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 3isw_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 0.000 175.020 174.900 0.200 0.000 0.946 2236 G CA 0.000 45.183 45.100 0.139 0.000 0.502 2237 G N -1.106 107.820 108.800 0.210 0.000 2.278 2237 G HA2 0.145 4.106 3.960 0.000 0.000 0.210 2237 G HA3 0.145 4.106 3.960 0.000 0.000 0.210 2237 G C 1.649 176.530 174.900 -0.033 0.000 1.000 2237 G CA 1.385 46.544 45.100 0.099 0.000 0.635 2237 G HN 2.150 nan 8.290 nan 0.000 0.495 2238 A N 1.232 124.198 122.820 0.243 0.000 2.076 2238 A HA -0.036 4.284 4.320 0.000 0.000 0.220 2238 A C 1.886 179.497 177.584 0.046 0.000 1.160 2238 A CA 2.218 54.376 52.037 0.200 0.000 0.653 2238 A CB -0.968 18.220 19.000 0.314 0.000 0.801 2238 A HN 1.234 nan 8.150 nan 0.000 0.455 2239 H N -1.015 118.102 119.070 0.079 0.000 2.546 2239 H HA 0.113 4.672 4.556 0.005 0.000 0.277 2239 H C 0.823 176.172 175.328 0.034 0.000 1.004 2239 H CA 1.224 57.306 56.048 0.057 0.000 1.231 2239 H CB -0.176 29.619 29.762 0.054 0.000 1.382 2239 H HN 0.478 nan 8.280 nan 0.000 0.580 2240 K N 1.326 121.534 120.400 -0.320 0.000 2.410 2240 K HA 0.248 4.568 4.320 0.000 0.000 0.200 2240 K C -0.282 176.258 176.600 -0.099 0.000 1.023 2240 K CA -0.120 56.056 56.287 -0.186 0.000 1.149 2240 K CB 1.194 33.531 32.500 -0.273 0.000 0.859 2240 K HN 0.021 nan 8.250 nan 0.000 0.514 2241 V N 2.159 122.017 119.914 -0.094 0.000 2.513 2241 V HA 0.348 4.469 4.120 0.000 0.000 0.299 2241 V C -0.027 176.123 176.094 0.093 0.000 1.035 2241 V CA -0.937 61.336 62.300 -0.044 0.000 0.889 2241 V CB 1.641 33.367 31.823 -0.162 0.000 0.988 2241 V HN 0.138 nan 8.190 nan 0.000 0.440 2242 R N 2.467 123.069 120.500 0.171 0.000 2.803 2242 R HA 0.914 5.255 4.340 0.000 0.000 0.276 2242 R C -0.664 175.763 176.300 0.213 0.000 0.978 2242 R CA -0.617 55.591 56.100 0.180 0.000 0.939 2242 R CB 2.286 32.671 30.300 0.140 0.000 1.179 2242 R HN 0.821 nan 8.270 nan 0.000 0.472 2243 A N 0.066 123.007 122.820 0.201 0.000 2.498 2243 A HA 0.911 5.231 4.320 0.000 0.000 0.298 2243 A C -0.732 176.909 177.584 0.095 0.000 1.075 2243 A CA -0.323 51.817 52.037 0.172 0.000 0.714 2243 A CB 2.435 21.510 19.000 0.125 0.000 1.299 2243 A HN 0.757 nan 8.150 nan 0.000 0.407 2244 G N -1.297 107.550 108.800 0.079 0.000 2.523 2244 G HA2 0.876 4.836 3.960 0.000 0.000 0.291 2244 G HA3 0.876 4.836 3.960 0.000 0.000 0.291 2244 G C -0.289 174.651 174.900 0.067 0.000 1.450 2244 G CA 0.257 45.372 45.100 0.025 0.000 0.790 2244 G HN 2.570 nan 8.290 nan 0.000 0.496 2245 G N -0.605 108.214 108.800 0.031 0.000 2.334 2245 G HA2 0.431 4.391 3.960 0.000 0.000 0.566 2245 G HA3 0.431 4.391 3.960 0.000 0.000 0.566 2245 G C -2.020 172.901 174.900 0.035 0.000 1.413 2245 G CA 0.246 45.383 45.100 0.062 0.000 0.993 2245 G HN 0.662 nan 8.290 nan 0.000 0.642 2246 P HA -0.036 nan 4.420 nan 0.000 0.219 2246 P C 1.807 179.117 177.300 0.017 0.000 1.146 2246 P CA 1.827 64.935 63.100 0.013 0.000 0.808 2246 P CB -0.070 31.629 31.700 -0.001 0.000 0.779 2247 G N -0.624 108.213 108.800 0.062 0.000 2.744 2247 G HA2 -0.051 3.909 3.960 0.000 0.000 0.211 2247 G HA3 -0.051 3.909 3.960 0.000 0.000 0.211 2247 G C 1.192 176.142 174.900 0.085 0.000 1.143 2247 G CA 0.013 45.186 45.100 0.121 0.000 0.788 2247 G HN 0.268 nan 8.290 nan 0.000 0.534 2248 L N -0.590 120.554 121.223 -0.131 0.000 2.818 2248 L HA 0.379 4.719 4.340 0.000 0.000 0.243 2248 L C 1.589 178.412 176.870 -0.079 0.000 1.185 2248 L CA 0.166 54.791 54.840 -0.359 0.000 0.988 2248 L CB 0.407 41.975 42.059 -0.817 0.000 1.292 2248 L HN 0.214 nan 8.230 nan 0.000 0.519 2249 E N -0.188 120.011 120.200 -0.001 0.000 2.717 2249 E HA 0.161 4.511 4.350 0.000 0.000 0.204 2249 E C 0.327 176.957 176.600 0.050 0.000 0.911 2249 E CA -0.128 56.296 56.400 0.040 0.000 1.370 2249 E CB 1.199 30.916 29.700 0.030 0.000 1.315 2249 E HN 0.107 nan 8.360 nan 0.000 0.643 2250 R N 0.626 121.152 120.500 0.043 0.000 2.734 2250 R HA 0.809 5.149 4.340 0.000 0.000 0.271 2250 R C -1.827 174.494 176.300 0.033 0.000 1.021 2250 R CA -0.331 55.797 56.100 0.046 0.000 0.893 2250 R CB 1.501 31.821 30.300 0.032 0.000 1.244 2250 R HN 0.032 nan 8.270 nan 0.000 0.464 2251 A N 0.441 123.278 122.820 0.028 0.000 2.568 2251 A HA 0.647 4.967 4.320 0.000 0.000 0.291 2251 A C -1.618 175.956 177.584 -0.016 0.000 1.159 2251 A CA -0.479 51.547 52.037 -0.019 0.000 0.679 2251 A CB 1.821 20.807 19.000 -0.023 0.000 1.285 2251 A HN 0.870 nan 8.150 nan 0.000 0.428 2252 E N 0.173 120.347 120.200 -0.043 0.000 2.331 2252 E HA 0.621 4.971 4.350 0.000 0.000 0.275 2252 E C -0.392 176.188 176.600 -0.032 0.000 0.895 2252 E CA -0.601 55.785 56.400 -0.023 0.000 0.753 2252 E CB 2.016 31.705 29.700 -0.019 0.000 1.216 2252 E HN 1.444 nan 8.360 nan 0.000 0.434 2253 A N 2.221 125.037 122.820 -0.007 0.000 2.546 2253 A HA 0.424 4.744 4.320 0.000 0.000 0.243 2253 A C 1.309 178.887 177.584 -0.010 0.000 1.063 2253 A CA 1.047 53.084 52.037 -0.001 0.000 0.757 2253 A CB -0.693 18.325 19.000 0.030 0.000 0.991 2253 A HN 1.476 nan 8.150 nan 0.000 0.503 2254 G N 0.922 109.714 108.800 -0.014 0.000 2.212 2254 G HA2 -0.196 3.765 3.960 0.000 0.000 0.266 2254 G HA3 -0.196 3.765 3.960 0.000 0.000 0.266 2254 G C 0.245 175.124 174.900 -0.036 0.000 0.978 2254 G CA 0.356 45.447 45.100 -0.016 0.000 0.632 2254 G HN 1.531 nan 8.290 nan 0.000 0.537 2255 V N 2.667 122.549 119.914 -0.053 0.000 2.328 2255 V HA 0.448 4.568 4.120 0.000 0.000 0.278 2255 V C -1.696 174.323 176.094 -0.125 0.000 1.021 2255 V CA -1.619 60.636 62.300 -0.074 0.000 0.838 2255 V CB 1.604 33.390 31.823 -0.063 0.000 0.999 2255 V HN 0.096 nan 8.190 nan 0.000 0.447 2256 P HA 0.131 nan 4.420 nan 0.000 0.261 2256 P C -0.574 176.567 177.300 -0.264 0.000 1.173 2256 P CA 0.518 63.502 63.100 -0.193 0.000 0.760 2256 P CB 0.476 32.093 31.700 -0.137 0.000 0.783 2257 A N 3.048 125.593 122.820 -0.458 0.000 2.371 2257 A HA 0.595 4.915 4.320 0.000 0.000 0.311 2257 A C -0.629 176.681 177.584 -0.457 0.000 1.068 2257 A CA -0.487 51.251 52.037 -0.498 0.000 0.744 2257 A CB 1.234 19.781 19.000 -0.754 0.000 1.239 2257 A HN 0.504 nan 8.150 nan 0.000 0.435 2258 E N 0.368 120.440 120.200 -0.214 0.000 2.266 2258 E HA 0.710 5.060 4.350 0.000 0.000 0.268 2258 E C -1.119 175.504 176.600 0.039 0.000 0.879 2258 E CA -0.392 55.920 56.400 -0.147 0.000 0.762 2258 E CB 2.270 31.894 29.700 -0.126 0.000 1.199 2258 E HN 0.663 nan 8.360 nan 0.000 0.422 2259 F N -0.705 119.191 119.950 -0.090 0.000 2.789 2259 F HA 0.772 5.299 4.527 0.000 0.000 0.319 2259 F C -0.920 174.851 175.800 -0.048 0.000 1.168 2259 F CA -0.945 57.012 58.000 -0.072 0.000 0.934 2259 F CB 1.169 40.109 39.000 -0.101 0.000 1.375 2259 F HN 0.373 nan 8.300 nan 0.000 0.480 2260 S N 0.336 116.185 115.700 0.248 0.000 2.618 2260 S HA 0.883 5.353 4.470 0.000 0.000 0.277 2260 S C -1.490 173.269 174.600 0.265 0.000 1.138 2260 S CA -0.737 57.538 58.200 0.125 0.000 0.844 2260 S CB 2.003 65.265 63.200 0.104 0.000 1.127 2260 S HN 0.806 nan 8.310 nan 0.000 0.474 2261 I N 1.259 121.960 120.570 0.218 0.000 2.619 2261 I HA 0.437 4.607 4.170 0.000 0.000 0.292 2261 I C -1.287 174.988 176.117 0.264 0.000 1.100 2261 I CA -0.493 60.961 61.300 0.255 0.000 1.043 2261 I CB 2.044 40.191 38.000 0.245 0.000 1.239 2261 I HN 0.743 nan 8.210 nan 0.000 0.420 2262 W N 6.043 127.373 121.300 0.051 0.000 2.329 2262 W HA 0.335 4.994 4.660 -0.002 0.000 0.312 2262 W C -0.249 176.252 176.519 -0.030 0.000 1.054 2262 W CA -0.456 56.897 57.345 0.013 0.000 1.245 2262 W CB 1.899 31.364 29.460 0.009 0.000 1.255 2262 W HN 0.742 nan 8.180 nan 0.000 0.436 2263 T N 1.179 115.451 114.554 -0.470 0.000 2.959 2263 T HA 0.091 4.442 4.350 0.000 0.000 0.254 2263 T C 1.416 175.834 174.700 -0.470 0.000 1.003 2263 T CA -0.174 61.696 62.100 -0.383 0.000 0.950 2263 T CB 0.108 68.829 68.868 -0.245 0.000 1.090 2263 T HN 0.521 nan 8.240 nan 0.000 0.503 2264 R N 1.420 121.451 120.500 -0.782 0.000 2.397 2264 R HA 0.056 4.396 4.340 0.000 0.000 0.213 2264 R C 0.834 176.990 176.300 -0.240 0.000 1.102 2264 R CA 0.868 56.644 56.100 -0.540 0.000 1.040 2264 R CB -0.242 29.612 30.300 -0.745 0.000 0.844 2264 R HN 0.346 nan 8.270 nan 0.000 0.478 2265 E N -0.704 119.397 120.200 -0.165 0.000 2.603 2265 E HA 0.203 4.553 4.350 0.000 0.000 0.211 2265 E C 0.514 177.054 176.600 -0.101 0.000 0.995 2265 E CA 0.005 56.394 56.400 -0.019 0.000 0.990 2265 E CB 1.349 31.138 29.700 0.150 0.000 1.036 2265 E HN 0.311 nan 8.360 nan 0.000 0.475 2266 A N -0.627 122.077 122.820 -0.193 0.000 2.498 2266 A HA 0.630 4.950 4.320 0.000 0.000 0.238 2266 A C 1.260 178.795 177.584 -0.082 0.000 1.225 2266 A CA 0.353 52.247 52.037 -0.238 0.000 0.978 2266 A CB 0.093 18.722 19.000 -0.618 0.000 1.142 2266 A HN 0.250 nan 8.150 nan 0.000 0.552 2267 G N 0.067 108.826 108.800 -0.067 0.000 2.539 2267 G HA2 0.210 4.170 3.960 0.000 0.000 0.256 2267 G HA3 0.210 4.170 3.960 0.000 0.000 0.256 2267 G C 0.572 175.522 174.900 0.082 0.000 1.233 2267 G CA -0.096 45.006 45.100 0.004 0.000 0.936 2267 G HN 1.803 nan 8.290 nan 0.000 0.571 2268 A N -0.166 122.708 122.820 0.091 0.000 2.386 2268 A HA 0.873 5.194 4.320 0.000 0.000 0.248 2268 A C 1.193 178.866 177.584 0.148 0.000 1.082 2268 A CA 1.691 53.779 52.037 0.085 0.000 0.789 2268 A CB 0.483 19.499 19.000 0.026 0.000 1.025 2268 A HN 2.820 nan 8.150 nan 0.000 0.490 2269 G N -0.818 108.010 108.800 0.047 0.000 2.351 2269 G HA2 0.563 4.523 3.960 0.000 0.000 0.279 2269 G HA3 0.563 4.523 3.960 0.000 0.000 0.279 2269 G C -0.426 174.344 174.900 -0.217 0.000 1.297 2269 G CA 0.031 45.007 45.100 -0.206 0.000 0.886 2269 G HN 1.673 nan 8.290 nan 0.000 0.493 2270 G N -0.529 108.006 108.800 -0.442 0.000 2.590 2270 G HA2 0.642 4.602 3.960 0.000 0.000 0.310 2270 G HA3 0.642 4.602 3.960 0.000 0.000 0.310 2270 G C -0.970 173.865 174.900 -0.108 0.000 1.347 2270 G CA -0.485 44.483 45.100 -0.219 0.000 0.963 2270 G HN 0.517 nan 8.290 nan 0.000 0.494 2271 L N 1.285 122.540 121.223 0.053 0.000 2.357 2271 L HA 0.798 5.138 4.340 0.000 0.000 0.273 2271 L C 0.504 177.466 176.870 0.153 0.000 1.080 2271 L CA -0.656 54.300 54.840 0.194 0.000 0.803 2271 L CB 1.374 43.610 42.059 0.295 0.000 1.174 2271 L HN 0.667 nan 8.230 nan 0.000 0.443 2272 A N 4.088 127.016 122.820 0.180 0.000 2.393 2272 A HA 0.804 5.124 4.320 0.000 0.000 0.306 2272 A C -1.109 176.591 177.584 0.193 0.000 1.050 2272 A CA -0.381 51.752 52.037 0.160 0.000 0.724 2272 A CB 1.377 20.416 19.000 0.065 0.000 1.248 2272 A HN 0.448 nan 8.150 nan 0.000 0.424 2273 I N 1.447 122.133 120.570 0.193 0.000 2.466 2273 I HA 0.643 4.813 4.170 0.000 0.000 0.289 2273 I C 0.285 176.457 176.117 0.091 0.000 1.026 2273 I CA 0.082 61.471 61.300 0.148 0.000 1.078 2273 I CB 1.977 40.038 38.000 0.101 0.000 1.249 2273 I HN 0.805 nan 8.210 nan 0.000 0.429 2274 A N 5.743 128.606 122.820 0.073 0.000 2.386 2274 A HA 0.917 5.237 4.320 0.000 0.000 0.311 2274 A C -1.354 176.242 177.584 0.019 0.000 1.068 2274 A CA -0.604 51.462 52.037 0.048 0.000 0.743 2274 A CB 1.643 20.677 19.000 0.055 0.000 1.258 2274 A HN 0.382 nan 8.150 nan 0.000 0.429 2275 V N 2.290 122.205 119.914 0.001 0.000 2.409 2275 V HA 0.380 4.500 4.120 0.000 0.000 0.290 2275 V C -0.221 175.915 176.094 0.070 0.000 1.017 2275 V CA -0.391 61.896 62.300 -0.022 0.000 0.841 2275 V CB 1.351 33.090 31.823 -0.140 0.000 1.003 2275 V HN 0.969 nan 8.190 nan 0.000 0.426 2276 E N 2.738 122.996 120.200 0.096 0.000 2.166 2276 E HA 0.755 5.106 4.350 0.000 0.000 0.275 2276 E C 0.164 176.775 176.600 0.019 0.000 0.941 2276 E CA 0.089 56.529 56.400 0.065 0.000 0.784 2276 E CB 2.104 31.826 29.700 0.037 0.000 1.115 2276 E HN 0.937 nan 8.360 nan 0.000 0.399 2277 G N 3.280 112.005 108.800 -0.124 0.000 2.345 2277 G HA2 -0.032 3.928 3.960 0.000 0.000 0.285 2277 G HA3 -0.032 3.928 3.960 0.000 0.000 0.285 2277 G C -2.309 172.325 174.900 -0.443 0.000 1.297 2277 G CA -0.749 44.042 45.100 -0.516 0.000 0.875 2277 G HN 0.411 nan 8.290 nan 0.000 0.506 2278 P HA 0.070 nan 4.420 nan 0.000 0.219 2278 P C 0.878 178.153 177.300 -0.043 0.000 1.146 2278 P CA 2.028 64.981 63.100 -0.244 0.000 0.808 2278 P CB 0.038 31.609 31.700 -0.214 0.000 0.779 2279 S N -2.421 113.340 115.700 0.102 0.000 2.685 2279 S HA 0.511 4.981 4.470 0.000 0.000 0.282 2279 S C -0.681 174.042 174.600 0.204 0.000 1.159 2279 S CA -1.158 57.138 58.200 0.160 0.000 0.833 2279 S CB 1.638 64.941 63.200 0.172 0.000 1.151 2279 S HN 0.007 nan 8.310 nan 0.000 0.485 2280 K N 0.030 120.508 120.400 0.130 0.000 2.258 2280 K HA 0.651 4.971 4.320 0.000 0.000 0.264 2280 K C -0.237 176.430 176.600 0.111 0.000 1.007 2280 K CA -0.504 55.848 56.287 0.107 0.000 0.941 2280 K CB 0.407 32.949 32.500 0.070 0.000 0.966 2280 K HN 0.758 nan 8.250 nan 0.000 0.480 2281 A N 2.709 125.581 122.820 0.087 0.000 2.317 2281 A HA 0.242 4.562 4.320 0.000 0.000 0.327 2281 A C -0.747 176.875 177.584 0.062 0.000 1.178 2281 A CA -0.944 51.135 52.037 0.069 0.000 0.817 2281 A CB 0.553 19.570 19.000 0.028 0.000 1.189 2281 A HN 0.809 nan 8.150 nan 0.000 0.489 2282 E N 1.836 122.076 120.200 0.066 0.000 2.259 2282 E HA 0.497 4.848 4.350 0.000 0.000 0.281 2282 E C -0.975 175.666 176.600 0.068 0.000 1.027 2282 E CA 0.028 56.459 56.400 0.053 0.000 0.838 2282 E CB 1.266 30.988 29.700 0.036 0.000 1.066 2282 E HN 0.545 nan 8.360 nan 0.000 0.401 2283 I N 1.281 121.877 120.570 0.044 0.000 2.730 2283 I HA 0.320 4.490 4.170 0.000 0.000 0.298 2283 I C -0.384 175.726 176.117 -0.012 0.000 1.089 2283 I CA -0.702 60.607 61.300 0.015 0.000 1.041 2283 I CB 2.164 40.161 38.000 -0.005 0.000 1.235 2283 I HN 0.503 nan 8.210 nan 0.000 0.423 2284 S N 3.034 118.686 115.700 -0.080 0.000 2.550 2284 S HA 0.666 5.136 4.470 0.000 0.000 0.270 2284 S C -1.029 173.484 174.600 -0.145 0.000 1.145 2284 S CA -0.868 57.316 58.200 -0.027 0.000 0.852 2284 S CB 1.315 64.520 63.200 0.009 0.000 1.119 2284 S HN 0.321 nan 8.310 nan 0.000 0.465 2285 F N 1.171 121.093 119.950 -0.046 0.000 2.370 2285 F HA 0.556 5.083 4.527 -0.001 0.000 0.324 2285 F C 1.057 176.821 175.800 -0.061 0.000 1.116 2285 F CA -0.227 57.735 58.000 -0.064 0.000 1.123 2285 F CB 0.953 39.928 39.000 -0.042 0.000 1.238 2285 F HN 0.690 nan 8.300 nan 0.000 0.536 2286 E N 1.487 121.754 120.200 0.112 0.000 2.235 2286 E HA 0.119 4.469 4.350 0.000 0.000 0.252 2286 E C -1.820 174.822 176.600 0.069 0.000 0.886 2286 E CA -0.621 55.814 56.400 0.059 0.000 0.767 2286 E CB 0.984 30.683 29.700 -0.003 0.000 1.205 2286 E HN 0.467 nan 8.360 nan 0.000 0.421 2287 D N 4.684 125.120 120.400 0.060 0.000 2.454 2287 D HA 0.161 4.801 4.640 0.000 0.000 0.225 2287 D C -0.495 175.809 176.300 0.007 0.000 1.081 2287 D CA -0.397 53.621 54.000 0.030 0.000 0.864 2287 D CB 0.369 41.172 40.800 0.005 0.000 1.040 2287 D HN 0.382 nan 8.370 nan 0.000 0.517 2288 R N 1.893 122.396 120.500 0.004 0.000 2.893 2288 R HA 0.532 4.872 4.340 0.000 0.000 0.245 2288 R C 0.394 176.691 176.300 -0.005 0.000 1.192 2288 R CA -0.967 55.133 56.100 0.001 0.000 1.077 2288 R CB 0.492 30.795 30.300 0.006 0.000 1.253 2288 R HN -0.089 nan 8.270 nan 0.000 0.505 2289 K N 0.313 120.711 120.400 -0.003 0.000 2.555 2289 K HA -0.016 4.304 4.320 0.000 0.000 0.193 2289 K C 0.310 176.910 176.600 -0.000 0.000 1.032 2289 K CA 0.913 57.197 56.287 -0.004 0.000 1.004 2289 K CB -0.132 32.367 32.500 -0.002 0.000 0.804 2289 K HN 0.505 nan 8.250 nan 0.000 0.496 2290 D N 0.209 120.613 120.400 0.007 0.000 2.234 2290 D HA 0.024 4.665 4.640 0.000 0.000 0.205 2290 D C 1.092 177.392 176.300 -0.000 0.000 0.962 2290 D CA 1.155 55.166 54.000 0.019 0.000 0.855 2290 D CB -0.037 40.789 40.800 0.044 0.000 0.951 2290 D HN 0.276 nan 8.370 nan 0.000 0.500 2291 G N 0.399 109.184 108.800 -0.026 0.000 2.149 2291 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 2291 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 2291 G C 0.155 174.992 174.900 -0.104 0.000 1.018 2291 G CA 0.367 45.419 45.100 -0.079 0.000 0.728 2291 G HN 0.462 nan 8.290 nan 0.000 0.508 2292 S N -1.437 114.250 115.700 -0.021 0.000 2.616 2292 S HA 0.681 5.151 4.470 0.000 0.000 0.277 2292 S C 0.173 174.780 174.600 0.012 0.000 1.234 2292 S CA -0.388 57.826 58.200 0.023 0.000 1.028 2292 S CB 2.594 65.848 63.200 0.089 0.000 0.988 2292 S HN 1.104 nan 8.310 nan 0.000 0.522 2293 C N 2.504 121.826 119.300 0.036 0.000 2.319 2293 C HA 0.835 5.295 4.460 0.000 0.000 0.323 2293 C C 0.590 175.610 174.990 0.050 0.000 1.277 2293 C CA -0.061 58.995 59.018 0.063 0.000 1.517 2293 C CB -0.310 27.482 27.740 0.087 0.000 2.206 2293 C HN 1.090 nan 8.230 nan 0.000 0.486 2294 G N 4.287 113.092 108.800 0.008 0.000 2.420 2294 G HA2 0.676 4.636 3.960 0.000 0.000 0.331 2294 G HA3 0.676 4.636 3.960 0.000 0.000 0.331 2294 G C -1.309 173.421 174.900 -0.283 0.000 1.168 2294 G CA -0.252 44.776 45.100 -0.120 0.000 0.936 2294 G HN 0.757 nan 8.290 nan 0.000 0.479 2295 V N 0.353 119.907 119.914 -0.599 0.000 2.680 2295 V HA 0.854 4.974 4.120 0.000 0.000 0.309 2295 V C 0.188 175.900 176.094 -0.638 0.000 1.052 2295 V CA -0.679 61.133 62.300 -0.814 0.000 0.908 2295 V CB 1.512 32.553 31.823 -1.304 0.000 1.001 2295 V HN 1.199 nan 8.190 nan 0.000 0.431 2296 A N 3.924 126.509 122.820 -0.392 0.000 2.449 2296 A HA 0.984 5.304 4.320 0.000 0.000 0.302 2296 A C -1.421 176.096 177.584 -0.111 0.000 1.048 2296 A CA -0.570 51.308 52.037 -0.265 0.000 0.708 2296 A CB 1.762 20.639 19.000 -0.206 0.000 1.274 2296 A HN 1.328 nan 8.150 nan 0.000 0.410 2297 Y N -1.102 119.122 120.300 -0.127 0.000 2.597 2297 Y HA 0.784 5.334 4.550 -0.000 0.000 0.340 2297 Y C -1.376 174.477 175.900 -0.079 0.000 1.097 2297 Y CA -1.503 56.543 58.100 -0.090 0.000 1.037 2297 Y CB 1.449 39.871 38.460 -0.063 0.000 1.305 2297 Y HN 0.476 nan 8.280 nan 0.000 0.463 2298 V N 3.491 123.471 119.914 0.110 0.000 2.524 2298 V HA 0.618 4.738 4.120 0.000 0.000 0.297 2298 V C -0.503 175.631 176.094 0.067 0.000 1.035 2298 V CA -0.618 61.693 62.300 0.019 0.000 0.867 2298 V CB 1.221 33.034 31.823 -0.017 0.000 1.004 2298 V HN 0.977 nan 8.190 nan 0.000 0.426 2299 V N 2.535 122.465 119.914 0.027 0.000 2.769 2299 V HA 0.616 4.737 4.120 0.000 0.000 0.312 2299 V C 0.265 176.363 176.094 0.008 0.000 1.058 2299 V CA -0.471 61.822 62.300 -0.012 0.000 0.952 2299 V CB 2.229 33.911 31.823 -0.236 0.000 1.019 2299 V HN 0.712 nan 8.190 nan 0.000 0.445 2300 Q N 0.373 120.208 119.800 0.058 0.000 2.282 2300 Q HA 0.369 4.709 4.340 0.000 0.000 0.206 2300 Q C -0.374 175.677 176.000 0.085 0.000 0.878 2300 Q CA 0.215 56.053 55.803 0.058 0.000 0.944 2300 Q CB 0.843 29.612 28.738 0.052 0.000 1.100 2300 Q HN 0.827 nan 8.270 nan 0.000 0.509 2301 E N 1.259 121.549 120.200 0.150 0.000 2.218 2301 E HA 0.378 4.728 4.350 0.000 0.000 0.263 2301 E C -2.529 174.220 176.600 0.250 0.000 0.879 2301 E CA -2.303 54.203 56.400 0.177 0.000 0.762 2301 E CB 1.997 31.804 29.700 0.178 0.000 1.166 2301 E HN -0.110 nan 8.360 nan 0.000 0.415 2302 P HA 0.118 nan 4.420 nan 0.000 0.268 2302 P C 0.182 177.609 177.300 0.211 0.000 1.189 2302 P CA 0.652 63.852 63.100 0.168 0.000 0.771 2302 P CB 0.532 32.288 31.700 0.094 0.000 0.822 2303 G N 0.733 109.659 108.800 0.209 0.000 2.346 2303 G HA2 0.077 4.037 3.960 0.000 0.000 0.294 2303 G HA3 0.077 4.037 3.960 0.000 0.000 0.294 2303 G C -1.950 173.043 174.900 0.156 0.000 1.294 2303 G CA -0.787 44.378 45.100 0.109 0.000 0.962 2303 G HN 0.405 nan 8.290 nan 0.000 0.508 2304 D N 0.337 120.748 120.400 0.018 0.000 2.392 2304 D HA 0.634 5.274 4.640 0.000 0.000 0.228 2304 D C -0.564 175.730 176.300 -0.010 0.000 1.074 2304 D CA 0.153 54.193 54.000 0.067 0.000 0.838 2304 D CB 0.775 41.594 40.800 0.031 0.000 1.067 2304 D HN 0.341 nan 8.370 nan 0.000 0.511 2305 Y N 0.779 121.093 120.300 0.024 0.000 2.596 2305 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 2305 Y C 0.513 176.418 175.900 0.009 0.000 1.167 2305 Y CA -0.835 57.270 58.100 0.010 0.000 1.246 2305 Y CB 1.330 39.790 38.460 0.001 0.000 1.347 2305 Y HN 0.167 nan 8.280 nan 0.000 0.515 2306 E N 0.411 120.717 120.200 0.177 0.000 2.290 2306 E HA 0.491 4.841 4.350 0.000 0.000 0.274 2306 E C -1.774 174.877 176.600 0.086 0.000 0.889 2306 E CA -0.716 55.752 56.400 0.113 0.000 0.760 2306 E CB 2.648 32.394 29.700 0.077 0.000 1.206 2306 E HN 0.224 nan 8.360 nan 0.000 0.419 2307 V N 2.497 122.465 119.914 0.091 0.000 2.347 2307 V HA 0.282 4.403 4.120 0.000 0.000 0.280 2307 V C -0.214 175.994 176.094 0.190 0.000 1.021 2307 V CA -0.524 61.797 62.300 0.035 0.000 0.847 2307 V CB 1.456 33.200 31.823 -0.132 0.000 0.990 2307 V HN 0.596 nan 8.190 nan 0.000 0.444 2308 S N 3.860 119.663 115.700 0.172 0.000 2.541 2308 S HA 0.699 5.169 4.470 0.000 0.000 0.283 2308 S C -0.339 174.402 174.600 0.235 0.000 1.196 2308 S CA -0.583 57.776 58.200 0.265 0.000 1.062 2308 S CB 1.830 65.164 63.200 0.223 0.000 1.009 2308 S HN 0.463 nan 8.310 nan 0.000 0.502 2309 V N 4.259 124.359 119.914 0.310 0.000 2.447 2309 V HA 0.392 4.512 4.120 0.000 0.000 0.292 2309 V C -0.437 175.788 176.094 0.219 0.000 1.021 2309 V CA -0.800 61.661 62.300 0.269 0.000 0.850 2309 V CB 1.224 33.240 31.823 0.321 0.000 1.005 2309 V HN 0.890 nan 8.190 nan 0.000 0.426 2310 K N 4.048 124.520 120.400 0.119 0.000 2.267 2310 K HA 0.780 5.101 4.320 0.000 0.000 0.246 2310 K C -1.337 175.375 176.600 0.187 0.000 0.954 2310 K CA -0.744 55.587 56.287 0.073 0.000 0.824 2310 K CB 2.784 35.200 32.500 -0.139 0.000 1.167 2310 K HN 0.380 nan 8.250 nan 0.000 0.431 2311 F N 2.481 122.453 119.950 0.036 0.000 2.477 2311 F HA 0.312 4.839 4.527 0.001 0.000 0.335 2311 F C -0.438 175.370 175.800 0.014 0.000 1.130 2311 F CA -0.534 57.486 58.000 0.034 0.000 0.948 2311 F CB 0.942 39.967 39.000 0.041 0.000 1.154 2311 F HN 0.734 nan 8.300 nan 0.000 0.439 2312 N N 4.948 123.357 118.700 -0.485 0.000 2.725 2312 N HA -0.271 4.469 4.740 0.000 0.000 0.251 2312 N C 0.534 175.960 175.510 -0.139 0.000 1.031 2312 N CA 1.533 54.360 53.050 -0.372 0.000 0.720 2312 N CB -0.990 37.221 38.487 -0.461 0.000 0.930 2312 N HN 0.999 nan 8.380 nan 0.000 0.543 2313 E N -2.436 117.705 120.200 -0.099 0.000 4.586 2313 E HA -0.274 4.076 4.350 0.000 0.000 0.271 2313 E C -0.487 176.085 176.600 -0.047 0.000 0.767 2313 E CA 2.056 58.418 56.400 -0.064 0.000 1.491 2313 E CB -0.513 29.155 29.700 -0.054 0.000 1.758 2313 E HN 0.606 nan 8.360 nan 0.000 0.398 2314 E N 1.344 121.550 120.200 0.010 0.000 2.373 2314 E HA 0.077 4.428 4.350 0.000 0.000 0.267 2314 E C 0.080 176.725 176.600 0.075 0.000 1.032 2314 E CA -0.016 56.423 56.400 0.066 0.000 0.889 2314 E CB 0.349 30.127 29.700 0.131 0.000 0.984 2314 E HN 0.215 nan 8.360 nan 0.000 0.425 2315 H N 1.821 120.948 119.070 0.097 0.000 2.897 2315 H HA 0.058 4.613 4.556 -0.001 0.000 0.347 2315 H C 0.641 176.039 175.328 0.116 0.000 1.068 2315 H CA 0.150 56.256 56.048 0.097 0.000 1.426 2315 H CB 0.471 30.262 29.762 0.048 0.000 1.410 2315 H HN 0.448 nan 8.280 nan 0.000 0.597 2316 I N 1.281 122.021 120.570 0.282 0.000 2.834 2316 I HA 0.346 4.516 4.170 0.000 0.000 0.305 2316 I C -2.344 173.866 176.117 0.155 0.000 1.008 2316 I CA -2.405 59.025 61.300 0.216 0.000 1.273 2316 I CB 0.380 38.514 38.000 0.223 0.000 1.432 2316 I HN 0.224 nan 8.210 nan 0.000 0.557 2317 P HA -0.005 nan 4.420 nan 0.000 0.261 2317 P C -0.844 176.443 177.300 -0.021 0.000 1.173 2317 P CA 0.703 63.836 63.100 0.054 0.000 0.760 2317 P CB 0.107 31.852 31.700 0.075 0.000 0.783 2318 D N -0.767 119.536 120.400 -0.161 0.000 3.090 2318 D HA -0.141 4.499 4.640 0.000 0.000 0.215 2318 D C -0.071 175.682 176.300 -0.912 0.000 1.140 2318 D CA 1.115 54.862 54.000 -0.422 0.000 0.937 2318 D CB -1.453 39.143 40.800 -0.339 0.000 1.108 2318 D HN 0.390 nan 8.370 nan 0.000 0.420 2319 S N 0.707 116.097 115.700 -0.516 0.000 2.489 2319 S HA 0.567 5.038 4.470 0.000 0.000 0.291 2319 S C -2.243 172.062 174.600 -0.492 0.000 1.151 2319 S CA -1.116 56.836 58.200 -0.413 0.000 1.082 2319 S CB 1.842 65.201 63.200 0.265 0.000 1.019 2319 S HN -0.089 nan 8.310 nan 0.000 0.492 2320 P HA 0.385 nan 4.420 nan 0.000 0.277 2320 P C -1.231 175.894 177.300 -0.292 0.000 1.271 2320 P CA -0.427 62.593 63.100 -0.134 0.000 0.795 2320 P CB 0.347 32.034 31.700 -0.023 0.000 1.101 2321 F N -1.090 118.833 119.950 -0.046 0.000 2.493 2321 F HA 0.255 4.782 4.527 0.000 0.000 0.329 2321 F C 0.054 175.835 175.800 -0.032 0.000 1.126 2321 F CA -0.930 57.035 58.000 -0.058 0.000 0.937 2321 F CB 1.720 40.655 39.000 -0.108 0.000 1.146 2321 F HN -0.092 nan 8.300 nan 0.000 0.442 2322 V N 4.368 124.363 119.914 0.135 0.000 2.408 2322 V HA 0.346 4.466 4.120 0.000 0.000 0.267 2322 V C -0.257 175.908 176.094 0.117 0.000 1.047 2322 V CA -0.586 61.773 62.300 0.098 0.000 0.937 2322 V CB 0.876 32.729 31.823 0.050 0.000 0.999 2322 V HN 0.498 nan 8.190 nan 0.000 0.472 2323 V N 7.728 127.721 119.914 0.131 0.000 2.325 2323 V HA 0.330 4.451 4.120 0.000 0.000 0.280 2323 V C -2.451 173.736 176.094 0.156 0.000 1.016 2323 V CA -1.858 60.522 62.300 0.133 0.000 0.818 2323 V CB 1.810 33.711 31.823 0.130 0.000 1.019 2323 V HN 0.722 nan 8.190 nan 0.000 0.434 2324 P HA 0.152 nan 4.420 nan 0.000 0.270 2324 P C -0.544 176.827 177.300 0.118 0.000 1.242 2324 P CA 0.182 63.352 63.100 0.117 0.000 0.768 2324 P CB 0.710 32.456 31.700 0.077 0.000 0.820 2325 V N 4.060 124.070 119.914 0.159 0.000 2.334 2325 V HA 0.576 4.696 4.120 0.000 0.000 0.281 2325 V C 0.518 176.672 176.094 0.100 0.000 1.016 2325 V CA -0.586 61.782 62.300 0.114 0.000 0.832 2325 V CB 0.972 32.849 31.823 0.090 0.000 0.999 2325 V HN 0.591 nan 8.190 nan 0.000 0.439 2326 A N 3.978 126.833 122.820 0.059 0.000 2.256 2326 A HA 0.797 5.117 4.320 0.000 0.000 0.318 2326 A C 0.442 178.049 177.584 0.039 0.000 1.103 2326 A CA -0.408 51.659 52.037 0.049 0.000 0.860 2326 A CB 0.958 19.979 19.000 0.035 0.000 1.182 2326 A HN 0.645 nan 8.150 nan 0.000 0.501 2327 S N 1.328 117.049 115.700 0.035 0.000 2.585 2327 S HA 0.475 4.945 4.470 0.000 0.000 0.273 2327 S C -1.819 172.792 174.600 0.018 0.000 1.339 2327 S CA -0.513 57.704 58.200 0.029 0.000 1.028 2327 S CB 0.112 63.328 63.200 0.027 0.000 0.906 2327 S HN 0.691 nan 8.310 nan 0.000 0.528 2328 P HA 0.000 nan 4.420 nan 0.000 0.216 2328 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2328 P CB 0.000 31.703 31.700 0.004 0.000 0.726