G HA2 0.843 4.803 3.960 -0.001 0.000 0.296 2244 G HA3 0.843 4.803 3.960 -0.001 0.000 0.296 2244 G C -0.432 174.519 174.900 0.084 0.000 1.485 2244 G CA 0.359 45.439 45.100 -0.033 0.000 0.869 2244 G HN 2.385 nan 8.290 nan 0.000 0.540 2245 G N 0.668 109.489 108.800 0.036 0.000 2.345 2245 G HA2 0.466 4.425 3.960 -0.001 0.000 0.310 2245 G HA3 0.466 4.425 3.960 -0.001 0.000 0.310 2245 G C -2.335 172.595 174.900 0.050 0.000 1.476 2245 G CA 0.137 45.294 45.100 0.096 0.000 0.978 2245 G HN 0.505 nan 8.290 nan 0.000 0.656 2246 P HA -0.050 nan 4.420 nan 0.000 0.216 2246 P C 1.971 179.290 177.300 0.033 0.000 1.150 2246 P CA 2.053 65.172 63.100 0.031 0.000 0.843 2246 P CB 0.102 31.815 31.700 0.021 0.000 0.787 2247 G N -1.122 107.729 108.800 0.085 0.000 2.679 2247 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.212 2247 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.212 2247 G C 1.144 176.101 174.900 0.094 0.000 1.137 2247 G CA 0.155 45.343 45.100 0.147 0.000 0.787 2247 G HN 0.267 nan 8.290 nan 0.000 0.534 2248 L N -0.659 120.482 121.223 -0.137 0.000 2.640 2248 L HA 0.294 4.633 4.340 -0.001 0.000 0.230 2248 L C 2.035 178.854 176.870 -0.084 0.000 1.123 2248 L CA 0.214 54.864 54.840 -0.317 0.000 0.900 2248 L CB 0.276 41.885 42.059 -0.750 0.000 1.146 2248 L HN 0.240 nan 8.230 nan 0.000 0.484 2249 E N 0.201 120.390 120.200 -0.017 0.000 2.288 2249 E HA 0.131 4.480 4.350 -0.001 0.000 0.200 2249 E C 0.327 176.952 176.600 0.042 0.000 0.880 2249 E CA -0.010 56.401 56.400 0.019 0.000 0.971 2249 E CB 0.773 30.479 29.700 0.011 0.000 0.954 2249 E HN 0.106 nan 8.360 nan 0.000 0.489 2250 R N 0.411 120.937 120.500 0.044 0.000 2.709 2250 R HA 0.724 5.064 4.340 -0.001 0.000 0.270 2250 R C -1.955 174.367 176.300 0.035 0.000 1.038 2250 R CA -0.457 55.673 56.100 0.051 0.000 0.872 2250 R CB 0.638 30.960 30.300 0.036 0.000 1.259 2250 R HN 0.022 nan 8.270 nan 0.000 0.473 2251 A N 0.821 123.660 122.820 0.031 0.000 2.583 2251 A HA 0.746 5.065 4.320 -0.001 0.000 0.289 2251 A C -1.490 176.082 177.584 -0.019 0.000 1.151 2251 A CA -0.745 51.276 52.037 -0.027 0.000 0.695 2251 A CB 1.885 20.846 19.000 -0.064 0.000 1.290 2251 A HN 0.711 nan 8.150 nan 0.000 0.419 2252 E N 0.094 120.261 120.200 -0.054 0.000 2.248 2252 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 2252 E C -0.319 176.251 176.600 -0.051 0.000 0.877 2252 E CA -0.849 55.531 56.400 -0.033 0.000 0.759 2252 E CB 2.132 31.813 29.700 -0.032 0.000 1.182 2252 E HN 0.993 nan 8.360 nan 0.000 0.418 2253 A N 1.637 124.446 122.820 -0.019 0.000 2.567 2253 A HA 0.360 4.680 4.320 -0.001 0.000 0.240 2253 A C 1.256 178.822 177.584 -0.030 0.000 1.053 2253 A CA 1.161 53.187 52.037 -0.018 0.000 0.755 2253 A CB -0.533 18.481 19.000 0.023 0.000 0.978 2253 A HN 0.926 nan 8.150 nan 0.000 0.507 2254 G N 0.873 109.648 108.800 -0.041 0.000 2.205 2254 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.261 2254 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.261 2254 G C 0.202 175.067 174.900 -0.059 0.000 0.980 2254 G CA 0.301 45.378 45.100 -0.039 0.000 0.632 2254 G HN 1.584 nan 8.290 nan 0.000 0.533 2255 V N 2.202 122.067 119.914 -0.083 0.000 2.370 2255 V HA 0.483 4.602 4.120 -0.001 0.000 0.283 2255 V C -1.864 174.137 176.094 -0.155 0.000 1.023 2255 V CA -1.754 60.488 62.300 -0.096 0.000 0.857 2255 V CB 1.684 33.459 31.823 -0.080 0.000 0.985 2255 V HN 0.094 nan 8.190 nan 0.000 0.443 2256 P HA 0.185 nan 4.420 nan 0.000 0.262 2256 P C -0.522 176.626 177.300 -0.254 0.000 1.199 2256 P CA 0.393 63.375 63.100 -0.197 0.000 0.763 2256 P CB 0.467 32.092 31.700 -0.125 0.000 0.790 2257 A N 3.769 126.315 122.820 -0.456 0.000 2.304 2257 A HA 0.474 4.793 4.320 -0.001 0.000 0.323 2257 A C -0.160 177.265 177.584 -0.265 0.000 1.195 2257 A CA -0.497 51.260 52.037 -0.468 0.000 0.826 2257 A CB 0.749 19.194 19.000 -0.924 0.000 1.184 2257 A HN 0.509 nan 8.150 nan 0.000 0.496 2258 E N 0.958 121.132 120.200 -0.044 0.000 2.256 2258 E HA 0.683 5.033 4.350 -0.001 0.000 0.267 2258 E C -1.247 175.492 176.600 0.232 0.000 0.892 2258 E CA -0.430 55.994 56.400 0.041 0.000 0.775 2258 E CB 2.262 31.951 29.700 -0.019 0.000 1.207 2258 E HN 0.652 nan 8.360 nan 0.000 0.420 2259 F N -1.642 118.328 119.950 0.033 0.000 2.745 2259 F HA 0.740 5.267 4.527 -0.001 0.000 0.316 2259 F C -0.963 174.876 175.800 0.065 0.000 1.155 2259 F CA -0.967 57.051 58.000 0.030 0.000 0.937 2259 F CB 1.362 40.352 39.000 -0.016 0.000 1.361 2259 F HN 0.191 nan 8.300 nan 0.000 0.472 2260 S N 0.844 116.700 115.700 0.260 0.000 2.542 2260 S HA 0.786 5.256 4.470 -0.001 0.000 0.293 2260 S C -1.040 173.765 174.600 0.342 0.000 1.089 2260 S CA -0.684 57.633 58.200 0.194 0.000 0.961 2260 S CB 1.573 64.911 63.200 0.229 0.000 1.062 2260 S HN 0.555 nan 8.310 nan 0.000 0.483 2261 I N 1.926 122.664 120.570 0.279 0.000 2.436 2261 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 2261 I C -1.369 174.955 176.117 0.344 0.000 1.010 2261 I CA -0.598 60.901 61.300 0.333 0.000 1.098 2261 I CB 1.376 39.531 38.000 0.258 0.000 1.266 2261 I HN 0.549 nan 8.210 nan 0.000 0.434 2262 W N 5.095 126.414 121.300 0.032 0.000 2.342 2262 W HA 0.343 5.002 4.660 -0.001 0.000 0.310 2262 W C 1.242 177.734 176.519 -0.045 0.000 1.128 2262 W CA -0.788 56.554 57.345 -0.006 0.000 1.322 2262 W CB 0.801 30.258 29.460 -0.004 0.000 1.251 2262 W HN 0.556 nan 8.180 nan 0.000 0.439 2263 T N -0.976 113.633 114.554 0.092 0.000 2.985 2263 T HA -0.013 4.336 4.350 -0.001 0.000 0.254 2263 T C 1.774 176.436 174.700 -0.064 0.000 1.021 2263 T CA -0.249 61.836 62.100 -0.026 0.000 0.957 2263 T CB 0.045 68.898 68.868 -0.025 0.000 1.047 2263 T HN 0.410 nan 8.240 nan 0.000 0.511 2264 R N 2.798 123.284 120.500 -0.024 0.000 2.204 2264 R HA -0.216 4.124 4.340 -0.001 0.000 0.253 2264 R C 1.611 177.886 176.300 -0.042 0.000 1.172 2264 R CA 2.198 58.277 56.100 -0.035 0.000 0.994 2264 R CB -0.832 29.453 30.300 -0.024 0.000 0.874 2264 R HN 0.759 nan 8.270 nan 0.000 0.462 2265 E N -0.585 119.580 120.200 -0.059 0.000 2.714 2265 E HA 0.325 4.674 4.350 -0.001 0.000 0.219 2265 E C 1.074 177.587 176.600 -0.146 0.000 0.979 2265 E CA 0.266 56.621 56.400 -0.075 0.000 1.092 2265 E CB 0.746 30.420 29.700 -0.042 0.000 1.049 2265 E HN 0.288 nan 8.360 nan 0.000 0.487 2266 A N 1.500 124.171 122.820 -0.247 0.000 2.119 2266 A HA 0.421 4.740 4.320 -0.001 0.000 0.216 2266 A C 1.558 179.041 177.584 -0.168 0.000 1.152 2266 A CA 0.899 52.690 52.037 -0.411 0.000 0.708 2266 A CB -0.641 17.712 19.000 -1.078 0.000 0.805 2266 A HN 0.563 nan 8.150 nan 0.000 0.460 2267 G N -1.018 107.742 108.800 -0.067 0.000 2.539 2267 G HA2 0.174 4.134 3.960 -0.001 0.000 0.256 2267 G HA3 0.174 4.134 3.960 -0.001 0.000 0.256 2267 G C 0.402 175.409 174.900 0.178 0.000 1.233 2267 G CA 0.009 45.139 45.100 0.050 0.000 0.936 2267 G HN 1.707 nan 8.290 nan 0.000 0.571 2268 A N -0.223 122.710 122.820 0.188 0.000 2.340 2268 A HA 0.961 5.281 4.320 -0.001 0.000 0.268 2268 A C 1.045 178.771 177.584 0.236 0.000 1.100 2268 A CA 1.332 53.478 52.037 0.182 0.000 0.803 2268 A CB 0.756 19.806 19.000 0.084 0.000 1.043 2268 A HN 2.818 nan 8.150 nan 0.000 0.488 2269 G N -0.597 108.253 108.800 0.083 0.000 2.337 2269 G HA2 0.536 4.496 3.960 -0.001 0.000 0.298 2269 G HA3 0.536 4.496 3.960 -0.001 0.000 0.298 2269 G C -0.329 174.334 174.900 -0.395 0.000 1.335 2269 G CA -0.147 44.761 45.100 -0.320 0.000 0.875 2269 G HN 1.484 nan 8.290 nan 0.000 0.579 2270 G N -0.686 107.780 108.800 -0.555 0.000 2.329 2270 G HA2 0.640 4.600 3.960 -0.001 0.000 0.309 2270 G HA3 0.640 4.600 3.960 -0.001 0.000 0.309 2270 G C -0.614 174.103 174.900 -0.304 0.000 1.110 2270 G CA -0.341 44.575 45.100 -0.306 0.000 0.923 2270 G HN 1.106 nan 8.290 nan 0.000 0.430 2271 L N 3.419 124.628 121.223 -0.025 0.000 2.255 2271 L HA 0.731 5.071 4.340 -0.001 0.000 0.289 2271 L C 0.348 177.326 176.870 0.180 0.000 1.046 2271 L CA -0.475 54.474 54.840 0.181 0.000 0.816 2271 L CB 0.937 43.153 42.059 0.261 0.000 1.197 2271 L HN 0.542 nan 8.230 nan 0.000 0.427 2272 A N 6.200 129.118 122.820 0.163 0.000 2.303 2272 A HA 0.780 5.099 4.320 -0.001 0.000 0.320 2272 A C -0.833 176.862 177.584 0.185 0.000 1.192 2272 A CA -0.450 51.679 52.037 0.153 0.000 0.821 2272 A CB 0.443 19.480 19.000 0.062 0.000 1.188 2272 A HN 0.631 nan 8.150 nan 0.000 0.492 2273 I N 1.781 122.462 120.570 0.186 0.000 2.404 2273 I HA 0.650 4.819 4.170 -0.001 0.000 0.293 2273 I C 0.432 176.598 176.117 0.082 0.000 0.992 2273 I CA 0.111 61.511 61.300 0.167 0.000 1.149 2273 I CB 2.082 40.177 38.000 0.158 0.000 1.315 2273 I HN 0.730 nan 8.210 nan 0.000 0.446 2274 A N 5.342 128.211 122.820 0.081 0.000 2.435 2274 A HA 0.923 5.242 4.320 -0.001 0.000 0.304 2274 A C -1.375 176.216 177.584 0.012 0.000 1.064 2274 A CA -0.623 51.437 52.037 0.039 0.000 0.727 2274 A CB 1.731 20.760 19.000 0.048 0.000 1.284 2274 A HN 0.388 nan 8.150 nan 0.000 0.415 2275 V N 1.492 121.399 119.914 -0.012 0.000 2.531 2275 V HA 0.560 4.680 4.120 -0.001 0.000 0.301 2275 V C -0.290 175.850 176.094 0.076 0.000 1.034 2275 V CA -0.403 61.880 62.300 -0.028 0.000 0.865 2275 V CB 1.532 33.255 31.823 -0.166 0.000 0.995 2275 V HN 0.959 nan 8.190 nan 0.000 0.424 2276 E N 2.697 122.968 120.200 0.119 0.000 2.234 2276 E HA 0.761 5.111 4.350 -0.001 0.000 0.266 2276 E C -0.181 176.466 176.600 0.077 0.000 0.877 2276 E CA -0.147 56.310 56.400 0.095 0.000 0.758 2276 E CB 2.271 31.998 29.700 0.046 0.000 1.170 2276 E HN 0.933 nan 8.360 nan 0.000 0.415 2277 G N 3.026 111.812 108.800 -0.023 0.000 2.325 2277 G HA2 0.120 4.080 3.960 -0.001 0.000 0.295 2277 G HA3 0.120 4.080 3.960 -0.001 0.000 0.295 2277 G C -2.367 172.355 174.900 -0.297 0.000 1.274 2277 G CA -0.648 44.204 45.100 -0.413 0.000 0.857 2277 G HN 0.424 nan 8.290 nan 0.000 0.499 2278 P HA 0.128 nan 4.420 nan 0.000 0.239 2278 P C 0.586 177.894 177.300 0.013 0.000 1.184 2278 P CA 1.446 64.445 63.100 -0.168 0.000 0.760 2278 P CB 0.179 31.771 31.700 -0.180 0.000 0.884 2279 S N -1.821 113.978 115.700 0.165 0.000 2.671 2279 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 2279 S C -0.710 174.027 174.600 0.228 0.000 1.165 2279 S CA -1.063 57.257 58.200 0.200 0.000 0.822 2279 S CB 1.711 65.037 63.200 0.210 0.000 1.150 2279 S HN -0.165 nan 8.310 nan 0.000 0.479 2280 K N 0.704 121.188 120.400 0.139 0.000 2.350 2280 K HA 0.581 4.901 4.320 -0.001 0.000 0.279 2280 K C -0.152 176.508 176.600 0.100 0.000 1.027 2280 K CA -0.085 56.265 56.287 0.105 0.000 0.969 2280 K CB 0.751 33.290 32.500 0.065 0.000 0.954 2280 K HN 0.750 nan 8.250 nan 0.000 0.474 2281 A N 3.161 126.032 122.820 0.086 0.000 2.330 2281 A HA 0.291 4.610 4.320 -0.001 0.000 0.327 2281 A C -0.627 176.986 177.584 0.048 0.000 1.155 2281 A CA -0.802 51.276 52.037 0.068 0.000 0.803 2281 A CB 0.809 19.845 19.000 0.059 0.000 1.208 2281 A HN 0.640 nan 8.150 nan 0.000 0.477 2282 E N 1.660 121.889 120.200 0.049 0.000 2.151 2282 E HA 0.536 4.885 4.350 -0.001 0.000 0.275 2282 E C -1.055 175.566 176.600 0.035 0.000 0.936 2282 E CA -0.104 56.310 56.400 0.024 0.000 0.777 2282 E CB 1.760 31.466 29.700 0.009 0.000 1.108 2282 E HN 0.566 nan 8.360 nan 0.000 0.401 2283 I N 1.336 121.897 120.570 -0.016 0.000 2.608 2283 I HA 0.316 4.485 4.170 -0.001 0.000 0.295 2283 I C -0.028 175.994 176.117 -0.158 0.000 1.049 2283 I CA -0.669 60.594 61.300 -0.063 0.000 1.063 2283 I CB 1.992 39.923 38.000 -0.113 0.000 1.248 2283 I HN 0.403 nan 8.210 nan 0.000 0.424 2284 S N 3.602 119.182 115.700 -0.201 0.000 2.588 2284 S HA 0.739 5.209 4.470 -0.001 0.000 0.275 2284 S C -1.085 173.329 174.600 -0.311 0.000 1.130 2284 S CA -0.786 57.271 58.200 -0.238 0.000 0.855 2284 S CB 1.762 64.906 63.200 -0.093 0.000 1.116 2284 S HN 0.273 nan 8.310 nan 0.000 0.472 2285 F N 0.827 120.753 119.950 -0.040 0.000 2.432 2285 F HA 0.688 5.215 4.527 -0.001 0.000 0.329 2285 F C 0.700 176.468 175.800 -0.054 0.000 1.076 2285 F CA -0.659 57.306 58.000 -0.058 0.000 1.018 2285 F CB 1.554 40.532 39.000 -0.037 0.000 1.201 2285 F HN 0.724 nan 8.300 nan 0.000 0.489 2286 E N 0.632 120.924 120.200 0.152 0.000 2.292 2286 E HA 0.221 4.571 4.350 -0.001 0.000 0.272 2286 E C -1.719 174.899 176.600 0.031 0.000 0.881 2286 E CA -0.923 55.515 56.400 0.063 0.000 0.754 2286 E CB 1.545 31.254 29.700 0.016 0.000 1.201 2286 E HN 0.413 nan 8.360 nan 0.000 0.425 2287 D N 3.279 123.680 120.400 0.001 0.000 2.346 2287 D HA 0.076 4.715 4.640 -0.001 0.000 0.260 2287 D C -0.184 176.095 176.300 -0.035 0.000 1.252 2287 D CA 0.236 54.217 54.000 -0.031 0.000 0.895 2287 D CB 0.442 41.217 40.800 -0.040 0.000 1.097 2287 D HN 0.124 nan 8.370 nan 0.000 0.489 2288 R N 1.975 122.447 120.500 -0.047 0.000 2.582 2288 R HA 0.096 4.435 4.340 -0.001 0.000 0.271 2288 R C 1.436 177.697 176.300 -0.065 0.000 1.078 2288 R CA -0.469 55.600 56.100 -0.052 0.000 1.127 2288 R CB 1.221 31.487 30.300 -0.057 0.000 1.038 2288 R HN 0.361 nan 8.270 nan 0.000 0.500 2289 K N 1.386 121.753 120.400 -0.055 0.000 2.209 2289 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 2289 K C 0.759 177.312 176.600 -0.078 0.000 1.048 2289 K CA 2.066 58.319 56.287 -0.057 0.000 0.940 2289 K CB 0.035 32.509 32.500 -0.042 0.000 0.729 2289 K HN 0.590 nan 8.250 nan 0.000 0.451 2290 D N -1.645 118.697 120.400 -0.098 0.000 2.363 2290 D HA -0.002 4.638 4.640 -0.001 0.000 0.220 2290 D C 1.087 177.263 176.300 -0.208 0.000 0.994 2290 D CA 0.893 54.807 54.000 -0.144 0.000 0.890 2290 D CB 0.132 40.841 40.800 -0.150 0.000 0.906 2290 D HN 0.335 nan 8.370 nan 0.000 0.530 2291 G N -0.234 108.460 108.800 -0.176 0.000 2.195 2291 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 2291 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 2291 G C 0.471 175.237 174.900 -0.223 0.000 0.984 2291 G CA 0.377 45.365 45.100 -0.186 0.000 0.633 2291 G HN 0.849 nan 8.290 nan 0.000 0.525 2292 S N -1.104 114.435 115.700 -0.268 0.000 2.645 2292 S HA 0.531 5.000 4.470 -0.001 0.000 0.266 2292 S C 0.695 175.231 174.600 -0.106 0.000 1.258 2292 S CA -0.008 58.048 58.200 -0.240 0.000 0.990 2292 S CB 1.775 64.796 63.200 -0.299 0.000 0.967 2292 S HN 1.405 nan 8.310 nan 0.000 0.556 2293 C N 2.782 122.056 119.300 -0.043 0.000 2.349 2293 C HA 0.690 5.150 4.460 -0.001 0.000 0.348 2293 C C 1.064 176.064 174.990 0.016 0.000 1.223 2293 C CA -0.192 58.820 59.018 -0.010 0.000 1.746 2293 C CB -1.684 26.053 27.740 -0.004 0.000 2.360 2293 C HN 0.977 nan 8.230 nan 0.000 0.533 2294 G N 4.864 113.666 108.800 0.003 0.000 2.467 2294 G HA2 0.538 4.497 3.960 -0.001 0.000 0.257 2294 G HA3 0.538 4.497 3.960 -0.001 0.000 0.257 2294 G C -0.910 173.948 174.900 -0.069 0.000 1.227 2294 G CA -0.124 44.951 45.100 -0.041 0.000 0.835 2294 G HN 0.847 nan 8.290 nan 0.000 0.556 2295 V N 0.654 120.396 119.914 -0.286 0.000 2.686 2295 V HA 0.748 4.868 4.120 -0.001 0.000 0.306 2295 V C 0.052 175.952 176.094 -0.323 0.000 1.065 2295 V CA -0.724 61.322 62.300 -0.423 0.000 0.894 2295 V CB 1.610 32.852 31.823 -0.969 0.000 1.004 2295 V HN 1.194 nan 8.190 nan 0.000 0.424 2296 A N 4.436 127.152 122.820 -0.174 0.000 2.371 2296 A HA 0.973 5.292 4.320 -0.001 0.000 0.311 2296 A C -1.292 176.299 177.584 0.011 0.000 1.068 2296 A CA -0.537 51.445 52.037 -0.092 0.000 0.744 2296 A CB 1.414 20.359 19.000 -0.093 0.000 1.239 2296 A HN 1.305 nan 8.150 nan 0.000 0.435 2297 Y N -0.307 119.959 120.300 -0.056 0.000 2.545 2297 Y HA 0.816 5.365 4.550 -0.001 0.000 0.348 2297 Y C -1.188 174.676 175.900 -0.060 0.000 1.002 2297 Y CA -1.568 56.500 58.100 -0.053 0.000 1.039 2297 Y CB 1.359 39.809 38.460 -0.016 0.000 1.271 2297 Y HN 0.429 nan 8.280 nan 0.000 0.467 2298 V N 3.607 123.531 119.914 0.017 0.000 2.709 2298 V HA 0.723 4.842 4.120 -0.001 0.000 0.308 2298 V C -0.480 175.621 176.094 0.012 0.000 1.062 2298 V CA -0.594 61.665 62.300 -0.068 0.000 0.901 2298 V CB 1.557 33.343 31.823 -0.061 0.000 1.003 2298 V HN 1.004 nan 8.190 nan 0.000 0.425 2299 V N 2.094 121.973 119.914 -0.059 0.000 3.046 2299 V HA 0.614 4.734 4.120 -0.001 0.000 0.316 2299 V C 0.248 176.323 176.094 -0.032 0.000 1.104 2299 V CA -0.523 61.725 62.300 -0.087 0.000 1.006 2299 V CB 2.296 33.858 31.823 -0.434 0.000 1.058 2299 V HN 0.668 nan 8.190 nan 0.000 0.440 2300 Q N 0.236 120.062 119.800 0.044 0.000 2.297 2300 Q HA 0.328 4.668 4.340 -0.001 0.000 0.203 2300 Q C 0.044 176.089 176.000 0.076 0.000 0.931 2300 Q CA 0.919 56.756 55.803 0.056 0.000 0.885 2300 Q CB 0.463 29.241 28.738 0.067 0.000 0.991 2300 Q HN 0.881 nan 8.270 nan 0.000 0.498 2301 E N 0.825 121.112 120.200 0.144 0.000 2.317 2301 E HA 0.405 4.754 4.350 -0.001 0.000 0.270 2301 E C -2.530 174.203 176.600 0.223 0.000 0.885 2301 E CA -2.164 54.330 56.400 0.156 0.000 0.760 2301 E CB 2.076 31.869 29.700 0.156 0.000 1.227 2301 E HN -0.088 nan 8.360 nan 0.000 0.434 2302 P HA 0.314 nan 4.420 nan 0.000 0.271 2302 P C 0.106 177.516 177.300 0.184 0.000 1.233 2302 P CA 0.207 63.407 63.100 0.167 0.000 0.789 2302 P CB 0.577 32.332 31.700 0.092 0.000 0.951 2303 G N -0.070 108.834 108.800 0.173 0.000 2.347 2303 G HA2 0.034 3.994 3.960 -0.001 0.000 0.341 2303 G HA3 0.034 3.994 3.960 -0.001 0.000 0.341 2303 G C -1.979 172.980 174.900 0.098 0.000 1.287 2303 G CA -0.756 44.384 45.100 0.066 0.000 0.984 2303 G HN 0.449 nan 8.290 nan 0.000 0.526 2304 D N -0.002 120.372 120.400 -0.044 0.000 2.177 2304 D HA 0.627 5.266 4.640 -0.001 0.000 0.247 2304 D C -0.832 175.380 176.300 -0.147 0.000 1.063 2304 D CA 0.464 54.467 54.000 0.005 0.000 0.867 2304 D CB 1.403 42.196 40.800 -0.012 0.000 1.168 2304 D HN 0.276 nan 8.370 nan 0.000 0.445 2305 Y N 0.294 120.613 120.300 0.032 0.000 2.499 2305 Y HA 0.247 4.797 4.550 -0.000 0.000 0.347 2305 Y C 0.454 176.357 175.900 0.005 0.000 0.987 2305 Y CA -0.812 57.300 58.100 0.019 0.000 1.044 2305 Y CB 1.830 40.307 38.460 0.029 0.000 1.245 2305 Y HN 0.131 nan 8.280 nan 0.000 0.461 2306 E N 1.905 122.178 120.200 0.123 0.000 2.113 2306 E HA 0.455 4.804 4.350 -0.001 0.000 0.273 2306 E C -1.359 175.286 176.600 0.076 0.000 0.924 2306 E CA -0.633 55.815 56.400 0.080 0.000 0.764 2306 E CB 1.656 31.380 29.700 0.040 0.000 1.104 2306 E HN 0.284 nan 8.360 nan 0.000 0.406 2307 V N 3.184 123.140 119.914 0.071 0.000 2.333 2307 V HA 0.178 4.298 4.120 -0.001 0.000 0.274 2307 V C 0.006 176.216 176.094 0.193 0.000 1.028 2307 V CA -0.479 61.838 62.300 0.029 0.000 0.851 2307 V CB 1.251 32.983 31.823 -0.152 0.000 1.000 2307 V HN 0.561 nan 8.190 nan 0.000 0.456 2308 S N 3.955 119.767 115.700 0.187 0.000 2.508 2308 S HA 0.646 5.115 4.470 -0.001 0.000 0.284 2308 S C -0.244 174.525 174.600 0.282 0.000 1.192 2308 S CA -0.497 57.866 58.200 0.272 0.000 1.070 2308 S CB 1.654 64.979 63.200 0.207 0.000 1.004 2308 S HN 0.480 nan 8.310 nan 0.000 0.493 2309 V N 4.800 124.927 119.914 0.355 0.000 2.409 2309 V HA 0.418 4.538 4.120 -0.001 0.000 0.290 2309 V C -0.376 175.864 176.094 0.243 0.000 1.017 2309 V CA -0.731 61.767 62.300 0.331 0.000 0.841 2309 V CB 1.216 33.298 31.823 0.432 0.000 1.003 2309 V HN 0.750 nan 8.190 nan 0.000 0.426 2310 K N 4.216 124.706 120.400 0.150 0.000 2.259 2310 K HA 0.667 4.986 4.320 -0.001 0.000 0.249 2310 K C -1.437 175.279 176.600 0.194 0.000 0.942 2310 K CA -0.701 55.629 56.287 0.071 0.000 0.816 2310 K CB 2.877 35.308 32.500 -0.114 0.000 1.155 2310 K HN 0.473 nan 8.250 nan 0.000 0.428 2311 F N 2.934 122.907 119.950 0.039 0.000 2.460 2311 F HA 0.267 4.794 4.527 -0.001 0.000 0.341 2311 F C -0.312 175.506 175.800 0.031 0.000 1.130 2311 F CA -0.599 57.428 58.000 0.046 0.000 0.962 2311 F CB 0.788 39.825 39.000 0.061 0.000 1.171 2311 F HN 0.594 nan 8.300 nan 0.000 0.436 2312 N N 4.923 123.333 118.700 -0.484 0.000 2.714 2312 N HA -0.257 4.482 4.740 -0.001 0.000 0.253 2312 N C 0.037 175.479 175.510 -0.112 0.000 1.024 2312 N CA 1.504 54.370 53.050 -0.306 0.000 0.726 2312 N CB -0.984 37.340 38.487 -0.272 0.000 0.908 2312 N HN 0.946 nan 8.380 nan 0.000 0.542 2313 E N -2.554 117.589 120.200 -0.095 0.000 3.286 2313 E HA -0.279 4.070 4.350 -0.001 0.000 0.292 2313 E C -0.704 175.863 176.600 -0.055 0.000 0.928 2313 E CA 1.256 57.614 56.400 -0.070 0.000 0.982 2313 E CB -0.986 28.681 29.700 -0.055 0.000 1.500 2313 E HN 0.686 nan 8.360 nan 0.000 0.441 2314 E N 0.303 120.495 120.200 -0.013 0.000 2.210 2314 E HA 0.294 4.643 4.350 -0.001 0.000 0.266 2314 E C -0.516 176.112 176.600 0.047 0.000 0.883 2314 E CA -0.778 55.642 56.400 0.034 0.000 0.761 2314 E CB 1.077 30.840 29.700 0.106 0.000 1.156 2314 E HN 0.109 nan 8.360 nan 0.000 0.412 2315 H N 2.735 121.852 119.070 0.078 0.000 2.929 2315 H HA 0.057 4.612 4.556 -0.001 0.000 0.317 2315 H C 0.644 176.025 175.328 0.088 0.000 1.031 2315 H CA 0.129 56.219 56.048 0.070 0.000 1.466 2315 H CB 0.274 30.041 29.762 0.009 0.000 1.482 2315 H HN 0.531 nan 8.280 nan 0.000 0.561 2316 I N 2.293 123.007 120.570 0.240 0.000 3.194 2316 I HA 0.232 4.401 4.170 -0.001 0.000 0.283 2316 I C -2.224 173.967 176.117 0.124 0.000 1.199 2316 I CA -2.042 59.372 61.300 0.191 0.000 1.328 2316 I CB -0.091 38.038 38.000 0.215 0.000 1.404 2316 I HN 0.233 nan 8.210 nan 0.000 0.618 2317 P HA 0.045 nan 4.420 nan 0.000 0.264 2317 P C -0.753 176.524 177.300 -0.037 0.000 1.193 2317 P CA 0.602 63.719 63.100 0.028 0.000 0.763 2317 P CB 0.202 31.927 31.700 0.043 0.000 0.810 2318 D N -1.015 119.274 120.400 -0.186 0.000 3.006 2318 D HA -0.140 4.500 4.640 -0.001 0.000 0.205 2318 D C 0.063 175.719 176.300 -1.074 0.000 1.075 2318 D CA 1.201 54.928 54.000 -0.455 0.000 1.000 2318 D CB -1.431 39.215 40.800 -0.257 0.000 1.097 2318 D HN 0.449 nan 8.370 nan 0.000 0.426 2319 S N 1.052 116.318 115.700 -0.723 0.000 2.525 2319 S HA 0.527 4.996 4.470 -0.001 0.000 0.278 2319 S C -2.454 171.787 174.600 -0.600 0.000 1.234 2319 S CA -1.045 56.778 58.200 -0.628 0.000 1.058 2319 S CB 1.666 64.903 63.200 0.061 0.000 0.983 2319 S HN -0.123 nan 8.310 nan 0.000 0.495 2320 P HA 0.277 nan 4.420 nan 0.000 0.279 2320 P C -1.095 175.974 177.300 -0.386 0.000 1.239 2320 P CA -0.373 62.552 63.100 -0.292 0.000 0.789 2320 P CB 0.163 31.785 31.700 -0.131 0.000 0.933 2321 F N 0.892 120.798 119.950 -0.073 0.000 2.424 2321 F HA 0.169 4.696 4.527 -0.001 0.000 0.356 2321 F C 0.733 176.499 175.800 -0.056 0.000 1.110 2321 F CA -0.527 57.422 58.000 -0.085 0.000 1.161 2321 F CB 0.597 39.509 39.000 -0.146 0.000 1.115 2321 F HN -0.025 nan 8.300 nan 0.000 0.507 2322 V N 5.228 125.193 119.914 0.085 0.000 2.408 2322 V HA 0.255 4.374 4.120 -0.001 0.000 0.267 2322 V C -0.113 176.043 176.094 0.105 0.000 1.047 2322 V CA -0.558 61.785 62.300 0.071 0.000 0.937 2322 V CB 0.903 32.740 31.823 0.023 0.000 0.999 2322 V HN 0.476 nan 8.190 nan 0.000 0.472 2323 V N 8.210 128.205 119.914 0.135 0.000 2.378 2323 V HA 0.386 4.506 4.120 -0.001 0.000 0.288 2323 V C -2.205 173.995 176.094 0.177 0.000 1.016 2323 V CA -1.883 60.507 62.300 0.149 0.000 0.840 2323 V CB 1.943 33.871 31.823 0.175 0.000 0.994 2323 V HN 0.712 nan 8.190 nan 0.000 0.431 2324 P HA 0.270 nan 4.420 nan 0.000 0.281 2324 P C -0.817 176.568 177.300 0.140 0.000 1.252 2324 P CA -0.084 63.092 63.100 0.126 0.000 0.778 2324 P CB 1.593 33.339 31.700 0.078 0.000 0.895 2325 V N 3.363 123.385 119.914 0.180 0.000 2.409 2325 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 2325 V C 0.540 176.702 176.094 0.114 0.000 1.020 2325 V CA -0.764 61.626 62.300 0.151 0.000 0.848 2325 V CB 1.330 33.275 31.823 0.204 0.000 0.990 2325 V HN 0.715 nan 8.190 nan 0.000 0.430 2326 A N 3.876 126.736 122.820 0.067 0.000 2.279 2326 A HA 0.799 5.119 4.320 -0.001 0.000 0.303 2326 A C 0.545 178.154 177.584 0.043 0.000 1.108 2326 A CA -0.319 51.748 52.037 0.051 0.000 0.830 2326 A CB 0.834 19.854 19.000 0.033 0.000 1.106 2326 A HN 1.039 nan 8.150 nan 0.000 0.493 2327 S N 1.118 116.841 115.700 0.038 0.000 2.580 2327 S HA 0.503 4.972 4.470 -0.001 0.000 0.274 2327 S C -2.632 171.977 174.600 0.016 0.000 1.329 2327 S CA -0.996 57.221 58.200 0.028 0.000 1.036 2327 S CB 0.044 63.261 63.200 0.028 0.000 0.919 2327 S HN 0.481 nan 8.310 nan 0.000 0.515 2328 P HA 0.550 nan 4.420 nan 0.000 0.271 2328 P C -0.069 177.234 177.300 0.005 0.000 1.216 2328 P CA 0.289 63.391 63.100 0.002 0.000 0.776 2328 P CB 0.554 32.252 31.700 -0.003 0.000 0.881 2329 S N 0.000 115.702 115.700 0.004 0.000 2.498 2329 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 2329 S CA 0.000 nan 58.200 nan 0.000 1.107 2329 S CB 0.000 nan 63.200 nan 0.000 0.593 2329 S HN 0.000 nan 8.310 nan 0.000 0.517