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 2jf1_1_A DATA FIRST_RESID 2237 DATA SEQUENCE GAHKVRAGGP GLERAEAGVP AEFSIWTREA GAGGLAIAVE GPSKAEISFE DATA SEQUENCE XXXXXSCGVA YVVQEPGDYE VSVKFNEEHI PDSPFVVPVA SP 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 2237 G HA2 0.000 nan 3.960 nan 0.000 0.244 2237 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 2237 G C 0.000 174.776 174.900 -0.206 0.000 0.946 2237 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2238 A N 0.441 123.295 122.820 0.056 0.000 1.972 2238 A HA -0.053 4.260 4.320 -0.012 0.000 0.219 2238 A C 1.730 179.314 177.584 -0.001 0.000 1.169 2238 A CA 2.170 54.236 52.037 0.048 0.000 0.635 2238 A CB -0.600 18.558 19.000 0.263 0.000 0.810 2238 A HN 0.585 nan 8.150 nan 0.000 0.446 2239 H N -0.471 118.588 119.070 -0.019 0.000 2.521 2239 H HA 0.040 4.589 4.556 -0.011 0.000 0.286 2239 H C 1.682 176.989 175.328 -0.035 0.000 1.034 2239 H CA 1.575 57.617 56.048 -0.011 0.000 1.278 2239 H CB -0.003 29.760 29.762 0.002 0.000 1.386 2239 H HN 0.448 nan 8.280 nan 0.000 0.567 2240 K N -0.293 120.095 120.400 -0.021 0.000 2.418 2240 K HA 0.084 4.397 4.320 -0.012 0.000 0.195 2240 K C -0.303 176.244 176.600 -0.089 0.000 1.035 2240 K CA 0.060 56.316 56.287 -0.052 0.000 1.003 2240 K CB 0.861 33.320 32.500 -0.067 0.000 0.793 2240 K HN 0.038 nan 8.250 nan 0.000 0.494 2241 V N 2.409 122.237 119.914 -0.143 0.000 2.465 2241 V HA 0.242 4.355 4.120 -0.012 0.000 0.279 2241 V C 0.129 176.236 176.094 0.022 0.000 1.045 2241 V CA -0.558 61.713 62.300 -0.048 0.000 0.938 2241 V CB 1.252 33.037 31.823 -0.064 0.000 0.986 2241 V HN 0.171 nan 8.190 nan 0.000 0.467 2242 R N 2.744 123.310 120.500 0.109 0.000 2.807 2242 R HA 0.894 5.227 4.340 -0.012 0.000 0.276 2242 R C -0.855 175.559 176.300 0.190 0.000 0.979 2242 R CA -0.727 55.437 56.100 0.106 0.000 0.928 2242 R CB 2.461 32.774 30.300 0.021 0.000 1.191 2242 R HN 0.759 nan 8.270 nan 0.000 0.471 2243 A N 0.359 123.282 122.820 0.171 0.000 2.498 2243 A HA 0.897 5.210 4.320 -0.012 0.000 0.298 2243 A C -0.914 176.687 177.584 0.028 0.000 1.075 2243 A CA -0.640 51.490 52.037 0.154 0.000 0.714 2243 A CB 2.349 21.430 19.000 0.134 0.000 1.299 2243 A HN 0.778 nan 8.150 nan 0.000 0.407 2244 G N -1.027 107.808 108.800 0.059 0.000 2.703 2244 G HA2 0.887 4.840 3.960 -0.012 0.000 0.294 2244 G HA3 0.887 4.840 3.960 -0.012 0.000 0.294 2244 G C -0.392 174.540 174.900 0.054 0.000 1.451 2244 G CA 0.194 45.285 45.100 -0.017 0.000 0.869 2244 G HN 2.323 nan 8.290 nan 0.000 0.516 2245 G N 0.230 109.029 108.800 -0.002 0.000 2.353 2245 G HA2 0.474 4.426 3.960 -0.012 0.000 0.308 2245 G HA3 0.474 4.426 3.960 -0.012 0.000 0.308 2245 G C -2.357 172.559 174.900 0.027 0.000 1.418 2245 G CA 0.181 45.318 45.100 0.061 0.000 0.966 2245 G HN 0.523 nan 8.290 nan 0.000 0.638 2246 P HA 0.028 nan 4.420 nan 0.000 0.220 2246 P C 1.832 179.149 177.300 0.028 0.000 1.148 2246 P CA 1.694 64.805 63.100 0.020 0.000 0.803 2246 P CB 0.007 31.714 31.700 0.011 0.000 0.782 2247 G N -0.526 108.324 108.800 0.084 0.000 2.744 2247 G HA2 -0.076 3.877 3.960 -0.012 0.000 0.211 2247 G HA3 -0.076 3.877 3.960 -0.012 0.000 0.211 2247 G C 1.205 176.197 174.900 0.153 0.000 1.143 2247 G CA 0.044 45.242 45.100 0.163 0.000 0.788 2247 G HN 0.261 nan 8.290 nan 0.000 0.534 2248 L N 0.055 121.215 121.223 -0.105 0.000 2.592 2248 L HA 0.257 4.590 4.340 -0.012 0.000 0.227 2248 L C 2.127 178.954 176.870 -0.071 0.000 1.127 2248 L CA 0.431 55.077 54.840 -0.323 0.000 0.884 2248 L CB 0.275 41.812 42.059 -0.870 0.000 1.065 2248 L HN 0.315 nan 8.230 nan 0.000 0.457 2249 E N 1.621 121.821 120.200 0.000 0.000 2.505 2249 E HA 0.062 4.405 4.350 -0.012 0.000 0.212 2249 E C 0.264 176.896 176.600 0.052 0.000 0.825 2249 E CA -0.088 56.336 56.400 0.040 0.000 1.333 2249 E CB 1.005 30.722 29.700 0.029 0.000 1.319 2249 E HN 0.483 nan 8.360 nan 0.000 0.658 2250 R N 0.037 120.567 120.500 0.048 0.000 2.710 2250 R HA 0.844 5.177 4.340 -0.012 0.000 0.270 2250 R C -1.120 175.197 176.300 0.028 0.000 1.021 2250 R CA -0.568 55.559 56.100 0.044 0.000 0.889 2250 R CB 1.637 31.952 30.300 0.025 0.000 1.243 2250 R HN 0.066 nan 8.270 nan 0.000 0.464 2251 A N 0.612 123.440 122.820 0.014 0.000 2.567 2251 A HA 0.708 5.021 4.320 -0.012 0.000 0.289 2251 A C -1.568 175.992 177.584 -0.040 0.000 1.177 2251 A CA -0.778 51.229 52.037 -0.050 0.000 0.694 2251 A CB 2.157 21.098 19.000 -0.098 0.000 1.292 2251 A HN 0.791 nan 8.150 nan 0.000 0.425 2252 E N -0.027 120.131 120.200 -0.071 0.000 2.256 2252 E HA 0.579 4.922 4.350 -0.012 0.000 0.268 2252 E C -0.400 176.164 176.600 -0.061 0.000 0.877 2252 E CA -0.787 55.586 56.400 -0.045 0.000 0.757 2252 E CB 1.954 31.629 29.700 -0.042 0.000 1.183 2252 E HN 1.137 nan 8.360 nan 0.000 0.418 2253 A N 2.423 125.225 122.820 -0.030 0.000 2.566 2253 A HA 0.391 4.704 4.320 -0.012 0.000 0.245 2253 A C 1.208 178.774 177.584 -0.029 0.000 1.056 2253 A CA 1.147 53.170 52.037 -0.023 0.000 0.757 2253 A CB -0.575 18.437 19.000 0.019 0.000 0.979 2253 A HN 1.072 nan 8.150 nan 0.000 0.508 2254 G N 1.061 109.837 108.800 -0.039 0.000 2.199 2254 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.254 2254 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.254 2254 G C 0.162 175.028 174.900 -0.057 0.000 0.982 2254 G CA 0.239 45.318 45.100 -0.036 0.000 0.632 2254 G HN 1.565 nan 8.290 nan 0.000 0.529 2255 V N 1.988 121.853 119.914 -0.082 0.000 2.417 2255 V HA 0.512 4.625 4.120 -0.012 0.000 0.291 2255 V C -1.904 174.096 176.094 -0.156 0.000 1.024 2255 V CA -1.820 60.421 62.300 -0.097 0.000 0.861 2255 V CB 1.802 33.575 31.823 -0.083 0.000 0.985 2255 V HN 0.091 nan 8.190 nan 0.000 0.436 2256 P HA 0.229 nan 4.420 nan 0.000 0.264 2256 P C -0.579 176.555 177.300 -0.277 0.000 1.193 2256 P CA 0.291 63.260 63.100 -0.219 0.000 0.763 2256 P CB 0.542 32.152 31.700 -0.150 0.000 0.810 2257 A N 3.553 126.078 122.820 -0.491 0.000 2.304 2257 A HA 0.514 4.826 4.320 -0.012 0.000 0.323 2257 A C -0.252 177.112 177.584 -0.367 0.000 1.195 2257 A CA -0.454 51.267 52.037 -0.527 0.000 0.826 2257 A CB 0.696 19.117 19.000 -0.965 0.000 1.184 2257 A HN 0.537 nan 8.150 nan 0.000 0.496 2258 E N 0.808 120.938 120.200 -0.116 0.000 2.293 2258 E HA 0.671 5.014 4.350 -0.012 0.000 0.270 2258 E C -1.319 175.362 176.600 0.136 0.000 0.879 2258 E CA -0.445 55.927 56.400 -0.047 0.000 0.756 2258 E CB 2.351 32.008 29.700 -0.072 0.000 1.208 2258 E HN 0.661 nan 8.360 nan 0.000 0.428 2259 F N -1.627 118.317 119.950 -0.010 0.000 2.686 2259 F HA 0.723 5.246 4.527 -0.007 0.000 0.311 2259 F C -0.937 174.872 175.800 0.016 0.000 1.128 2259 F CA -0.910 57.080 58.000 -0.016 0.000 0.946 2259 F CB 1.342 40.305 39.000 -0.062 0.000 1.336 2259 F HN 0.209 nan 8.300 nan 0.000 0.457 2260 S N 1.153 116.985 115.700 0.220 0.000 2.621 2260 S HA 0.784 5.247 4.470 -0.012 0.000 0.302 2260 S C -0.822 173.950 174.600 0.286 0.000 1.093 2260 S CA -0.735 57.557 58.200 0.153 0.000 1.017 2260 S CB 1.582 64.875 63.200 0.154 0.000 1.077 2260 S HN 0.547 nan 8.310 nan 0.000 0.517 2261 I N 1.528 122.235 120.570 0.228 0.000 2.436 2261 I HA 0.309 4.471 4.170 -0.012 0.000 0.289 2261 I C -0.941 175.325 176.117 0.248 0.000 1.010 2261 I CA -0.480 60.986 61.300 0.275 0.000 1.098 2261 I CB 1.363 39.530 38.000 0.277 0.000 1.266 2261 I HN 0.547 nan 8.210 nan 0.000 0.434 2262 W N 6.559 127.902 121.300 0.071 0.000 2.316 2262 W HA 0.226 4.884 4.660 -0.003 0.000 0.308 2262 W C 0.343 176.873 176.519 0.019 0.000 1.106 2262 W CA -0.313 57.053 57.345 0.036 0.000 1.262 2262 W CB 1.652 31.127 29.460 0.025 0.000 1.233 2262 W HN 0.705 nan 8.180 nan 0.000 0.447 2263 T N 1.492 115.964 114.554 -0.136 0.000 2.985 2263 T HA 0.107 4.450 4.350 -0.012 0.000 0.254 2263 T C 1.577 176.215 174.700 -0.104 0.000 1.021 2263 T CA -0.115 61.941 62.100 -0.073 0.000 0.957 2263 T CB 0.195 69.017 68.868 -0.077 0.000 1.047 2263 T HN 0.490 nan 8.240 nan 0.000 0.511 2264 R N 1.518 121.869 120.500 -0.248 0.000 2.103 2264 R HA -0.063 4.270 4.340 -0.012 0.000 0.242 2264 R C 1.905 178.225 176.300 0.033 0.000 1.142 2264 R CA 1.726 57.750 56.100 -0.127 0.000 0.960 2264 R CB -0.150 30.069 30.300 -0.135 0.000 0.858 2264 R HN 0.450 nan 8.270 nan 0.000 0.439 2265 E N -0.114 120.166 120.200 0.132 0.000 2.478 2265 E HA 0.119 4.462 4.350 -0.012 0.000 0.194 2265 E C 0.354 176.970 176.600 0.026 0.000 1.045 2265 E CA 0.204 56.665 56.400 0.101 0.000 0.868 2265 E CB 0.225 30.006 29.700 0.135 0.000 0.885 2265 E HN 0.235 nan 8.360 nan 0.000 0.505 2266 A N 1.274 124.086 122.820 -0.014 0.000 2.322 2266 A HA 0.582 4.895 4.320 -0.012 0.000 0.269 2266 A C 0.873 178.425 177.584 -0.052 0.000 1.094 2266 A CA 0.115 52.081 52.037 -0.119 0.000 0.807 2266 A CB 0.552 19.430 19.000 -0.204 0.000 1.047 2266 A HN 0.133 nan 8.150 nan 0.000 0.487 2267 G N -0.619 108.153 108.800 -0.047 0.000 2.508 2267 G HA2 0.553 4.506 3.960 -0.012 0.000 0.278 2267 G HA3 0.553 4.506 3.960 -0.012 0.000 0.278 2267 G C 0.324 175.358 174.900 0.224 0.000 1.389 2267 G CA 0.079 45.238 45.100 0.099 0.000 1.050 2267 G HN 1.442 nan 8.290 nan 0.000 0.522 2268 A N -1.766 121.186 122.820 0.221 0.000 2.316 2268 A HA 0.836 5.149 4.320 -0.012 0.000 0.284 2268 A C 0.533 178.250 177.584 0.221 0.000 1.115 2268 A CA 0.461 52.611 52.037 0.189 0.000 0.812 2268 A CB 0.736 19.787 19.000 0.085 0.000 1.064 2268 A HN 2.123 nan 8.150 nan 0.000 0.489 2269 G N -0.752 108.071 108.800 0.038 0.000 2.322 2269 G HA2 0.560 4.513 3.960 -0.012 0.000 0.295 2269 G HA3 0.560 4.513 3.960 -0.012 0.000 0.295 2269 G C -0.336 174.344 174.900 -0.367 0.000 1.369 2269 G CA -0.066 44.805 45.100 -0.383 0.000 0.821 2269 G HN 1.368 nan 8.290 nan 0.000 0.536 2270 G N -0.918 107.606 108.800 -0.460 0.000 2.353 2270 G HA2 0.609 4.562 3.960 -0.012 0.000 0.284 2270 G HA3 0.609 4.562 3.960 -0.012 0.000 0.284 2270 G C -0.886 173.866 174.900 -0.246 0.000 1.172 2270 G CA -0.267 44.673 45.100 -0.267 0.000 0.854 2270 G HN 0.957 nan 8.290 nan 0.000 0.485 2271 L N 2.915 124.108 121.223 -0.050 0.000 2.294 2271 L HA 0.755 5.088 4.340 -0.012 0.000 0.283 2271 L C 0.193 177.164 176.870 0.168 0.000 1.015 2271 L CA -0.651 54.254 54.840 0.109 0.000 0.831 2271 L CB 1.197 43.349 42.059 0.155 0.000 1.217 2271 L HN 0.618 nan 8.230 nan 0.000 0.420 2272 A N 5.711 128.628 122.820 0.161 0.000 2.318 2272 A HA 0.810 5.123 4.320 -0.012 0.000 0.324 2272 A C -0.934 176.763 177.584 0.187 0.000 1.170 2272 A CA -0.438 51.699 52.037 0.166 0.000 0.810 2272 A CB 0.690 19.736 19.000 0.077 0.000 1.198 2272 A HN 0.598 nan 8.150 nan 0.000 0.484 2273 I N 1.883 122.556 120.570 0.171 0.000 2.378 2273 I HA 0.591 4.754 4.170 -0.012 0.000 0.291 2273 I C 0.473 176.624 176.117 0.058 0.000 0.992 2273 I CA 0.293 61.669 61.300 0.126 0.000 1.154 2273 I CB 1.889 39.925 38.000 0.060 0.000 1.315 2273 I HN 0.729 nan 8.210 nan 0.000 0.448 2274 A N 5.792 128.648 122.820 0.060 0.000 2.401 2274 A HA 0.927 5.240 4.320 -0.012 0.000 0.310 2274 A C -1.183 176.401 177.584 -0.001 0.000 1.075 2274 A CA -0.617 51.438 52.037 0.030 0.000 0.746 2274 A CB 1.623 20.649 19.000 0.044 0.000 1.277 2274 A HN 0.383 nan 8.150 nan 0.000 0.425 2275 V N 1.357 121.261 119.914 -0.018 0.000 2.540 2275 V HA 0.539 4.652 4.120 -0.012 0.000 0.302 2275 V C -0.285 175.850 176.094 0.069 0.000 1.035 2275 V CA -0.428 61.858 62.300 -0.022 0.000 0.873 2275 V CB 1.558 33.311 31.823 -0.117 0.000 0.992 2275 V HN 0.962 nan 8.190 nan 0.000 0.428 2276 E N 2.697 122.956 120.200 0.100 0.000 2.218 2276 E HA 0.720 5.063 4.350 -0.012 0.000 0.263 2276 E C -0.141 176.476 176.600 0.027 0.000 0.879 2276 E CA -0.132 56.309 56.400 0.068 0.000 0.762 2276 E CB 1.895 31.617 29.700 0.036 0.000 1.166 2276 E HN 0.932 nan 8.360 nan 0.000 0.415 2277 G N 3.151 111.897 108.800 -0.090 0.000 2.428 2277 G HA2 0.171 4.123 3.960 -0.012 0.000 0.305 2277 G HA3 0.171 4.123 3.960 -0.012 0.000 0.305 2277 G C -2.294 172.351 174.900 -0.425 0.000 1.260 2277 G CA -0.690 44.106 45.100 -0.507 0.000 0.853 2277 G HN 0.403 nan 8.290 nan 0.000 0.480 2278 P HA 0.114 nan 4.420 nan 0.000 0.239 2278 P C 0.481 177.748 177.300 -0.055 0.000 1.184 2278 P CA 1.465 64.418 63.100 -0.245 0.000 0.760 2278 P CB 0.115 31.682 31.700 -0.222 0.000 0.884 2279 S N -2.442 113.293 115.700 0.058 0.000 2.643 2279 S HA 0.446 4.909 4.470 -0.012 0.000 0.270 2279 S C -0.783 173.943 174.600 0.210 0.000 1.166 2279 S CA -1.045 57.250 58.200 0.158 0.000 0.815 2279 S CB 1.852 65.173 63.200 0.202 0.000 1.139 2279 S HN -0.266 nan 8.310 nan 0.000 0.472 2280 K N 0.434 120.920 120.400 0.143 0.000 2.118 2280 K HA 0.728 5.041 4.320 -0.012 0.000 0.264 2280 K C -0.118 176.556 176.600 0.122 0.000 1.000 2280 K CA -0.298 56.060 56.287 0.118 0.000 0.929 2280 K CB 1.623 34.166 32.500 0.072 0.000 1.021 2280 K HN 0.848 nan 8.250 nan 0.000 0.463 2281 A N 2.460 125.341 122.820 0.102 0.000 2.337 2281 A HA 0.426 4.739 4.320 -0.012 0.000 0.331 2281 A C -0.855 176.766 177.584 0.062 0.000 1.137 2281 A CA -0.646 51.446 52.037 0.091 0.000 0.807 2281 A CB 0.746 19.799 19.000 0.089 0.000 1.250 2281 A HN 0.666 nan 8.150 nan 0.000 0.468 2282 E N 0.375 120.609 120.200 0.057 0.000 2.197 2282 E HA 0.582 4.925 4.350 -0.012 0.000 0.281 2282 E C -1.110 175.517 176.600 0.045 0.000 0.995 2282 E CA 0.172 56.592 56.400 0.033 0.000 0.808 2282 E CB 1.501 31.211 29.700 0.017 0.000 1.093 2282 E HN 0.493 nan 8.360 nan 0.000 0.394 2283 I N 1.816 122.389 120.570 0.004 0.000 2.478 2283 I HA 0.334 4.497 4.170 -0.012 0.000 0.287 2283 I C -0.665 175.377 176.117 -0.124 0.000 1.042 2283 I CA -0.600 60.675 61.300 -0.041 0.000 1.067 2283 I CB 2.001 39.949 38.000 -0.087 0.000 1.233 2283 I HN 0.318 nan 8.210 nan 0.000 0.431 2284 S N 4.569 120.173 115.700 -0.161 0.000 2.536 2284 S HA 0.669 5.132 4.470 -0.012 0.000 0.298 2284 S C -0.528 173.900 174.600 -0.287 0.000 1.083 2284 S CA -0.552 57.549 58.200 -0.164 0.000 0.995 2284 S CB 1.432 64.592 63.200 -0.066 0.000 1.058 2284 S HN 0.245 nan 8.310 nan 0.000 0.488 2285 F N 2.398 122.322 119.950 -0.044 0.000 2.375 2285 F HA 0.470 4.989 4.527 -0.014 0.000 0.313 2285 F C 1.252 177.014 175.800 -0.063 0.000 1.176 2285 F CA -0.278 57.683 58.000 -0.064 0.000 1.142 2285 F CB 0.706 39.679 39.000 -0.043 0.000 1.275 2285 F HN 0.627 nan 8.300 nan 0.000 0.544 2293 C N 2.035 121.313 119.300 -0.037 0.000 2.913 2293 C HA 1.067 5.520 4.460 -0.012 0.000 0.322 2293 C C 0.832 175.841 174.990 0.031 0.000 1.292 2293 C CA -0.034 58.986 59.018 0.003 0.000 1.649 2293 C CB 0.604 28.355 27.740 0.018 0.000 2.139 2293 C HN 1.335 nan 8.230 nan 0.000 0.475 2294 G N -0.121 108.692 108.800 0.021 0.000 2.417 2294 G HA2 0.675 4.628 3.960 -0.012 0.000 0.334 2294 G HA3 0.675 4.628 3.960 -0.012 0.000 0.334 2294 G C -1.399 173.430 174.900 -0.119 0.000 1.150 2294 G CA -0.582 44.481 45.100 -0.061 0.000 0.923 2294 G HN 1.120 nan 8.290 nan 0.000 0.485 2295 V N 0.152 119.825 119.914 -0.402 0.000 2.686 2295 V HA 0.763 4.876 4.120 -0.012 0.000 0.306 2295 V C -0.015 175.807 176.094 -0.452 0.000 1.065 2295 V CA -0.759 61.199 62.300 -0.571 0.000 0.894 2295 V CB 1.515 32.717 31.823 -1.035 0.000 1.004 2295 V HN 1.203 nan 8.190 nan 0.000 0.424 2296 A N 4.501 127.164 122.820 -0.262 0.000 2.355 2296 A HA 0.991 5.303 4.320 -0.012 0.000 0.317 2296 A C -1.292 176.254 177.584 -0.064 0.000 1.094 2296 A CA -0.547 51.388 52.037 -0.170 0.000 0.764 2296 A CB 1.459 20.375 19.000 -0.139 0.000 1.230 2296 A HN 1.354 nan 8.150 nan 0.000 0.448 2297 Y N -0.485 119.751 120.300 -0.106 0.000 2.562 2297 Y HA 0.783 5.325 4.550 -0.013 0.000 0.345 2297 Y C -1.266 174.590 175.900 -0.073 0.000 1.045 2297 Y CA -1.511 56.540 58.100 -0.082 0.000 1.028 2297 Y CB 1.332 39.764 38.460 -0.046 0.000 1.297 2297 Y HN 0.442 nan 8.280 nan 0.000 0.463 2298 V N 3.646 123.577 119.914 0.028 0.000 2.638 2298 V HA 0.720 4.833 4.120 -0.012 0.000 0.306 2298 V C -0.371 175.747 176.094 0.040 0.000 1.052 2298 V CA -0.688 61.583 62.300 -0.049 0.000 0.885 2298 V CB 1.340 33.134 31.823 -0.048 0.000 0.999 2298 V HN 0.991 nan 8.190 nan 0.000 0.424 2299 V N 2.081 121.983 119.914 -0.021 0.000 2.919 2299 V HA 0.641 4.754 4.120 -0.012 0.000 0.316 2299 V C 0.092 176.183 176.094 -0.005 0.000 1.077 2299 V CA -0.503 61.779 62.300 -0.030 0.000 0.977 2299 V CB 2.296 33.921 31.823 -0.329 0.000 1.039 2299 V HN 0.678 nan 8.190 nan 0.000 0.441 2300 Q N -0.012 119.824 119.800 0.060 0.000 2.317 2300 Q HA 0.394 4.726 4.340 -0.012 0.000 0.220 2300 Q C -0.056 175.990 176.000 0.077 0.000 0.873 2300 Q CA 0.406 56.241 55.803 0.053 0.000 0.936 2300 Q CB 0.731 29.499 28.738 0.050 0.000 1.105 2300 Q HN 0.843 nan 8.270 nan 0.000 0.520 2301 E N 1.284 121.570 120.200 0.143 0.000 2.256 2301 E HA 0.407 4.750 4.350 -0.012 0.000 0.267 2301 E C -2.425 174.311 176.600 0.226 0.000 0.892 2301 E CA -2.138 54.357 56.400 0.158 0.000 0.775 2301 E CB 2.199 31.992 29.700 0.155 0.000 1.207 2301 E HN -0.079 nan 8.360 nan 0.000 0.420 2302 P HA 0.413 nan 4.420 nan 0.000 0.274 2302 P C 0.018 177.442 177.300 0.207 0.000 1.246 2302 P CA 0.034 63.241 63.100 0.179 0.000 0.795 2302 P CB 0.915 32.673 31.700 0.098 0.000 1.006 2303 G N 0.257 109.186 108.800 0.214 0.000 2.361 2303 G HA2 0.054 4.007 3.960 -0.012 0.000 0.331 2303 G HA3 0.054 4.007 3.960 -0.012 0.000 0.331 2303 G C -2.003 172.999 174.900 0.169 0.000 1.324 2303 G CA -0.727 44.437 45.100 0.107 0.000 0.984 2303 G HN 0.432 nan 8.290 nan 0.000 0.586 2304 D N 0.316 120.722 120.400 0.010 0.000 2.232 2304 D HA 0.622 5.255 4.640 -0.012 0.000 0.242 2304 D C -0.584 175.693 176.300 -0.039 0.000 1.093 2304 D CA 0.494 54.530 54.000 0.059 0.000 0.845 2304 D CB 1.020 41.827 40.800 0.012 0.000 1.124 2304 D HN 0.327 nan 8.370 nan 0.000 0.467 2305 Y N 0.207 120.526 120.300 0.031 0.000 2.562 2305 Y HA 0.366 4.910 4.550 -0.011 0.000 0.343 2305 Y C 0.619 176.524 175.900 0.008 0.000 1.025 2305 Y CA -0.928 57.184 58.100 0.019 0.000 1.082 2305 Y CB 2.051 40.528 38.460 0.029 0.000 1.264 2305 Y HN 0.113 nan 8.280 nan 0.000 0.478 2306 E N 1.121 121.411 120.200 0.149 0.000 2.210 2306 E HA 0.507 4.850 4.350 -0.012 0.000 0.266 2306 E C -1.633 175.007 176.600 0.068 0.000 0.883 2306 E CA -0.727 55.724 56.400 0.085 0.000 0.761 2306 E CB 2.278 32.002 29.700 0.039 0.000 1.156 2306 E HN 0.289 nan 8.360 nan 0.000 0.412 2307 V N 3.214 123.165 119.914 0.061 0.000 2.347 2307 V HA 0.239 4.352 4.120 -0.012 0.000 0.280 2307 V C -0.136 176.057 176.094 0.166 0.000 1.021 2307 V CA -0.627 61.685 62.300 0.020 0.000 0.847 2307 V CB 1.158 32.905 31.823 -0.126 0.000 0.990 2307 V HN 0.678 nan 8.190 nan 0.000 0.444 2308 S N 4.309 120.108 115.700 0.165 0.000 2.525 2308 S HA 0.809 5.272 4.470 -0.012 0.000 0.290 2308 S C -0.643 174.109 174.600 0.255 0.000 1.152 2308 S CA -0.787 57.570 58.200 0.262 0.000 1.072 2308 S CB 1.947 65.357 63.200 0.349 0.000 1.027 2308 S HN 0.386 nan 8.310 nan 0.000 0.500 2309 V N 2.815 122.925 119.914 0.327 0.000 2.407 2309 V HA 0.504 4.617 4.120 -0.012 0.000 0.291 2309 V C -0.285 175.956 176.094 0.245 0.000 1.018 2309 V CA -0.613 61.872 62.300 0.308 0.000 0.842 2309 V CB 1.165 33.218 31.823 0.384 0.000 0.996 2309 V HN 0.862 nan 8.190 nan 0.000 0.426 2310 K N 4.227 124.725 120.400 0.163 0.000 2.324 2310 K HA 0.580 4.893 4.320 -0.012 0.000 0.253 2310 K C -1.488 175.216 176.600 0.173 0.000 0.932 2310 K CA -0.604 55.731 56.287 0.080 0.000 0.799 2310 K CB 3.057 35.505 32.500 -0.086 0.000 1.154 2310 K HN 0.593 nan 8.250 nan 0.000 0.425 2311 F N 3.655 123.627 119.950 0.037 0.000 2.449 2311 F HA 0.253 4.771 4.527 -0.014 0.000 0.342 2311 F C -0.006 175.809 175.800 0.025 0.000 1.127 2311 F CA -0.510 57.518 58.000 0.046 0.000 0.975 2311 F CB 0.802 39.840 39.000 0.064 0.000 1.146 2311 F HN 0.586 nan 8.300 nan 0.000 0.444 2312 N N 5.588 124.004 118.700 -0.474 0.000 2.699 2312 N HA -0.255 4.478 4.740 -0.012 0.000 0.256 2312 N C -0.130 175.322 175.510 -0.097 0.000 0.993 2312 N CA 1.554 54.429 53.050 -0.291 0.000 0.759 2312 N CB -0.760 37.539 38.487 -0.312 0.000 0.906 2312 N HN 0.881 nan 8.380 nan 0.000 0.541 2313 E N -3.812 116.342 120.200 -0.076 0.000 3.496 2313 E HA -0.268 4.075 4.350 -0.012 0.000 0.300 2313 E C -0.291 176.273 176.600 -0.061 0.000 0.877 2313 E CA 1.111 57.472 56.400 -0.064 0.000 1.050 2313 E CB -1.132 28.537 29.700 -0.052 0.000 1.532 2313 E HN 0.635 nan 8.360 nan 0.000 0.447 2314 E N 0.642 120.838 120.200 -0.006 0.000 2.158 2314 E HA 0.242 4.585 4.350 -0.012 0.000 0.271 2314 E C -0.463 176.156 176.600 0.032 0.000 0.911 2314 E CA -0.632 55.784 56.400 0.026 0.000 0.767 2314 E CB 0.634 30.400 29.700 0.111 0.000 1.120 2314 E HN 0.059 nan 8.360 nan 0.000 0.405 2315 H N 3.399 122.514 119.070 0.075 0.000 3.167 2315 H HA -0.034 4.515 4.556 -0.012 0.000 0.306 2315 H C 0.744 176.114 175.328 0.070 0.000 0.965 2315 H CA 0.481 56.563 56.048 0.056 0.000 1.408 2315 H CB -0.086 29.675 29.762 -0.001 0.000 1.406 2315 H HN 0.529 nan 8.280 nan 0.000 0.576 2316 I N 2.626 123.320 120.570 0.208 0.000 3.269 2316 I HA 0.251 4.414 4.170 -0.012 0.000 0.287 2316 I C -2.118 174.029 176.117 0.050 0.000 1.152 2316 I CA -2.118 59.259 61.300 0.129 0.000 1.263 2316 I CB -0.208 37.886 38.000 0.155 0.000 1.439 2316 I HN 0.231 nan 8.210 nan 0.000 0.637 2317 P HA 0.049 nan 4.420 nan 0.000 0.265 2317 P C -0.605 176.633 177.300 -0.103 0.000 1.193 2317 P CA 0.602 63.648 63.100 -0.090 0.000 0.765 2317 P CB 0.244 31.824 31.700 -0.201 0.000 0.823 2318 D N -1.189 119.088 120.400 -0.206 0.000 2.603 2318 D HA -0.142 4.490 4.640 -0.012 0.000 0.180 2318 D C 0.215 175.926 176.300 -0.982 0.000 0.972 2318 D CA 1.260 54.998 54.000 -0.438 0.000 1.022 2318 D CB -1.252 39.397 40.800 -0.253 0.000 1.079 2318 D HN 0.466 nan 8.370 nan 0.000 0.455 2319 S N 1.612 116.878 115.700 -0.724 0.000 2.545 2319 S HA 0.420 4.883 4.470 -0.012 0.000 0.275 2319 S C -2.365 171.842 174.600 -0.655 0.000 1.299 2319 S CA -0.925 56.871 58.200 -0.674 0.000 1.048 2319 S CB 1.466 64.681 63.200 0.026 0.000 0.938 2319 S HN -0.048 nan 8.310 nan 0.000 0.496 2320 P HA 0.252 nan 4.420 nan 0.000 0.279 2320 P C -1.100 175.926 177.300 -0.457 0.000 1.239 2320 P CA -0.347 62.521 63.100 -0.387 0.000 0.789 2320 P CB 0.233 31.798 31.700 -0.226 0.000 0.933 2321 F N 1.119 121.010 119.950 -0.100 0.000 2.420 2321 F HA 0.196 4.716 4.527 -0.010 0.000 0.352 2321 F C 0.758 176.521 175.800 -0.063 0.000 1.108 2321 F CA -0.630 57.310 58.000 -0.099 0.000 1.162 2321 F CB 0.821 39.728 39.000 -0.156 0.000 1.118 2321 F HN -0.006 nan 8.300 nan 0.000 0.510 2322 V N 4.896 124.869 119.914 0.097 0.000 2.406 2322 V HA 0.339 4.452 4.120 -0.012 0.000 0.272 2322 V C -0.210 175.948 176.094 0.108 0.000 1.043 2322 V CA -0.572 61.776 62.300 0.080 0.000 0.915 2322 V CB 1.095 32.938 31.823 0.033 0.000 0.988 2322 V HN 0.503 nan 8.190 nan 0.000 0.466 2323 V N 7.911 127.904 119.914 0.132 0.000 2.409 2323 V HA 0.389 4.502 4.120 -0.012 0.000 0.290 2323 V C -2.407 173.789 176.094 0.169 0.000 1.017 2323 V CA -1.806 60.579 62.300 0.141 0.000 0.841 2323 V CB 2.003 33.922 31.823 0.161 0.000 1.003 2323 V HN 0.716 nan 8.190 nan 0.000 0.426 2324 P HA 0.322 nan 4.420 nan 0.000 0.280 2324 P C -0.767 176.611 177.300 0.130 0.000 1.244 2324 P CA -0.209 62.972 63.100 0.134 0.000 0.784 2324 P CB 1.478 33.229 31.700 0.084 0.000 0.913 2325 V N 2.990 123.005 119.914 0.169 0.000 2.378 2325 V HA 0.554 4.666 4.120 -0.012 0.000 0.288 2325 V C 0.534 176.688 176.094 0.099 0.000 1.016 2325 V CA -0.760 61.610 62.300 0.117 0.000 0.840 2325 V CB 1.155 33.041 31.823 0.105 0.000 0.994 2325 V HN 0.708 nan 8.190 nan 0.000 0.431 2326 A N 3.978 126.830 122.820 0.053 0.000 2.304 2326 A HA 0.708 5.021 4.320 -0.012 0.000 0.271 2326 A C 0.689 178.295 177.584 0.037 0.000 1.091 2326 A CA -0.049 52.013 52.037 0.042 0.000 0.812 2326 A CB 0.674 19.689 19.000 0.024 0.000 1.056 2326 A HN 1.129 nan 8.150 nan 0.000 0.489 2327 S N 1.796 117.517 115.700 0.035 0.000 2.572 2327 S HA 0.453 4.916 4.470 -0.012 0.000 0.279 2327 S C -1.866 172.744 174.600 0.016 0.000 1.341 2327 S CA -0.679 57.539 58.200 0.029 0.000 1.043 2327 S CB 0.040 63.256 63.200 0.027 0.000 0.887 2327 S HN 0.623 nan 8.310 nan 0.000 0.516 2328 P HA 0.000 nan 4.420 nan 0.000 0.216 2328 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2328 P CB 0.000 31.701 31.700 0.001 0.000 0.726