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 1b08_1_C DATA FIRST_RESID 2208 DATA SEQUENCE RQQVEALQGQ VQHLQAAFSQ YKKVELFPNG QSVGEKIFKT AGFVKPFTEA DATA SEQUENCE QLLcTQAGGQ LASPRSAAEN AALQQLVVAK NEAAFLSMTD SKTEGKFTYP DATA SEQUENCE TGESLVYSNW APGEPNDDGG SEDcVEIFTN GKWNDRAcGE KRLVVcEF 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 2208 R HA 0.000 nan 4.340 nan 0.000 0.208 2208 R C 0.000 176.298 176.300 -0.003 0.000 0.893 2208 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 2208 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2209 Q N 1.644 121.443 119.800 -0.003 0.000 2.431 2209 Q HA 0.056 4.397 4.340 0.002 0.000 0.210 2209 Q C 1.346 177.344 176.000 -0.003 0.000 0.958 2209 Q CA 0.381 56.183 55.803 -0.002 0.000 0.957 2209 Q CB 0.025 28.762 28.738 -0.002 0.000 1.007 2209 Q HN 0.337 nan 8.270 nan 0.000 0.511 2210 Q N 0.276 120.073 119.800 -0.003 0.000 2.325 2210 Q HA -0.218 4.123 4.340 0.002 0.000 0.211 2210 Q C 1.303 177.301 176.000 -0.004 0.000 0.988 2210 Q CA 1.218 57.019 55.803 -0.004 0.000 0.887 2210 Q CB 0.081 28.816 28.738 -0.004 0.000 0.915 2210 Q HN 0.400 nan 8.270 nan 0.000 0.440 2211 V N 0.886 120.798 119.914 -0.003 0.000 2.233 2211 V HA -0.282 3.839 4.120 0.002 0.000 0.247 2211 V C 1.817 177.910 176.094 -0.001 0.000 1.050 2211 V CA 2.397 64.695 62.300 -0.002 0.000 1.010 2211 V CB -0.485 31.336 31.823 -0.002 0.000 0.637 2211 V HN 0.421 nan 8.190 nan 0.000 0.444 2212 E N -0.285 119.914 120.200 -0.001 0.000 2.347 2212 E HA -0.019 4.332 4.350 0.002 0.000 0.196 2212 E C 2.173 178.774 176.600 0.001 0.000 1.008 2212 E CA 0.784 57.185 56.400 0.001 0.000 0.852 2212 E CB -0.210 29.491 29.700 0.001 0.000 0.783 2212 E HN 0.617 nan 8.360 nan 0.000 0.505 2213 A N 1.249 124.068 122.820 -0.001 0.000 1.858 2213 A HA -0.179 4.142 4.320 0.002 0.000 0.216 2213 A C 2.127 179.711 177.584 -0.000 0.000 1.190 2213 A CA 0.997 53.032 52.037 -0.003 0.000 0.617 2213 A CB -0.614 18.383 19.000 -0.005 0.000 0.827 2213 A HN 0.263 nan 8.150 nan 0.000 0.443 2214 L N -0.173 121.050 121.223 -0.000 0.000 2.043 2214 L HA -0.260 4.082 4.340 0.002 0.000 0.212 2214 L C 2.538 179.413 176.870 0.007 0.000 1.075 2214 L CA 2.775 57.616 54.840 0.002 0.000 0.752 2214 L CB -0.805 41.253 42.059 -0.002 0.000 0.891 2214 L HN 0.593 nan 8.230 nan 0.000 0.432 2215 Q N -0.796 119.009 119.800 0.007 0.000 2.077 2215 Q HA -0.169 4.172 4.340 0.002 0.000 0.206 2215 Q C 2.118 178.131 176.000 0.021 0.000 0.989 2215 Q CA 2.282 58.091 55.803 0.011 0.000 0.853 2215 Q CB -0.776 27.967 28.738 0.008 0.000 0.907 2215 Q HN 0.588 nan 8.270 nan 0.000 0.418 2216 G N 0.317 109.130 108.800 0.020 0.000 2.440 2216 G HA2 -0.337 3.624 3.960 0.002 0.000 0.218 2216 G HA3 -0.337 3.624 3.960 0.002 0.000 0.218 2216 G C 1.258 176.190 174.900 0.053 0.000 1.154 2216 G CA 1.033 46.151 45.100 0.031 0.000 0.767 2216 G HN 0.653 nan 8.290 nan 0.000 0.552 2217 Q N 0.023 119.846 119.800 0.039 0.000 2.119 2217 Q HA 0.003 4.344 4.340 0.002 0.000 0.201 2217 Q C 2.424 178.470 176.000 0.076 0.000 0.972 2217 Q CA 1.467 57.306 55.803 0.059 0.000 0.847 2217 Q CB -0.552 28.204 28.738 0.030 0.000 0.903 2217 Q HN 0.304 nan 8.270 nan 0.000 0.433 2218 V N 1.575 121.515 119.914 0.043 0.000 2.307 2218 V HA -0.262 3.860 4.120 0.002 0.000 0.245 2218 V C 2.345 178.463 176.094 0.039 0.000 1.045 2218 V CA 2.198 64.515 62.300 0.028 0.000 1.024 2218 V CB -0.651 31.177 31.823 0.009 0.000 0.651 2218 V HN 0.375 nan 8.190 nan 0.000 0.449 2219 Q N -0.923 118.907 119.800 0.051 0.000 2.119 2219 Q HA -0.230 4.111 4.340 0.002 0.000 0.201 2219 Q C 2.229 178.270 176.000 0.068 0.000 0.972 2219 Q CA 1.852 57.686 55.803 0.052 0.000 0.847 2219 Q CB -0.261 28.505 28.738 0.047 0.000 0.903 2219 Q HN 0.795 nan 8.270 nan 0.000 0.433 2220 H N 0.502 119.583 119.070 0.019 0.000 2.352 2220 H HA -0.099 4.458 4.556 0.002 0.000 0.299 2220 H C 1.741 177.092 175.328 0.037 0.000 1.097 2220 H CA 1.528 57.591 56.048 0.024 0.000 1.311 2220 H CB -0.070 29.701 29.762 0.016 0.000 1.377 2220 H HN 0.137 nan 8.280 nan 0.000 0.504 2221 L N -0.106 121.116 121.223 -0.002 0.000 2.046 2221 L HA -0.210 4.131 4.340 0.002 0.000 0.208 2221 L C 2.617 179.493 176.870 0.010 0.000 1.077 2221 L CA 1.515 56.341 54.840 -0.022 0.000 0.747 2221 L CB -0.427 41.637 42.059 0.009 0.000 0.896 2221 L HN 0.446 nan 8.230 nan 0.000 0.432 2222 Q N -0.530 119.284 119.800 0.024 0.000 2.096 2222 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 2222 Q C 2.387 178.426 176.000 0.066 0.000 0.982 2222 Q CA 1.739 57.586 55.803 0.073 0.000 0.850 2222 Q CB -0.252 28.515 28.738 0.048 0.000 0.901 2222 Q HN 0.579 nan 8.270 nan 0.000 0.422 2223 A N 1.086 123.899 122.820 -0.012 0.000 1.858 2223 A HA -0.144 4.177 4.320 0.002 0.000 0.216 2223 A C 2.317 179.862 177.584 -0.065 0.000 1.190 2223 A CA 1.698 53.710 52.037 -0.041 0.000 0.617 2223 A CB -0.966 17.989 19.000 -0.074 0.000 0.827 2223 A HN 0.413 nan 8.150 nan 0.000 0.443 2224 A N -1.436 121.292 122.820 -0.154 0.000 1.908 2224 A HA -0.088 4.234 4.320 0.002 0.000 0.218 2224 A C 2.065 179.666 177.584 0.028 0.000 1.181 2224 A CA 1.718 53.694 52.037 -0.103 0.000 0.627 2224 A CB -0.737 18.148 19.000 -0.192 0.000 0.818 2224 A HN 0.680 nan 8.150 nan 0.000 0.445 2225 F N 0.535 120.462 119.950 -0.038 0.000 2.234 2225 F HA -0.085 4.443 4.527 0.002 0.000 0.299 2225 F C 2.639 178.500 175.800 0.102 0.000 1.087 2225 F CA 1.498 59.522 58.000 0.039 0.000 1.340 2225 F CB -0.336 38.657 39.000 -0.012 0.000 1.031 2225 F HN 0.217 nan 8.300 nan 0.000 0.500 2226 S N -0.462 115.217 115.700 -0.034 0.000 2.368 2226 S HA -0.226 4.245 4.470 0.002 0.000 0.224 2226 S C 2.106 176.628 174.600 -0.130 0.000 1.029 2226 S CA 1.354 59.497 58.200 -0.096 0.000 0.988 2226 S CB -0.407 62.789 63.200 -0.007 0.000 0.838 2226 S HN 0.647 nan 8.310 nan 0.000 0.462 2227 Q N -0.653 119.099 119.800 -0.081 0.000 2.050 2227 Q HA -0.205 4.137 4.340 0.002 0.000 0.202 2227 Q C 1.958 177.898 176.000 -0.100 0.000 0.980 2227 Q CA 1.904 57.662 55.803 -0.075 0.000 0.840 2227 Q CB -0.448 28.266 28.738 -0.039 0.000 0.898 2227 Q HN 0.751 nan 8.270 nan 0.000 0.424 2228 Y N 1.388 121.565 120.300 -0.206 0.000 2.102 2228 Y HA -0.323 4.228 4.550 0.001 0.000 0.280 2228 Y C 1.838 177.573 175.900 -0.276 0.000 1.178 2228 Y CA 2.408 60.373 58.100 -0.225 0.000 1.146 2228 Y CB -0.090 38.230 38.460 -0.234 0.000 0.968 2228 Y HN 0.047 nan 8.280 nan 0.000 0.504 2229 K N 0.195 120.286 120.400 -0.516 0.000 2.103 2229 K HA -0.198 4.124 4.320 0.002 0.000 0.207 2229 K C 2.056 178.461 176.600 -0.325 0.000 1.048 2229 K CA 2.012 58.006 56.287 -0.489 0.000 0.930 2229 K CB -0.183 32.094 32.500 -0.371 0.000 0.716 2229 K HN 0.360 nan 8.250 nan 0.000 0.444 2230 K N 0.499 120.761 120.400 -0.231 0.000 2.025 2230 K HA -0.086 4.235 4.320 0.002 0.000 0.207 2230 K C 2.121 178.659 176.600 -0.104 0.000 1.049 2230 K CA 1.201 57.407 56.287 -0.136 0.000 0.933 2230 K CB -0.120 32.312 32.500 -0.115 0.000 0.714 2230 K HN -0.074 nan 8.250 nan 0.000 0.438 2231 V N 1.680 121.503 119.914 -0.153 0.000 2.261 2231 V HA -0.250 3.871 4.120 0.002 0.000 0.246 2231 V C 2.375 178.384 176.094 -0.141 0.000 1.047 2231 V CA 2.064 64.305 62.300 -0.099 0.000 1.015 2231 V CB -0.477 31.269 31.823 -0.128 0.000 0.642 2231 V HN 0.337 nan 8.190 nan 0.000 0.446 2232 E N 0.502 120.487 120.200 -0.357 0.000 2.058 2232 E HA -0.220 4.131 4.350 0.002 0.000 0.194 2232 E C 1.793 178.290 176.600 -0.172 0.000 0.997 2232 E CA 1.532 57.730 56.400 -0.337 0.000 0.801 2232 E CB -0.456 28.890 29.700 -0.590 0.000 0.746 2232 E HN 0.380 nan 8.360 nan 0.000 0.450 2233 L N -0.072 121.076 121.223 -0.126 0.000 2.478 2233 L HA 0.130 4.471 4.340 0.002 0.000 0.223 2233 L C 0.470 177.351 176.870 0.019 0.000 1.140 2233 L CA 0.520 55.332 54.840 -0.046 0.000 0.842 2233 L CB -0.778 41.263 42.059 -0.031 0.000 0.953 2233 L HN 0.112 nan 8.230 nan 0.000 0.452 2234 F N 2.737 122.631 119.950 -0.094 0.000 2.420 2234 F HA 0.368 4.896 4.527 0.001 0.000 0.352 2234 F C -1.352 174.415 175.800 -0.056 0.000 1.108 2234 F CA -2.406 55.554 58.000 -0.065 0.000 1.162 2234 F CB 0.876 39.836 39.000 -0.067 0.000 1.118 2234 F HN -0.047 nan 8.300 nan 0.000 0.510 2235 P HA 0.135 nan 4.420 nan 0.000 0.274 2235 P C -0.295 176.864 177.300 -0.236 0.000 1.352 2235 P CA 0.358 63.083 63.100 -0.625 0.000 0.947 2235 P CB 0.445 31.676 31.700 -0.781 0.000 1.437 2236 N N 0.112 118.710 118.700 -0.170 0.000 2.205 2236 N HA 0.149 4.890 4.740 0.002 0.000 0.201 2236 N C 0.849 176.342 175.510 -0.029 0.000 1.128 2236 N CA 0.326 53.317 53.050 -0.098 0.000 0.867 2236 N CB 1.233 39.658 38.487 -0.104 0.000 0.996 2236 N HN 0.174 nan 8.380 nan 0.000 0.503 2237 G N -0.291 108.507 108.800 -0.004 0.000 2.630 2237 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 2237 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 2237 G C -1.101 173.846 174.900 0.078 0.000 1.285 2237 G CA -0.195 44.937 45.100 0.054 0.000 0.958 2237 G HN -0.167 nan 8.290 nan 0.000 0.479 2238 Q N -0.156 119.722 119.800 0.130 0.000 2.315 2238 Q HA 0.490 4.831 4.340 0.002 0.000 0.273 2238 Q C -0.768 175.285 176.000 0.088 0.000 1.053 2238 Q CA -0.657 55.224 55.803 0.130 0.000 0.817 2238 Q CB 2.171 31.038 28.738 0.216 0.000 1.326 2238 Q HN 0.773 nan 8.270 nan 0.000 0.423 2239 S N -0.154 115.567 115.700 0.034 0.000 2.509 2239 S HA 0.818 5.290 4.470 0.002 0.000 0.297 2239 S C -0.124 174.459 174.600 -0.027 0.000 1.118 2239 S CA -0.662 57.524 58.200 -0.023 0.000 1.074 2239 S CB 1.513 64.703 63.200 -0.017 0.000 1.038 2239 S HN 0.272 nan 8.310 nan 0.000 0.498 2240 V N 1.787 121.645 119.914 -0.093 0.000 2.398 2240 V HA 0.756 4.877 4.120 0.002 0.000 0.282 2240 V C 1.085 177.129 176.094 -0.084 0.000 1.014 2240 V CA -0.049 62.211 62.300 -0.067 0.000 0.838 2240 V CB -0.161 31.623 31.823 -0.066 0.000 1.018 2240 V HN 1.499 nan 8.190 nan 0.000 0.432 2241 G N 4.671 113.443 108.800 -0.046 0.000 2.574 2241 G HA2 -0.293 3.668 3.960 0.002 0.000 0.301 2241 G HA3 -0.293 3.668 3.960 0.002 0.000 0.301 2241 G C 0.597 175.473 174.900 -0.040 0.000 1.166 2241 G CA 0.858 45.933 45.100 -0.040 0.000 0.971 2241 G HN 0.651 nan 8.290 nan 0.000 0.542 2242 E N 0.994 121.164 120.200 -0.050 0.000 2.447 2242 E HA 0.153 4.504 4.350 0.002 0.000 0.195 2242 E C 1.171 177.733 176.600 -0.064 0.000 1.028 2242 E CA 0.345 56.721 56.400 -0.040 0.000 0.876 2242 E CB 0.300 29.981 29.700 -0.032 0.000 0.885 2242 E HN 0.418 nan 8.360 nan 0.000 0.500 2243 K N 1.517 121.838 120.400 -0.131 0.000 2.130 2243 K HA 0.349 4.671 4.320 0.002 0.000 0.268 2243 K C -0.848 175.604 176.600 -0.247 0.000 0.983 2243 K CA -0.298 55.860 56.287 -0.214 0.000 0.893 2243 K CB 0.824 33.113 32.500 -0.351 0.000 1.066 2243 K HN -0.105 nan 8.250 nan 0.000 0.450 2244 I N 4.347 124.816 120.570 -0.167 0.000 2.378 2244 I HA 0.279 4.450 4.170 0.002 0.000 0.291 2244 I C -0.838 175.236 176.117 -0.071 0.000 0.992 2244 I CA -0.907 60.344 61.300 -0.083 0.000 1.154 2244 I CB 1.011 39.053 38.000 0.071 0.000 1.315 2244 I HN 0.460 nan 8.210 nan 0.000 0.448 2245 F N 5.281 125.287 119.950 0.094 0.000 2.404 2245 F HA 0.553 5.081 4.527 0.002 0.000 0.339 2245 F C 0.246 176.107 175.800 0.102 0.000 1.105 2245 F CA -0.735 57.312 58.000 0.077 0.000 1.087 2245 F CB 1.325 40.343 39.000 0.030 0.000 1.143 2245 F HN 0.277 nan 8.300 nan 0.000 0.491 2246 K N 1.189 121.793 120.400 0.339 0.000 2.513 2246 K HA 0.382 4.703 4.320 0.002 0.000 0.251 2246 K C -0.875 175.795 176.600 0.117 0.000 0.939 2246 K CA -0.490 55.920 56.287 0.205 0.000 0.793 2246 K CB 1.967 34.594 32.500 0.213 0.000 1.241 2246 K HN 0.689 nan 8.250 nan 0.000 0.431 2247 T N 1.671 116.236 114.554 0.018 0.000 2.922 2247 T HA 0.438 4.789 4.350 0.002 0.000 0.285 2247 T C 0.993 175.608 174.700 -0.142 0.000 1.005 2247 T CA 0.076 62.136 62.100 -0.067 0.000 1.061 2247 T CB 1.313 70.128 68.868 -0.089 0.000 1.007 2247 T HN 0.661 nan 8.240 nan 0.000 0.502 2248 A N 2.239 124.886 122.820 -0.288 0.000 2.067 2248 A HA 0.427 4.748 4.320 0.002 0.000 0.217 2248 A C 1.893 179.149 177.584 -0.548 0.000 1.156 2248 A CA 1.299 53.011 52.037 -0.543 0.000 0.683 2248 A CB -0.960 17.362 19.000 -1.131 0.000 0.808 2248 A HN 1.758 nan 8.150 nan 0.000 0.455 2249 G N -1.491 107.089 108.800 -0.368 0.000 2.317 2249 G HA2 -0.267 3.694 3.960 0.002 0.000 0.227 2249 G HA3 -0.267 3.694 3.960 0.002 0.000 0.227 2249 G C 0.290 175.139 174.900 -0.084 0.000 1.042 2249 G CA 0.346 45.340 45.100 -0.175 0.000 0.623 2249 G HN 1.097 nan 8.290 nan 0.000 0.509 2250 F N -0.120 119.831 119.950 0.002 0.000 2.450 2250 F HA 0.900 5.428 4.527 0.001 0.000 0.361 2250 F C 0.269 176.074 175.800 0.009 0.000 1.092 2250 F CA -1.833 56.169 58.000 0.004 0.000 1.105 2250 F CB 0.805 39.810 39.000 0.008 0.000 1.458 2250 F HN 0.172 nan 8.300 nan 0.000 0.496 2251 V N 0.533 120.661 119.914 0.356 0.000 2.588 2251 V HA 0.530 4.651 4.120 0.002 0.000 0.304 2251 V C -0.642 175.600 176.094 0.247 0.000 1.042 2251 V CA -0.745 61.672 62.300 0.196 0.000 0.877 2251 V CB 1.806 33.695 31.823 0.111 0.000 0.996 2251 V HN 0.793 nan 8.190 nan 0.000 0.425 2252 K N 4.837 125.377 120.400 0.233 0.000 2.533 2252 K HA 0.578 4.899 4.320 0.002 0.000 0.272 2252 K C -2.889 173.886 176.600 0.291 0.000 0.985 2252 K CA -1.803 54.620 56.287 0.227 0.000 0.876 2252 K CB 3.001 35.642 32.500 0.236 0.000 1.452 2252 K HN 0.311 nan 8.250 nan 0.000 0.439 2253 P HA 0.093 nan 4.420 nan 0.000 0.274 2253 P C 0.075 177.477 177.300 0.170 0.000 1.256 2253 P CA -0.367 62.926 63.100 0.322 0.000 0.795 2253 P CB 0.359 32.167 31.700 0.180 0.000 1.038 2254 F N 1.288 121.106 119.950 -0.221 0.000 2.065 2254 F HA -0.272 4.256 4.527 0.002 0.000 0.298 2254 F C 2.135 177.796 175.800 -0.232 0.000 1.112 2254 F CA 2.882 60.538 58.000 -0.574 0.000 1.212 2254 F CB -1.316 37.181 39.000 -0.838 0.000 0.975 2254 F HN 0.313 nan 8.300 nan 0.000 0.476 2255 T N -2.192 112.202 114.554 -0.267 0.000 2.746 2255 T HA -0.195 4.156 4.350 0.002 0.000 0.267 2255 T C 1.775 176.339 174.700 -0.227 0.000 1.039 2255 T CA 1.631 63.568 62.100 -0.271 0.000 1.142 2255 T CB -0.719 68.113 68.868 -0.060 0.000 0.866 2255 T HN 0.476 nan 8.240 nan 0.000 0.444 2256 E N 1.517 121.647 120.200 -0.116 0.000 2.072 2256 E HA 0.057 4.408 4.350 0.002 0.000 0.191 2256 E C 2.725 179.290 176.600 -0.058 0.000 0.985 2256 E CA 0.862 57.232 56.400 -0.050 0.000 0.801 2256 E CB -0.372 29.339 29.700 0.018 0.000 0.750 2256 E HN 0.644 nan 8.360 nan 0.000 0.452 2257 A N 1.486 124.260 122.820 -0.077 0.000 1.865 2257 A HA -0.315 4.006 4.320 0.002 0.000 0.217 2257 A C 2.149 179.607 177.584 -0.209 0.000 1.191 2257 A CA 1.880 53.871 52.037 -0.076 0.000 0.623 2257 A CB -0.695 18.297 19.000 -0.013 0.000 0.826 2257 A HN 0.237 nan 8.150 nan 0.000 0.444 2258 Q N -0.711 118.812 119.800 -0.462 0.000 2.135 2258 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 2258 Q C 2.087 177.951 176.000 -0.226 0.000 0.981 2258 Q CA 1.444 56.978 55.803 -0.448 0.000 0.856 2258 Q CB -0.200 28.093 28.738 -0.742 0.000 0.902 2258 Q HN 0.704 nan 8.270 nan 0.000 0.425 2259 L N -0.014 121.106 121.223 -0.171 0.000 2.017 2259 L HA -0.219 4.122 4.340 0.002 0.000 0.208 2259 L C 2.339 179.188 176.870 -0.037 0.000 1.073 2259 L CA 0.578 55.368 54.840 -0.083 0.000 0.745 2259 L CB -0.328 41.698 42.059 -0.055 0.000 0.894 2259 L HN 0.326 nan 8.230 nan 0.000 0.432 2260 L N -0.387 120.827 121.223 -0.015 0.000 2.013 2260 L HA -0.311 4.030 4.340 0.002 0.000 0.212 2260 L C 2.664 179.554 176.870 0.033 0.000 1.073 2260 L CA 1.877 56.740 54.840 0.040 0.000 0.753 2260 L CB -0.918 41.188 42.059 0.078 0.000 0.890 2260 L HN 0.365 nan 8.230 nan 0.000 0.432 2261 c N -1.452 117.137 118.600 -0.018 0.000 2.453 2261 c HA -0.146 4.425 4.570 0.002 0.000 0.277 2261 c C 2.814 176.883 174.090 -0.034 0.000 1.262 2261 c CA 1.274 57.577 56.329 -0.043 0.000 1.718 2261 c CB -1.383 41.055 42.510 -0.121 0.000 2.031 2261 c HN 0.728 nan 8.230 nan 0.000 0.480 2262 T N -1.092 113.437 114.554 -0.041 0.000 2.821 2262 T HA -0.212 4.139 4.350 0.002 0.000 0.267 2262 T C 1.702 176.411 174.700 0.016 0.000 1.046 2262 T CA 1.283 63.370 62.100 -0.023 0.000 1.139 2262 T CB -0.482 68.365 68.868 -0.035 0.000 0.871 2262 T HN 0.611 nan 8.240 nan 0.000 0.454 2263 Q N 1.033 120.847 119.800 0.024 0.000 2.096 2263 Q HA -0.017 4.324 4.340 0.002 0.000 0.204 2263 Q C 2.496 178.542 176.000 0.075 0.000 0.982 2263 Q CA 1.572 57.401 55.803 0.043 0.000 0.850 2263 Q CB -0.440 28.323 28.738 0.042 0.000 0.901 2263 Q HN 0.732 nan 8.270 nan 0.000 0.422 2264 A N -0.655 122.234 122.820 0.115 0.000 2.239 2264 A HA 0.188 4.509 4.320 0.002 0.000 0.209 2264 A C 1.344 179.080 177.584 0.255 0.000 1.171 2264 A CA 0.968 53.118 52.037 0.188 0.000 0.768 2264 A CB -0.375 18.800 19.000 0.291 0.000 0.790 2264 A HN 0.550 nan 8.150 nan 0.000 0.478 2265 G N -2.955 105.948 108.800 0.172 0.000 2.157 2265 G HA2 0.036 3.997 3.960 0.002 0.000 0.239 2265 G HA3 0.036 3.997 3.960 0.002 0.000 0.239 2265 G C 0.672 175.663 174.900 0.152 0.000 0.982 2265 G CA 0.353 45.551 45.100 0.164 0.000 0.650 2265 G HN 1.459 nan 8.290 nan 0.000 0.527 2266 G N -1.513 107.296 108.800 0.015 0.000 3.252 2266 G HA2 0.747 4.708 3.960 0.002 0.000 0.181 2266 G HA3 0.747 4.708 3.960 0.002 0.000 0.181 2266 G C -0.649 174.090 174.900 -0.268 0.000 1.187 2266 G CA 0.346 45.248 45.100 -0.331 0.000 0.886 2266 G HN 0.623 nan 8.290 nan 0.000 0.615 2267 Q N -1.189 118.400 119.800 -0.350 0.000 2.482 2267 Q HA 0.470 4.811 4.340 0.002 0.000 0.286 2267 Q C -1.059 174.843 176.000 -0.164 0.000 1.007 2267 Q CA -0.717 54.976 55.803 -0.182 0.000 0.801 2267 Q CB 2.636 31.299 28.738 -0.124 0.000 1.455 2267 Q HN 0.426 nan 8.270 nan 0.000 0.398 2268 L N 1.512 122.684 121.223 -0.085 0.000 2.467 2268 L HA 0.276 4.617 4.340 0.002 0.000 0.270 2268 L C 0.230 177.109 176.870 0.016 0.000 1.205 2268 L CA -0.122 54.696 54.840 -0.038 0.000 0.828 2268 L CB 0.551 42.610 42.059 -0.000 0.000 1.101 2268 L HN 0.778 nan 8.230 nan 0.000 0.479 2269 A N 2.357 125.195 122.820 0.030 0.000 2.561 2269 A HA 0.162 4.483 4.320 0.002 0.000 0.251 2269 A C 0.173 177.805 177.584 0.079 0.000 1.062 2269 A CA 0.154 52.243 52.037 0.085 0.000 0.761 2269 A CB -0.232 18.678 19.000 -0.150 0.000 0.986 2269 A HN 0.629 nan 8.150 nan 0.000 0.510 2270 S N 5.540 121.352 115.700 0.187 0.000 2.406 2270 S HA 0.387 4.858 4.470 0.002 0.000 0.224 2270 S C -2.710 172.056 174.600 0.276 0.000 1.426 2270 S CA -0.945 57.383 58.200 0.214 0.000 1.179 2270 S CB 0.907 64.221 63.200 0.190 0.000 1.042 2270 S HN 0.684 nan 8.310 nan 0.000 0.479 2271 P HA 0.120 nan 4.420 nan 0.000 0.271 2271 P C 0.146 177.669 177.300 0.372 0.000 1.380 2271 P CA -0.396 62.910 63.100 0.344 0.000 0.992 2271 P CB 0.135 32.035 31.700 0.334 0.000 1.230 2272 R N 1.471 122.097 120.500 0.211 0.000 2.325 2272 R HA 0.206 4.547 4.340 0.002 0.000 0.214 2272 R C 0.470 176.720 176.300 -0.083 0.000 0.961 2272 R CA -0.239 55.964 56.100 0.171 0.000 1.086 2272 R CB -0.327 30.019 30.300 0.076 0.000 1.037 2272 R HN 0.451 nan 8.270 nan 0.000 0.493 2273 S N -2.036 113.418 115.700 -0.409 0.000 2.596 2273 S HA 0.560 5.031 4.470 0.002 0.000 0.270 2273 S C 0.589 174.586 174.600 -1.005 0.000 1.155 2273 S CA -0.500 57.287 58.200 -0.688 0.000 0.827 2273 S CB 1.629 64.669 63.200 -0.266 0.000 1.130 2273 S HN -0.007 nan 8.310 nan 0.000 0.467 2274 A N 1.200 123.539 122.820 -0.802 0.000 1.940 2274 A HA 0.209 4.530 4.320 0.002 0.000 0.219 2274 A C 2.259 179.761 177.584 -0.137 0.000 1.176 2274 A CA 2.177 54.020 52.037 -0.323 0.000 0.631 2274 A CB -1.555 17.410 19.000 -0.058 0.000 0.814 2274 A HN 1.575 nan 8.150 nan 0.000 0.446 2275 A N -0.341 122.405 122.820 -0.122 0.000 1.898 2275 A HA -0.129 4.193 4.320 0.002 0.000 0.216 2275 A C 1.933 179.530 177.584 0.021 0.000 1.181 2275 A CA 1.512 53.529 52.037 -0.034 0.000 0.620 2275 A CB -0.465 18.515 19.000 -0.033 0.000 0.819 2275 A HN 0.622 nan 8.150 nan 0.000 0.442 2276 E N -0.545 119.664 120.200 0.014 0.000 2.077 2276 E HA -0.210 4.141 4.350 0.002 0.000 0.193 2276 E C 1.909 178.645 176.600 0.227 0.000 0.989 2276 E CA 1.266 57.779 56.400 0.188 0.000 0.800 2276 E CB -0.224 29.593 29.700 0.195 0.000 0.746 2276 E HN 0.691 nan 8.360 nan 0.000 0.452 2277 N N 0.325 119.092 118.700 0.112 0.000 2.309 2277 N HA -0.126 4.616 4.740 0.002 0.000 0.182 2277 N C 1.559 177.135 175.510 0.111 0.000 1.018 2277 N CA 1.107 54.258 53.050 0.168 0.000 0.876 2277 N CB 0.044 38.724 38.487 0.322 0.000 0.972 2277 N HN 0.143 nan 8.380 nan 0.000 0.434 2278 A N 0.189 123.064 122.820 0.091 0.000 1.898 2278 A HA 0.109 4.430 4.320 0.002 0.000 0.216 2278 A C 2.293 179.923 177.584 0.078 0.000 1.181 2278 A CA 1.550 53.632 52.037 0.075 0.000 0.620 2278 A CB -1.082 17.953 19.000 0.059 0.000 0.819 2278 A HN 0.385 nan 8.150 nan 0.000 0.442 2279 A N -0.376 122.520 122.820 0.127 0.000 1.902 2279 A HA -0.040 4.281 4.320 0.002 0.000 0.217 2279 A C 2.184 179.824 177.584 0.092 0.000 1.181 2279 A CA 1.407 53.544 52.037 0.166 0.000 0.623 2279 A CB -0.602 18.578 19.000 0.299 0.000 0.818 2279 A HN 0.489 nan 8.150 nan 0.000 0.443 2280 L N -0.646 120.531 121.223 -0.077 0.000 2.042 2280 L HA -0.253 4.088 4.340 0.002 0.000 0.210 2280 L C 2.896 179.672 176.870 -0.156 0.000 1.076 2280 L CA 2.136 56.744 54.840 -0.387 0.000 0.749 2280 L CB -0.344 41.364 42.059 -0.584 0.000 0.893 2280 L HN 0.649 nan 8.230 nan 0.000 0.432 2281 Q N -0.526 119.244 119.800 -0.050 0.000 2.119 2281 Q HA -0.294 4.048 4.340 0.002 0.000 0.201 2281 Q C 2.123 178.126 176.000 0.004 0.000 0.972 2281 Q CA 1.664 57.466 55.803 -0.003 0.000 0.847 2281 Q CB -0.027 28.737 28.738 0.043 0.000 0.903 2281 Q HN 0.552 nan 8.270 nan 0.000 0.433 2282 Q N -0.260 119.550 119.800 0.017 0.000 2.135 2282 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 2282 Q C 2.013 178.019 176.000 0.011 0.000 0.981 2282 Q CA 1.139 56.957 55.803 0.024 0.000 0.856 2282 Q CB 0.064 28.827 28.738 0.042 0.000 0.902 2282 Q HN 0.311 nan 8.270 nan 0.000 0.425 2283 L N -0.624 120.596 121.223 -0.005 0.000 1.994 2283 L HA -0.159 4.182 4.340 0.002 0.000 0.208 2283 L C 2.253 179.102 176.870 -0.034 0.000 1.071 2283 L CA 1.322 56.149 54.840 -0.022 0.000 0.745 2283 L CB -0.886 41.148 42.059 -0.042 0.000 0.892 2283 L HN 0.094 nan 8.230 nan 0.000 0.431 2284 V N -0.487 119.401 119.914 -0.044 0.000 2.343 2284 V HA -0.249 3.872 4.120 0.002 0.000 0.247 2284 V C 2.589 178.678 176.094 -0.007 0.000 1.051 2284 V CA 1.578 63.859 62.300 -0.032 0.000 1.036 2284 V CB -0.507 31.297 31.823 -0.033 0.000 0.654 2284 V HN 0.465 nan 8.190 nan 0.000 0.451 2285 V N -0.585 119.331 119.914 0.004 0.000 2.295 2285 V HA -0.195 3.926 4.120 0.002 0.000 0.246 2285 V C 2.512 178.607 176.094 0.002 0.000 1.049 2285 V CA 2.011 64.317 62.300 0.009 0.000 1.024 2285 V CB -1.617 30.215 31.823 0.016 0.000 0.648 2285 V HN 0.394 nan 8.190 nan 0.000 0.447 2286 A N 0.216 123.035 122.820 -0.001 0.000 1.978 2286 A HA -0.192 4.129 4.320 0.002 0.000 0.220 2286 A C 2.159 179.734 177.584 -0.015 0.000 1.170 2286 A CA 2.348 54.382 52.037 -0.006 0.000 0.636 2286 A CB -0.573 18.422 19.000 -0.009 0.000 0.810 2286 A HN 0.553 nan 8.150 nan 0.000 0.448 2287 K N -1.369 119.019 120.400 -0.021 0.000 2.361 2287 K HA 0.061 4.382 4.320 0.002 0.000 0.196 2287 K C 0.540 177.132 176.600 -0.013 0.000 1.039 2287 K CA 0.545 56.818 56.287 -0.023 0.000 1.001 2287 K CB -0.089 32.390 32.500 -0.034 0.000 0.795 2287 K HN 0.510 nan 8.250 nan 0.000 0.495 2288 N N 1.267 119.963 118.700 -0.007 0.000 2.725 2288 N HA -0.231 4.510 4.740 0.002 0.000 0.251 2288 N C -1.500 174.010 175.510 0.001 0.000 1.031 2288 N CA 0.833 53.883 53.050 -0.001 0.000 0.720 2288 N CB -0.756 37.730 38.487 -0.002 0.000 0.930 2288 N HN 0.237 nan 8.380 nan 0.000 0.543 2289 E N -0.664 119.535 120.200 -0.003 0.000 2.291 2289 E HA 0.717 5.068 4.350 0.002 0.000 0.276 2289 E C -0.811 175.779 176.600 -0.015 0.000 0.896 2289 E CA -0.127 56.268 56.400 -0.008 0.000 0.774 2289 E CB 1.320 31.008 29.700 -0.020 0.000 1.227 2289 E HN 0.396 nan 8.360 nan 0.000 0.413 2290 A N 2.587 125.405 122.820 -0.003 0.000 2.407 2290 A HA 0.692 5.013 4.320 0.002 0.000 0.248 2290 A C -0.075 177.421 177.584 -0.146 0.000 1.082 2290 A CA 0.377 52.397 52.037 -0.028 0.000 0.785 2290 A CB 0.438 19.451 19.000 0.022 0.000 1.020 2290 A HN 0.646 nan 8.150 nan 0.000 0.489 2291 A N 1.038 123.754 122.820 -0.173 0.000 2.330 2291 A HA 0.745 5.066 4.320 0.002 0.000 0.329 2291 A C -0.693 176.765 177.584 -0.210 0.000 1.135 2291 A CA -0.526 51.401 52.037 -0.184 0.000 0.817 2291 A CB 0.422 19.336 19.000 -0.144 0.000 1.269 2291 A HN 0.640 nan 8.150 nan 0.000 0.469 2292 F N 0.748 120.657 119.950 -0.068 0.000 2.399 2292 F HA 0.437 4.965 4.527 0.002 0.000 0.342 2292 F C 0.559 176.300 175.800 -0.099 0.000 1.106 2292 F CA -0.207 57.769 58.000 -0.040 0.000 1.196 2292 F CB 0.764 39.836 39.000 0.119 0.000 1.163 2292 F HN 0.345 nan 8.300 nan 0.000 0.547 2293 L N 1.901 123.172 121.223 0.080 0.000 2.400 2293 L HA 0.293 4.634 4.340 0.002 0.000 0.264 2293 L C 1.340 178.251 176.870 0.070 0.000 1.061 2293 L CA -0.435 54.352 54.840 -0.088 0.000 0.799 2293 L CB 1.379 43.173 42.059 -0.443 0.000 1.240 2293 L HN 0.708 nan 8.230 nan 0.000 0.461 2294 S N -0.210 115.532 115.700 0.070 0.000 2.428 2294 S HA -0.000 4.471 4.470 0.002 0.000 0.230 2294 S C 0.815 175.504 174.600 0.150 0.000 1.014 2294 S CA 0.188 58.501 58.200 0.188 0.000 0.957 2294 S CB -0.168 63.133 63.200 0.168 0.000 0.784 2294 S HN 0.490 nan 8.310 nan 0.000 0.499 2295 M N 2.997 122.604 119.600 0.011 0.000 2.243 2295 M HA 0.474 4.955 4.480 0.002 0.000 0.341 2295 M C 0.037 176.347 176.300 0.017 0.000 1.130 2295 M CA 0.062 55.363 55.300 0.002 0.000 1.162 2295 M CB -0.495 32.055 32.600 -0.083 0.000 1.497 2295 M HN 0.323 nan 8.290 nan 0.000 0.456 2296 T N -1.795 112.773 114.554 0.024 0.000 2.883 2296 T HA 0.518 4.869 4.350 0.002 0.000 0.301 2296 T C -0.426 174.108 174.700 -0.276 0.000 1.158 2296 T CA -0.821 61.216 62.100 -0.105 0.000 1.007 2296 T CB 2.076 70.773 68.868 -0.285 0.000 1.186 2296 T HN 0.723 nan 8.240 nan 0.000 0.499 2297 D N -0.089 119.927 120.400 -0.640 0.000 2.755 2297 D HA 0.121 4.762 4.640 0.002 0.000 0.257 2297 D C 1.219 177.281 176.300 -0.397 0.000 1.291 2297 D CA -0.400 53.161 54.000 -0.731 0.000 0.836 2297 D CB -0.206 39.769 40.800 -1.375 0.000 1.059 2297 D HN 0.489 nan 8.370 nan 0.000 0.486 2298 S N -0.778 114.764 115.700 -0.263 0.000 2.562 2298 S HA -0.039 4.432 4.470 0.002 0.000 0.221 2298 S C 1.626 176.150 174.600 -0.126 0.000 0.975 2298 S CA 0.098 58.191 58.200 -0.178 0.000 0.918 2298 S CB 0.282 63.396 63.200 -0.143 0.000 0.772 2298 S HN 0.236 nan 8.310 nan 0.000 0.531 2299 K N 1.260 121.588 120.400 -0.121 0.000 2.099 2299 K HA 0.105 4.426 4.320 0.002 0.000 0.203 2299 K C -0.373 176.172 176.600 -0.093 0.000 1.047 2299 K CA 0.922 57.158 56.287 -0.084 0.000 0.963 2299 K CB 0.316 32.780 32.500 -0.059 0.000 0.759 2299 K HN 0.257 nan 8.250 nan 0.000 0.451 2300 T N 1.503 115.982 114.554 -0.124 0.000 2.906 2300 T HA 0.089 4.440 4.350 0.002 0.000 0.302 2300 T C -1.507 173.090 174.700 -0.171 0.000 1.002 2300 T CA -0.601 61.430 62.100 -0.114 0.000 0.988 2300 T CB 1.587 70.408 68.868 -0.079 0.000 0.972 2300 T HN 0.061 nan 8.240 nan 0.000 0.447 2301 E N 2.174 122.284 120.200 -0.151 0.000 2.406 2301 E HA 0.332 4.684 4.350 0.002 0.000 0.247 2301 E C 1.272 177.781 176.600 -0.153 0.000 1.160 2301 E CA 1.253 57.550 56.400 -0.171 0.000 0.950 2301 E CB -0.773 28.860 29.700 -0.111 0.000 0.993 2301 E HN 0.969 nan 8.360 nan 0.000 0.472 2302 G N 3.886 112.552 108.800 -0.223 0.000 2.184 2302 G HA2 -0.220 3.741 3.960 0.002 0.000 0.206 2302 G HA3 -0.220 3.741 3.960 0.002 0.000 0.206 2302 G C -0.237 174.637 174.900 -0.043 0.000 0.995 2302 G CA -0.056 44.986 45.100 -0.097 0.000 0.651 2302 G HN 0.419 nan 8.290 nan 0.000 0.511 2303 K N 0.754 121.076 120.400 -0.131 0.000 2.464 2303 K HA 0.652 4.973 4.320 0.002 0.000 0.252 2303 K C -0.433 176.114 176.600 -0.089 0.000 1.000 2303 K CA -0.540 55.735 56.287 -0.021 0.000 0.951 2303 K CB 0.369 32.857 32.500 -0.021 0.000 1.183 2303 K HN 0.107 nan 8.250 nan 0.000 0.445 2304 F N 1.603 121.583 119.950 0.050 0.000 2.456 2304 F HA 0.200 4.728 4.527 0.002 0.000 0.358 2304 F C 1.201 176.979 175.800 -0.036 0.000 1.095 2304 F CA 0.052 58.076 58.000 0.040 0.000 1.216 2304 F CB 0.855 39.957 39.000 0.171 0.000 1.125 2304 F HN 0.375 nan 8.300 nan 0.000 0.549 2305 T N 0.413 114.992 114.554 0.043 0.000 2.912 2305 T HA 0.544 4.895 4.350 0.002 0.000 0.288 2305 T C -0.755 173.937 174.700 -0.014 0.000 1.030 2305 T CA -0.869 61.235 62.100 0.006 0.000 1.020 2305 T CB 0.963 69.849 68.868 0.030 0.000 1.056 2305 T HN 0.243 nan 8.240 nan 0.000 0.480 2306 Y N 2.163 122.522 120.300 0.100 0.000 2.314 2306 Y HA 0.274 4.825 4.550 0.002 0.000 0.334 2306 Y C -0.867 175.070 175.900 0.062 0.000 1.266 2306 Y CA -1.849 56.298 58.100 0.079 0.000 1.391 2306 Y CB 0.360 38.864 38.460 0.073 0.000 1.306 2306 Y HN 0.467 nan 8.280 nan 0.000 0.558 2307 P HA -0.179 nan 4.420 nan 0.000 0.225 2307 P C 1.326 178.690 177.300 0.107 0.000 1.148 2307 P CA 1.728 64.912 63.100 0.140 0.000 0.779 2307 P CB 0.022 31.794 31.700 0.120 0.000 0.780 2308 T N -1.972 112.653 114.554 0.118 0.000 3.007 2308 T HA 0.109 4.460 4.350 0.002 0.000 0.270 2308 T C 1.511 176.266 174.700 0.091 0.000 1.107 2308 T CA 1.840 63.989 62.100 0.082 0.000 1.118 2308 T CB -0.751 68.148 68.868 0.051 0.000 0.889 2308 T HN 0.307 nan 8.240 nan 0.000 0.506 2309 G N 0.911 109.783 108.800 0.119 0.000 2.259 2309 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 2309 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 2309 G C -0.052 174.914 174.900 0.111 0.000 1.001 2309 G CA 0.127 45.282 45.100 0.091 0.000 0.627 2309 G HN 0.849 nan 8.290 nan 0.000 0.501 2310 E N 1.710 122.007 120.200 0.162 0.000 2.390 2310 E HA 0.621 4.972 4.350 0.002 0.000 0.261 2310 E C 0.388 177.116 176.600 0.213 0.000 1.076 2310 E CA 0.030 56.539 56.400 0.182 0.000 0.905 2310 E CB 0.822 30.641 29.700 0.198 0.000 0.984 2310 E HN 0.199 nan 8.360 nan 0.000 0.427 2311 S N 1.749 117.543 115.700 0.158 0.000 2.576 2311 S HA 0.073 4.544 4.470 0.002 0.000 0.272 2311 S C 0.584 175.272 174.600 0.147 0.000 1.352 2311 S CA -0.650 57.624 58.200 0.124 0.000 1.021 2311 S CB 0.193 63.459 63.200 0.109 0.000 0.887 2311 S HN 0.370 nan 8.310 nan 0.000 0.542 2312 L N 2.040 123.291 121.223 0.046 0.000 2.485 2312 L HA 0.060 4.401 4.340 0.002 0.000 0.275 2312 L C 1.267 178.269 176.870 0.221 0.000 1.207 2312 L CA -0.378 54.468 54.840 0.011 0.000 0.855 2312 L CB 0.119 42.176 42.059 -0.003 0.000 1.114 2312 L HN 0.509 nan 8.230 nan 0.000 0.485 2313 V N 2.348 122.494 119.914 0.386 0.000 2.326 2313 V HA -0.111 4.010 4.120 0.002 0.000 0.238 2313 V C 0.055 176.307 176.094 0.264 0.000 1.038 2313 V CA 0.784 63.267 62.300 0.305 0.000 1.032 2313 V CB -0.247 31.767 31.823 0.319 0.000 0.675 2313 V HN 0.649 nan 8.190 nan 0.000 0.467 2314 Y N 1.319 121.719 120.300 0.167 0.000 2.387 2314 Y HA 0.613 5.164 4.550 0.002 0.000 0.336 2314 Y C -0.063 175.782 175.900 -0.092 0.000 1.067 2314 Y CA -0.823 57.301 58.100 0.040 0.000 1.114 2314 Y CB 1.618 40.127 38.460 0.083 0.000 1.208 2314 Y HN 0.240 nan 8.280 nan 0.000 0.458 2315 S N 3.245 118.328 115.700 -1.028 0.000 2.595 2315 S HA 0.467 4.938 4.470 0.002 0.000 0.281 2315 S C -1.218 172.211 174.600 -1.952 0.000 1.117 2315 S CA -1.014 56.281 58.200 -1.508 0.000 0.873 2315 S CB 1.825 64.563 63.200 -0.770 0.000 1.108 2315 S HN 0.689 nan 8.310 nan 0.000 0.477 2316 N N 0.036 117.316 118.700 -2.366 0.000 2.646 2316 N HA 0.300 5.041 4.740 0.002 0.000 0.296 2316 N C -1.852 173.041 175.510 -1.028 0.000 1.886 2316 N CA -0.433 51.726 53.050 -1.485 0.000 0.855 2316 N CB 0.169 37.882 38.487 -1.290 0.000 1.336 2316 N HN 0.737 nan 8.380 nan 0.000 0.496 2317 W N 1.541 122.478 121.300 -0.605 0.000 2.181 2317 W HA 0.498 5.159 4.660 0.002 0.000 0.335 2317 W C 1.078 177.507 176.519 -0.151 0.000 1.310 2317 W CA -0.754 56.433 57.345 -0.263 0.000 1.226 2317 W CB 0.615 29.959 29.460 -0.193 0.000 1.155 2317 W HN 0.171 nan 8.180 nan 0.000 0.565 2318 A N 5.253 128.220 122.820 0.246 0.000 2.366 2318 A HA 0.351 4.672 4.320 0.002 0.000 0.249 2318 A C -2.045 175.610 177.584 0.118 0.000 1.084 2318 A CA -1.344 50.796 52.037 0.173 0.000 0.794 2318 A CB -0.540 18.612 19.000 0.254 0.000 1.034 2318 A HN 0.420 nan 8.150 nan 0.000 0.491 2319 P HA 0.189 nan 4.420 nan 0.000 0.262 2319 P C 0.799 178.112 177.300 0.022 0.000 1.199 2319 P CA 1.590 64.709 63.100 0.032 0.000 0.763 2319 P CB 0.573 32.285 31.700 0.021 0.000 0.790 2320 G N 2.008 110.800 108.800 -0.012 0.000 2.194 2320 G HA2 -0.162 3.799 3.960 0.002 0.000 0.236 2320 G HA3 -0.162 3.799 3.960 0.002 0.000 0.236 2320 G C -0.028 174.828 174.900 -0.074 0.000 0.987 2320 G CA -0.277 44.802 45.100 -0.033 0.000 0.635 2320 G HN 0.534 nan 8.290 nan 0.000 0.520 2321 E N 1.271 121.416 120.200 -0.092 0.000 2.214 2321 E HA 0.522 4.873 4.350 0.002 0.000 0.274 2321 E C -2.425 173.778 176.600 -0.662 0.000 0.977 2321 E CA -1.988 54.279 56.400 -0.222 0.000 0.827 2321 E CB 1.963 31.666 29.700 0.005 0.000 1.130 2321 E HN 0.265 nan 8.360 nan 0.000 0.394 2322 P HA 0.148 nan 4.420 nan 0.000 0.285 2322 P C -0.033 177.100 177.300 -0.278 0.000 1.259 2322 P CA -0.269 62.427 63.100 -0.674 0.000 0.794 2322 P CB 0.772 31.937 31.700 -0.892 0.000 0.940 2323 N N 1.289 119.909 118.700 -0.132 0.000 2.197 2323 N HA -0.029 4.712 4.740 0.002 0.000 0.201 2323 N C 0.106 175.601 175.510 -0.026 0.000 1.148 2323 N CA -0.038 52.971 53.050 -0.069 0.000 0.883 2323 N CB -0.695 37.767 38.487 -0.043 0.000 1.012 2323 N HN 0.296 nan 8.380 nan 0.000 0.507 2324 D N 1.109 121.510 120.400 0.002 0.000 2.697 2324 D HA -0.213 4.428 4.640 0.002 0.000 0.238 2324 D C -0.979 175.329 176.300 0.013 0.000 1.152 2324 D CA 0.586 54.598 54.000 0.020 0.000 0.666 2324 D CB -1.364 39.437 40.800 0.001 0.000 1.037 2324 D HN 0.390 nan 8.370 nan 0.000 0.423 2325 D N -0.188 120.225 120.400 0.022 0.000 2.488 2325 D HA 0.265 4.906 4.640 0.002 0.000 0.238 2325 D C 1.671 177.983 176.300 0.020 0.000 1.138 2325 D CA 1.702 55.714 54.000 0.020 0.000 0.873 2325 D CB 0.317 41.136 40.800 0.032 0.000 1.183 2325 D HN 0.649 nan 8.370 nan 0.000 0.458 2326 G N 2.588 111.396 108.800 0.013 0.000 2.168 2326 G HA2 -0.297 3.664 3.960 0.002 0.000 0.263 2326 G HA3 -0.297 3.664 3.960 0.002 0.000 0.263 2326 G C 1.039 175.943 174.900 0.006 0.000 0.977 2326 G CA 0.572 45.678 45.100 0.011 0.000 0.659 2326 G HN 1.398 nan 8.290 nan 0.000 0.533 2327 G N -1.250 107.552 108.800 0.002 0.000 2.168 2327 G HA2 -0.031 3.930 3.960 0.002 0.000 0.263 2327 G HA3 -0.031 3.930 3.960 0.002 0.000 0.263 2327 G C 1.260 176.158 174.900 -0.003 0.000 0.977 2327 G CA 1.787 46.884 45.100 -0.005 0.000 0.659 2327 G HN 2.303 nan 8.290 nan 0.000 0.533 2328 S N -1.273 114.432 115.700 0.009 0.000 2.539 2328 S HA 0.389 4.860 4.470 0.002 0.000 0.221 2328 S C 0.356 174.968 174.600 0.019 0.000 0.987 2328 S CA 0.219 58.426 58.200 0.013 0.000 0.929 2328 S CB 0.584 63.798 63.200 0.024 0.000 0.832 2328 S HN 0.508 nan 8.310 nan 0.000 0.492 2329 E N 1.513 121.729 120.200 0.026 0.000 2.121 2329 E HA 0.299 4.650 4.350 0.002 0.000 0.255 2329 E C -1.006 175.634 176.600 0.067 0.000 0.906 2329 E CA -0.277 56.157 56.400 0.057 0.000 0.745 2329 E CB 1.051 30.801 29.700 0.083 0.000 1.155 2329 E HN 0.178 nan 8.360 nan 0.000 0.424 2330 D N 1.080 121.489 120.400 0.016 0.000 2.433 2330 D HA 0.108 4.749 4.640 0.002 0.000 0.211 2330 D C -0.066 176.207 176.300 -0.046 0.000 1.114 2330 D CA 0.103 54.071 54.000 -0.053 0.000 0.837 2330 D CB 0.412 41.123 40.800 -0.149 0.000 0.984 2330 D HN 0.254 nan 8.370 nan 0.000 0.505 2331 c N -0.119 118.473 118.600 -0.013 0.000 2.668 2331 c HA 0.746 5.317 4.570 0.002 0.000 0.355 2331 c C -0.043 174.117 174.090 0.117 0.000 1.277 2331 c CA -0.694 55.557 56.329 -0.130 0.000 1.787 2331 c CB 2.345 44.596 42.510 -0.431 0.000 2.233 2331 c HN -0.101 nan 8.230 nan 0.000 0.495 2332 V N 1.655 121.605 119.914 0.061 0.000 2.577 2332 V HA 0.446 4.567 4.120 0.002 0.000 0.303 2332 V C -0.434 175.617 176.094 -0.071 0.000 1.042 2332 V CA -0.386 61.881 62.300 -0.055 0.000 0.872 2332 V CB 1.625 33.245 31.823 -0.339 0.000 0.998 2332 V HN 0.995 nan 8.190 nan 0.000 0.423 2333 E N 4.987 125.074 120.200 -0.188 0.000 2.207 2333 E HA 0.709 5.060 4.350 0.002 0.000 0.270 2333 E C -0.937 175.378 176.600 -0.474 0.000 0.927 2333 E CA -0.792 55.416 56.400 -0.320 0.000 0.799 2333 E CB 3.062 32.531 29.700 -0.384 0.000 1.172 2333 E HN 0.622 nan 8.360 nan 0.000 0.404 2334 I N 3.265 123.596 120.570 -0.398 0.000 2.336 2334 I HA 0.309 4.480 4.170 0.002 0.000 0.292 2334 I C -1.115 174.903 176.117 -0.164 0.000 0.991 2334 I CA -0.891 60.249 61.300 -0.266 0.000 1.227 2334 I CB 0.374 38.271 38.000 -0.172 0.000 1.366 2334 I HN 0.525 nan 8.210 nan 0.000 0.466 2335 F N 3.922 123.889 119.950 0.029 0.000 2.375 2335 F HA 0.219 4.747 4.527 0.002 0.000 0.313 2335 F C 2.106 177.911 175.800 0.008 0.000 1.176 2335 F CA -0.521 57.484 58.000 0.008 0.000 1.142 2335 F CB 0.405 39.421 39.000 0.026 0.000 1.275 2335 F HN 0.568 nan 8.300 nan 0.000 0.544 2336 T N -2.121 112.573 114.554 0.233 0.000 2.869 2336 T HA -0.230 4.121 4.350 0.002 0.000 0.270 2336 T C 1.085 175.843 174.700 0.096 0.000 1.082 2336 T CA 1.470 63.635 62.100 0.108 0.000 1.123 2336 T CB -0.636 68.265 68.868 0.054 0.000 0.856 2336 T HN 0.598 nan 8.240 nan 0.000 0.499 2337 N N 1.336 120.112 118.700 0.126 0.000 2.322 2337 N HA 0.226 4.967 4.740 0.002 0.000 0.194 2337 N C 1.498 177.079 175.510 0.119 0.000 1.126 2337 N CA 0.573 53.681 53.050 0.096 0.000 0.845 2337 N CB -0.267 38.262 38.487 0.070 0.000 0.976 2337 N HN 0.616 nan 8.380 nan 0.000 0.475 2338 G N -0.102 108.792 108.800 0.156 0.000 2.199 2338 G HA2 -0.268 3.693 3.960 0.002 0.000 0.254 2338 G HA3 -0.268 3.693 3.960 0.002 0.000 0.254 2338 G C -0.158 174.855 174.900 0.189 0.000 0.982 2338 G CA 0.110 45.303 45.100 0.156 0.000 0.632 2338 G HN 0.357 nan 8.290 nan 0.000 0.529 2339 K N -0.081 120.449 120.400 0.216 0.000 2.185 2339 K HA 0.406 4.727 4.320 0.002 0.000 0.271 2339 K C -0.114 176.647 176.600 0.268 0.000 1.013 2339 K CA -0.496 55.906 56.287 0.191 0.000 0.943 2339 K CB 0.758 33.400 32.500 0.237 0.000 0.998 2339 K HN 0.196 nan 8.250 nan 0.000 0.468 2340 W N 1.159 122.373 121.300 -0.143 0.000 2.449 2340 W HA 0.305 4.966 4.660 0.002 0.000 0.331 2340 W C 0.575 177.024 176.519 -0.116 0.000 1.119 2340 W CA -0.709 56.457 57.345 -0.298 0.000 1.240 2340 W CB 0.181 29.297 29.460 -0.573 0.000 1.251 2340 W HN 0.507 nan 8.180 nan 0.000 0.576 2341 N N 1.735 120.404 118.700 -0.051 0.000 2.242 2341 N HA 0.203 4.944 4.740 0.002 0.000 0.292 2341 N C -1.557 174.019 175.510 0.110 0.000 1.125 2341 N CA -0.570 52.516 53.050 0.060 0.000 0.783 2341 N CB 1.465 39.854 38.487 -0.163 0.000 1.558 2341 N HN 0.349 nan 8.380 nan 0.000 0.472 2342 D N 1.198 121.714 120.400 0.194 0.000 2.256 2342 D HA 0.418 5.060 4.640 0.002 0.000 0.250 2342 D C -0.362 176.018 176.300 0.133 0.000 1.093 2342 D CA -0.198 53.918 54.000 0.193 0.000 0.882 2342 D CB 1.510 42.436 40.800 0.209 0.000 1.185 2342 D HN 0.383 nan 8.370 nan 0.000 0.437 2343 R N 0.701 121.287 120.500 0.144 0.000 2.808 2343 R HA 0.676 5.017 4.340 0.002 0.000 0.272 2343 R C -1.156 175.239 176.300 0.159 0.000 0.995 2343 R CA -0.801 55.382 56.100 0.138 0.000 0.917 2343 R CB 1.827 32.200 30.300 0.123 0.000 1.217 2343 R HN 0.564 nan 8.270 nan 0.000 0.471 2344 A N 1.480 124.382 122.820 0.137 0.000 2.511 2344 A HA 0.117 4.438 4.320 0.002 0.000 0.242 2344 A C 0.902 178.586 177.584 0.166 0.000 1.069 2344 A CA -0.151 51.953 52.037 0.112 0.000 0.763 2344 A CB -0.216 18.842 19.000 0.096 0.000 1.001 2344 A HN 0.988 nan 8.150 nan 0.000 0.498 2345 c N 2.039 120.674 118.600 0.058 0.000 2.422 2345 c HA -0.005 4.566 4.570 0.002 0.000 0.286 2345 c C 2.386 176.562 174.090 0.143 0.000 1.412 2345 c CA 0.929 57.255 56.329 -0.005 0.000 1.786 2345 c CB -1.377 41.062 42.510 -0.117 0.000 1.835 2345 c HN 0.983 nan 8.230 nan 0.000 0.533 2346 G N 0.067 108.959 108.800 0.153 0.000 2.985 2346 G HA2 0.040 4.001 3.960 0.002 0.000 0.209 2346 G HA3 0.040 4.001 3.960 0.002 0.000 0.209 2346 G C 0.517 175.536 174.900 0.199 0.000 1.165 2346 G CA 0.108 45.300 45.100 0.153 0.000 0.776 2346 G HN 0.450 nan 8.290 nan 0.000 0.541 2347 E N 0.618 120.986 120.200 0.279 0.000 2.371 2347 E HA 0.246 4.597 4.350 0.002 0.000 0.257 2347 E C -0.181 176.580 176.600 0.267 0.000 1.134 2347 E CA 0.001 56.532 56.400 0.218 0.000 0.919 2347 E CB 0.991 30.785 29.700 0.156 0.000 1.025 2347 E HN 0.132 nan 8.360 nan 0.000 0.438 2348 K N 2.364 122.842 120.400 0.130 0.000 2.234 2348 K HA 0.350 4.671 4.320 0.002 0.000 0.277 2348 K C 0.103 176.686 176.600 -0.029 0.000 1.038 2348 K CA -0.557 55.805 56.287 0.125 0.000 0.888 2348 K CB 1.111 33.667 32.500 0.093 0.000 1.091 2348 K HN 0.110 nan 8.250 nan 0.000 0.467 2349 R N 1.609 122.036 120.500 -0.121 0.000 2.888 2349 R HA 0.371 4.712 4.340 0.002 0.000 0.264 2349 R C -0.724 175.508 176.300 -0.114 0.000 1.045 2349 R CA -1.375 54.529 56.100 -0.327 0.000 0.962 2349 R CB 0.815 30.522 30.300 -0.988 0.000 1.210 2349 R HN 0.388 nan 8.270 nan 0.000 0.479 2350 L N 1.189 122.342 121.223 -0.118 0.000 2.490 2350 L HA 0.077 4.418 4.340 0.002 0.000 0.274 2350 L C -0.520 176.328 176.870 -0.038 0.000 1.201 2350 L CA 0.340 55.142 54.840 -0.063 0.000 0.869 2350 L CB 0.653 42.662 42.059 -0.082 0.000 1.123 2350 L HN 0.247 nan 8.230 nan 0.000 0.484 2351 V N 6.344 126.224 119.914 -0.056 0.000 2.385 2351 V HA 0.369 4.490 4.120 0.002 0.000 0.269 2351 V C -0.193 175.847 176.094 -0.091 0.000 1.043 2351 V CA -0.447 61.824 62.300 -0.048 0.000 0.906 2351 V CB 1.214 32.978 31.823 -0.098 0.000 0.995 2351 V HN 0.522 nan 8.190 nan 0.000 0.467 2352 V N 4.720 124.605 119.914 -0.050 0.000 2.531 2352 V HA 0.467 4.589 4.120 0.002 0.000 0.301 2352 V C -0.165 175.920 176.094 -0.015 0.000 1.034 2352 V CA -0.468 61.806 62.300 -0.044 0.000 0.865 2352 V CB 1.836 33.600 31.823 -0.098 0.000 0.995 2352 V HN 0.951 nan 8.190 nan 0.000 0.424 2353 c N 3.566 122.177 118.600 0.019 0.000 2.470 2353 c HA 0.791 5.362 4.570 0.002 0.000 0.341 2353 c C 0.034 174.093 174.090 -0.052 0.000 1.190 2353 c CA -0.766 55.512 56.329 -0.084 0.000 1.904 2353 c CB 1.448 43.840 42.510 -0.197 0.000 2.354 2353 c HN 1.019 nan 8.230 nan 0.000 0.509 2354 E N 0.601 120.656 120.200 -0.241 0.000 2.238 2354 E HA 0.768 5.119 4.350 0.002 0.000 0.267 2354 E C -1.641 174.617 176.600 -0.571 0.000 0.887 2354 E CA -0.333 55.954 56.400 -0.188 0.000 0.769 2354 E CB 1.325 31.013 29.700 -0.020 0.000 1.187 2354 E HN 0.497 nan 8.360 nan 0.000 0.416 2355 F N 0.000 119.924 119.950 -0.043 0.000 2.286 2355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 2355 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 2355 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 2355 F HN 0.000 nan 8.300 nan 0.000 0.574