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 1by4_1_D DATA FIRST_RESID 2229 DATA SEQUENCE SFTKHICAIC GDRSSGKHYG VYSCEGCKGF FKRTVRKDLT YTCRDNKDCL DATA SEQUENCE IDKRQRNRCQ YCRYQKCLAM GMKREAVQEE 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 2229 S HA 0.000 nan 4.470 nan 0.000 0.327 2229 S C 0.000 174.622 174.600 0.037 0.000 1.055 2229 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2229 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2230 F N 3.270 123.190 119.950 -0.049 0.000 2.780 2230 F HA 0.430 4.957 4.527 0.000 0.000 0.299 2230 F C 0.266 176.030 175.800 -0.060 0.000 1.146 2230 F CA 1.065 59.038 58.000 -0.044 0.000 1.428 2230 F CB 0.533 39.513 39.000 -0.033 0.000 1.115 2230 F HN 0.079 nan 8.300 nan 0.000 0.583 2231 T N 2.988 117.552 114.554 0.017 0.000 2.781 2231 T HA 0.239 4.589 4.350 0.000 0.000 0.305 2231 T C 0.401 174.990 174.700 -0.184 0.000 1.001 2231 T CA -0.635 61.423 62.100 -0.070 0.000 0.950 2231 T CB 1.238 70.092 68.868 -0.022 0.000 0.955 2231 T HN 0.156 nan 8.240 nan 0.000 0.471 2232 K N 2.623 122.857 120.400 -0.276 0.000 3.533 2232 K HA 0.343 4.663 4.320 0.000 0.000 0.215 2232 K C -0.137 176.061 176.600 -0.670 0.000 1.143 2232 K CA -0.202 55.823 56.287 -0.437 0.000 1.479 2232 K CB 0.256 32.579 32.500 -0.296 0.000 2.075 2232 K HN 0.526 nan 8.250 nan 0.000 0.476 2233 H N -0.771 118.165 119.070 -0.224 0.000 2.946 2233 H HA 0.428 4.984 4.556 0.000 0.000 0.365 2233 H C -0.974 174.204 175.328 -0.251 0.000 1.197 2233 H CA -0.887 54.931 56.048 -0.384 0.000 1.131 2233 H CB 1.978 31.344 29.762 -0.660 0.000 1.849 2233 H HN 0.070 nan 8.280 nan 0.000 0.555 2234 I N 1.325 121.825 120.570 -0.117 0.000 2.406 2234 I HA 0.100 4.270 4.170 0.000 0.000 0.290 2234 I C 0.334 176.470 176.117 0.032 0.000 0.999 2234 I CA -0.696 60.580 61.300 -0.040 0.000 1.124 2234 I CB 1.198 39.172 38.000 -0.044 0.000 1.289 2234 I HN 0.682 nan 8.210 nan 0.000 0.441 2235 C N 5.807 125.140 119.300 0.055 0.000 2.437 2235 C HA 0.178 4.638 4.460 0.000 0.000 0.399 2235 C C 1.789 176.818 174.990 0.066 0.000 1.478 2235 C CA 0.129 59.197 59.018 0.083 0.000 1.538 2235 C CB -0.340 27.424 27.740 0.040 0.000 2.506 2235 C HN 0.949 nan 8.230 nan 0.000 0.603 2236 A N 5.478 128.352 122.820 0.089 0.000 2.206 2236 A HA 0.081 4.401 4.320 0.000 0.000 0.211 2236 A C 1.701 179.298 177.584 0.022 0.000 1.158 2236 A CA 1.401 53.472 52.037 0.058 0.000 0.761 2236 A CB -0.374 18.666 19.000 0.066 0.000 0.801 2236 A HN 0.966 nan 8.150 nan 0.000 0.473 2237 I N -2.752 117.826 120.570 0.015 0.000 2.927 2237 I HA 0.010 4.180 4.170 0.000 0.000 0.268 2237 I C 2.040 178.149 176.117 -0.013 0.000 1.153 2237 I CA 1.258 62.556 61.300 -0.003 0.000 1.459 2237 I CB -0.850 37.148 38.000 -0.002 0.000 1.149 2237 I HN 0.429 nan 8.210 nan 0.000 0.443 2238 C N 0.125 119.418 119.300 -0.012 0.000 3.403 2238 C HA 0.687 5.148 4.460 0.000 0.000 0.317 2238 C C 1.800 176.783 174.990 -0.013 0.000 1.346 2238 C CA 0.149 59.154 59.018 -0.022 0.000 1.743 2238 C CB -0.094 27.622 27.740 -0.039 0.000 2.308 2238 C HN 0.731 nan 8.230 nan 0.000 0.675 2239 G N 1.386 110.184 108.800 -0.003 0.000 2.179 2239 G HA2 -0.227 3.734 3.960 0.000 0.000 0.260 2239 G HA3 -0.227 3.734 3.960 0.000 0.000 0.260 2239 G C -0.189 174.708 174.900 -0.005 0.000 0.977 2239 G CA 0.668 45.767 45.100 -0.002 0.000 0.641 2239 G HN 0.711 nan 8.290 nan 0.000 0.533 2240 D N 0.066 120.461 120.400 -0.009 0.000 2.352 2240 D HA 0.310 4.950 4.640 0.000 0.000 0.238 2240 D C 1.051 177.338 176.300 -0.022 0.000 1.286 2240 D CA -0.292 53.700 54.000 -0.014 0.000 0.923 2240 D CB 0.301 41.090 40.800 -0.019 0.000 1.146 2240 D HN 0.258 nan 8.370 nan 0.000 0.471 2241 R N 0.076 120.550 120.500 -0.043 0.000 2.582 2241 R HA 0.320 4.660 4.340 0.000 0.000 0.271 2241 R C -0.561 175.713 176.300 -0.042 0.000 1.078 2241 R CA -0.193 55.859 56.100 -0.079 0.000 1.127 2241 R CB 0.953 31.147 30.300 -0.177 0.000 1.038 2241 R HN 0.356 nan 8.270 nan 0.000 0.500 2242 S N 0.134 115.824 115.700 -0.017 0.000 2.538 2242 S HA 0.130 4.600 4.470 0.000 0.000 0.288 2242 S C 0.641 175.326 174.600 0.142 0.000 1.108 2242 S CA -0.560 57.692 58.200 0.087 0.000 0.971 2242 S CB 1.963 65.257 63.200 0.157 0.000 1.041 2242 S HN 0.601 nan 8.310 nan 0.000 0.483 2243 S N 3.013 118.839 115.700 0.210 0.000 2.387 2243 S HA 0.401 4.871 4.470 0.000 0.000 0.226 2243 S C 0.937 175.704 174.600 0.277 0.000 1.026 2243 S CA 1.270 59.594 58.200 0.206 0.000 0.972 2243 S CB -0.479 62.844 63.200 0.205 0.000 0.814 2243 S HN 1.292 nan 8.310 nan 0.000 0.477 2244 G N -0.159 108.804 108.800 0.273 0.000 2.336 2244 G HA2 0.269 4.229 3.960 0.000 0.000 0.286 2244 G HA3 0.269 4.229 3.960 0.000 0.000 0.286 2244 G C -1.841 172.989 174.900 -0.117 0.000 1.269 2244 G CA -1.005 44.160 45.100 0.108 0.000 0.873 2244 G HN 0.216 nan 8.290 nan 0.000 0.494 2245 K N -0.760 119.351 120.400 -0.482 0.000 2.202 2245 K HA 0.525 4.846 4.320 0.000 0.000 0.264 2245 K C 0.112 176.302 176.600 -0.683 0.000 1.010 2245 K CA -0.072 55.873 56.287 -0.571 0.000 0.940 2245 K CB 0.900 33.007 32.500 -0.655 0.000 0.983 2245 K HN 0.629 nan 8.250 nan 0.000 0.475 2246 H N -0.365 118.529 119.070 -0.293 0.000 3.457 2246 H HA 0.168 4.724 4.556 0.000 0.000 0.255 2246 H C -0.825 174.051 175.328 -0.752 0.000 1.082 2246 H CA 0.159 55.945 56.048 -0.436 0.000 1.189 2246 H CB 0.674 30.222 29.762 -0.357 0.000 1.511 2246 H HN 0.452 nan 8.280 nan 0.000 0.527 2247 Y N -0.419 119.838 120.300 -0.072 0.000 3.007 2247 Y HA 0.365 4.915 4.550 0.000 0.000 0.243 2247 Y C 0.830 176.642 175.900 -0.148 0.000 0.892 2247 Y CA -0.241 57.809 58.100 -0.083 0.000 1.136 2247 Y CB 1.064 39.444 38.460 -0.132 0.000 1.205 2247 Y HN 0.254 nan 8.280 nan 0.000 0.618 2248 G N -0.117 108.631 108.800 -0.087 0.000 2.143 2248 G HA2 -0.181 3.779 3.960 0.000 0.000 0.249 2248 G HA3 -0.181 3.779 3.960 0.000 0.000 0.249 2248 G C -0.518 174.265 174.900 -0.195 0.000 0.981 2248 G CA 0.335 45.356 45.100 -0.132 0.000 0.665 2248 G HN 0.474 nan 8.290 nan 0.000 0.528 2249 V N -0.504 119.273 119.914 -0.228 0.000 3.048 2249 V HA 0.564 4.684 4.120 0.000 0.000 0.303 2249 V C -0.574 175.387 176.094 -0.221 0.000 1.214 2249 V CA -1.610 60.548 62.300 -0.237 0.000 0.984 2249 V CB 1.567 33.303 31.823 -0.144 0.000 1.054 2249 V HN 0.274 nan 8.190 nan 0.000 0.430 2250 Y N 3.360 123.615 120.300 -0.076 0.000 2.632 2250 Y HA 0.429 4.979 4.550 0.000 0.000 0.329 2250 Y C 0.905 176.823 175.900 0.029 0.000 1.174 2250 Y CA 0.561 58.637 58.100 -0.040 0.000 1.469 2250 Y CB 0.666 39.098 38.460 -0.046 0.000 1.242 2250 Y HN 0.674 nan 8.280 nan 0.000 0.540 2251 S N 1.342 117.222 115.700 0.301 0.000 2.535 2251 S HA 0.535 5.005 4.470 0.000 0.000 0.272 2251 S C -0.494 174.141 174.600 0.059 0.000 1.149 2251 S CA -1.397 56.895 58.200 0.154 0.000 0.888 2251 S CB 0.132 63.378 63.200 0.077 0.000 1.110 2251 S HN 0.912 nan 8.310 nan 0.000 0.463 2252 C N 0.976 120.269 119.300 -0.013 0.000 2.639 2252 C HA 0.535 4.995 4.460 0.000 0.000 0.360 2252 C C 1.934 176.816 174.990 -0.181 0.000 1.351 2252 C CA -0.074 58.904 59.018 -0.068 0.000 2.408 2252 C CB -0.568 27.150 27.740 -0.038 0.000 2.517 2252 C HN 1.060 nan 8.230 nan 0.000 0.696 2253 E N 0.809 120.913 120.200 -0.160 0.000 2.209 2253 E HA 0.031 4.381 4.350 0.000 0.000 0.196 2253 E C 2.233 178.799 176.600 -0.056 0.000 0.993 2253 E CA 1.859 58.168 56.400 -0.152 0.000 0.819 2253 E CB -0.476 29.178 29.700 -0.077 0.000 0.745 2253 E HN 0.975 nan 8.360 nan 0.000 0.477 2254 G N -0.704 108.080 108.800 -0.028 0.000 2.394 2254 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 2254 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 2254 G C 1.571 176.514 174.900 0.072 0.000 1.165 2254 G CA 0.905 46.014 45.100 0.015 0.000 0.784 2254 G HN 0.374 nan 8.290 nan 0.000 0.535 2255 C N 0.138 119.471 119.300 0.056 0.000 2.563 2255 C HA 0.257 4.717 4.460 0.000 0.000 0.268 2255 C C 2.534 177.676 174.990 0.254 0.000 1.365 2255 C CA 0.346 59.460 59.018 0.161 0.000 1.754 2255 C CB -0.255 27.537 27.740 0.086 0.000 1.932 2255 C HN 0.556 nan 8.230 nan 0.000 0.536 2256 K N 1.730 122.199 120.400 0.115 0.000 2.007 2256 K HA -0.051 4.269 4.320 0.000 0.000 0.206 2256 K C 2.142 178.943 176.600 0.335 0.000 1.047 2256 K CA 1.872 58.249 56.287 0.150 0.000 0.937 2256 K CB -0.619 31.738 32.500 -0.239 0.000 0.718 2256 K HN 0.415 nan 8.250 nan 0.000 0.438 2257 G N 1.034 109.968 108.800 0.224 0.000 2.421 2257 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 2257 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 2257 G C 1.413 176.486 174.900 0.287 0.000 1.171 2257 G CA 0.744 45.986 45.100 0.236 0.000 0.775 2257 G HN 0.431 nan 8.290 nan 0.000 0.543 2258 F N 0.749 120.799 119.950 0.168 0.000 2.027 2258 F HA -0.194 4.333 4.527 0.000 0.000 0.297 2258 F C 2.263 178.219 175.800 0.259 0.000 1.129 2258 F CA 2.305 60.413 58.000 0.180 0.000 1.195 2258 F CB -0.445 38.651 39.000 0.159 0.000 0.960 2258 F HN 0.139 nan 8.300 nan 0.000 0.485 2259 F N 1.411 121.445 119.950 0.141 0.000 2.120 2259 F HA -0.260 4.267 4.527 0.000 0.000 0.300 2259 F C 2.535 178.277 175.800 -0.097 0.000 1.095 2259 F CA 2.324 60.349 58.000 0.043 0.000 1.249 2259 F CB -0.624 38.505 39.000 0.216 0.000 0.995 2259 F HN -0.046 nan 8.300 nan 0.000 0.480 2260 K N 0.173 120.676 120.400 0.172 0.000 2.001 2260 K HA -0.237 4.083 4.320 0.000 0.000 0.214 2260 K C 2.328 178.847 176.600 -0.134 0.000 1.050 2260 K CA 1.932 58.208 56.287 -0.018 0.000 0.934 2260 K CB -0.271 32.339 32.500 0.182 0.000 0.718 2260 K HN 0.263 nan 8.250 nan 0.000 0.443 2261 R N -0.356 120.096 120.500 -0.079 0.000 2.127 2261 R HA -0.094 4.246 4.340 0.000 0.000 0.238 2261 R C 2.256 178.407 176.300 -0.249 0.000 1.134 2261 R CA 1.766 57.795 56.100 -0.119 0.000 0.975 2261 R CB -0.282 29.994 30.300 -0.039 0.000 0.865 2261 R HN 0.287 nan 8.270 nan 0.000 0.447 2262 T N 0.292 114.602 114.554 -0.406 0.000 2.857 2262 T HA -0.050 4.300 4.350 0.000 0.000 0.266 2262 T C 1.962 176.322 174.700 -0.565 0.000 1.048 2262 T CA 0.880 62.638 62.100 -0.570 0.000 1.139 2262 T CB -0.048 68.307 68.868 -0.854 0.000 0.874 2262 T HN -0.019 nan 8.240 nan 0.000 0.455 2263 V N 1.746 121.319 119.914 -0.569 0.000 2.244 2263 V HA -0.120 4.000 4.120 0.000 0.000 0.244 2263 V C 2.633 178.536 176.094 -0.318 0.000 1.042 2263 V CA 1.520 63.527 62.300 -0.489 0.000 1.006 2263 V CB -0.434 31.048 31.823 -0.568 0.000 0.641 2263 V HN 0.360 nan 8.190 nan 0.000 0.446 2264 R N 0.107 120.452 120.500 -0.258 0.000 2.200 2264 R HA -0.117 4.223 4.340 0.000 0.000 0.234 2264 R C 1.627 177.830 176.300 -0.160 0.000 1.127 2264 R CA 0.951 56.949 56.100 -0.171 0.000 0.989 2264 R CB -0.188 30.039 30.300 -0.123 0.000 0.869 2264 R HN 0.452 nan 8.270 nan 0.000 0.459 2265 K N 0.210 120.488 120.400 -0.203 0.000 2.438 2265 K HA 0.044 4.364 4.320 0.000 0.000 0.205 2265 K C -0.705 175.757 176.600 -0.229 0.000 1.033 2265 K CA 0.003 56.178 56.287 -0.186 0.000 1.089 2265 K CB 0.754 33.154 32.500 -0.168 0.000 0.857 2265 K HN 0.042 nan 8.250 nan 0.000 0.522 2266 D N 1.473 121.710 120.400 -0.271 0.000 2.782 2266 D HA -0.202 4.438 4.640 0.000 0.000 0.231 2266 D C -0.631 175.455 176.300 -0.357 0.000 1.163 2266 D CA 0.593 54.419 54.000 -0.289 0.000 0.680 2266 D CB -1.345 39.337 40.800 -0.197 0.000 1.062 2266 D HN 0.255 nan 8.370 nan 0.000 0.425 2267 L N 0.481 121.422 121.223 -0.471 0.000 2.513 2267 L HA 0.132 4.472 4.340 0.000 0.000 0.272 2267 L C 0.863 177.234 176.870 -0.832 0.000 1.187 2267 L CA 0.630 55.096 54.840 -0.625 0.000 0.895 2267 L CB 0.365 41.997 42.059 -0.712 0.000 1.147 2267 L HN 0.007 nan 8.230 nan 0.000 0.483 2268 T N 2.683 116.856 114.554 -0.635 0.000 2.824 2268 T HA 0.570 4.920 4.350 0.000 0.000 0.280 2268 T C -0.622 173.860 174.700 -0.363 0.000 0.995 2268 T CA -0.380 61.455 62.100 -0.441 0.000 1.009 2268 T CB 0.875 69.623 68.868 -0.200 0.000 0.955 2268 T HN 0.241 nan 8.240 nan 0.000 0.452 2269 Y N 0.224 120.570 120.300 0.076 0.000 2.693 2269 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 2269 Y C 0.523 176.489 175.900 0.111 0.000 1.092 2269 Y CA -1.194 56.987 58.100 0.135 0.000 1.131 2269 Y CB 2.337 40.945 38.460 0.246 0.000 1.318 2269 Y HN 0.484 nan 8.280 nan 0.000 0.510 2270 T N 0.031 114.727 114.554 0.237 0.000 2.993 2270 T HA 0.177 4.527 4.350 0.000 0.000 0.312 2270 T C -1.545 173.125 174.700 -0.050 0.000 1.115 2270 T CA -0.650 61.404 62.100 -0.076 0.000 1.027 2270 T CB 1.203 70.039 68.868 -0.053 0.000 1.116 2270 T HN 0.780 nan 8.240 nan 0.000 0.464 2271 C N 4.096 123.225 119.300 -0.286 0.000 2.566 2271 C HA 0.280 4.740 4.460 0.000 0.000 0.393 2271 C C 1.730 176.704 174.990 -0.026 0.000 1.309 2271 C CA -0.492 58.513 59.018 -0.022 0.000 1.801 2271 C CB -0.707 27.055 27.740 0.037 0.000 2.493 2271 C HN 0.792 nan 8.230 nan 0.000 0.575 2272 R N 3.488 124.002 120.500 0.023 0.000 2.323 2272 R HA 0.100 4.440 4.340 0.000 0.000 0.198 2272 R C 0.205 176.513 176.300 0.013 0.000 0.988 2272 R CA 0.643 56.751 56.100 0.012 0.000 1.041 2272 R CB -0.306 30.007 30.300 0.021 0.000 0.926 2272 R HN 0.774 nan 8.270 nan 0.000 0.476 2273 D N -0.674 119.740 120.400 0.025 0.000 3.535 2273 D HA 0.160 4.800 4.640 0.000 0.000 0.189 2273 D C 0.446 176.762 176.300 0.026 0.000 1.133 2273 D CA -0.284 53.732 54.000 0.027 0.000 1.280 2273 D CB 0.275 41.098 40.800 0.039 0.000 1.013 2273 D HN -0.087 nan 8.370 nan 0.000 0.328 2274 N N -0.386 118.341 118.700 0.046 0.000 2.761 2274 N HA 0.251 4.991 4.740 0.000 0.000 0.246 2274 N C 0.503 176.071 175.510 0.096 0.000 1.512 2274 N CA -0.365 52.716 53.050 0.051 0.000 0.949 2274 N CB -0.188 38.323 38.487 0.040 0.000 1.818 2274 N HN -0.012 nan 8.380 nan 0.000 0.380 2275 K N 0.506 120.958 120.400 0.086 0.000 2.051 2275 K HA -0.061 4.259 4.320 0.000 0.000 0.206 2275 K C -0.326 176.342 176.600 0.113 0.000 0.966 2275 K CA 0.713 57.061 56.287 0.102 0.000 1.004 2275 K CB -0.698 31.842 32.500 0.065 0.000 1.081 2275 K HN 0.382 nan 8.250 nan 0.000 0.574 2276 D N 1.138 121.580 120.400 0.071 0.000 2.468 2276 D HA 0.129 4.769 4.640 0.000 0.000 0.218 2276 D C -0.781 175.546 176.300 0.044 0.000 1.155 2276 D CA -0.280 53.752 54.000 0.053 0.000 0.924 2276 D CB -0.274 40.543 40.800 0.028 0.000 1.029 2276 D HN 0.211 nan 8.370 nan 0.000 0.515 2277 C N 3.438 122.772 119.300 0.057 0.000 2.611 2277 C HA 0.057 4.517 4.460 0.000 0.000 0.416 2277 C C 0.771 175.771 174.990 0.017 0.000 1.366 2277 C CA -0.814 58.228 59.018 0.040 0.000 1.761 2277 C CB -0.597 27.173 27.740 0.050 0.000 2.619 2277 C HN 0.536 nan 8.230 nan 0.000 0.606 2278 L N 6.398 127.626 121.223 0.009 0.000 2.584 2278 L HA 0.256 4.596 4.340 0.000 0.000 0.272 2278 L C -0.228 176.633 176.870 -0.014 0.000 1.195 2278 L CA 1.053 55.892 54.840 -0.002 0.000 0.920 2278 L CB -0.136 41.922 42.059 -0.002 0.000 1.173 2278 L HN 0.447 nan 8.230 nan 0.000 0.489 2279 I N 5.342 125.900 120.570 -0.020 0.000 2.390 2279 I HA 0.355 4.525 4.170 0.000 0.000 0.283 2279 I C -0.679 175.419 176.117 -0.032 0.000 1.016 2279 I CA -0.456 60.822 61.300 -0.036 0.000 1.151 2279 I CB 0.820 38.792 38.000 -0.046 0.000 1.293 2279 I HN 0.721 nan 8.210 nan 0.000 0.458 2280 D N 4.241 124.621 120.400 -0.034 0.000 2.552 2280 D HA 0.238 4.878 4.640 0.000 0.000 0.239 2280 D C 0.728 177.008 176.300 -0.033 0.000 1.139 2280 D CA -0.871 53.113 54.000 -0.027 0.000 0.914 2280 D CB 1.587 42.377 40.800 -0.017 0.000 1.461 2280 D HN 0.287 nan 8.370 nan 0.000 0.462 2281 K N -0.483 119.902 120.400 -0.025 0.000 2.228 2281 K HA -0.234 4.086 4.320 0.000 0.000 0.205 2281 K C 1.143 177.726 176.600 -0.028 0.000 1.045 2281 K CA 1.329 57.601 56.287 -0.026 0.000 0.931 2281 K CB 0.109 32.601 32.500 -0.013 0.000 0.727 2281 K HN 0.215 nan 8.250 nan 0.000 0.458 2282 R N 0.017 120.503 120.500 -0.023 0.000 2.156 2282 R HA 0.129 4.469 4.340 0.000 0.000 0.207 2282 R C 1.550 177.832 176.300 -0.029 0.000 1.040 2282 R CA 0.928 57.015 56.100 -0.021 0.000 1.013 2282 R CB 0.156 30.448 30.300 -0.013 0.000 0.931 2282 R HN 0.284 nan 8.270 nan 0.000 0.465 2283 Q N 0.180 119.960 119.800 -0.033 0.000 2.282 2283 Q HA 0.088 4.428 4.340 0.000 0.000 0.206 2283 Q C 1.396 177.359 176.000 -0.061 0.000 0.878 2283 Q CA -0.152 55.628 55.803 -0.038 0.000 0.944 2283 Q CB 0.689 29.411 28.738 -0.027 0.000 1.100 2283 Q HN 0.279 nan 8.270 nan 0.000 0.509 2284 R N 0.468 120.919 120.500 -0.081 0.000 2.082 2284 R HA -0.109 4.231 4.340 0.000 0.000 0.234 2284 R C 1.076 177.268 176.300 -0.181 0.000 1.136 2284 R CA 1.453 57.474 56.100 -0.132 0.000 0.935 2284 R CB -0.628 29.581 30.300 -0.152 0.000 0.842 2284 R HN 0.102 nan 8.270 nan 0.000 0.430 2285 N N 0.692 119.291 118.700 -0.168 0.000 2.635 2285 N HA -0.103 4.637 4.740 0.000 0.000 0.191 2285 N C 1.529 176.970 175.510 -0.115 0.000 1.155 2285 N CA 0.606 53.554 53.050 -0.171 0.000 0.927 2285 N CB -0.224 38.194 38.487 -0.114 0.000 0.976 2285 N HN 0.237 nan 8.380 nan 0.000 0.448 2286 R N 0.384 120.831 120.500 -0.088 0.000 2.080 2286 R HA -0.027 4.313 4.340 0.000 0.000 0.236 2286 R C 0.589 176.863 176.300 -0.042 0.000 1.137 2286 R CA 1.008 57.078 56.100 -0.050 0.000 0.943 2286 R CB -0.360 29.919 30.300 -0.035 0.000 0.846 2286 R HN 0.250 nan 8.270 nan 0.000 0.431 2287 C N 0.781 120.051 119.300 -0.051 0.000 2.534 2287 C HA 0.313 4.773 4.460 0.000 0.000 0.309 2287 C C 1.029 175.990 174.990 -0.049 0.000 1.072 2287 C CA -0.992 58.017 59.018 -0.014 0.000 1.441 2287 C CB 0.599 28.367 27.740 0.046 0.000 1.906 2287 C HN 0.520 nan 8.230 nan 0.000 0.429 2288 Q N 1.974 121.693 119.800 -0.134 0.000 2.242 2288 Q HA -0.259 4.081 4.340 0.000 0.000 0.211 2288 Q C 1.273 177.167 176.000 -0.176 0.000 0.992 2288 Q CA 2.249 57.848 55.803 -0.340 0.000 0.889 2288 Q CB -0.223 28.066 28.738 -0.748 0.000 0.913 2288 Q HN 1.005 nan 8.270 nan 0.000 0.422 2289 Y N 0.236 120.522 120.300 -0.023 0.000 2.130 2289 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 2289 Y C 2.417 178.447 175.900 0.217 0.000 1.124 2289 Y CA 1.255 59.485 58.100 0.216 0.000 1.118 2289 Y CB -0.661 37.911 38.460 0.188 0.000 0.994 2289 Y HN 0.085 nan 8.280 nan 0.000 0.497 2290 C N 1.167 120.440 119.300 -0.045 0.000 2.432 2290 C HA -0.077 4.383 4.460 0.000 0.000 0.280 2290 C C 2.825 177.764 174.990 -0.084 0.000 1.353 2290 C CA 1.206 60.139 59.018 -0.142 0.000 1.766 2290 C CB -1.379 26.380 27.740 0.032 0.000 1.924 2290 C HN 0.577 nan 8.230 nan 0.000 0.509 2291 R N -0.379 120.110 120.500 -0.019 0.000 2.062 2291 R HA -0.165 4.175 4.340 0.000 0.000 0.231 2291 R C 2.300 178.734 176.300 0.224 0.000 1.136 2291 R CA 1.828 57.926 56.100 -0.003 0.000 0.948 2291 R CB -0.614 29.532 30.300 -0.258 0.000 0.845 2291 R HN 0.593 nan 8.270 nan 0.000 0.430 2292 Y N 1.311 121.814 120.300 0.339 0.000 2.242 2292 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 2292 Y C 2.190 178.179 175.900 0.148 0.000 1.137 2292 Y CA 1.415 59.749 58.100 0.391 0.000 1.181 2292 Y CB 0.004 38.686 38.460 0.371 0.000 0.989 2292 Y HN 0.135 nan 8.280 nan 0.000 0.527 2293 Q N 0.605 120.330 119.800 -0.125 0.000 2.170 2293 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 2293 Q C 2.087 177.981 176.000 -0.176 0.000 0.976 2293 Q CA 1.408 57.059 55.803 -0.253 0.000 0.858 2293 Q CB -0.249 28.262 28.738 -0.378 0.000 0.907 2293 Q HN 0.487 nan 8.270 nan 0.000 0.433 2294 K N -0.516 119.818 120.400 -0.109 0.000 2.243 2294 K HA 0.003 4.323 4.320 0.000 0.000 0.201 2294 K C 2.085 178.645 176.600 -0.066 0.000 1.051 2294 K CA 0.252 56.498 56.287 -0.069 0.000 0.970 2294 K CB 0.120 32.594 32.500 -0.042 0.000 0.755 2294 K HN 0.159 nan 8.250 nan 0.000 0.465 2295 C N 0.789 120.058 119.300 -0.052 0.000 2.429 2295 C HA -0.080 4.380 4.460 0.000 0.000 0.277 2295 C C 2.353 177.249 174.990 -0.157 0.000 1.262 2295 C CA 0.784 59.766 59.018 -0.060 0.000 1.733 2295 C CB -0.661 27.155 27.740 0.127 0.000 2.010 2295 C HN 0.407 nan 8.230 nan 0.000 0.483 2296 L N 0.451 121.560 121.223 -0.190 0.000 2.270 2296 L HA 0.090 4.430 4.340 0.000 0.000 0.210 2296 L C 2.701 179.513 176.870 -0.097 0.000 1.104 2296 L CA 1.113 55.869 54.840 -0.139 0.000 0.804 2296 L CB -0.745 41.211 42.059 -0.171 0.000 0.937 2296 L HN 0.213 nan 8.230 nan 0.000 0.450 2297 A N -0.424 122.339 122.820 -0.095 0.000 2.121 2297 A HA -0.131 4.189 4.320 0.000 0.000 0.218 2297 A C 2.174 179.729 177.584 -0.049 0.000 1.154 2297 A CA 1.389 53.390 52.037 -0.060 0.000 0.679 2297 A CB -0.275 18.693 19.000 -0.053 0.000 0.795 2297 A HN 0.290 nan 8.150 nan 0.000 0.458 2298 M N -2.157 117.407 119.600 -0.060 0.000 2.486 2298 M HA 0.234 4.714 4.480 0.000 0.000 0.264 2298 M C 1.354 177.618 176.300 -0.060 0.000 1.125 2298 M CA 0.746 56.016 55.300 -0.050 0.000 1.144 2298 M CB 0.279 32.850 32.600 -0.048 0.000 1.353 2298 M HN 0.704 nan 8.290 nan 0.000 0.466 2299 G N -0.796 107.958 108.800 -0.078 0.000 2.200 2299 G HA2 -0.119 3.841 3.960 0.000 0.000 0.145 2299 G HA3 -0.119 3.841 3.960 0.000 0.000 0.145 2299 G C 0.158 174.998 174.900 -0.100 0.000 1.021 2299 G CA -0.429 44.628 45.100 -0.073 0.000 0.720 2299 G HN 0.281 nan 8.290 nan 0.000 0.494 2300 M N 0.556 120.049 119.600 -0.177 0.000 2.252 2300 M HA 0.227 4.707 4.480 0.000 0.000 0.333 2300 M C 0.463 176.713 176.300 -0.084 0.000 1.111 2300 M CA 0.829 55.948 55.300 -0.301 0.000 1.140 2300 M CB 0.472 32.513 32.600 -0.932 0.000 1.538 2300 M HN 0.020 nan 8.290 nan 0.000 0.448 2301 K N 2.299 122.716 120.400 0.028 0.000 2.292 2301 K HA 0.244 4.564 4.320 0.000 0.000 0.270 2301 K C 0.460 177.236 176.600 0.293 0.000 1.062 2301 K CA -0.477 55.901 56.287 0.151 0.000 0.916 2301 K CB 1.165 33.728 32.500 0.105 0.000 1.166 2301 K HN 0.439 nan 8.250 nan 0.000 0.458 2302 R N 1.607 122.290 120.500 0.305 0.000 2.105 2302 R HA -0.203 4.138 4.340 0.000 0.000 0.239 2302 R C 1.218 177.562 176.300 0.073 0.000 1.135 2302 R CA 1.636 57.844 56.100 0.181 0.000 0.967 2302 R CB -0.309 30.037 30.300 0.076 0.000 0.861 2302 R HN 0.664 nan 8.270 nan 0.000 0.442 2303 E N 0.552 120.802 120.200 0.083 0.000 2.160 2303 E HA -0.173 4.177 4.350 0.000 0.000 0.195 2303 E C 1.676 178.321 176.600 0.074 0.000 0.991 2303 E CA 1.294 57.728 56.400 0.056 0.000 0.810 2303 E CB -0.276 29.455 29.700 0.051 0.000 0.742 2303 E HN 0.408 nan 8.360 nan 0.000 0.466 2304 A N 1.340 124.242 122.820 0.136 0.000 2.235 2304 A HA 0.088 4.408 4.320 0.000 0.000 0.208 2304 A C 0.916 178.639 177.584 0.232 0.000 1.172 2304 A CA 0.070 52.240 52.037 0.220 0.000 0.786 2304 A CB -0.014 19.212 19.000 0.377 0.000 0.804 2304 A HN 0.077 nan 8.150 nan 0.000 0.479 2305 V N 0.878 120.813 119.914 0.035 0.000 2.607 2305 V HA 0.222 4.342 4.120 0.000 0.000 0.289 2305 V C 0.230 176.338 176.094 0.022 0.000 1.053 2305 V CA -0.342 61.936 62.300 -0.037 0.000 0.996 2305 V CB 1.155 32.819 31.823 -0.264 0.000 0.995 2305 V HN 0.657 nan 8.190 nan 0.000 0.476 2306 Q N 2.125 121.959 119.800 0.055 0.000 2.990 2306 Q HA 0.570 4.910 4.340 0.000 0.000 0.255 2306 Q C 0.375 176.384 176.000 0.015 0.000 1.040 2306 Q CA -0.639 55.186 55.803 0.036 0.000 0.897 2306 Q CB 1.671 30.443 28.738 0.056 0.000 1.429 2306 Q HN 0.774 nan 8.270 nan 0.000 0.497 2307 E N -0.219 119.988 120.200 0.012 0.000 3.001 2307 E HA -0.004 4.346 4.350 0.000 0.000 0.211 2307 E C -0.556 176.047 176.600 0.005 0.000 1.026 2307 E CA 0.184 56.585 56.400 0.001 0.000 1.614 2307 E CB 0.421 30.111 29.700 -0.016 0.000 1.672 2307 E HN 0.524 nan 8.360 nan 0.000 0.869 2308 E N 0.000 120.204 120.200 0.006 0.000 2.725 2308 E HA 0.000 4.350 4.350 0.000 0.000 0.291 2308 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2308 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2308 E HN 0.000 nan 8.360 nan 0.000 0.440