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_A 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 3.962 3.960 0.003 0.000 0.244 2236 G C 0.000 175.103 174.900 0.338 0.000 0.946 2236 G CA 0.000 45.218 45.100 0.196 0.000 0.502 2237 G N -1.059 107.962 108.800 0.369 0.000 2.179 2237 G HA2 0.186 4.148 3.960 0.003 0.000 0.220 2237 G HA3 0.186 4.148 3.960 0.003 0.000 0.220 2237 G C 1.453 176.387 174.900 0.057 0.000 0.990 2237 G CA 1.407 46.640 45.100 0.221 0.000 0.646 2237 G HN 1.981 nan 8.290 nan 0.000 0.517 2238 A N 0.983 123.983 122.820 0.300 0.000 1.972 2238 A HA -0.017 4.304 4.320 0.003 0.000 0.219 2238 A C 1.996 179.639 177.584 0.097 0.000 1.169 2238 A CA 2.243 54.408 52.037 0.214 0.000 0.635 2238 A CB -0.830 18.340 19.000 0.284 0.000 0.810 2238 A HN 1.275 nan 8.150 nan 0.000 0.446 2239 H N -0.438 118.674 119.070 0.071 0.000 2.521 2239 H HA 0.046 4.603 4.556 0.002 0.000 0.286 2239 H C 1.029 176.374 175.328 0.030 0.000 1.034 2239 H CA 1.433 57.511 56.048 0.050 0.000 1.278 2239 H CB -0.288 29.501 29.762 0.045 0.000 1.386 2239 H HN 0.502 nan 8.280 nan 0.000 0.567 2240 K N 0.998 121.080 120.400 -0.531 0.000 2.404 2240 K HA 0.217 4.539 4.320 0.003 0.000 0.194 2240 K C -0.021 176.487 176.600 -0.153 0.000 1.023 2240 K CA -0.049 56.023 56.287 -0.358 0.000 1.094 2240 K CB 1.077 33.318 32.500 -0.431 0.000 0.841 2240 K HN 0.022 nan 8.250 nan 0.000 0.523 2241 V N 2.391 122.230 119.914 -0.125 0.000 2.472 2241 V HA 0.309 4.431 4.120 0.003 0.000 0.290 2241 V C -0.016 176.131 176.094 0.088 0.000 1.037 2241 V CA -0.886 61.393 62.300 -0.036 0.000 0.908 2241 V CB 1.471 33.217 31.823 -0.128 0.000 0.985 2241 V HN 0.123 nan 8.190 nan 0.000 0.454 2242 R N 2.664 123.265 120.500 0.168 0.000 2.686 2242 R HA 0.865 5.207 4.340 0.003 0.000 0.286 2242 R C -0.677 175.761 176.300 0.229 0.000 0.969 2242 R CA -0.598 55.608 56.100 0.176 0.000 0.898 2242 R CB 2.156 32.516 30.300 0.100 0.000 1.183 2242 R HN 0.804 nan 8.270 nan 0.000 0.456 2243 A N 0.569 123.525 122.820 0.227 0.000 2.386 2243 A HA 0.894 5.216 4.320 0.003 0.000 0.311 2243 A C -0.516 177.097 177.584 0.048 0.000 1.068 2243 A CA -0.447 51.703 52.037 0.187 0.000 0.743 2243 A CB 2.136 21.243 19.000 0.178 0.000 1.258 2243 A HN 0.731 nan 8.150 nan 0.000 0.429 2244 G N -0.728 108.105 108.800 0.056 0.000 2.646 2244 G HA2 0.908 4.870 3.960 0.003 0.000 0.291 2244 G HA3 0.908 4.870 3.960 0.003 0.000 0.291 2244 G C -0.337 174.597 174.900 0.057 0.000 1.445 2244 G CA 0.107 45.202 45.100 -0.008 0.000 0.814 2244 G HN 2.378 nan 8.290 nan 0.000 0.495 2245 G N -0.225 108.587 108.800 0.020 0.000 2.326 2245 G HA2 0.433 4.395 3.960 0.003 0.000 0.413 2245 G HA3 0.433 4.395 3.960 0.003 0.000 0.413 2245 G C -1.966 172.955 174.900 0.035 0.000 1.444 2245 G CA 0.233 45.374 45.100 0.068 0.000 1.002 2245 G HN 0.609 nan 8.290 nan 0.000 0.649 2246 P HA -0.093 nan 4.420 nan 0.000 0.216 2246 P C 1.924 179.238 177.300 0.023 0.000 1.150 2246 P CA 2.075 65.187 63.100 0.020 0.000 0.843 2246 P CB -0.136 31.571 31.700 0.011 0.000 0.787 2247 G N -0.547 108.299 108.800 0.076 0.000 2.625 2247 G HA2 -0.105 3.857 3.960 0.003 0.000 0.214 2247 G HA3 -0.105 3.857 3.960 0.003 0.000 0.214 2247 G C 1.407 176.364 174.900 0.096 0.000 1.132 2247 G CA 0.107 45.284 45.100 0.127 0.000 0.782 2247 G HN 0.268 nan 8.290 nan 0.000 0.538 2248 L N -0.644 120.506 121.223 -0.122 0.000 2.607 2248 L HA 0.271 4.613 4.340 0.003 0.000 0.228 2248 L C 2.145 178.952 176.870 -0.105 0.000 1.123 2248 L CA 0.235 54.880 54.840 -0.326 0.000 0.890 2248 L CB 0.239 41.822 42.059 -0.794 0.000 1.103 2248 L HN 0.246 nan 8.230 nan 0.000 0.468 2249 E N 0.621 120.805 120.200 -0.026 0.000 2.288 2249 E HA 0.132 4.484 4.350 0.003 0.000 0.200 2249 E C 0.002 176.625 176.600 0.038 0.000 0.880 2249 E CA 0.054 56.463 56.400 0.016 0.000 0.971 2249 E CB 0.667 30.373 29.700 0.010 0.000 0.954 2249 E HN 0.328 nan 8.360 nan 0.000 0.489 2250 R N -0.217 120.305 120.500 0.037 0.000 2.690 2250 R HA 0.793 5.135 4.340 0.003 0.000 0.269 2250 R C -1.536 174.779 176.300 0.024 0.000 1.037 2250 R CA -0.819 55.306 56.100 0.041 0.000 0.877 2250 R CB 1.359 31.675 30.300 0.027 0.000 1.255 2250 R HN 0.057 nan 8.270 nan 0.000 0.467 2251 A N 0.804 123.637 122.820 0.020 0.000 2.593 2251 A HA 0.731 5.053 4.320 0.003 0.000 0.290 2251 A C -1.465 176.104 177.584 -0.026 0.000 1.126 2251 A CA -0.924 51.092 52.037 -0.036 0.000 0.695 2251 A CB 1.848 20.804 19.000 -0.072 0.000 1.290 2251 A HN 0.751 nan 8.150 nan 0.000 0.414 2252 E N 0.229 120.395 120.200 -0.056 0.000 2.238 2252 E HA 0.563 4.915 4.350 0.003 0.000 0.267 2252 E C -0.362 176.209 176.600 -0.049 0.000 0.887 2252 E CA -0.959 55.421 56.400 -0.034 0.000 0.769 2252 E CB 2.183 31.865 29.700 -0.031 0.000 1.187 2252 E HN 0.925 nan 8.360 nan 0.000 0.416 2253 A N 1.393 124.201 122.820 -0.020 0.000 2.548 2253 A HA 0.380 4.701 4.320 0.003 0.000 0.247 2253 A C 1.236 178.803 177.584 -0.029 0.000 1.067 2253 A CA 1.039 53.065 52.037 -0.018 0.000 0.757 2253 A CB -0.710 18.304 19.000 0.022 0.000 0.996 2253 A HN 0.900 nan 8.150 nan 0.000 0.504 2254 G N 1.117 109.891 108.800 -0.043 0.000 2.179 2254 G HA2 -0.171 3.791 3.960 0.003 0.000 0.260 2254 G HA3 -0.171 3.791 3.960 0.003 0.000 0.260 2254 G C 0.164 175.030 174.900 -0.056 0.000 0.977 2254 G CA 0.219 45.296 45.100 -0.039 0.000 0.641 2254 G HN 1.502 nan 8.290 nan 0.000 0.533 2255 V N 2.028 121.895 119.914 -0.078 0.000 2.398 2255 V HA 0.489 4.611 4.120 0.003 0.000 0.286 2255 V C -1.781 174.224 176.094 -0.148 0.000 1.026 2255 V CA -1.759 60.486 62.300 -0.091 0.000 0.868 2255 V CB 1.701 33.478 31.823 -0.077 0.000 0.982 2255 V HN 0.091 nan 8.190 nan 0.000 0.443 2256 P HA 0.204 nan 4.420 nan 0.000 0.263 2256 P C -0.627 176.516 177.300 -0.262 0.000 1.195 2256 P CA 0.323 63.305 63.100 -0.197 0.000 0.762 2256 P CB 0.501 32.123 31.700 -0.131 0.000 0.799 2257 A N 3.473 126.011 122.820 -0.471 0.000 2.304 2257 A HA 0.483 4.805 4.320 0.003 0.000 0.323 2257 A C -0.280 177.106 177.584 -0.331 0.000 1.195 2257 A CA -0.486 51.252 52.037 -0.498 0.000 0.826 2257 A CB 0.706 19.161 19.000 -0.908 0.000 1.184 2257 A HN 0.512 nan 8.150 nan 0.000 0.496 2258 E N 0.890 121.035 120.200 -0.091 0.000 2.238 2258 E HA 0.680 5.032 4.350 0.003 0.000 0.267 2258 E C -1.119 175.586 176.600 0.175 0.000 0.887 2258 E CA -0.380 56.015 56.400 -0.008 0.000 0.769 2258 E CB 2.112 31.784 29.700 -0.046 0.000 1.187 2258 E HN 0.654 nan 8.360 nan 0.000 0.416 2259 F N -1.462 118.491 119.950 0.004 0.000 2.789 2259 F HA 0.761 5.290 4.527 0.003 0.000 0.319 2259 F C -0.937 174.880 175.800 0.029 0.000 1.168 2259 F CA -0.968 57.032 58.000 0.001 0.000 0.934 2259 F CB 1.231 40.212 39.000 -0.032 0.000 1.375 2259 F HN 0.196 nan 8.300 nan 0.000 0.480 2260 S N 0.625 116.461 115.700 0.225 0.000 2.568 2260 S HA 0.795 5.267 4.470 0.003 0.000 0.293 2260 S C -1.128 173.616 174.600 0.240 0.000 1.089 2260 S CA -0.673 57.605 58.200 0.129 0.000 0.945 2260 S CB 1.823 65.101 63.200 0.129 0.000 1.077 2260 S HN 0.567 nan 8.310 nan 0.000 0.485 2261 I N 1.718 122.393 120.570 0.173 0.000 2.439 2261 I HA 0.272 4.444 4.170 0.003 0.000 0.285 2261 I C -0.924 175.289 176.117 0.160 0.000 1.021 2261 I CA -0.411 61.017 61.300 0.212 0.000 1.091 2261 I CB 1.248 39.376 38.000 0.213 0.000 1.242 2261 I HN 0.600 nan 8.210 nan 0.000 0.439 2262 W N 7.141 128.460 121.300 0.030 0.000 2.481 2262 W HA 0.136 4.797 4.660 0.002 0.000 0.320 2262 W C 0.432 176.914 176.519 -0.062 0.000 1.209 2262 W CA 0.015 57.352 57.345 -0.013 0.000 1.400 2262 W CB 1.153 30.606 29.460 -0.011 0.000 1.361 2262 W HN 0.715 nan 8.180 nan 0.000 0.456 2263 T N 1.205 115.550 114.554 -0.348 0.000 2.985 2263 T HA 0.044 4.396 4.350 0.003 0.000 0.254 2263 T C 1.755 176.263 174.700 -0.320 0.000 1.021 2263 T CA -0.187 61.742 62.100 -0.284 0.000 0.957 2263 T CB 0.039 68.780 68.868 -0.211 0.000 1.047 2263 T HN 0.544 nan 8.240 nan 0.000 0.511 2264 R N 1.326 121.532 120.500 -0.491 0.000 2.139 2264 R HA -0.111 4.231 4.340 0.003 0.000 0.243 2264 R C 1.726 177.955 176.300 -0.119 0.000 1.145 2264 R CA 1.780 57.685 56.100 -0.326 0.000 0.976 2264 R CB -0.077 29.964 30.300 -0.431 0.000 0.866 2264 R HN 0.472 nan 8.270 nan 0.000 0.449 2265 E N -1.412 118.761 120.200 -0.046 0.000 2.452 2265 E HA 0.081 4.433 4.350 0.003 0.000 0.197 2265 E C 1.212 177.754 176.600 -0.097 0.000 1.022 2265 E CA 0.479 56.874 56.400 -0.009 0.000 0.890 2265 E CB 0.622 30.363 29.700 0.068 0.000 0.918 2265 E HN 0.381 nan 8.360 nan 0.000 0.496 2266 A N 0.594 123.295 122.820 -0.199 0.000 2.123 2266 A HA 0.373 4.695 4.320 0.003 0.000 0.214 2266 A C 1.375 178.898 177.584 -0.101 0.000 1.152 2266 A CA 0.860 52.691 52.037 -0.343 0.000 0.728 2266 A CB -0.493 17.975 19.000 -0.888 0.000 0.814 2266 A HN 0.295 nan 8.150 nan 0.000 0.464 2267 G N -1.089 107.702 108.800 -0.015 0.000 2.562 2267 G HA2 0.216 4.178 3.960 0.003 0.000 0.250 2267 G HA3 0.216 4.178 3.960 0.003 0.000 0.250 2267 G C 0.304 175.327 174.900 0.204 0.000 1.269 2267 G CA -0.131 45.021 45.100 0.087 0.000 0.919 2267 G HN 1.684 nan 8.290 nan 0.000 0.574 2268 A N -0.262 122.667 122.820 0.182 0.000 2.327 2268 A HA 0.983 5.305 4.320 0.003 0.000 0.283 2268 A C 0.942 178.605 177.584 0.131 0.000 1.127 2268 A CA 1.139 53.262 52.037 0.144 0.000 0.810 2268 A CB 0.899 19.929 19.000 0.051 0.000 1.066 2268 A HN 2.748 nan 8.150 nan 0.000 0.492 2269 G N -0.394 108.380 108.800 -0.043 0.000 2.313 2269 G HA2 0.551 4.513 3.960 0.003 0.000 0.296 2269 G HA3 0.551 4.513 3.960 0.003 0.000 0.296 2269 G C -0.387 174.207 174.900 -0.510 0.000 1.356 2269 G CA -0.074 44.711 45.100 -0.525 0.000 0.833 2269 G HN 1.374 nan 8.290 nan 0.000 0.552 2270 G N -0.683 107.767 108.800 -0.583 0.000 2.319 2270 G HA2 0.623 4.585 3.960 0.003 0.000 0.308 2270 G HA3 0.623 4.585 3.960 0.003 0.000 0.308 2270 G C -0.728 174.024 174.900 -0.246 0.000 1.117 2270 G CA -0.324 44.597 45.100 -0.298 0.000 0.903 2270 G HN 1.052 nan 8.290 nan 0.000 0.436 2271 L N 3.438 124.654 121.223 -0.010 0.000 2.262 2271 L HA 0.765 5.106 4.340 0.003 0.000 0.288 2271 L C 0.231 177.235 176.870 0.223 0.000 1.035 2271 L CA -0.547 54.410 54.840 0.196 0.000 0.820 2271 L CB 1.032 43.250 42.059 0.266 0.000 1.204 2271 L HN 0.552 nan 8.230 nan 0.000 0.424 2272 A N 5.940 128.881 122.820 0.203 0.000 2.318 2272 A HA 0.809 5.131 4.320 0.003 0.000 0.317 2272 A C -0.923 176.780 177.584 0.198 0.000 1.159 2272 A CA -0.439 51.706 52.037 0.181 0.000 0.799 2272 A CB 0.623 19.673 19.000 0.083 0.000 1.194 2272 A HN 0.621 nan 8.150 nan 0.000 0.479 2273 I N 1.603 122.281 120.570 0.180 0.000 2.474 2273 I HA 0.673 4.845 4.170 0.003 0.000 0.294 2273 I C 0.367 176.527 176.117 0.072 0.000 1.005 2273 I CA 0.113 61.505 61.300 0.153 0.000 1.113 2273 I CB 2.132 40.210 38.000 0.130 0.000 1.289 2273 I HN 0.763 nan 8.210 nan 0.000 0.436 2274 A N 5.296 128.159 122.820 0.071 0.000 2.486 2274 A HA 0.903 5.225 4.320 0.003 0.000 0.300 2274 A C -1.516 176.068 177.584 -0.001 0.000 1.048 2274 A CA -0.594 51.462 52.037 0.032 0.000 0.696 2274 A CB 1.697 20.724 19.000 0.045 0.000 1.278 2274 A HN 0.376 nan 8.150 nan 0.000 0.405 2275 V N 1.607 121.507 119.914 -0.023 0.000 2.531 2275 V HA 0.589 4.711 4.120 0.003 0.000 0.301 2275 V C -0.257 175.874 176.094 0.062 0.000 1.034 2275 V CA -0.418 61.856 62.300 -0.043 0.000 0.865 2275 V CB 1.594 33.318 31.823 -0.164 0.000 0.995 2275 V HN 0.962 nan 8.190 nan 0.000 0.424 2276 E N 2.499 122.762 120.200 0.104 0.000 2.248 2276 E HA 0.773 5.125 4.350 0.003 0.000 0.267 2276 E C -0.190 176.449 176.600 0.064 0.000 0.877 2276 E CA -0.123 56.327 56.400 0.084 0.000 0.759 2276 E CB 2.390 32.112 29.700 0.037 0.000 1.182 2276 E HN 0.952 nan 8.360 nan 0.000 0.418 2277 G N 2.900 111.671 108.800 -0.049 0.000 2.323 2277 G HA2 0.087 4.049 3.960 0.003 0.000 0.291 2277 G HA3 0.087 4.049 3.960 0.003 0.000 0.291 2277 G C -2.344 172.356 174.900 -0.333 0.000 1.278 2277 G CA -0.589 44.249 45.100 -0.437 0.000 0.860 2277 G HN 0.421 nan 8.290 nan 0.000 0.504 2278 P HA 0.098 nan 4.420 nan 0.000 0.228 2278 P C 0.708 178.007 177.300 -0.002 0.000 1.151 2278 P CA 1.681 64.672 63.100 -0.183 0.000 0.770 2278 P CB 0.140 31.731 31.700 -0.181 0.000 0.786 2279 S N -1.966 113.823 115.700 0.147 0.000 2.618 2279 S HA 0.448 4.920 4.470 0.003 0.000 0.277 2279 S C -0.514 174.225 174.600 0.232 0.000 1.138 2279 S CA -1.047 57.272 58.200 0.199 0.000 0.844 2279 S CB 1.989 65.319 63.200 0.216 0.000 1.127 2279 S HN -0.180 nan 8.310 nan 0.000 0.474 2280 K N 0.725 121.207 120.400 0.137 0.000 2.469 2280 K HA 0.503 4.825 4.320 0.003 0.000 0.274 2280 K C -0.030 176.633 176.600 0.104 0.000 0.983 2280 K CA 0.250 56.600 56.287 0.104 0.000 0.974 2280 K CB 0.420 32.959 32.500 0.065 0.000 0.913 2280 K HN 0.784 nan 8.250 nan 0.000 0.493 2281 A N 2.848 125.718 122.820 0.084 0.000 2.401 2281 A HA 0.347 4.669 4.320 0.003 0.000 0.310 2281 A C -0.990 176.623 177.584 0.049 0.000 1.075 2281 A CA -0.808 51.270 52.037 0.068 0.000 0.746 2281 A CB 1.070 20.108 19.000 0.062 0.000 1.277 2281 A HN 0.699 nan 8.150 nan 0.000 0.425 2282 E N 1.477 121.708 120.200 0.051 0.000 2.176 2282 E HA 0.546 4.898 4.350 0.003 0.000 0.267 2282 E C -1.300 175.319 176.600 0.032 0.000 0.893 2282 E CA -0.275 56.140 56.400 0.026 0.000 0.761 2282 E CB 1.976 31.684 29.700 0.012 0.000 1.133 2282 E HN 0.567 nan 8.360 nan 0.000 0.409 2283 I N 1.643 122.205 120.570 -0.015 0.000 2.509 2283 I HA 0.298 4.470 4.170 0.003 0.000 0.293 2283 I C -0.094 175.933 176.117 -0.151 0.000 1.020 2283 I CA -0.675 60.590 61.300 -0.058 0.000 1.088 2283 I CB 1.933 39.869 38.000 -0.106 0.000 1.267 2283 I HN 0.418 nan 8.210 nan 0.000 0.430 2284 S N 4.062 119.652 115.700 -0.183 0.000 2.599 2284 S HA 0.713 5.185 4.470 0.003 0.000 0.287 2284 S C -0.943 173.487 174.600 -0.283 0.000 1.105 2284 S CA -0.762 57.313 58.200 -0.207 0.000 0.899 2284 S CB 1.694 64.846 63.200 -0.080 0.000 1.100 2284 S HN 0.266 nan 8.310 nan 0.000 0.482 2285 F N 1.417 121.340 119.950 -0.045 0.000 2.385 2285 F HA 0.572 5.101 4.527 0.004 0.000 0.336 2285 F C 0.947 176.707 175.800 -0.067 0.000 1.100 2285 F CA -0.378 57.583 58.000 -0.066 0.000 1.116 2285 F CB 1.189 40.162 39.000 -0.045 0.000 1.166 2285 F HN 0.716 nan 8.300 nan 0.000 0.511 2286 E N 0.486 120.764 120.200 0.130 0.000 2.429 2286 E HA 0.332 4.684 4.350 0.003 0.000 0.276 2286 E C -1.716 174.893 176.600 0.015 0.000 0.953 2286 E CA -1.195 55.229 56.400 0.040 0.000 0.787 2286 E CB 1.637 31.331 29.700 -0.009 0.000 1.307 2286 E HN 0.316 nan 8.360 nan 0.000 0.458 2287 D N 1.151 121.549 120.400 -0.004 0.000 2.341 2287 D HA 0.253 4.895 4.640 0.003 0.000 0.245 2287 D C -0.258 176.029 176.300 -0.021 0.000 1.106 2287 D CA -0.036 53.952 54.000 -0.020 0.000 0.905 2287 D CB 0.800 41.588 40.800 -0.020 0.000 1.202 2287 D HN 0.130 nan 8.370 nan 0.000 0.426 2288 R N 1.351 121.834 120.500 -0.029 0.000 2.686 2288 R HA 0.173 4.515 4.340 0.003 0.000 0.286 2288 R C 0.935 177.224 176.300 -0.019 0.000 0.969 2288 R CA -0.707 55.382 56.100 -0.018 0.000 0.898 2288 R CB 1.980 32.274 30.300 -0.010 0.000 1.183 2288 R HN 0.427 nan 8.270 nan 0.000 0.456 2289 K N 1.212 121.609 120.400 -0.005 0.000 2.103 2289 K HA -0.197 4.125 4.320 0.003 0.000 0.207 2289 K C 0.872 177.472 176.600 0.001 0.000 1.048 2289 K CA 2.364 58.650 56.287 -0.002 0.000 0.930 2289 K CB 0.095 32.600 32.500 0.007 0.000 0.716 2289 K HN 0.566 nan 8.250 nan 0.000 0.444 2290 D N -1.336 119.076 120.400 0.019 0.000 2.363 2290 D HA -0.007 4.635 4.640 0.003 0.000 0.226 2290 D C 1.126 177.400 176.300 -0.044 0.000 1.020 2290 D CA 0.949 54.977 54.000 0.046 0.000 0.892 2290 D CB 0.017 40.900 40.800 0.139 0.000 0.900 2290 D HN 0.441 nan 8.370 nan 0.000 0.531 2291 G N 0.004 108.747 108.800 -0.095 0.000 2.176 2291 G HA2 -0.305 3.657 3.960 0.003 0.000 0.253 2291 G HA3 -0.305 3.657 3.960 0.003 0.000 0.253 2291 G C 0.473 175.198 174.900 -0.292 0.000 0.979 2291 G CA 0.572 45.559 45.100 -0.188 0.000 0.641 2291 G HN 0.878 nan 8.290 nan 0.000 0.530 2292 S N -1.056 114.498 115.700 -0.243 0.000 2.608 2292 S HA 0.450 4.922 4.470 0.003 0.000 0.261 2292 S C 0.846 175.372 174.600 -0.123 0.000 1.314 2292 S CA 0.055 58.126 58.200 -0.215 0.000 0.992 2292 S CB 1.593 64.791 63.200 -0.003 0.000 0.935 2292 S HN 1.514 nan 8.310 nan 0.000 0.564 2293 C N 2.716 121.961 119.300 -0.090 0.000 2.373 2293 C HA 0.699 5.161 4.460 0.003 0.000 0.354 2293 C C 0.986 175.971 174.990 -0.009 0.000 1.249 2293 C CA -0.121 58.866 59.018 -0.050 0.000 1.784 2293 C CB -1.535 26.175 27.740 -0.050 0.000 2.408 2293 C HN 0.980 nan 8.230 nan 0.000 0.542 2294 G N 5.125 113.916 108.800 -0.014 0.000 2.395 2294 G HA2 0.553 4.514 3.960 0.003 0.000 0.283 2294 G HA3 0.553 4.514 3.960 0.003 0.000 0.283 2294 G C -0.876 173.962 174.900 -0.104 0.000 1.178 2294 G CA -0.171 44.890 45.100 -0.066 0.000 0.837 2294 G HN 0.859 nan 8.290 nan 0.000 0.518 2295 V N 0.908 120.601 119.914 -0.369 0.000 2.604 2295 V HA 0.774 4.896 4.120 0.003 0.000 0.305 2295 V C 0.206 176.066 176.094 -0.389 0.000 1.043 2295 V CA -0.764 61.230 62.300 -0.510 0.000 0.888 2295 V CB 1.534 32.717 31.823 -1.066 0.000 0.995 2295 V HN 1.134 nan 8.190 nan 0.000 0.429 2296 A N 4.402 127.098 122.820 -0.208 0.000 2.355 2296 A HA 0.953 5.274 4.320 0.003 0.000 0.317 2296 A C -1.245 176.332 177.584 -0.012 0.000 1.094 2296 A CA -0.535 51.429 52.037 -0.123 0.000 0.764 2296 A CB 1.345 20.277 19.000 -0.113 0.000 1.230 2296 A HN 1.184 nan 8.150 nan 0.000 0.448 2297 Y N -0.345 119.923 120.300 -0.053 0.000 2.545 2297 Y HA 0.813 5.365 4.550 0.003 0.000 0.348 2297 Y C -1.117 174.749 175.900 -0.056 0.000 1.002 2297 Y CA -1.629 56.443 58.100 -0.047 0.000 1.039 2297 Y CB 1.386 39.841 38.460 -0.008 0.000 1.271 2297 Y HN 0.404 nan 8.280 nan 0.000 0.467 2298 V N 3.609 123.546 119.914 0.038 0.000 2.638 2298 V HA 0.668 4.789 4.120 0.003 0.000 0.306 2298 V C -0.471 175.638 176.094 0.025 0.000 1.052 2298 V CA -0.723 61.550 62.300 -0.046 0.000 0.885 2298 V CB 1.497 33.290 31.823 -0.050 0.000 0.999 2298 V HN 0.960 nan 8.190 nan 0.000 0.424 2299 V N 2.232 122.121 119.914 -0.042 0.000 2.815 2299 V HA 0.591 4.713 4.120 0.003 0.000 0.314 2299 V C 0.387 176.461 176.094 -0.034 0.000 1.064 2299 V CA -0.478 61.772 62.300 -0.082 0.000 0.952 2299 V CB 2.161 33.737 31.823 -0.410 0.000 1.020 2299 V HN 0.710 nan 8.190 nan 0.000 0.439 2300 Q N 0.329 120.151 119.800 0.036 0.000 2.250 2300 Q HA 0.260 4.602 4.340 0.003 0.000 0.200 2300 Q C 0.113 176.156 176.000 0.070 0.000 0.941 2300 Q CA 0.844 56.675 55.803 0.046 0.000 0.872 2300 Q CB 0.457 29.227 28.738 0.052 0.000 0.965 2300 Q HN 0.853 nan 8.270 nan 0.000 0.480 2301 E N 1.122 121.405 120.200 0.139 0.000 2.244 2301 E HA 0.379 4.731 4.350 0.003 0.000 0.266 2301 E C -2.370 174.366 176.600 0.226 0.000 0.914 2301 E CA -2.299 54.194 56.400 0.155 0.000 0.794 2301 E CB 1.583 31.371 29.700 0.147 0.000 1.210 2301 E HN -0.035 nan 8.360 nan 0.000 0.414 2302 P HA 0.294 nan 4.420 nan 0.000 0.270 2302 P C 0.081 177.521 177.300 0.233 0.000 1.223 2302 P CA 0.144 63.356 63.100 0.187 0.000 0.785 2302 P CB 0.774 32.535 31.700 0.102 0.000 0.923 2303 G N 0.465 109.413 108.800 0.247 0.000 2.362 2303 G HA2 0.074 4.036 3.960 0.003 0.000 0.288 2303 G HA3 0.074 4.036 3.960 0.003 0.000 0.288 2303 G C -2.079 172.910 174.900 0.149 0.000 1.305 2303 G CA -0.679 44.486 45.100 0.108 0.000 0.910 2303 G HN 0.453 nan 8.290 nan 0.000 0.518 2304 D N 0.195 120.581 120.400 -0.024 0.000 2.193 2304 D HA 0.604 5.245 4.640 0.003 0.000 0.244 2304 D C -0.971 175.262 176.300 -0.111 0.000 1.064 2304 D CA 0.319 54.342 54.000 0.037 0.000 0.845 2304 D CB 1.638 42.440 40.800 0.004 0.000 1.148 2304 D HN 0.250 nan 8.370 nan 0.000 0.464 2305 Y N 0.295 120.611 120.300 0.027 0.000 2.524 2305 Y HA 0.280 4.832 4.550 0.003 0.000 0.344 2305 Y C 0.543 176.442 175.900 -0.001 0.000 1.012 2305 Y CA -0.831 57.276 58.100 0.012 0.000 1.068 2305 Y CB 1.832 40.303 38.460 0.018 0.000 1.249 2305 Y HN 0.151 nan 8.280 nan 0.000 0.468 2306 E N 1.390 121.664 120.200 0.123 0.000 2.158 2306 E HA 0.523 4.875 4.350 0.003 0.000 0.271 2306 E C -1.493 175.141 176.600 0.057 0.000 0.911 2306 E CA -0.667 55.777 56.400 0.073 0.000 0.767 2306 E CB 1.797 31.518 29.700 0.036 0.000 1.120 2306 E HN 0.304 nan 8.360 nan 0.000 0.405 2307 V N 3.568 123.511 119.914 0.050 0.000 2.347 2307 V HA 0.222 4.343 4.120 0.003 0.000 0.280 2307 V C -0.105 176.078 176.094 0.149 0.000 1.021 2307 V CA -0.592 61.704 62.300 -0.006 0.000 0.847 2307 V CB 1.127 32.834 31.823 -0.194 0.000 0.990 2307 V HN 0.679 nan 8.190 nan 0.000 0.444 2308 S N 4.312 120.104 115.700 0.153 0.000 2.549 2308 S HA 0.842 5.314 4.470 0.003 0.000 0.297 2308 S C -0.683 174.073 174.600 0.260 0.000 1.115 2308 S CA -0.807 57.544 58.200 0.252 0.000 1.059 2308 S CB 2.115 65.494 63.200 0.298 0.000 1.046 2308 S HN 0.375 nan 8.310 nan 0.000 0.506 2309 V N 2.285 122.395 119.914 0.327 0.000 2.482 2309 V HA 0.493 4.614 4.120 0.003 0.000 0.295 2309 V C -0.541 175.703 176.094 0.250 0.000 1.026 2309 V CA -0.624 61.865 62.300 0.315 0.000 0.856 2309 V CB 1.320 33.386 31.823 0.405 0.000 1.001 2309 V HN 0.920 nan 8.190 nan 0.000 0.424 2310 K N 4.068 124.572 120.400 0.173 0.000 2.318 2310 K HA 0.710 5.032 4.320 0.003 0.000 0.249 2310 K C -1.494 175.239 176.600 0.222 0.000 0.942 2310 K CA -0.665 55.687 56.287 0.109 0.000 0.808 2310 K CB 2.919 35.378 32.500 -0.068 0.000 1.189 2310 K HN 0.505 nan 8.250 nan 0.000 0.428 2311 F N 2.788 122.765 119.950 0.045 0.000 2.536 2311 F HA 0.287 4.815 4.527 0.002 0.000 0.322 2311 F C -0.368 175.451 175.800 0.032 0.000 1.144 2311 F CA -0.571 57.457 58.000 0.046 0.000 0.924 2311 F CB 1.016 40.050 39.000 0.057 0.000 1.181 2311 F HN 0.595 nan 8.300 nan 0.000 0.438 2312 N N 4.906 123.358 118.700 -0.413 0.000 2.727 2312 N HA -0.266 4.476 4.740 0.003 0.000 0.249 2312 N C -0.107 175.352 175.510 -0.085 0.000 1.048 2312 N CA 1.579 54.472 53.050 -0.261 0.000 0.714 2312 N CB -0.996 37.337 38.487 -0.258 0.000 0.959 2312 N HN 0.968 nan 8.380 nan 0.000 0.544 2313 E N -2.555 117.604 120.200 -0.069 0.000 3.181 2313 E HA -0.229 4.123 4.350 0.003 0.000 0.293 2313 E C -0.745 175.826 176.600 -0.049 0.000 0.936 2313 E CA 0.868 57.233 56.400 -0.058 0.000 0.975 2313 E CB -0.725 28.944 29.700 -0.051 0.000 1.496 2313 E HN 0.506 nan 8.360 nan 0.000 0.429 2314 E N 0.615 120.814 120.200 -0.002 0.000 2.210 2314 E HA 0.239 4.591 4.350 0.003 0.000 0.266 2314 E C -0.332 176.301 176.600 0.055 0.000 0.883 2314 E CA -0.681 55.742 56.400 0.038 0.000 0.761 2314 E CB 1.066 30.835 29.700 0.114 0.000 1.156 2314 E HN 0.134 nan 8.360 nan 0.000 0.412 2315 H N 2.397 121.516 119.070 0.083 0.000 3.034 2315 H HA 0.027 4.585 4.556 0.003 0.000 0.324 2315 H C 0.765 176.149 175.328 0.093 0.000 1.015 2315 H CA 0.448 56.539 56.048 0.072 0.000 1.429 2315 H CB 0.357 30.128 29.762 0.015 0.000 1.429 2315 H HN 0.496 nan 8.280 nan 0.000 0.585 2316 I N 2.034 122.749 120.570 0.243 0.000 3.079 2316 I HA 0.313 4.484 4.170 0.003 0.000 0.295 2316 I C -2.251 173.944 176.117 0.130 0.000 1.094 2316 I CA -2.251 59.164 61.300 0.192 0.000 1.295 2316 I CB 0.053 38.181 38.000 0.213 0.000 1.443 2316 I HN 0.229 nan 8.210 nan 0.000 0.607 2317 P HA 0.051 nan 4.420 nan 0.000 0.265 2317 P C -0.677 176.610 177.300 -0.022 0.000 1.193 2317 P CA 0.624 63.753 63.100 0.048 0.000 0.765 2317 P CB 0.225 31.966 31.700 0.069 0.000 0.823 2318 D N -1.127 119.178 120.400 -0.158 0.000 2.911 2318 D HA -0.148 4.494 4.640 0.003 0.000 0.199 2318 D C 0.189 175.897 176.300 -0.986 0.000 1.041 2318 D CA 1.331 55.085 54.000 -0.409 0.000 1.013 2318 D CB -1.415 39.252 40.800 -0.222 0.000 1.093 2318 D HN 0.444 nan 8.370 nan 0.000 0.431 2319 S N 1.143 116.432 115.700 -0.685 0.000 2.562 2319 S HA 0.502 4.974 4.470 0.003 0.000 0.275 2319 S C -2.339 171.909 174.600 -0.588 0.000 1.281 2319 S CA -0.984 56.841 58.200 -0.626 0.000 1.045 2319 S CB 1.605 64.816 63.200 0.019 0.000 0.962 2319 S HN -0.056 nan 8.310 nan 0.000 0.503 2320 P HA 0.307 nan 4.420 nan 0.000 0.276 2320 P C -1.164 175.887 177.300 -0.415 0.000 1.244 2320 P CA -0.422 62.493 63.100 -0.308 0.000 0.801 2320 P CB 0.297 31.911 31.700 -0.142 0.000 1.006 2321 F N -0.074 119.831 119.950 -0.074 0.000 2.420 2321 F HA 0.250 4.778 4.527 0.003 0.000 0.342 2321 F C 0.527 176.295 175.800 -0.054 0.000 1.113 2321 F CA -0.790 57.163 58.000 -0.078 0.000 1.059 2321 F CB 1.194 40.119 39.000 -0.125 0.000 1.128 2321 F HN -0.050 nan 8.300 nan 0.000 0.475 2322 V N 4.583 124.559 119.914 0.103 0.000 2.406 2322 V HA 0.346 4.468 4.120 0.003 0.000 0.272 2322 V C -0.236 175.925 176.094 0.111 0.000 1.043 2322 V CA -0.635 61.714 62.300 0.081 0.000 0.915 2322 V CB 1.073 32.919 31.823 0.038 0.000 0.988 2322 V HN 0.498 nan 8.190 nan 0.000 0.466 2323 V N 7.799 127.791 119.914 0.131 0.000 2.376 2323 V HA 0.384 4.506 4.120 0.003 0.000 0.287 2323 V C -2.284 173.911 176.094 0.169 0.000 1.015 2323 V CA -1.830 60.554 62.300 0.140 0.000 0.834 2323 V CB 1.924 33.839 31.823 0.154 0.000 1.001 2323 V HN 0.732 nan 8.190 nan 0.000 0.428 2324 P HA 0.278 nan 4.420 nan 0.000 0.281 2324 P C -0.763 176.618 177.300 0.136 0.000 1.252 2324 P CA -0.101 63.078 63.100 0.132 0.000 0.778 2324 P CB 1.533 33.283 31.700 0.083 0.000 0.895 2325 V N 3.386 123.409 119.914 0.182 0.000 2.384 2325 V HA 0.588 4.709 4.120 0.003 0.000 0.287 2325 V C 0.574 176.734 176.094 0.110 0.000 1.020 2325 V CA -0.726 61.653 62.300 0.133 0.000 0.850 2325 V CB 1.191 33.085 31.823 0.120 0.000 0.987 2325 V HN 0.714 nan 8.190 nan 0.000 0.436 2326 A N 3.661 126.518 122.820 0.062 0.000 2.282 2326 A HA 0.755 5.077 4.320 0.003 0.000 0.319 2326 A C 0.468 178.076 177.584 0.039 0.000 1.121 2326 A CA -0.428 51.638 52.037 0.049 0.000 0.836 2326 A CB 0.780 19.800 19.000 0.032 0.000 1.146 2326 A HN 0.723 nan 8.150 nan 0.000 0.494 2327 S N 2.267 117.989 115.700 0.036 0.000 2.558 2327 S HA 0.277 4.749 4.470 0.003 0.000 0.288 2327 S C -2.143 172.466 174.600 0.015 0.000 1.318 2327 S CA -0.385 57.831 58.200 0.027 0.000 1.056 2327 S CB -0.166 63.049 63.200 0.025 0.000 0.853 2327 S HN 0.622 nan 8.310 nan 0.000 0.505 2328 P HA 0.125 nan 4.420 nan 0.000 0.268 2328 P C -0.184 177.117 177.300 0.002 0.000 1.204 2328 P CA -0.063 63.038 63.100 0.000 0.000 0.768 2328 P CB 0.552 32.250 31.700 -0.003 0.000 0.842 2329 S N 0.000 115.699 115.700 -0.001 0.000 2.498 2329 S HA 0.000 4.472 4.470 0.003 0.000 0.327 2329 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2329 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2329 S HN 0.000 nan 8.310 nan 0.000 0.517