REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w0p_1_A DATA FIRST_RESID 2236 DATA SEQUENCE GGAHKVRAGG PGLERAEAGV PAEFSIWTRE AGAGGLAIAV EGPSKAEISF DATA SEQUENCE EDRKDGSCGV AYVVQEPGDY EVSVKFNEEH IPDSPFVVPV ASP 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 3.960 3.960 0.000 0.000 0.244 2236 G C 0.000 175.077 174.900 0.296 0.000 0.946 2236 G CA 0.000 45.194 45.100 0.157 0.000 0.502 2237 G N -1.563 107.425 108.800 0.313 0.000 2.278 2237 G HA2 0.147 4.107 3.960 0.000 0.000 0.210 2237 G HA3 0.147 4.107 3.960 0.000 0.000 0.210 2237 G C 1.687 176.669 174.900 0.136 0.000 1.000 2237 G CA 1.457 46.712 45.100 0.258 0.000 0.635 2237 G HN 2.114 nan 8.290 nan 0.000 0.495 2238 A N 1.214 124.211 122.820 0.295 0.000 1.948 2238 A HA -0.098 4.223 4.320 0.000 0.000 0.220 2238 A C 2.004 179.637 177.584 0.082 0.000 1.177 2238 A CA 2.491 54.648 52.037 0.201 0.000 0.636 2238 A CB -0.978 18.157 19.000 0.226 0.000 0.815 2238 A HN 1.380 nan 8.150 nan 0.000 0.449 2239 H N -0.627 118.451 119.070 0.013 0.000 2.521 2239 H HA 0.064 4.620 4.556 0.000 0.000 0.286 2239 H C 1.246 176.544 175.328 -0.050 0.000 1.034 2239 H CA 1.513 57.551 56.048 -0.016 0.000 1.278 2239 H CB -0.266 29.494 29.762 -0.004 0.000 1.386 2239 H HN 0.513 nan 8.280 nan 0.000 0.567 2240 K N 0.846 120.900 120.400 -0.577 0.000 2.379 2240 K HA 0.181 4.501 4.320 0.000 0.000 0.194 2240 K C 0.292 176.702 176.600 -0.315 0.000 1.031 2240 K CA -0.016 55.973 56.287 -0.496 0.000 1.037 2240 K CB 0.934 33.138 32.500 -0.493 0.000 0.824 2240 K HN 0.014 nan 8.250 nan 0.000 0.516 2241 V N 2.313 122.053 119.914 -0.290 0.000 2.686 2241 V HA 0.219 4.339 4.120 0.000 0.000 0.295 2241 V C 0.278 176.192 176.094 -0.301 0.000 1.057 2241 V CA -0.560 61.572 62.300 -0.280 0.000 1.012 2241 V CB 1.228 32.901 31.823 -0.249 0.000 1.006 2241 V HN 0.166 nan 8.190 nan 0.000 0.477 2242 R N 1.971 122.185 120.500 -0.478 0.000 2.744 2242 R HA 0.861 5.201 4.340 0.000 0.000 0.279 2242 R C -0.831 175.003 176.300 -0.777 0.000 0.977 2242 R CA -0.590 55.048 56.100 -0.770 0.000 0.906 2242 R CB 2.195 31.585 30.300 -1.515 0.000 1.197 2242 R HN 0.817 nan 8.270 nan 0.000 0.463 2243 A N 0.264 122.839 122.820 -0.409 0.000 2.475 2243 A HA 0.923 5.243 4.320 0.000 0.000 0.301 2243 A C -0.684 176.881 177.584 -0.033 0.000 1.059 2243 A CA -0.373 51.601 52.037 -0.106 0.000 0.710 2243 A CB 2.393 21.424 19.000 0.051 0.000 1.288 2243 A HN 0.768 nan 8.150 nan 0.000 0.408 2244 G N -1.107 107.795 108.800 0.169 0.000 2.523 2244 G HA2 0.879 4.839 3.960 0.000 0.000 0.291 2244 G HA3 0.879 4.839 3.960 0.000 0.000 0.291 2244 G C -0.350 174.671 174.900 0.201 0.000 1.450 2244 G CA 0.250 45.425 45.100 0.125 0.000 0.790 2244 G HN 2.496 nan 8.290 nan 0.000 0.496 2245 G N -0.509 108.361 108.800 0.116 0.000 2.339 2245 G HA2 0.474 4.435 3.960 0.000 0.000 0.381 2245 G HA3 0.474 4.435 3.960 0.000 0.000 0.381 2245 G C -2.145 172.801 174.900 0.077 0.000 1.400 2245 G CA 0.302 45.482 45.100 0.133 0.000 1.002 2245 G HN 0.614 nan 8.290 nan 0.000 0.633 2246 P HA -0.048 nan 4.420 nan 0.000 0.216 2246 P C 1.962 179.286 177.300 0.039 0.000 1.150 2246 P CA 2.029 65.151 63.100 0.037 0.000 0.843 2246 P CB -0.097 31.614 31.700 0.019 0.000 0.787 2247 G N -0.489 108.367 108.800 0.094 0.000 2.559 2247 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 2247 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 2247 G C 1.300 176.262 174.900 0.104 0.000 1.126 2247 G CA 0.138 45.326 45.100 0.146 0.000 0.778 2247 G HN 0.269 nan 8.290 nan 0.000 0.543 2248 L N -0.641 120.500 121.223 -0.137 0.000 2.628 2248 L HA 0.302 4.642 4.340 0.000 0.000 0.229 2248 L C 1.940 178.731 176.870 -0.133 0.000 1.137 2248 L CA 0.205 54.811 54.840 -0.389 0.000 0.909 2248 L CB 0.229 41.739 42.059 -0.914 0.000 1.137 2248 L HN 0.242 nan 8.230 nan 0.000 0.470 2249 E N 0.247 120.432 120.200 -0.024 0.000 2.520 2249 E HA 0.190 4.541 4.350 0.000 0.000 0.201 2249 E C 0.225 176.854 176.600 0.048 0.000 0.894 2249 E CA -0.094 56.321 56.400 0.024 0.000 1.161 2249 E CB 0.803 30.516 29.700 0.021 0.000 1.137 2249 E HN 0.206 nan 8.360 nan 0.000 0.510 2250 R N 0.126 120.654 120.500 0.046 0.000 2.692 2250 R HA 0.828 5.168 4.340 0.000 0.000 0.269 2250 R C -1.597 174.726 176.300 0.038 0.000 1.030 2250 R CA -0.798 55.334 56.100 0.054 0.000 0.882 2250 R CB 1.529 31.854 30.300 0.042 0.000 1.250 2250 R HN 0.074 nan 8.270 nan 0.000 0.465 2251 A N 0.507 123.350 122.820 0.038 0.000 2.567 2251 A HA 0.666 4.986 4.320 0.000 0.000 0.289 2251 A C -1.561 176.020 177.584 -0.005 0.000 1.177 2251 A CA -0.740 51.290 52.037 -0.012 0.000 0.694 2251 A CB 2.205 21.179 19.000 -0.043 0.000 1.292 2251 A HN 0.803 nan 8.150 nan 0.000 0.425 2252 E N 0.156 120.334 120.200 -0.037 0.000 2.272 2252 E HA 0.598 4.949 4.350 0.000 0.000 0.269 2252 E C -0.316 176.265 176.600 -0.032 0.000 0.877 2252 E CA -0.793 55.596 56.400 -0.018 0.000 0.755 2252 E CB 2.001 31.691 29.700 -0.017 0.000 1.192 2252 E HN 1.158 nan 8.360 nan 0.000 0.422 2253 A N 2.208 125.026 122.820 -0.003 0.000 2.566 2253 A HA 0.379 4.700 4.320 0.000 0.000 0.245 2253 A C 1.190 178.765 177.584 -0.015 0.000 1.056 2253 A CA 1.129 53.165 52.037 -0.002 0.000 0.757 2253 A CB -0.634 18.388 19.000 0.037 0.000 0.979 2253 A HN 1.109 nan 8.150 nan 0.000 0.508 2254 G N 1.044 109.829 108.800 -0.026 0.000 2.179 2254 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 2254 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 2254 G C 0.183 175.057 174.900 -0.043 0.000 0.977 2254 G CA 0.269 45.354 45.100 -0.025 0.000 0.641 2254 G HN 1.561 nan 8.290 nan 0.000 0.533 2255 V N 1.869 121.744 119.914 -0.064 0.000 2.398 2255 V HA 0.484 4.604 4.120 0.000 0.000 0.286 2255 V C -1.767 174.246 176.094 -0.136 0.000 1.026 2255 V CA -1.834 60.417 62.300 -0.081 0.000 0.868 2255 V CB 1.607 33.389 31.823 -0.068 0.000 0.982 2255 V HN 0.086 nan 8.190 nan 0.000 0.443 2256 P HA 0.078 nan 4.420 nan 0.000 0.258 2256 P C -0.445 176.703 177.300 -0.253 0.000 1.172 2256 P CA 0.461 63.451 63.100 -0.184 0.000 0.762 2256 P CB 0.316 31.942 31.700 -0.123 0.000 0.764 2257 A N 4.059 126.600 122.820 -0.465 0.000 2.252 2257 A HA 0.345 4.665 4.320 0.000 0.000 0.309 2257 A C 0.055 177.441 177.584 -0.329 0.000 1.285 2257 A CA -0.457 51.270 52.037 -0.516 0.000 0.900 2257 A CB 0.354 18.722 19.000 -1.053 0.000 1.157 2257 A HN 0.491 nan 8.150 nan 0.000 0.536 2258 E N 1.612 121.750 120.200 -0.103 0.000 2.199 2258 E HA 0.656 5.006 4.350 0.000 0.000 0.269 2258 E C -1.147 175.535 176.600 0.137 0.000 0.899 2258 E CA -0.386 55.987 56.400 -0.045 0.000 0.772 2258 E CB 2.063 31.713 29.700 -0.084 0.000 1.155 2258 E HN 0.666 nan 8.360 nan 0.000 0.408 2259 F N -1.476 118.472 119.950 -0.003 0.000 2.715 2259 F HA 0.711 5.238 4.527 0.001 0.000 0.318 2259 F C -0.787 175.040 175.800 0.044 0.000 1.141 2259 F CA -0.993 57.016 58.000 0.014 0.000 0.950 2259 F CB 1.385 40.378 39.000 -0.011 0.000 1.374 2259 F HN 0.152 nan 8.300 nan 0.000 0.477 2260 S N 0.820 116.701 115.700 0.300 0.000 2.568 2260 S HA 0.800 5.271 4.470 0.000 0.000 0.302 2260 S C -0.942 173.937 174.600 0.466 0.000 1.082 2260 S CA -0.668 57.678 58.200 0.244 0.000 1.009 2260 S CB 1.597 64.934 63.200 0.230 0.000 1.069 2260 S HN 0.532 nan 8.310 nan 0.000 0.500 2261 I N 2.478 123.287 120.570 0.399 0.000 2.465 2261 I HA 0.457 4.628 4.170 0.000 0.000 0.291 2261 I C -1.331 175.102 176.117 0.526 0.000 1.014 2261 I CA -0.713 60.831 61.300 0.407 0.000 1.093 2261 I CB 1.577 39.768 38.000 0.318 0.000 1.267 2261 I HN 0.566 nan 8.210 nan 0.000 0.431 2262 W N 4.367 125.694 121.300 0.046 0.000 2.336 2262 W HA 0.445 5.105 4.660 0.000 0.000 0.315 2262 W C 0.492 176.980 176.519 -0.050 0.000 1.016 2262 W CA -1.720 55.625 57.345 0.000 0.000 1.318 2262 W CB -0.030 29.426 29.460 -0.007 0.000 1.247 2262 W HN 0.554 nan 8.180 nan 0.000 0.414 2263 T N -1.545 113.065 114.554 0.093 0.000 3.129 2263 T HA 0.098 4.449 4.350 0.000 0.000 0.267 2263 T C 1.415 176.056 174.700 -0.098 0.000 1.018 2263 T CA -0.268 61.752 62.100 -0.133 0.000 0.903 2263 T CB 0.285 69.028 68.868 -0.209 0.000 1.067 2263 T HN 0.308 nan 8.240 nan 0.000 0.549 2264 R N 1.596 122.108 120.500 0.018 0.000 2.096 2264 R HA -0.081 4.259 4.340 0.000 0.000 0.240 2264 R C 1.747 178.039 176.300 -0.012 0.000 1.139 2264 R CA 1.674 57.787 56.100 0.023 0.000 0.952 2264 R CB -0.127 30.203 30.300 0.051 0.000 0.854 2264 R HN 0.260 nan 8.270 nan 0.000 0.436 2265 E N -0.415 119.765 120.200 -0.033 0.000 2.516 2265 E HA -0.063 4.287 4.350 0.000 0.000 0.199 2265 E C 1.020 177.557 176.600 -0.106 0.000 1.069 2265 E CA 0.755 57.120 56.400 -0.057 0.000 0.876 2265 E CB 0.454 30.120 29.700 -0.058 0.000 0.843 2265 E HN 0.464 nan 8.360 nan 0.000 0.530 2266 A N 0.238 122.953 122.820 -0.174 0.000 2.220 2266 A HA 0.446 4.766 4.320 0.000 0.000 0.211 2266 A C 1.256 178.839 177.584 -0.003 0.000 1.176 2266 A CA 0.795 52.690 52.037 -0.237 0.000 0.834 2266 A CB 0.089 18.638 19.000 -0.751 0.000 0.868 2266 A HN 0.260 nan 8.150 nan 0.000 0.488 2267 G N -0.854 107.975 108.800 0.049 0.000 2.584 2267 G HA2 0.267 4.228 3.960 0.000 0.000 0.229 2267 G HA3 0.267 4.228 3.960 0.000 0.000 0.229 2267 G C 0.339 175.385 174.900 0.243 0.000 1.320 2267 G CA -0.283 44.895 45.100 0.130 0.000 0.891 2267 G HN 1.683 nan 8.290 nan 0.000 0.573 2268 A N -0.118 122.820 122.820 0.195 0.000 2.477 2268 A HA 0.813 5.134 4.320 0.000 0.000 0.246 2268 A C 1.160 178.844 177.584 0.167 0.000 1.078 2268 A CA 1.659 53.793 52.037 0.162 0.000 0.770 2268 A CB 0.170 19.217 19.000 0.080 0.000 1.011 2268 A HN 2.749 nan 8.150 nan 0.000 0.494 2269 G N -0.072 108.760 108.800 0.054 0.000 2.313 2269 G HA2 0.574 4.535 3.960 0.000 0.000 0.296 2269 G HA3 0.574 4.535 3.960 0.000 0.000 0.296 2269 G C -0.421 174.245 174.900 -0.391 0.000 1.356 2269 G CA -0.078 44.805 45.100 -0.361 0.000 0.833 2269 G HN 1.441 nan 8.290 nan 0.000 0.552 2270 G N -0.941 107.533 108.800 -0.542 0.000 2.356 2270 G HA2 0.667 4.628 3.960 0.000 0.000 0.322 2270 G HA3 0.667 4.628 3.960 0.000 0.000 0.322 2270 G C -0.979 173.712 174.900 -0.349 0.000 1.125 2270 G CA -0.451 44.451 45.100 -0.329 0.000 0.885 2270 G HN 0.864 nan 8.290 nan 0.000 0.467 2271 L N 1.908 123.060 121.223 -0.118 0.000 2.325 2271 L HA 0.812 5.153 4.340 0.000 0.000 0.279 2271 L C 0.243 177.076 176.870 -0.062 0.000 1.054 2271 L CA -0.458 54.394 54.840 0.020 0.000 0.804 2271 L CB 1.609 43.747 42.059 0.133 0.000 1.200 2271 L HN 0.668 nan 8.230 nan 0.000 0.436 2272 A N 5.925 128.737 122.820 -0.013 0.000 2.374 2272 A HA 0.819 5.139 4.320 0.000 0.000 0.305 2272 A C -1.149 176.458 177.584 0.039 0.000 1.053 2272 A CA -0.413 51.606 52.037 -0.030 0.000 0.726 2272 A CB 0.855 19.820 19.000 -0.059 0.000 1.229 2272 A HN 0.614 nan 8.150 nan 0.000 0.431 2273 I N 1.455 122.056 120.570 0.052 0.000 2.545 2273 I HA 0.692 4.862 4.170 0.000 0.000 0.292 2273 I C 0.256 176.423 176.117 0.082 0.000 1.040 2273 I CA -0.301 61.075 61.300 0.125 0.000 1.068 2273 I CB 2.260 40.376 38.000 0.193 0.000 1.251 2273 I HN 0.785 nan 8.210 nan 0.000 0.424 2274 A N 5.315 128.187 122.820 0.087 0.000 2.498 2274 A HA 0.925 5.245 4.320 0.000 0.000 0.298 2274 A C -1.451 176.150 177.584 0.028 0.000 1.075 2274 A CA -0.594 51.475 52.037 0.053 0.000 0.714 2274 A CB 1.942 20.970 19.000 0.048 0.000 1.299 2274 A HN 0.389 nan 8.150 nan 0.000 0.407 2275 V N 1.202 121.118 119.914 0.004 0.000 2.577 2275 V HA 0.608 4.728 4.120 0.000 0.000 0.303 2275 V C -0.452 175.678 176.094 0.059 0.000 1.042 2275 V CA -0.375 61.902 62.300 -0.039 0.000 0.872 2275 V CB 1.654 33.362 31.823 -0.192 0.000 0.998 2275 V HN 1.001 nan 8.190 nan 0.000 0.423 2276 E N 2.551 122.810 120.200 0.098 0.000 2.272 2276 E HA 0.786 5.136 4.350 0.000 0.000 0.269 2276 E C -0.151 176.485 176.600 0.060 0.000 0.877 2276 E CA -0.023 56.426 56.400 0.083 0.000 0.755 2276 E CB 2.303 32.025 29.700 0.036 0.000 1.192 2276 E HN 0.938 nan 8.360 nan 0.000 0.422 2277 G N 2.814 111.581 108.800 -0.056 0.000 2.356 2277 G HA2 0.129 4.090 3.960 0.000 0.000 0.281 2277 G HA3 0.129 4.090 3.960 0.000 0.000 0.281 2277 G C -2.300 172.392 174.900 -0.346 0.000 1.246 2277 G CA -0.540 44.278 45.100 -0.470 0.000 0.889 2277 G HN 0.440 nan 8.290 nan 0.000 0.486 2278 P HA 0.163 nan 4.420 nan 0.000 0.242 2278 P C 0.443 177.760 177.300 0.028 0.000 1.197 2278 P CA 1.266 64.267 63.100 -0.163 0.000 0.765 2278 P CB 0.165 31.770 31.700 -0.159 0.000 0.936 2279 S N -1.972 113.838 115.700 0.184 0.000 2.625 2279 S HA 0.413 4.884 4.470 0.000 0.000 0.271 2279 S C -0.731 174.004 174.600 0.225 0.000 1.161 2279 S CA -1.107 57.216 58.200 0.204 0.000 0.820 2279 S CB 1.867 65.197 63.200 0.216 0.000 1.137 2279 S HN -0.107 nan 8.310 nan 0.000 0.470 2280 K N 0.783 121.267 120.400 0.141 0.000 2.412 2280 K HA 0.508 4.828 4.320 0.000 0.000 0.281 2280 K C 0.028 176.700 176.600 0.120 0.000 1.027 2280 K CA -0.120 56.236 56.287 0.114 0.000 0.989 2280 K CB 0.273 32.819 32.500 0.077 0.000 0.935 2280 K HN 0.807 nan 8.250 nan 0.000 0.475 2281 A N 4.392 127.281 122.820 0.115 0.000 2.309 2281 A HA 0.234 4.554 4.320 0.000 0.000 0.298 2281 A C -0.781 176.861 177.584 0.096 0.000 1.165 2281 A CA -0.646 51.456 52.037 0.108 0.000 0.821 2281 A CB 0.608 19.661 19.000 0.088 0.000 1.102 2281 A HN 0.727 nan 8.150 nan 0.000 0.500 2282 E N 1.891 122.151 120.200 0.100 0.000 2.146 2282 E HA 0.430 4.780 4.350 0.000 0.000 0.282 2282 E C -0.868 175.802 176.600 0.117 0.000 0.989 2282 E CA 0.104 56.556 56.400 0.086 0.000 0.799 2282 E CB 1.208 30.945 29.700 0.060 0.000 1.088 2282 E HN 0.526 nan 8.360 nan 0.000 0.397 2283 I N 2.119 122.754 120.570 0.109 0.000 2.406 2283 I HA 0.203 4.374 4.170 0.000 0.000 0.290 2283 I C 0.206 176.388 176.117 0.108 0.000 0.999 2283 I CA -0.592 60.791 61.300 0.137 0.000 1.124 2283 I CB 1.546 39.625 38.000 0.132 0.000 1.289 2283 I HN 0.337 nan 8.210 nan 0.000 0.441 2284 S N 5.625 121.386 115.700 0.100 0.000 2.600 2284 S HA 0.756 5.226 4.470 0.000 0.000 0.300 2284 S C -0.957 173.720 174.600 0.128 0.000 1.087 2284 S CA -0.702 57.555 58.200 0.096 0.000 0.965 2284 S CB 2.453 65.679 63.200 0.043 0.000 1.089 2284 S HN 0.460 nan 8.310 nan 0.000 0.496 2285 F N 0.681 120.611 119.950 -0.034 0.000 2.569 2285 F HA 0.616 5.143 4.527 0.000 0.000 0.312 2285 F C -0.801 174.977 175.800 -0.037 0.000 1.109 2285 F CA -0.502 57.471 58.000 -0.044 0.000 0.919 2285 F CB 1.787 40.777 39.000 -0.017 0.000 1.211 2285 F HN 0.842 nan 8.300 nan 0.000 0.446 2286 E N 4.433 124.162 120.200 -0.785 0.000 2.216 2286 E HA 0.151 4.501 4.350 0.000 0.000 0.260 2286 E C -1.826 174.322 176.600 -0.754 0.000 0.880 2286 E CA -0.718 55.356 56.400 -0.543 0.000 0.765 2286 E CB 1.296 30.821 29.700 -0.291 0.000 1.174 2286 E HN 0.640 nan 8.360 nan 0.000 0.417 2287 D N 4.363 124.500 120.400 -0.437 0.000 2.393 2287 D HA 0.142 4.782 4.640 0.000 0.000 0.232 2287 D C -0.547 175.683 176.300 -0.116 0.000 1.192 2287 D CA -0.106 53.774 54.000 -0.201 0.000 0.882 2287 D CB 0.286 41.172 40.800 0.143 0.000 1.038 2287 D HN 0.277 nan 8.370 nan 0.000 0.499 2288 R N 2.299 122.721 120.500 -0.130 0.000 2.528 2288 R HA 0.325 4.665 4.340 0.000 0.000 0.271 2288 R C 1.267 177.540 176.300 -0.045 0.000 1.056 2288 R CA -0.630 55.417 56.100 -0.089 0.000 1.117 2288 R CB 1.037 31.274 30.300 -0.106 0.000 1.085 2288 R HN 0.256 nan 8.270 nan 0.000 0.530 2289 K N 1.200 121.578 120.400 -0.037 0.000 2.505 2289 K HA -0.057 4.263 4.320 0.000 0.000 0.192 2289 K C 0.008 176.594 176.600 -0.024 0.000 1.025 2289 K CA 0.619 56.894 56.287 -0.021 0.000 1.086 2289 K CB 0.180 32.670 32.500 -0.017 0.000 0.840 2289 K HN 0.554 nan 8.250 nan 0.000 0.514 2290 D N -0.772 119.605 120.400 -0.038 0.000 2.424 2290 D HA 0.065 4.705 4.640 0.000 0.000 0.220 2290 D C 0.898 177.169 176.300 -0.048 0.000 1.150 2290 D CA 0.041 54.012 54.000 -0.047 0.000 0.831 2290 D CB 0.357 41.117 40.800 -0.066 0.000 0.981 2290 D HN 0.142 nan 8.370 nan 0.000 0.500 2291 G N -0.041 108.744 108.800 -0.024 0.000 2.141 2291 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 2291 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 2291 G C 0.197 175.099 174.900 0.004 0.000 0.982 2291 G CA 0.360 45.457 45.100 -0.006 0.000 0.662 2291 G HN 1.040 nan 8.290 nan 0.000 0.527 2292 S N -1.730 113.958 115.700 -0.019 0.000 2.595 2292 S HA 0.710 5.181 4.470 0.000 0.000 0.281 2292 S C -0.334 174.246 174.600 -0.033 0.000 1.117 2292 S CA -0.240 57.955 58.200 -0.009 0.000 0.873 2292 S CB 2.464 65.611 63.200 -0.088 0.000 1.108 2292 S HN 1.744 nan 8.310 nan 0.000 0.477 2293 C N 2.209 121.503 119.300 -0.010 0.000 2.369 2293 C HA 0.896 5.356 4.460 0.000 0.000 0.322 2293 C C 0.669 175.507 174.990 -0.253 0.000 1.258 2293 C CA 0.238 59.148 59.018 -0.181 0.000 1.487 2293 C CB -0.146 27.604 27.740 0.017 0.000 2.165 2293 C HN 1.212 nan 8.230 nan 0.000 0.483 2294 G N 4.264 112.804 108.800 -0.433 0.000 2.367 2294 G HA2 0.643 4.603 3.960 0.000 0.000 0.314 2294 G HA3 0.643 4.603 3.960 0.000 0.000 0.314 2294 G C -1.107 173.528 174.900 -0.441 0.000 1.130 2294 G CA -0.301 44.584 45.100 -0.359 0.000 0.864 2294 G HN 1.020 nan 8.290 nan 0.000 0.486 2295 V N 0.385 120.014 119.914 -0.475 0.000 2.789 2295 V HA 0.865 4.985 4.120 0.000 0.000 0.311 2295 V C 0.067 175.912 176.094 -0.414 0.000 1.073 2295 V CA -0.754 61.260 62.300 -0.477 0.000 0.921 2295 V CB 1.592 32.855 31.823 -0.933 0.000 1.009 2295 V HN 1.239 nan 8.190 nan 0.000 0.426 2296 A N 3.464 126.182 122.820 -0.170 0.000 2.486 2296 A HA 0.970 5.290 4.320 0.000 0.000 0.300 2296 A C -1.489 176.130 177.584 0.059 0.000 1.048 2296 A CA -0.583 51.390 52.037 -0.106 0.000 0.696 2296 A CB 1.790 20.720 19.000 -0.117 0.000 1.278 2296 A HN 1.352 nan 8.150 nan 0.000 0.405 2297 Y N -0.793 119.508 120.300 0.003 0.000 2.576 2297 Y HA 0.828 5.378 4.550 0.000 0.000 0.346 2297 Y C -1.086 174.802 175.900 -0.020 0.000 1.018 2297 Y CA -1.557 56.550 58.100 0.012 0.000 1.050 2297 Y CB 1.465 39.956 38.460 0.051 0.000 1.280 2297 Y HN 0.445 nan 8.280 nan 0.000 0.474 2298 V N 3.255 123.219 119.914 0.082 0.000 2.638 2298 V HA 0.711 4.832 4.120 0.000 0.000 0.306 2298 V C -0.601 175.525 176.094 0.053 0.000 1.052 2298 V CA -0.753 61.541 62.300 -0.010 0.000 0.885 2298 V CB 1.488 33.297 31.823 -0.024 0.000 0.999 2298 V HN 0.956 nan 8.190 nan 0.000 0.424 2299 V N 2.075 121.980 119.914 -0.014 0.000 2.823 2299 V HA 0.604 4.724 4.120 0.000 0.000 0.312 2299 V C 0.128 176.217 176.094 -0.008 0.000 1.072 2299 V CA -0.532 61.744 62.300 -0.040 0.000 0.937 2299 V CB 2.258 33.888 31.823 -0.321 0.000 1.013 2299 V HN 0.692 nan 8.190 nan 0.000 0.430 2300 Q N 0.849 120.683 119.800 0.056 0.000 2.396 2300 Q HA 0.208 4.548 4.340 0.000 0.000 0.209 2300 Q C 0.291 176.342 176.000 0.086 0.000 0.906 2300 Q CA 0.509 56.346 55.803 0.057 0.000 0.927 2300 Q CB 0.848 29.617 28.738 0.051 0.000 1.069 2300 Q HN 0.988 nan 8.270 nan 0.000 0.523 2301 E N 1.784 122.076 120.200 0.153 0.000 2.166 2301 E HA 0.289 4.639 4.350 0.000 0.000 0.275 2301 E C -2.547 174.203 176.600 0.249 0.000 0.941 2301 E CA -2.627 53.878 56.400 0.175 0.000 0.784 2301 E CB 1.518 31.321 29.700 0.172 0.000 1.115 2301 E HN -0.177 nan 8.360 nan 0.000 0.399 2302 P HA 0.357 nan 4.420 nan 0.000 0.269 2302 P C -0.231 177.193 177.300 0.207 0.000 1.215 2302 P CA 0.120 63.333 63.100 0.187 0.000 0.780 2302 P CB 0.999 32.763 31.700 0.106 0.000 0.898 2303 G N 0.780 109.719 108.800 0.231 0.000 2.362 2303 G HA2 0.113 4.074 3.960 0.000 0.000 0.288 2303 G HA3 0.113 4.074 3.960 0.000 0.000 0.288 2303 G C -2.004 172.981 174.900 0.142 0.000 1.305 2303 G CA -0.709 44.453 45.100 0.103 0.000 0.910 2303 G HN 0.376 nan 8.290 nan 0.000 0.518 2304 D N 0.144 120.535 120.400 -0.016 0.000 2.177 2304 D HA 0.642 5.282 4.640 0.000 0.000 0.247 2304 D C -0.839 175.402 176.300 -0.097 0.000 1.063 2304 D CA 0.459 54.482 54.000 0.038 0.000 0.867 2304 D CB 1.214 42.016 40.800 0.004 0.000 1.168 2304 D HN 0.297 nan 8.370 nan 0.000 0.445 2305 Y N 0.293 120.615 120.300 0.038 0.000 2.524 2305 Y HA 0.298 4.848 4.550 0.000 0.000 0.344 2305 Y C 0.599 176.502 175.900 0.005 0.000 1.012 2305 Y CA -0.863 57.248 58.100 0.019 0.000 1.068 2305 Y CB 1.907 40.382 38.460 0.025 0.000 1.249 2305 Y HN 0.113 nan 8.280 nan 0.000 0.468 2306 E N 1.635 121.910 120.200 0.125 0.000 2.166 2306 E HA 0.535 4.885 4.350 0.000 0.000 0.275 2306 E C -1.439 175.197 176.600 0.059 0.000 0.941 2306 E CA -0.771 55.677 56.400 0.081 0.000 0.784 2306 E CB 2.284 32.010 29.700 0.043 0.000 1.115 2306 E HN 0.252 nan 8.360 nan 0.000 0.399 2307 V N 2.469 122.425 119.914 0.069 0.000 2.409 2307 V HA 0.269 4.389 4.120 0.000 0.000 0.291 2307 V C -0.252 175.948 176.094 0.175 0.000 1.020 2307 V CA -0.595 61.720 62.300 0.026 0.000 0.848 2307 V CB 1.727 33.465 31.823 -0.142 0.000 0.990 2307 V HN 0.570 nan 8.190 nan 0.000 0.430 2308 S N 3.543 119.344 115.700 0.168 0.000 2.475 2308 S HA 0.752 5.223 4.470 0.000 0.000 0.298 2308 S C -0.484 174.257 174.600 0.235 0.000 1.119 2308 S CA -0.528 57.821 58.200 0.249 0.000 1.085 2308 S CB 1.783 65.111 63.200 0.213 0.000 1.028 2308 S HN 0.482 nan 8.310 nan 0.000 0.489 2309 V N 4.292 124.376 119.914 0.284 0.000 2.525 2309 V HA 0.499 4.619 4.120 0.000 0.000 0.299 2309 V C -0.466 175.722 176.094 0.157 0.000 1.034 2309 V CA -0.741 61.706 62.300 0.245 0.000 0.863 2309 V CB 1.688 33.707 31.823 0.326 0.000 0.999 2309 V HN 0.741 nan 8.190 nan 0.000 0.423 2310 K N 3.833 124.280 120.400 0.078 0.000 2.371 2310 K HA 0.641 4.961 4.320 0.000 0.000 0.251 2310 K C -1.639 175.039 176.600 0.130 0.000 0.934 2310 K CA -0.689 55.603 56.287 0.009 0.000 0.798 2310 K CB 2.987 35.393 32.500 -0.156 0.000 1.204 2310 K HN 0.516 nan 8.250 nan 0.000 0.427 2311 F N 3.124 123.067 119.950 -0.011 0.000 2.477 2311 F HA 0.281 4.809 4.527 0.001 0.000 0.335 2311 F C -0.179 175.618 175.800 -0.004 0.000 1.130 2311 F CA -0.585 57.419 58.000 0.005 0.000 0.948 2311 F CB 0.818 39.833 39.000 0.026 0.000 1.154 2311 F HN 0.594 nan 8.300 nan 0.000 0.439 2312 N N 4.856 123.245 118.700 -0.519 0.000 2.738 2312 N HA -0.261 4.479 4.740 0.000 0.000 0.249 2312 N C 0.110 175.539 175.510 -0.134 0.000 1.047 2312 N CA 1.519 54.376 53.050 -0.323 0.000 0.707 2312 N CB -1.021 37.305 38.487 -0.268 0.000 0.937 2312 N HN 0.955 nan 8.380 nan 0.000 0.545 2313 E N -2.644 117.478 120.200 -0.128 0.000 3.801 2313 E HA -0.263 4.087 4.350 0.000 0.000 0.319 2313 E C -0.613 175.935 176.600 -0.087 0.000 0.784 2313 E CA 1.303 57.642 56.400 -0.100 0.000 1.183 2313 E CB -0.850 28.802 29.700 -0.080 0.000 1.601 2313 E HN 0.668 nan 8.360 nan 0.000 0.441 2314 E N 0.333 120.504 120.200 -0.049 0.000 2.199 2314 E HA 0.284 4.634 4.350 0.000 0.000 0.269 2314 E C -0.446 176.146 176.600 -0.013 0.000 0.899 2314 E CA -0.767 55.626 56.400 -0.013 0.000 0.772 2314 E CB 1.058 30.795 29.700 0.061 0.000 1.155 2314 E HN 0.112 nan 8.360 nan 0.000 0.408 2315 H N 2.381 121.473 119.070 0.038 0.000 3.001 2315 H HA 0.037 4.594 4.556 0.001 0.000 0.334 2315 H C 0.654 176.004 175.328 0.037 0.000 1.034 2315 H CA 0.381 56.445 56.048 0.027 0.000 1.420 2315 H CB 0.416 30.163 29.762 -0.024 0.000 1.405 2315 H HN 0.509 nan 8.280 nan 0.000 0.593 2316 I N 1.450 122.118 120.570 0.163 0.000 3.211 2316 I HA 0.316 4.486 4.170 0.000 0.000 0.297 2316 I C -2.270 173.865 176.117 0.030 0.000 1.095 2316 I CA -2.280 59.079 61.300 0.098 0.000 1.239 2316 I CB 0.067 38.122 38.000 0.092 0.000 1.455 2316 I HN 0.216 nan 8.210 nan 0.000 0.630 2317 P HA 0.041 nan 4.420 nan 0.000 0.264 2317 P C -0.664 176.545 177.300 -0.152 0.000 1.183 2317 P CA 0.638 63.702 63.100 -0.061 0.000 0.763 2317 P CB 0.207 31.877 31.700 -0.051 0.000 0.807 2318 D N -1.091 119.154 120.400 -0.258 0.000 2.946 2318 D HA -0.152 4.488 4.640 0.000 0.000 0.202 2318 D C 0.218 175.856 176.300 -1.103 0.000 1.068 2318 D CA 1.355 55.041 54.000 -0.525 0.000 1.011 2318 D CB -1.349 39.231 40.800 -0.365 0.000 1.105 2318 D HN 0.445 nan 8.370 nan 0.000 0.425 2319 S N 1.055 116.297 115.700 -0.764 0.000 2.586 2319 S HA 0.490 4.960 4.470 0.000 0.000 0.274 2319 S C -2.377 171.908 174.600 -0.525 0.000 1.281 2319 S CA -1.032 56.801 58.200 -0.610 0.000 1.035 2319 S CB 1.555 64.760 63.200 0.009 0.000 0.962 2319 S HN -0.096 nan 8.310 nan 0.000 0.512 2320 P HA 0.260 nan 4.420 nan 0.000 0.275 2320 P C -1.076 176.044 177.300 -0.300 0.000 1.228 2320 P CA -0.249 62.700 63.100 -0.251 0.000 0.786 2320 P CB 0.193 31.802 31.700 -0.153 0.000 0.927 2321 F N 0.542 120.446 119.950 -0.077 0.000 2.394 2321 F HA 0.267 4.794 4.527 0.000 0.000 0.340 2321 F C 0.654 176.424 175.800 -0.050 0.000 1.105 2321 F CA -0.608 57.345 58.000 -0.079 0.000 1.124 2321 F CB 1.141 40.069 39.000 -0.120 0.000 1.145 2321 F HN -0.032 nan 8.300 nan 0.000 0.505 2322 V N 4.391 124.388 119.914 0.138 0.000 2.350 2322 V HA 0.413 4.533 4.120 0.000 0.000 0.276 2322 V C -0.483 175.684 176.094 0.121 0.000 1.028 2322 V CA -0.686 61.673 62.300 0.099 0.000 0.860 2322 V CB 1.364 33.214 31.823 0.045 0.000 0.990 2322 V HN 0.496 nan 8.190 nan 0.000 0.453 2323 V N 7.834 127.832 119.914 0.141 0.000 2.407 2323 V HA 0.402 4.522 4.120 0.000 0.000 0.291 2323 V C -2.303 173.899 176.094 0.180 0.000 1.018 2323 V CA -1.957 60.434 62.300 0.151 0.000 0.842 2323 V CB 2.055 33.982 31.823 0.173 0.000 0.996 2323 V HN 0.712 nan 8.190 nan 0.000 0.426 2324 P HA 0.198 nan 4.420 nan 0.000 0.276 2324 P C -0.644 176.747 177.300 0.151 0.000 1.243 2324 P CA 0.013 63.196 63.100 0.138 0.000 0.768 2324 P CB 1.290 33.043 31.700 0.089 0.000 0.856 2325 V N 3.909 123.946 119.914 0.205 0.000 2.328 2325 V HA 0.498 4.618 4.120 0.000 0.000 0.278 2325 V C 0.792 176.961 176.094 0.125 0.000 1.021 2325 V CA -0.683 61.714 62.300 0.162 0.000 0.838 2325 V CB 0.830 32.761 31.823 0.180 0.000 0.999 2325 V HN 0.685 nan 8.190 nan 0.000 0.447 2326 A N 4.139 127.004 122.820 0.074 0.000 2.271 2326 A HA 0.717 5.037 4.320 0.000 0.000 0.288 2326 A C 0.598 178.212 177.584 0.050 0.000 1.094 2326 A CA -0.350 51.721 52.037 0.058 0.000 0.828 2326 A CB 0.541 19.565 19.000 0.040 0.000 1.091 2326 A HN 0.723 nan 8.150 nan 0.000 0.493 2327 S N 1.699 117.425 115.700 0.044 0.000 2.579 2327 S HA 0.367 4.838 4.470 0.000 0.000 0.275 2327 S C -1.998 172.615 174.600 0.023 0.000 1.345 2327 S CA -0.534 57.687 58.200 0.036 0.000 1.031 2327 S CB -0.126 63.093 63.200 0.032 0.000 0.892 2327 S HN 0.644 nan 8.310 nan 0.000 0.529 2328 P HA 0.000 nan 4.420 nan 0.000 0.216 2328 P CA 0.000 63.106 63.100 0.009 0.000 0.800 2328 P CB 0.000 31.704 31.700 0.007 0.000 0.726