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_B DATA FIRST_RESID 2236 DATA SEQUENCE GGAHKVRAGG PGLERAEAGV PAEFSIWTRE AGAGGLAIAV EGPSKAEISF DATA SEQUENCE EDRKDGSCGV AYVVQEPGDY EVSVKFNEEH IPDSPFVVPV ASPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2236 G HA2 0.000 nan 3.960 nan 0.000 0.244 2236 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2236 G C 0.000 175.090 174.900 0.317 0.000 0.946 2236 G CA 0.000 45.225 45.100 0.209 0.000 0.502 2237 G N 0.149 109.151 108.800 0.337 0.000 5.259 2237 G HA2 0.039 3.998 3.960 -0.002 0.000 0.288 2237 G HA3 0.039 3.998 3.960 -0.002 0.000 0.288 2237 G C 1.853 176.833 174.900 0.133 0.000 1.534 2237 G CA 1.988 47.258 45.100 0.284 0.000 1.031 2237 G HN 2.245 nan 8.290 nan 0.000 0.724 2238 A N 0.907 123.932 122.820 0.341 0.000 1.902 2238 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 2238 A C 2.049 179.709 177.584 0.125 0.000 1.181 2238 A CA 2.706 54.894 52.037 0.251 0.000 0.623 2238 A CB -1.087 18.100 19.000 0.312 0.000 0.818 2238 A HN 1.605 nan 8.150 nan 0.000 0.443 2239 H N -0.281 118.823 119.070 0.056 0.000 2.518 2239 H HA 0.005 4.560 4.556 -0.002 0.000 0.292 2239 H C 1.156 176.493 175.328 0.015 0.000 1.068 2239 H CA 1.564 57.636 56.048 0.040 0.000 1.275 2239 H CB -0.337 29.448 29.762 0.038 0.000 1.375 2239 H HN 0.498 nan 8.280 nan 0.000 0.563 2240 K N 0.815 120.915 120.400 -0.500 0.000 2.426 2240 K HA 0.183 4.501 4.320 -0.002 0.000 0.193 2240 K C 0.181 176.658 176.600 -0.205 0.000 1.028 2240 K CA -0.028 56.013 56.287 -0.410 0.000 1.047 2240 K CB 0.855 33.092 32.500 -0.438 0.000 0.821 2240 K HN 0.030 nan 8.250 nan 0.000 0.513 2241 V N 2.070 121.895 119.914 -0.148 0.000 2.644 2241 V HA 0.255 4.374 4.120 -0.002 0.000 0.295 2241 V C 0.116 176.255 176.094 0.075 0.000 1.053 2241 V CA -0.686 61.581 62.300 -0.056 0.000 0.987 2241 V CB 1.449 33.218 31.823 -0.091 0.000 1.006 2241 V HN 0.134 nan 8.190 nan 0.000 0.472 2242 R N 2.298 122.898 120.500 0.168 0.000 2.628 2242 R HA 0.837 5.176 4.340 -0.002 0.000 0.288 2242 R C -0.746 175.787 176.300 0.388 0.000 0.980 2242 R CA -0.475 55.786 56.100 0.270 0.000 0.891 2242 R CB 1.926 32.376 30.300 0.250 0.000 1.188 2242 R HN 0.827 nan 8.270 nan 0.000 0.450 2243 A N 0.592 123.627 122.820 0.358 0.000 2.454 2243 A HA 0.940 5.259 4.320 -0.002 0.000 0.302 2243 A C -0.668 177.081 177.584 0.275 0.000 1.079 2243 A CA -0.498 51.718 52.037 0.298 0.000 0.731 2243 A CB 2.351 21.507 19.000 0.260 0.000 1.299 2243 A HN 0.717 nan 8.150 nan 0.000 0.413 2244 G N -1.148 107.801 108.800 0.249 0.000 2.667 2244 G HA2 0.834 4.793 3.960 -0.002 0.000 0.294 2244 G HA3 0.834 4.793 3.960 -0.002 0.000 0.294 2244 G C -0.485 174.511 174.900 0.161 0.000 1.467 2244 G CA 0.307 45.512 45.100 0.175 0.000 0.852 2244 G HN 2.206 nan 8.290 nan 0.000 0.521 2245 G N 0.126 108.970 108.800 0.073 0.000 2.328 2245 G HA2 0.546 4.505 3.960 -0.002 0.000 0.299 2245 G HA3 0.546 4.505 3.960 -0.002 0.000 0.299 2245 G C -2.509 172.398 174.900 0.011 0.000 1.435 2245 G CA 0.125 45.279 45.100 0.090 0.000 0.865 2245 G HN 0.471 nan 8.290 nan 0.000 0.601 2246 P HA 0.023 nan 4.420 nan 0.000 0.216 2246 P C 2.112 179.392 177.300 -0.034 0.000 1.153 2246 P CA 1.785 64.877 63.100 -0.013 0.000 0.848 2246 P CB -0.010 31.682 31.700 -0.014 0.000 0.787 2247 G N -0.328 108.473 108.800 0.002 0.000 2.537 2247 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.220 2247 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.220 2247 G C 1.018 175.859 174.900 -0.099 0.000 1.111 2247 G CA 0.546 45.659 45.100 0.023 0.000 0.748 2247 G HN 0.289 nan 8.290 nan 0.000 0.564 2248 L N -0.189 120.871 121.223 -0.271 0.000 2.910 2248 L HA 0.323 4.662 4.340 -0.002 0.000 0.252 2248 L C 1.628 178.369 176.870 -0.214 0.000 1.195 2248 L CA 0.100 54.659 54.840 -0.469 0.000 1.003 2248 L CB 0.187 41.653 42.059 -0.987 0.000 1.328 2248 L HN 0.398 nan 8.230 nan 0.000 0.540 2249 E N 0.232 120.375 120.200 -0.096 0.000 2.661 2249 E HA 0.203 4.552 4.350 -0.002 0.000 0.202 2249 E C -0.050 176.546 176.600 -0.006 0.000 0.911 2249 E CA -0.332 56.050 56.400 -0.030 0.000 1.581 2249 E CB 0.688 30.374 29.700 -0.024 0.000 1.667 2249 E HN 0.253 nan 8.360 nan 0.000 0.911 2250 R N 0.924 121.414 120.500 -0.016 0.000 2.690 2250 R HA 0.841 5.180 4.340 -0.002 0.000 0.269 2250 R C -1.457 174.823 176.300 -0.033 0.000 1.037 2250 R CA -0.431 55.662 56.100 -0.011 0.000 0.877 2250 R CB 1.253 31.549 30.300 -0.006 0.000 1.255 2250 R HN 0.171 nan 8.270 nan 0.000 0.467 2251 A N 0.269 123.063 122.820 -0.043 0.000 2.569 2251 A HA 0.755 5.074 4.320 -0.002 0.000 0.290 2251 A C -1.425 176.113 177.584 -0.076 0.000 1.136 2251 A CA -0.889 51.098 52.037 -0.084 0.000 0.710 2251 A CB 1.727 20.651 19.000 -0.127 0.000 1.303 2251 A HN 0.712 nan 8.150 nan 0.000 0.413 2252 E N 0.510 120.657 120.200 -0.089 0.000 2.183 2252 E HA 0.537 4.886 4.350 -0.002 0.000 0.271 2252 E C -0.212 176.344 176.600 -0.075 0.000 0.919 2252 E CA -0.820 55.541 56.400 -0.065 0.000 0.781 2252 E CB 2.016 31.684 29.700 -0.052 0.000 1.140 2252 E HN 0.905 nan 8.360 nan 0.000 0.402 2253 A N 1.960 124.750 122.820 -0.049 0.000 2.561 2253 A HA 0.326 4.645 4.320 -0.002 0.000 0.251 2253 A C 1.255 178.821 177.584 -0.030 0.000 1.062 2253 A CA 1.181 53.197 52.037 -0.034 0.000 0.761 2253 A CB -0.674 18.326 19.000 0.000 0.000 0.986 2253 A HN 0.904 nan 8.150 nan 0.000 0.510 2254 G N 1.172 109.954 108.800 -0.031 0.000 2.258 2254 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.233 2254 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.233 2254 G C 0.276 175.151 174.900 -0.041 0.000 1.006 2254 G CA 0.142 45.228 45.100 -0.023 0.000 0.620 2254 G HN 1.486 nan 8.290 nan 0.000 0.511 2255 V N 2.940 122.815 119.914 -0.065 0.000 2.435 2255 V HA 0.553 4.672 4.120 -0.002 0.000 0.290 2255 V C -1.747 174.268 176.094 -0.131 0.000 1.030 2255 V CA -1.596 60.657 62.300 -0.079 0.000 0.881 2255 V CB 1.730 33.514 31.823 -0.066 0.000 0.983 2255 V HN 0.127 nan 8.190 nan 0.000 0.445 2256 P HA 0.102 nan 4.420 nan 0.000 0.263 2256 P C -0.853 176.283 177.300 -0.273 0.000 1.175 2256 P CA 0.339 63.324 63.100 -0.192 0.000 0.761 2256 P CB 0.419 32.045 31.700 -0.123 0.000 0.794 2257 A N 2.980 125.500 122.820 -0.500 0.000 2.291 2257 A HA 0.497 4.816 4.320 -0.002 0.000 0.311 2257 A C -0.436 176.965 177.584 -0.304 0.000 1.224 2257 A CA -0.472 51.269 52.037 -0.493 0.000 0.821 2257 A CB 0.515 19.054 19.000 -0.770 0.000 1.172 2257 A HN 0.480 nan 8.150 nan 0.000 0.494 2258 E N 1.178 121.331 120.200 -0.080 0.000 2.212 2258 E HA 0.786 5.135 4.350 -0.002 0.000 0.270 2258 E C -0.562 176.160 176.600 0.204 0.000 0.956 2258 E CA -0.395 56.012 56.400 0.013 0.000 0.825 2258 E CB 1.599 31.265 29.700 -0.057 0.000 1.167 2258 E HN 0.685 nan 8.360 nan 0.000 0.400 2259 F N -2.167 117.734 119.950 -0.081 0.000 2.877 2259 F HA 0.779 5.304 4.527 -0.002 0.000 0.319 2259 F C -0.975 174.713 175.800 -0.187 0.000 1.174 2259 F CA -1.034 56.898 58.000 -0.114 0.000 0.903 2259 F CB 1.064 39.991 39.000 -0.122 0.000 1.357 2259 F HN 0.280 nan 8.300 nan 0.000 0.472 2260 S N 0.396 115.957 115.700 -0.231 0.000 2.599 2260 S HA 0.869 5.338 4.470 -0.002 0.000 0.294 2260 S C -1.287 172.915 174.600 -0.664 0.000 1.094 2260 S CA -0.591 57.226 58.200 -0.638 0.000 0.931 2260 S CB 1.891 64.558 63.200 -0.888 0.000 1.093 2260 S HN 0.538 nan 8.310 nan 0.000 0.488 2261 I N 1.591 121.684 120.570 -0.794 0.000 2.545 2261 I HA 0.462 4.631 4.170 -0.002 0.000 0.292 2261 I C -1.139 174.575 176.117 -0.671 0.000 1.040 2261 I CA -0.318 60.691 61.300 -0.486 0.000 1.068 2261 I CB 1.540 39.451 38.000 -0.148 0.000 1.251 2261 I HN 0.485 nan 8.210 nan 0.000 0.424 2262 W N 4.660 125.964 121.300 0.007 0.000 2.471 2262 W HA 0.315 4.975 4.660 -0.001 0.000 0.318 2262 W C 0.687 177.178 176.519 -0.045 0.000 1.034 2262 W CA -0.688 56.644 57.345 -0.023 0.000 1.224 2262 W CB 1.919 31.365 29.460 -0.024 0.000 1.335 2262 W HN 0.658 nan 8.180 nan 0.000 0.452 2263 T N 0.083 114.697 114.554 0.099 0.000 2.953 2263 T HA 0.001 4.350 4.350 -0.002 0.000 0.247 2263 T C 0.825 175.498 174.700 -0.045 0.000 1.029 2263 T CA -0.011 62.069 62.100 -0.034 0.000 1.144 2263 T CB -0.053 68.789 68.868 -0.043 0.000 0.870 2263 T HN 0.278 nan 8.240 nan 0.000 0.446 2264 R N 3.170 123.685 120.500 0.024 0.000 2.466 2264 R HA 0.040 4.379 4.340 -0.002 0.000 0.280 2264 R C 1.058 177.340 176.300 -0.029 0.000 0.926 2264 R CA 1.104 57.209 56.100 0.008 0.000 1.127 2264 R CB -0.537 29.785 30.300 0.037 0.000 0.871 2264 R HN 0.822 nan 8.270 nan 0.000 0.421 2265 E N -0.981 119.192 120.200 -0.045 0.000 4.146 2265 E HA -0.196 4.153 4.350 -0.002 0.000 0.388 2265 E C -0.698 175.841 176.600 -0.102 0.000 0.536 2265 E CA 0.659 57.020 56.400 -0.065 0.000 1.655 2265 E CB -1.380 28.278 29.700 -0.071 0.000 1.924 2265 E HN 0.661 nan 8.360 nan 0.000 0.422 2266 A N 1.868 124.593 122.820 -0.158 0.000 2.257 2266 A HA 0.756 5.075 4.320 -0.002 0.000 0.289 2266 A C 1.131 178.662 177.584 -0.088 0.000 1.095 2266 A CA 0.313 52.211 52.037 -0.233 0.000 0.836 2266 A CB 0.655 19.306 19.000 -0.582 0.000 1.111 2266 A HN 0.580 nan 8.150 nan 0.000 0.497 2267 G N -0.846 107.971 108.800 0.029 0.000 2.332 2267 G HA2 0.499 4.457 3.960 -0.002 0.000 0.311 2267 G HA3 0.499 4.457 3.960 -0.002 0.000 0.311 2267 G C 0.266 175.321 174.900 0.258 0.000 1.392 2267 G CA 0.485 45.693 45.100 0.180 0.000 1.110 2267 G HN 1.804 nan 8.290 nan 0.000 0.594 2268 A N -2.889 120.112 122.820 0.303 0.000 2.454 2268 A HA 0.884 5.203 4.320 -0.002 0.000 0.302 2268 A C 0.384 178.103 177.584 0.224 0.000 1.079 2268 A CA 0.581 52.801 52.037 0.306 0.000 0.731 2268 A CB 1.586 20.682 19.000 0.159 0.000 1.299 2268 A HN 2.149 nan 8.150 nan 0.000 0.413 2269 G N -0.163 108.724 108.800 0.145 0.000 2.445 2269 G HA2 0.543 4.502 3.960 -0.002 0.000 0.104 2269 G HA3 0.543 4.502 3.960 -0.002 0.000 0.104 2269 G C 0.093 174.935 174.900 -0.097 0.000 0.958 2269 G CA 0.654 45.703 45.100 -0.084 0.000 1.324 2269 G HN 2.038 nan 8.290 nan 0.000 0.549 2270 G N -0.175 108.444 108.800 -0.301 0.000 2.684 2270 G HA2 0.632 4.591 3.960 -0.002 0.000 0.289 2270 G HA3 0.632 4.591 3.960 -0.002 0.000 0.289 2270 G C -1.999 172.854 174.900 -0.078 0.000 1.416 2270 G CA -0.360 44.663 45.100 -0.128 0.000 1.235 2270 G HN 0.715 nan 8.290 nan 0.000 0.576 2271 L N 1.861 123.174 121.223 0.151 0.000 2.309 2271 L HA 0.902 5.241 4.340 -0.002 0.000 0.282 2271 L C 0.307 177.272 176.870 0.159 0.000 1.036 2271 L CA -0.475 54.518 54.840 0.255 0.000 0.806 2271 L CB 1.490 43.770 42.059 0.369 0.000 1.220 2271 L HN 0.888 nan 8.230 nan 0.000 0.429 2272 A N 5.160 128.065 122.820 0.142 0.000 2.515 2272 A HA 0.860 5.179 4.320 -0.002 0.000 0.298 2272 A C -1.384 176.279 177.584 0.132 0.000 1.059 2272 A CA -0.436 51.639 52.037 0.063 0.000 0.698 2272 A CB 1.189 20.188 19.000 -0.001 0.000 1.289 2272 A HN 0.543 nan 8.150 nan 0.000 0.404 2273 I N 0.666 121.298 120.570 0.104 0.000 2.608 2273 I HA 0.726 4.895 4.170 -0.002 0.000 0.295 2273 I C 0.177 176.348 176.117 0.090 0.000 1.049 2273 I CA -0.429 60.969 61.300 0.164 0.000 1.063 2273 I CB 2.348 40.496 38.000 0.246 0.000 1.248 2273 I HN 0.859 nan 8.210 nan 0.000 0.424 2274 A N 4.929 127.799 122.820 0.084 0.000 2.486 2274 A HA 0.888 5.207 4.320 -0.002 0.000 0.300 2274 A C -1.440 176.146 177.584 0.003 0.000 1.048 2274 A CA -0.593 51.467 52.037 0.038 0.000 0.696 2274 A CB 1.828 20.855 19.000 0.045 0.000 1.278 2274 A HN 0.387 nan 8.150 nan 0.000 0.405 2275 V N 1.615 121.517 119.914 -0.020 0.000 2.444 2275 V HA 0.515 4.634 4.120 -0.002 0.000 0.294 2275 V C -0.149 175.960 176.094 0.025 0.000 1.022 2275 V CA -0.451 61.830 62.300 -0.032 0.000 0.850 2275 V CB 1.407 33.163 31.823 -0.113 0.000 0.992 2275 V HN 0.954 nan 8.190 nan 0.000 0.426 2276 E N 3.262 123.476 120.200 0.024 0.000 2.158 2276 E HA 0.739 5.088 4.350 -0.002 0.000 0.271 2276 E C 0.048 176.576 176.600 -0.119 0.000 0.911 2276 E CA -0.022 56.363 56.400 -0.026 0.000 0.767 2276 E CB 1.791 31.476 29.700 -0.025 0.000 1.120 2276 E HN 0.945 nan 8.360 nan 0.000 0.405 2277 G N 3.526 112.163 108.800 -0.272 0.000 2.335 2277 G HA2 0.091 4.050 3.960 -0.002 0.000 0.291 2277 G HA3 0.091 4.050 3.960 -0.002 0.000 0.291 2277 G C -2.461 172.098 174.900 -0.568 0.000 1.261 2277 G CA -0.635 44.091 45.100 -0.623 0.000 0.871 2277 G HN 0.448 nan 8.290 nan 0.000 0.491 2278 P HA 0.219 nan 4.420 nan 0.000 0.263 2278 P C 0.155 177.378 177.300 -0.128 0.000 1.386 2278 P CA 1.150 64.076 63.100 -0.289 0.000 0.797 2278 P CB 0.143 31.726 31.700 -0.195 0.000 1.381 2279 S N -1.495 114.148 115.700 -0.096 0.000 2.578 2279 S HA 0.304 4.773 4.470 -0.002 0.000 0.272 2279 S C -0.896 173.789 174.600 0.142 0.000 1.145 2279 S CA -0.989 57.268 58.200 0.094 0.000 0.835 2279 S CB 1.503 64.836 63.200 0.222 0.000 1.104 2279 S HN 0.033 nan 8.310 nan 0.000 0.458 2280 K N 1.112 121.581 120.400 0.115 0.000 2.286 2280 K HA 0.607 4.926 4.320 -0.002 0.000 0.256 2280 K C -0.307 176.386 176.600 0.155 0.000 0.999 2280 K CA 0.233 56.582 56.287 0.104 0.000 0.908 2280 K CB 0.454 32.998 32.500 0.073 0.000 0.981 2280 K HN 0.891 nan 8.250 nan 0.000 0.500 2281 A N 2.747 125.646 122.820 0.130 0.000 2.393 2281 A HA 0.345 4.664 4.320 -0.002 0.000 0.306 2281 A C -1.477 176.183 177.584 0.127 0.000 1.050 2281 A CA -0.828 51.302 52.037 0.156 0.000 0.724 2281 A CB 1.326 20.409 19.000 0.138 0.000 1.248 2281 A HN 0.698 nan 8.150 nan 0.000 0.424 2282 E N 1.997 122.285 120.200 0.146 0.000 2.081 2282 E HA 0.442 4.791 4.350 -0.002 0.000 0.276 2282 E C -1.081 175.612 176.600 0.155 0.000 0.950 2282 E CA 0.056 56.525 56.400 0.115 0.000 0.776 2282 E CB 1.317 31.067 29.700 0.084 0.000 1.094 2282 E HN 0.537 nan 8.360 nan 0.000 0.402 2283 I N 2.164 122.812 120.570 0.131 0.000 2.389 2283 I HA 0.168 4.337 4.170 -0.002 0.000 0.288 2283 I C -0.028 176.165 176.117 0.127 0.000 0.999 2283 I CA -0.497 60.901 61.300 0.163 0.000 1.129 2283 I CB 1.519 39.600 38.000 0.135 0.000 1.288 2283 I HN 0.274 nan 8.210 nan 0.000 0.444 2284 S N 5.749 121.530 115.700 0.135 0.000 2.532 2284 S HA 0.721 5.190 4.470 -0.002 0.000 0.301 2284 S C -0.874 173.823 174.600 0.162 0.000 1.083 2284 S CA -0.765 57.509 58.200 0.123 0.000 1.025 2284 S CB 2.201 65.440 63.200 0.066 0.000 1.056 2284 S HN 0.468 nan 8.310 nan 0.000 0.494 2285 F N 0.565 120.487 119.950 -0.046 0.000 2.565 2285 F HA 0.605 5.131 4.527 -0.001 0.000 0.313 2285 F C -0.712 175.045 175.800 -0.072 0.000 1.091 2285 F CA -0.434 57.525 58.000 -0.068 0.000 0.915 2285 F CB 1.666 40.642 39.000 -0.039 0.000 1.208 2285 F HN 0.705 nan 8.300 nan 0.000 0.453 2286 E N 4.258 124.128 120.200 -0.550 0.000 2.378 2286 E HA 0.044 4.393 4.350 -0.002 0.000 0.282 2286 E C -1.922 174.371 176.600 -0.512 0.000 0.910 2286 E CA -0.590 55.575 56.400 -0.392 0.000 0.816 2286 E CB 1.559 31.119 29.700 -0.232 0.000 1.359 2286 E HN 0.554 nan 8.360 nan 0.000 0.397 2287 D N 3.305 123.463 120.400 -0.404 0.000 2.317 2287 D HA 0.157 4.796 4.640 -0.002 0.000 0.252 2287 D C -0.564 175.636 176.300 -0.165 0.000 1.174 2287 D CA 0.031 53.862 54.000 -0.282 0.000 0.866 2287 D CB 0.674 41.377 40.800 -0.161 0.000 1.127 2287 D HN 0.285 nan 8.370 nan 0.000 0.467 2288 R N 2.424 122.833 120.500 -0.151 0.000 2.460 2288 R HA 0.186 4.525 4.340 -0.002 0.000 0.303 2288 R C 0.473 176.739 176.300 -0.057 0.000 0.968 2288 R CA -0.837 55.206 56.100 -0.095 0.000 0.889 2288 R CB 1.493 31.734 30.300 -0.098 0.000 1.123 2288 R HN 0.319 nan 8.270 nan 0.000 0.455 2289 K N 1.038 121.418 120.400 -0.034 0.000 3.443 2289 K HA -0.058 4.261 4.320 -0.002 0.000 0.290 2289 K C -0.619 175.980 176.600 -0.002 0.000 0.785 2289 K CA 0.668 56.946 56.287 -0.014 0.000 1.004 2289 K CB -0.087 32.408 32.500 -0.009 0.000 1.084 2289 K HN 0.421 nan 8.250 nan 0.000 0.366 2290 D N -0.057 120.343 120.400 0.000 0.000 2.520 2290 D HA 0.100 4.739 4.640 -0.002 0.000 0.223 2290 D C 0.903 177.232 176.300 0.048 0.000 1.186 2290 D CA 0.347 54.364 54.000 0.028 0.000 0.821 2290 D CB 0.904 41.730 40.800 0.043 0.000 1.072 2290 D HN 0.426 nan 8.370 nan 0.000 0.518 2291 G N 1.648 110.464 108.800 0.027 0.000 2.233 2291 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.270 2291 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.270 2291 G C 0.364 175.294 174.900 0.051 0.000 1.011 2291 G CA 0.987 46.110 45.100 0.038 0.000 0.762 2291 G HN 0.550 nan 8.290 nan 0.000 0.511 2292 S N -1.810 113.891 115.700 0.002 0.000 2.542 2292 S HA 0.720 5.189 4.470 -0.002 0.000 0.293 2292 S C -0.341 174.111 174.600 -0.247 0.000 1.089 2292 S CA -0.281 57.856 58.200 -0.105 0.000 0.961 2292 S CB 2.759 65.961 63.200 0.003 0.000 1.062 2292 S HN 1.379 nan 8.310 nan 0.000 0.483 2293 C N 2.294 121.349 119.300 -0.407 0.000 2.498 2293 C HA 0.927 5.386 4.460 -0.002 0.000 0.316 2293 C C 0.418 175.084 174.990 -0.539 0.000 1.209 2293 C CA 0.200 58.951 59.018 -0.445 0.000 1.518 2293 C CB 0.426 27.909 27.740 -0.428 0.000 2.147 2293 C HN 1.242 nan 8.230 nan 0.000 0.483 2294 G N 3.823 112.320 108.800 -0.505 0.000 2.461 2294 G HA2 0.673 4.632 3.960 -0.002 0.000 0.323 2294 G HA3 0.673 4.632 3.960 -0.002 0.000 0.323 2294 G C -1.474 173.142 174.900 -0.473 0.000 1.229 2294 G CA -0.260 44.554 45.100 -0.475 0.000 0.941 2294 G HN 0.892 nan 8.290 nan 0.000 0.477 2295 V N 0.515 120.087 119.914 -0.570 0.000 2.735 2295 V HA 0.887 5.006 4.120 -0.002 0.000 0.310 2295 V C 0.032 175.929 176.094 -0.329 0.000 1.061 2295 V CA -0.715 61.276 62.300 -0.513 0.000 0.913 2295 V CB 1.692 32.952 31.823 -0.939 0.000 1.005 2295 V HN 1.253 nan 8.190 nan 0.000 0.428 2296 A N 3.789 126.555 122.820 -0.091 0.000 2.455 2296 A HA 0.938 5.257 4.320 -0.002 0.000 0.300 2296 A C -1.485 176.174 177.584 0.125 0.000 1.040 2296 A CA -0.551 51.476 52.037 -0.017 0.000 0.697 2296 A CB 1.649 20.609 19.000 -0.068 0.000 1.265 2296 A HN 1.331 nan 8.150 nan 0.000 0.407 2297 Y N -0.431 119.905 120.300 0.060 0.000 2.553 2297 Y HA 0.806 5.355 4.550 -0.002 0.000 0.347 2297 Y C -1.102 174.812 175.900 0.024 0.000 1.019 2297 Y CA -1.582 56.553 58.100 0.058 0.000 1.032 2297 Y CB 1.340 39.860 38.460 0.100 0.000 1.284 2297 Y HN 0.433 nan 8.280 nan 0.000 0.466 2298 V N 3.625 123.626 119.914 0.145 0.000 2.495 2298 V HA 0.704 4.823 4.120 -0.002 0.000 0.298 2298 V C -0.219 175.962 176.094 0.144 0.000 1.031 2298 V CA -0.758 61.571 62.300 0.048 0.000 0.871 2298 V CB 1.165 33.000 31.823 0.020 0.000 0.988 2298 V HN 0.925 nan 8.190 nan 0.000 0.432 2299 V N 2.385 122.345 119.914 0.078 0.000 2.815 2299 V HA 0.594 4.713 4.120 -0.002 0.000 0.314 2299 V C 0.188 176.310 176.094 0.046 0.000 1.064 2299 V CA -0.544 61.804 62.300 0.079 0.000 0.952 2299 V CB 2.215 34.021 31.823 -0.030 0.000 1.020 2299 V HN 0.714 nan 8.190 nan 0.000 0.439 2300 Q N 0.167 120.025 119.800 0.096 0.000 2.319 2300 Q HA 0.364 4.703 4.340 -0.002 0.000 0.209 2300 Q C -0.192 175.862 176.000 0.089 0.000 0.884 2300 Q CA 0.255 56.101 55.803 0.072 0.000 0.938 2300 Q CB 0.907 29.684 28.738 0.065 0.000 1.098 2300 Q HN 0.809 nan 8.270 nan 0.000 0.517 2301 E N 1.969 122.263 120.200 0.156 0.000 2.199 2301 E HA 0.331 4.680 4.350 -0.002 0.000 0.265 2301 E C -2.416 174.307 176.600 0.205 0.000 0.882 2301 E CA -2.156 54.344 56.400 0.167 0.000 0.759 2301 E CB 2.237 32.044 29.700 0.178 0.000 1.148 2301 E HN -0.043 nan 8.360 nan 0.000 0.412 2302 P HA 0.146 nan 4.420 nan 0.000 0.269 2302 P C 0.268 177.689 177.300 0.201 0.000 1.211 2302 P CA 0.328 63.505 63.100 0.129 0.000 0.781 2302 P CB 0.669 32.415 31.700 0.076 0.000 0.877 2303 G N 0.641 109.566 108.800 0.210 0.000 2.346 2303 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.294 2303 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.294 2303 G C -1.943 173.119 174.900 0.269 0.000 1.294 2303 G CA -0.738 44.475 45.100 0.189 0.000 0.962 2303 G HN 0.462 nan 8.290 nan 0.000 0.508 2304 D N 0.467 120.973 120.400 0.176 0.000 2.249 2304 D HA 0.590 5.229 4.640 -0.002 0.000 0.246 2304 D C -0.576 175.853 176.300 0.215 0.000 1.114 2304 D CA 0.437 54.557 54.000 0.200 0.000 0.854 2304 D CB 1.203 42.053 40.800 0.084 0.000 1.132 2304 D HN 0.232 nan 8.370 nan 0.000 0.461 2305 Y N 0.337 120.651 120.300 0.023 0.000 2.650 2305 Y HA 0.369 4.918 4.550 -0.002 0.000 0.331 2305 Y C 0.587 176.487 175.900 -0.001 0.000 1.082 2305 Y CA -1.062 57.044 58.100 0.011 0.000 1.171 2305 Y CB 1.308 39.779 38.460 0.017 0.000 1.326 2305 Y HN 0.165 nan 8.280 nan 0.000 0.513 2306 E N 0.735 121.027 120.200 0.154 0.000 2.244 2306 E HA 0.495 4.844 4.350 -0.002 0.000 0.260 2306 E C -1.675 174.948 176.600 0.039 0.000 0.884 2306 E CA -0.518 55.923 56.400 0.068 0.000 0.777 2306 E CB 2.138 31.846 29.700 0.013 0.000 1.197 2306 E HN 0.271 nan 8.360 nan 0.000 0.416 2307 V N 2.445 122.382 119.914 0.039 0.000 2.472 2307 V HA 0.463 4.581 4.120 -0.002 0.000 0.290 2307 V C 0.009 176.157 176.094 0.091 0.000 1.037 2307 V CA -0.486 61.811 62.300 -0.005 0.000 0.908 2307 V CB 1.522 33.263 31.823 -0.137 0.000 0.985 2307 V HN 0.720 nan 8.190 nan 0.000 0.454 2308 S N 3.402 119.146 115.700 0.074 0.000 2.541 2308 S HA 0.848 5.316 4.470 -0.002 0.000 0.280 2308 S C -1.198 173.513 174.600 0.185 0.000 1.112 2308 S CA -0.692 57.544 58.200 0.061 0.000 0.925 2308 S CB 1.935 65.121 63.200 -0.024 0.000 1.067 2308 S HN 0.431 nan 8.310 nan 0.000 0.479 2309 V N 2.564 122.621 119.914 0.238 0.000 2.540 2309 V HA 0.638 4.757 4.120 -0.002 0.000 0.302 2309 V C -0.483 175.789 176.094 0.296 0.000 1.035 2309 V CA -0.626 61.859 62.300 0.309 0.000 0.873 2309 V CB 1.738 33.806 31.823 0.407 0.000 0.992 2309 V HN 0.955 nan 8.190 nan 0.000 0.428 2310 K N 3.648 124.215 120.400 0.279 0.000 2.482 2310 K HA 0.564 4.883 4.320 -0.002 0.000 0.251 2310 K C -1.727 175.035 176.600 0.269 0.000 0.936 2310 K CA -0.571 55.870 56.287 0.257 0.000 0.791 2310 K CB 2.865 35.469 32.500 0.173 0.000 1.213 2310 K HN 0.557 nan 8.250 nan 0.000 0.428 2311 F N 3.408 123.423 119.950 0.109 0.000 2.444 2311 F HA 0.295 4.821 4.527 -0.001 0.000 0.342 2311 F C 0.044 175.882 175.800 0.063 0.000 1.121 2311 F CA -0.517 57.537 58.000 0.090 0.000 0.997 2311 F CB 0.864 39.921 39.000 0.096 0.000 1.130 2311 F HN 0.591 nan 8.300 nan 0.000 0.454 2312 N N 5.133 123.502 118.700 -0.552 0.000 2.699 2312 N HA -0.268 4.471 4.740 -0.002 0.000 0.256 2312 N C 0.022 175.451 175.510 -0.135 0.000 0.993 2312 N CA 1.560 54.394 53.050 -0.360 0.000 0.759 2312 N CB -0.898 37.355 38.487 -0.390 0.000 0.906 2312 N HN 0.925 nan 8.380 nan 0.000 0.541 2313 E N -3.098 117.050 120.200 -0.087 0.000 3.496 2313 E HA -0.301 4.048 4.350 -0.002 0.000 0.300 2313 E C -0.093 176.469 176.600 -0.064 0.000 0.877 2313 E CA 1.491 57.856 56.400 -0.059 0.000 1.050 2313 E CB -1.284 28.375 29.700 -0.068 0.000 1.532 2313 E HN 0.903 nan 8.360 nan 0.000 0.447 2314 E N -0.379 119.811 120.200 -0.016 0.000 2.343 2314 E HA 0.519 4.868 4.350 -0.002 0.000 0.270 2314 E C -0.763 175.890 176.600 0.089 0.000 0.895 2314 E CA -0.903 55.472 56.400 -0.041 0.000 0.767 2314 E CB 0.934 30.614 29.700 -0.032 0.000 1.248 2314 E HN 0.178 nan 8.360 nan 0.000 0.440 2315 H N 1.699 120.808 119.070 0.065 0.000 3.004 2315 H HA 0.102 4.657 4.556 -0.002 0.000 0.316 2315 H C 0.607 175.982 175.328 0.077 0.000 1.014 2315 H CA -0.310 55.768 56.048 0.051 0.000 1.454 2315 H CB 0.412 30.167 29.762 -0.013 0.000 1.472 2315 H HN 0.454 nan 8.280 nan 0.000 0.571 2316 I N 2.222 122.933 120.570 0.234 0.000 3.327 2316 I HA 0.238 4.407 4.170 -0.002 0.000 0.280 2316 I C -2.310 173.868 176.117 0.101 0.000 1.207 2316 I CA -2.335 59.071 61.300 0.176 0.000 1.280 2316 I CB 0.332 38.450 38.000 0.197 0.000 1.417 2316 I HN 0.296 nan 8.210 nan 0.000 0.639 2317 P HA 0.097 nan 4.420 nan 0.000 0.264 2317 P C -0.695 176.592 177.300 -0.022 0.000 1.193 2317 P CA 0.603 63.735 63.100 0.054 0.000 0.763 2317 P CB 0.296 32.047 31.700 0.086 0.000 0.810 2318 D N -0.913 119.396 120.400 -0.152 0.000 2.553 2318 D HA -0.136 4.503 4.640 -0.002 0.000 0.178 2318 D C 0.149 175.820 176.300 -1.049 0.000 0.951 2318 D CA 1.102 54.878 54.000 -0.373 0.000 1.015 2318 D CB -1.422 39.337 40.800 -0.067 0.000 1.069 2318 D HN 0.403 nan 8.370 nan 0.000 0.463 2319 S N 1.694 116.869 115.700 -0.874 0.000 2.528 2319 S HA 0.414 4.883 4.470 -0.002 0.000 0.277 2319 S C -2.310 171.784 174.600 -0.843 0.000 1.297 2319 S CA -0.848 56.772 58.200 -0.967 0.000 1.052 2319 S CB 1.202 64.128 63.200 -0.456 0.000 0.917 2319 S HN -0.007 nan 8.310 nan 0.000 0.492 2320 P HA 0.332 nan 4.420 nan 0.000 0.281 2320 P C -1.192 175.794 177.300 -0.523 0.000 1.249 2320 P CA -0.523 62.227 63.100 -0.585 0.000 0.810 2320 P CB 0.393 31.890 31.700 -0.338 0.000 1.008 2321 F N 0.350 120.214 119.950 -0.143 0.000 2.391 2321 F HA 0.186 4.711 4.527 -0.002 0.000 0.359 2321 F C 0.693 176.449 175.800 -0.074 0.000 1.122 2321 F CA -0.921 57.014 58.000 -0.108 0.000 1.120 2321 F CB 0.942 39.856 39.000 -0.144 0.000 1.142 2321 F HN -0.045 nan 8.300 nan 0.000 0.483 2322 V N 5.346 125.318 119.914 0.097 0.000 2.409 2322 V HA 0.049 4.168 4.120 -0.002 0.000 0.270 2322 V C 0.007 176.159 176.094 0.096 0.000 1.019 2322 V CA -0.083 62.263 62.300 0.076 0.000 1.066 2322 V CB 0.029 31.880 31.823 0.046 0.000 1.021 2322 V HN 0.475 nan 8.190 nan 0.000 0.476 2323 V N 8.763 128.741 119.914 0.106 0.000 2.326 2323 V HA 0.360 4.479 4.120 -0.002 0.000 0.281 2323 V C -2.284 173.870 176.094 0.101 0.000 1.015 2323 V CA -1.784 60.569 62.300 0.088 0.000 0.823 2323 V CB 1.835 33.703 31.823 0.076 0.000 1.009 2323 V HN 0.698 nan 8.190 nan 0.000 0.436 2324 P HA 0.350 nan 4.420 nan 0.000 0.279 2324 P C -0.841 176.485 177.300 0.043 0.000 1.239 2324 P CA -0.256 62.894 63.100 0.082 0.000 0.789 2324 P CB 1.209 32.943 31.700 0.058 0.000 0.933 2325 V N 2.387 122.333 119.914 0.054 0.000 2.448 2325 V HA 0.679 4.798 4.120 -0.002 0.000 0.295 2325 V C 0.305 176.415 176.094 0.027 0.000 1.025 2325 V CA -0.576 61.717 62.300 -0.011 0.000 0.859 2325 V CB 1.170 32.917 31.823 -0.127 0.000 0.988 2325 V HN 0.700 nan 8.190 nan 0.000 0.431 2326 A N 3.679 126.503 122.820 0.006 0.000 2.322 2326 A HA 0.873 5.192 4.320 -0.002 0.000 0.327 2326 A C 0.303 177.891 177.584 0.006 0.000 1.134 2326 A CA -0.573 51.473 52.037 0.014 0.000 0.831 2326 A CB 1.162 20.168 19.000 0.010 0.000 1.288 2326 A HN 0.812 nan 8.150 nan 0.000 0.472 2327 S N 1.118 116.826 115.700 0.012 0.000 2.593 2327 S HA 0.420 4.889 4.470 -0.002 0.000 0.269 2327 S C -2.451 172.149 174.600 0.000 0.000 1.334 2327 S CA -0.767 57.438 58.200 0.009 0.000 1.015 2327 S CB -0.461 62.747 63.200 0.014 0.000 0.912 2327 S HN 0.564 nan 8.310 nan 0.000 0.541 2328 P HA 0.138 nan 4.420 nan 0.000 0.265 2328 P C -0.077 177.221 177.300 -0.004 0.000 1.187 2328 P CA 0.057 63.153 63.100 -0.006 0.000 0.766 2328 P CB 0.265 31.962 31.700 -0.006 0.000 0.820 2329 S N 0.000 115.696 115.700 -0.006 0.000 2.498 2329 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 2329 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2329 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2329 S HN 0.000 nan 8.310 nan 0.000 0.517