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_B DATA FIRST_RESID 1205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 1205 A HA 0.000 nan 4.320 nan 0.000 0.244 1205 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1205 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1206 S N 0.878 116.577 115.700 -0.002 0.000 2.353 1206 S HA -0.217 4.254 4.470 0.002 0.000 0.222 1206 S C 1.860 176.458 174.600 -0.002 0.000 1.035 1206 S CA 1.486 59.684 58.200 -0.002 0.000 1.025 1206 S CB -1.019 62.180 63.200 -0.003 0.000 0.902 1206 S HN 0.584 nan 8.310 nan 0.000 0.440 1207 L N 0.943 122.165 121.223 -0.002 0.000 2.113 1207 L HA -0.284 4.057 4.340 0.002 0.000 0.221 1207 L C 2.915 179.784 176.870 -0.002 0.000 1.084 1207 L CA 1.983 56.821 54.840 -0.002 0.000 0.787 1207 L CB -0.726 41.331 42.059 -0.002 0.000 0.893 1207 L HN 0.262 nan 8.230 nan 0.000 0.440 1208 R N 0.216 120.715 120.500 -0.001 0.000 2.139 1208 R HA -0.194 4.147 4.340 0.002 0.000 0.243 1208 R C 2.348 178.647 176.300 -0.001 0.000 1.145 1208 R CA 1.554 57.653 56.100 -0.001 0.000 0.976 1208 R CB -0.254 30.046 30.300 -0.001 0.000 0.866 1208 R HN 0.503 nan 8.270 nan 0.000 0.449 1209 Q N -0.796 119.003 119.800 -0.002 0.000 2.079 1209 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 1209 Q C 2.116 178.115 176.000 -0.002 0.000 0.974 1209 Q CA 1.690 57.491 55.803 -0.002 0.000 0.840 1209 Q CB -0.028 28.708 28.738 -0.003 0.000 0.898 1209 Q HN 0.484 nan 8.270 nan 0.000 0.430 1210 Q N -0.221 119.577 119.800 -0.003 0.000 2.137 1210 Q HA -0.063 4.278 4.340 0.002 0.000 0.198 1210 Q C 2.238 178.236 176.000 -0.002 0.000 0.960 1210 Q CA 0.993 56.794 55.803 -0.003 0.000 0.847 1210 Q CB 0.180 28.916 28.738 -0.004 0.000 0.915 1210 Q HN 0.167 nan 8.270 nan 0.000 0.448 1211 V N 1.527 121.440 119.914 -0.001 0.000 2.343 1211 V HA -0.265 3.856 4.120 0.002 0.000 0.247 1211 V C 1.988 178.083 176.094 0.001 0.000 1.051 1211 V CA 1.900 64.200 62.300 -0.000 0.000 1.036 1211 V CB -0.471 31.352 31.823 -0.000 0.000 0.654 1211 V HN 0.356 nan 8.190 nan 0.000 0.451 1212 E N 0.056 120.256 120.200 0.001 0.000 2.110 1212 E HA -0.189 4.162 4.350 0.002 0.000 0.193 1212 E C 2.352 178.954 176.600 0.003 0.000 0.988 1212 E CA 1.248 57.650 56.400 0.003 0.000 0.804 1212 E CB -0.269 29.432 29.700 0.002 0.000 0.745 1212 E HN 0.606 nan 8.360 nan 0.000 0.458 1213 A N 1.429 124.249 122.820 0.000 0.000 1.877 1213 A HA -0.174 4.147 4.320 0.002 0.000 0.216 1213 A C 2.218 179.803 177.584 0.002 0.000 1.186 1213 A CA 1.020 53.056 52.037 -0.001 0.000 0.620 1213 A CB -0.706 18.291 19.000 -0.005 0.000 0.822 1213 A HN 0.135 nan 8.150 nan 0.000 0.443 1214 L N -1.181 120.044 121.223 0.002 0.000 2.013 1214 L HA -0.300 4.041 4.340 0.002 0.000 0.212 1214 L C 2.921 179.797 176.870 0.011 0.000 1.073 1214 L CA 2.030 56.873 54.840 0.005 0.000 0.753 1214 L CB -0.600 41.461 42.059 0.002 0.000 0.890 1214 L HN 0.492 nan 8.230 nan 0.000 0.432 1215 Q N 0.174 119.980 119.800 0.011 0.000 2.077 1215 Q HA -0.196 4.145 4.340 0.002 0.000 0.206 1215 Q C 2.094 178.110 176.000 0.025 0.000 0.989 1215 Q CA 2.218 58.031 55.803 0.016 0.000 0.853 1215 Q CB -0.635 28.110 28.738 0.013 0.000 0.907 1215 Q HN 0.473 nan 8.270 nan 0.000 0.418 1216 G N -0.131 108.683 108.800 0.024 0.000 2.422 1216 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 1216 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 1216 G C 1.188 176.123 174.900 0.058 0.000 1.146 1216 G CA 1.037 46.158 45.100 0.035 0.000 0.769 1216 G HN 0.633 nan 8.290 nan 0.000 0.547 1217 Q N -0.136 119.692 119.800 0.047 0.000 2.212 1217 Q HA 0.115 4.456 4.340 0.002 0.000 0.199 1217 Q C 2.418 178.471 176.000 0.088 0.000 0.950 1217 Q CA 0.922 56.769 55.803 0.072 0.000 0.863 1217 Q CB -0.444 28.314 28.738 0.033 0.000 0.944 1217 Q HN 0.260 nan 8.270 nan 0.000 0.465 1218 V N 1.799 121.743 119.914 0.051 0.000 2.332 1218 V HA -0.309 3.812 4.120 0.002 0.000 0.248 1218 V C 2.499 178.622 176.094 0.049 0.000 1.055 1218 V CA 2.330 64.652 62.300 0.037 0.000 1.038 1218 V CB -0.722 31.113 31.823 0.020 0.000 0.651 1218 V HN 0.441 nan 8.190 nan 0.000 0.450 1219 Q N -0.756 119.080 119.800 0.059 0.000 2.124 1219 Q HA -0.285 4.056 4.340 0.002 0.000 0.202 1219 Q C 2.249 178.295 176.000 0.077 0.000 0.977 1219 Q CA 2.210 58.049 55.803 0.060 0.000 0.850 1219 Q CB -0.161 28.612 28.738 0.058 0.000 0.901 1219 Q HN 0.836 nan 8.270 nan 0.000 0.429 1220 H N 0.011 119.097 119.070 0.027 0.000 2.293 1220 H HA -0.093 4.464 4.556 0.002 0.000 0.300 1220 H C 1.861 177.220 175.328 0.051 0.000 1.082 1220 H CA 1.927 57.996 56.048 0.035 0.000 1.308 1220 H CB -0.239 29.538 29.762 0.025 0.000 1.375 1220 H HN 0.213 nan 8.280 nan 0.000 0.495 1221 L N -0.047 121.187 121.223 0.018 0.000 1.989 1221 L HA -0.271 4.070 4.340 0.002 0.000 0.211 1221 L C 2.719 179.605 176.870 0.027 0.000 1.071 1221 L CA 1.846 56.680 54.840 -0.010 0.000 0.749 1221 L CB -0.559 41.503 42.059 0.006 0.000 0.890 1221 L HN 0.400 nan 8.230 nan 0.000 0.431 1222 Q N -0.705 119.120 119.800 0.041 0.000 2.096 1222 Q HA -0.271 4.070 4.340 0.002 0.000 0.208 1222 Q C 2.243 178.286 176.000 0.071 0.000 0.993 1222 Q CA 2.312 58.163 55.803 0.079 0.000 0.862 1222 Q CB -0.216 28.554 28.738 0.053 0.000 0.915 1222 Q HN 0.585 nan 8.270 nan 0.000 0.416 1223 A N -0.188 122.636 122.820 0.007 0.000 1.968 1223 A HA 0.008 4.329 4.320 0.002 0.000 0.217 1223 A C 2.120 179.698 177.584 -0.011 0.000 1.169 1223 A CA 1.333 53.363 52.037 -0.012 0.000 0.638 1223 A CB -0.606 18.374 19.000 -0.034 0.000 0.812 1223 A HN 0.451 nan 8.150 nan 0.000 0.446 1224 A N -1.363 121.432 122.820 -0.042 0.000 1.929 1224 A HA 0.077 4.398 4.320 0.002 0.000 0.216 1224 A C 1.946 179.682 177.584 0.253 0.000 1.176 1224 A CA 1.331 53.405 52.037 0.062 0.000 0.628 1224 A CB -0.620 18.353 19.000 -0.045 0.000 0.816 1224 A HN 0.494 nan 8.150 nan 0.000 0.444 1225 F N 1.565 121.539 119.950 0.040 0.000 2.134 1225 F HA -0.121 4.407 4.527 0.001 0.000 0.299 1225 F C 2.596 178.445 175.800 0.082 0.000 1.097 1225 F CA 1.433 59.475 58.000 0.069 0.000 1.264 1225 F CB -0.527 38.478 39.000 0.009 0.000 1.001 1225 F HN 0.209 nan 8.300 nan 0.000 0.479 1226 S N -0.352 115.327 115.700 -0.035 0.000 2.383 1226 S HA -0.311 4.160 4.470 0.002 0.000 0.229 1226 S C 1.998 176.517 174.600 -0.135 0.000 1.030 1226 S CA 1.549 59.681 58.200 -0.113 0.000 1.002 1226 S CB -0.524 62.652 63.200 -0.041 0.000 0.829 1226 S HN 0.573 nan 8.310 nan 0.000 0.467 1227 Q N -0.495 119.250 119.800 -0.092 0.000 2.079 1227 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 1227 Q C 1.698 177.528 176.000 -0.283 0.000 0.974 1227 Q CA 1.273 56.974 55.803 -0.170 0.000 0.840 1227 Q CB -0.194 28.444 28.738 -0.167 0.000 0.898 1227 Q HN 0.620 nan 8.270 nan 0.000 0.430 1228 Y N 0.901 121.102 120.300 -0.165 0.000 2.224 1228 Y HA -0.192 4.359 4.550 0.002 0.000 0.289 1228 Y C 2.197 177.962 175.900 -0.226 0.000 1.146 1228 Y CA 1.514 59.516 58.100 -0.164 0.000 1.182 1228 Y CB 0.093 38.489 38.460 -0.106 0.000 0.983 1228 Y HN 0.068 nan 8.280 nan 0.000 0.524 1229 K N 0.301 120.536 120.400 -0.275 0.000 2.044 1229 K HA -0.243 4.078 4.320 0.002 0.000 0.210 1229 K C 1.923 178.446 176.600 -0.129 0.000 1.049 1229 K CA 1.972 58.105 56.287 -0.258 0.000 0.927 1229 K CB -0.228 32.083 32.500 -0.315 0.000 0.713 1229 K HN 0.325 nan 8.250 nan 0.000 0.443 1230 K N 0.508 120.831 120.400 -0.128 0.000 2.097 1230 K HA -0.087 4.234 4.320 0.002 0.000 0.205 1230 K C 2.125 178.705 176.600 -0.033 0.000 1.050 1230 K CA 1.152 57.392 56.287 -0.077 0.000 0.938 1230 K CB -0.093 32.344 32.500 -0.105 0.000 0.718 1230 K HN -0.053 nan 8.250 nan 0.000 0.442 1231 V N 1.780 121.639 119.914 -0.091 0.000 2.358 1231 V HA -0.196 3.925 4.120 0.002 0.000 0.246 1231 V C 2.366 178.495 176.094 0.059 0.000 1.047 1231 V CA 1.591 63.867 62.300 -0.040 0.000 1.035 1231 V CB -0.334 31.367 31.823 -0.204 0.000 0.658 1231 V HN 0.317 nan 8.190 nan 0.000 0.452 1232 E N 0.088 120.306 120.200 0.030 0.000 2.051 1232 E HA -0.195 4.156 4.350 0.002 0.000 0.192 1232 E C 1.960 178.581 176.600 0.034 0.000 0.991 1232 E CA 1.214 57.639 56.400 0.042 0.000 0.799 1232 E CB -0.127 29.584 29.700 0.019 0.000 0.748 1232 E HN 0.358 nan 8.360 nan 0.000 0.449 1233 L N 0.304 121.551 121.223 0.039 0.000 2.610 1233 L HA 0.042 4.383 4.340 0.002 0.000 0.232 1233 L C 0.521 177.440 176.870 0.082 0.000 1.149 1233 L CA 0.388 55.256 54.840 0.047 0.000 0.872 1233 L CB -0.622 41.460 42.059 0.039 0.000 0.992 1233 L HN -0.007 nan 8.230 nan 0.000 0.447 1234 F N 2.404 122.340 119.950 -0.023 0.000 2.404 1234 F HA 0.427 4.956 4.527 0.002 0.000 0.345 1234 F C -1.441 174.353 175.800 -0.010 0.000 1.110 1234 F CA -2.429 55.559 58.000 -0.019 0.000 1.130 1234 F CB 1.066 40.046 39.000 -0.033 0.000 1.129 1234 F HN -0.071 nan 8.300 nan 0.000 0.500 1235 P HA 0.144 nan 4.420 nan 0.000 0.268 1235 P C -0.427 176.721 177.300 -0.253 0.000 1.329 1235 P CA 0.352 63.025 63.100 -0.712 0.000 0.899 1235 P CB 0.392 31.545 31.700 -0.912 0.000 1.378 1236 N N 0.149 118.744 118.700 -0.175 0.000 2.203 1236 N HA 0.174 4.915 4.740 0.002 0.000 0.207 1236 N C 0.799 176.300 175.510 -0.015 0.000 1.130 1236 N CA 0.290 53.286 53.050 -0.090 0.000 0.861 1236 N CB 1.155 39.588 38.487 -0.090 0.000 1.005 1236 N HN 0.172 nan 8.380 nan 0.000 0.507 1237 G N -0.102 108.706 108.800 0.013 0.000 2.569 1237 G HA2 0.569 4.530 3.960 0.002 0.000 0.300 1237 G HA3 0.569 4.530 3.960 0.002 0.000 0.300 1237 G C -1.368 173.586 174.900 0.089 0.000 1.269 1237 G CA -0.136 45.005 45.100 0.068 0.000 0.959 1237 G HN -0.010 nan 8.290 nan 0.000 0.478 1238 Q N -0.398 119.482 119.800 0.133 0.000 2.295 1238 Q HA 0.550 4.891 4.340 0.002 0.000 0.268 1238 Q C -0.736 175.337 176.000 0.121 0.000 1.010 1238 Q CA -0.617 55.268 55.803 0.136 0.000 0.856 1238 Q CB 1.922 30.771 28.738 0.185 0.000 1.349 1238 Q HN 0.845 nan 8.270 nan 0.000 0.412 1239 S N 1.231 116.967 115.700 0.061 0.000 2.537 1239 S HA 0.949 5.420 4.470 0.002 0.000 0.301 1239 S C -0.679 173.922 174.600 0.002 0.000 1.092 1239 S CA -0.636 57.565 58.200 0.000 0.000 1.048 1239 S CB 1.592 64.785 63.200 -0.012 0.000 1.053 1239 S HN 0.576 nan 8.310 nan 0.000 0.501 1240 V N 0.747 120.632 119.914 -0.049 0.000 2.612 1240 V HA 0.805 4.926 4.120 0.002 0.000 0.301 1240 V C 1.001 177.061 176.094 -0.056 0.000 1.059 1240 V CA -0.138 62.149 62.300 -0.023 0.000 0.886 1240 V CB 0.250 32.078 31.823 0.008 0.000 1.007 1240 V HN 1.555 nan 8.190 nan 0.000 0.426 1241 G N 3.352 112.131 108.800 -0.035 0.000 2.611 1241 G HA2 -0.305 3.656 3.960 0.002 0.000 0.301 1241 G HA3 -0.305 3.656 3.960 0.002 0.000 0.301 1241 G C 0.715 175.587 174.900 -0.045 0.000 1.233 1241 G CA 0.924 46.001 45.100 -0.038 0.000 0.993 1241 G HN 0.840 nan 8.290 nan 0.000 0.553 1242 E N 1.006 121.174 120.200 -0.053 0.000 2.502 1242 E HA 0.082 4.433 4.350 0.002 0.000 0.194 1242 E C 1.130 177.686 176.600 -0.073 0.000 1.062 1242 E CA 0.471 56.843 56.400 -0.047 0.000 0.867 1242 E CB -0.011 29.664 29.700 -0.040 0.000 0.888 1242 E HN 0.400 nan 8.360 nan 0.000 0.510 1243 K N 0.906 121.228 120.400 -0.130 0.000 2.156 1243 K HA 0.403 4.724 4.320 0.002 0.000 0.254 1243 K C -0.885 175.565 176.600 -0.250 0.000 0.950 1243 K CA -0.468 55.686 56.287 -0.222 0.000 0.849 1243 K CB 1.096 33.383 32.500 -0.355 0.000 1.100 1243 K HN -0.104 nan 8.250 nan 0.000 0.434 1244 I N 3.713 124.155 120.570 -0.213 0.000 2.509 1244 I HA 0.331 4.502 4.170 0.002 0.000 0.293 1244 I C -1.009 175.014 176.117 -0.158 0.000 1.020 1244 I CA -0.963 60.266 61.300 -0.118 0.000 1.088 1244 I CB 1.286 39.319 38.000 0.055 0.000 1.267 1244 I HN 0.482 nan 8.210 nan 0.000 0.430 1245 F N 4.788 124.789 119.950 0.084 0.000 2.443 1245 F HA 0.541 5.069 4.527 0.001 0.000 0.335 1245 F C 0.192 176.053 175.800 0.101 0.000 1.104 1245 F CA -0.692 57.344 58.000 0.061 0.000 1.013 1245 F CB 1.476 40.484 39.000 0.014 0.000 1.136 1245 F HN 0.261 nan 8.300 nan 0.000 0.470 1246 K N 1.330 121.929 120.400 0.332 0.000 2.443 1246 K HA 0.391 4.712 4.320 0.002 0.000 0.252 1246 K C -0.818 175.862 176.600 0.133 0.000 0.933 1246 K CA -0.502 55.919 56.287 0.223 0.000 0.792 1246 K CB 1.905 34.559 32.500 0.257 0.000 1.185 1246 K HN 0.681 nan 8.250 nan 0.000 0.425 1247 T N 1.893 116.468 114.554 0.034 0.000 2.882 1247 T HA 0.381 4.733 4.350 0.002 0.000 0.287 1247 T C 0.992 175.617 174.700 -0.124 0.000 0.992 1247 T CA -0.038 62.028 62.100 -0.057 0.000 1.076 1247 T CB 1.227 70.048 68.868 -0.079 0.000 0.961 1247 T HN 0.659 nan 8.240 nan 0.000 0.490 1248 A N 2.802 125.461 122.820 -0.268 0.000 2.119 1248 A HA 0.403 4.724 4.320 0.002 0.000 0.216 1248 A C 1.943 179.214 177.584 -0.522 0.000 1.152 1248 A CA 1.055 52.794 52.037 -0.497 0.000 0.708 1248 A CB -0.974 17.395 19.000 -1.050 0.000 0.805 1248 A HN 1.853 nan 8.150 nan 0.000 0.460 1249 G N -2.007 106.592 108.800 -0.335 0.000 2.199 1249 G HA2 -0.265 3.696 3.960 0.002 0.000 0.254 1249 G HA3 -0.265 3.696 3.960 0.002 0.000 0.254 1249 G C 0.103 174.970 174.900 -0.055 0.000 0.982 1249 G CA 0.632 45.640 45.100 -0.153 0.000 0.632 1249 G HN 1.358 nan 8.290 nan 0.000 0.529 1250 F N -1.497 118.456 119.950 0.005 0.000 2.640 1250 F HA 0.877 5.404 4.527 0.001 0.000 0.324 1250 F C -0.362 175.444 175.800 0.010 0.000 1.077 1250 F CA -2.286 55.718 58.000 0.006 0.000 0.965 1250 F CB 1.345 40.350 39.000 0.010 0.000 1.351 1250 F HN 0.115 nan 8.300 nan 0.000 0.487 1251 V N 1.610 121.718 119.914 0.324 0.000 2.483 1251 V HA 0.605 4.726 4.120 0.002 0.000 0.295 1251 V C -0.493 175.744 176.094 0.239 0.000 1.035 1251 V CA -0.513 61.892 62.300 0.175 0.000 0.896 1251 V CB 1.631 33.517 31.823 0.105 0.000 0.986 1251 V HN 0.825 nan 8.190 nan 0.000 0.447 1252 K N 4.661 125.192 120.400 0.220 0.000 2.556 1252 K HA 0.521 4.842 4.320 0.002 0.000 0.274 1252 K C -2.878 173.888 176.600 0.277 0.000 0.966 1252 K CA -1.756 54.668 56.287 0.228 0.000 0.865 1252 K CB 2.826 35.480 32.500 0.257 0.000 1.444 1252 K HN 0.303 nan 8.250 nan 0.000 0.433 1253 P HA 0.047 nan 4.420 nan 0.000 0.272 1253 P C -0.025 177.422 177.300 0.246 0.000 1.230 1253 P CA -0.199 63.084 63.100 0.305 0.000 0.788 1253 P CB 0.341 32.149 31.700 0.180 0.000 0.949 1254 F N 1.918 121.825 119.950 -0.072 0.000 2.065 1254 F HA -0.288 4.240 4.527 0.002 0.000 0.298 1254 F C 2.110 177.819 175.800 -0.152 0.000 1.112 1254 F CA 2.856 60.624 58.000 -0.388 0.000 1.212 1254 F CB -1.248 37.322 39.000 -0.717 0.000 0.975 1254 F HN 0.319 nan 8.300 nan 0.000 0.476 1255 T N -2.184 112.336 114.554 -0.056 0.000 2.833 1255 T HA -0.184 4.167 4.350 0.002 0.000 0.269 1255 T C 1.722 176.336 174.700 -0.144 0.000 1.054 1255 T CA 1.612 63.637 62.100 -0.125 0.000 1.135 1255 T CB -0.611 68.279 68.868 0.037 0.000 0.869 1255 T HN 0.494 nan 8.240 nan 0.000 0.466 1256 E N 1.473 121.634 120.200 -0.064 0.000 2.028 1256 E HA 0.088 4.439 4.350 0.002 0.000 0.190 1256 E C 2.785 179.361 176.600 -0.040 0.000 0.984 1256 E CA 0.816 57.203 56.400 -0.022 0.000 0.800 1256 E CB -0.380 29.346 29.700 0.043 0.000 0.758 1256 E HN 0.601 nan 8.360 nan 0.000 0.448 1257 A N 1.588 124.385 122.820 -0.039 0.000 1.892 1257 A HA -0.329 3.992 4.320 0.002 0.000 0.218 1257 A C 2.135 179.616 177.584 -0.172 0.000 1.188 1257 A CA 2.002 54.013 52.037 -0.042 0.000 0.631 1257 A CB -0.741 18.270 19.000 0.019 0.000 0.822 1257 A HN 0.250 nan 8.150 nan 0.000 0.447 1258 Q N -0.832 118.735 119.800 -0.388 0.000 2.124 1258 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 1258 Q C 2.082 177.960 176.000 -0.202 0.000 0.977 1258 Q CA 1.297 56.861 55.803 -0.399 0.000 0.850 1258 Q CB -0.177 28.155 28.738 -0.677 0.000 0.901 1258 Q HN 0.721 nan 8.270 nan 0.000 0.429 1259 L N -0.072 121.065 121.223 -0.144 0.000 2.027 1259 L HA -0.209 4.132 4.340 0.002 0.000 0.206 1259 L C 2.236 179.089 176.870 -0.027 0.000 1.074 1259 L CA 0.554 55.353 54.840 -0.067 0.000 0.745 1259 L CB -0.270 41.766 42.059 -0.037 0.000 0.898 1259 L HN 0.316 nan 8.230 nan 0.000 0.433 1260 L N -0.391 120.829 121.223 -0.006 0.000 2.013 1260 L HA -0.293 4.048 4.340 0.002 0.000 0.212 1260 L C 2.678 179.568 176.870 0.033 0.000 1.073 1260 L CA 1.796 56.662 54.840 0.043 0.000 0.753 1260 L CB -1.070 41.042 42.059 0.090 0.000 0.890 1260 L HN 0.370 nan 8.230 nan 0.000 0.432 1261 c N -1.367 117.222 118.600 -0.019 0.000 2.425 1261 c HA -0.139 4.432 4.570 0.002 0.000 0.277 1261 c C 2.802 176.872 174.090 -0.034 0.000 1.280 1261 c CA 1.192 57.493 56.329 -0.047 0.000 1.744 1261 c CB -1.436 40.994 42.510 -0.134 0.000 1.989 1261 c HN 0.724 nan 8.230 nan 0.000 0.491 1262 T N -0.743 113.788 114.554 -0.038 0.000 2.812 1262 T HA -0.175 4.176 4.350 0.002 0.000 0.264 1262 T C 1.645 176.356 174.700 0.019 0.000 1.042 1262 T CA 1.157 63.246 62.100 -0.019 0.000 1.140 1262 T CB -0.514 68.335 68.868 -0.032 0.000 0.870 1262 T HN 0.608 nan 8.240 nan 0.000 0.445 1263 Q N 1.284 121.099 119.800 0.025 0.000 2.197 1263 Q HA 0.017 4.358 4.340 0.002 0.000 0.207 1263 Q C 2.431 178.473 176.000 0.069 0.000 0.984 1263 Q CA 1.501 57.329 55.803 0.041 0.000 0.869 1263 Q CB -0.411 28.350 28.738 0.039 0.000 0.906 1263 Q HN 0.742 nan 8.270 nan 0.000 0.426 1264 A N -0.474 122.412 122.820 0.109 0.000 2.238 1264 A HA 0.319 4.640 4.320 0.002 0.000 0.208 1264 A C 1.405 179.132 177.584 0.237 0.000 1.177 1264 A CA 0.759 52.900 52.037 0.173 0.000 0.804 1264 A CB -0.174 18.986 19.000 0.266 0.000 0.823 1264 A HN 0.472 nan 8.150 nan 0.000 0.482 1265 G N -2.565 106.334 108.800 0.165 0.000 2.176 1265 G HA2 -0.049 3.912 3.960 0.002 0.000 0.232 1265 G HA3 -0.049 3.912 3.960 0.002 0.000 0.232 1265 G C 0.777 175.767 174.900 0.151 0.000 0.986 1265 G CA 0.350 45.543 45.100 0.156 0.000 0.643 1265 G HN 1.330 nan 8.290 nan 0.000 0.522 1266 G N -1.319 107.521 108.800 0.067 0.000 3.099 1266 G HA2 0.721 4.682 3.960 0.002 0.000 0.151 1266 G HA3 0.721 4.682 3.960 0.002 0.000 0.151 1266 G C -0.462 174.306 174.900 -0.220 0.000 1.265 1266 G CA 0.551 45.496 45.100 -0.257 0.000 0.981 1266 G HN 0.851 nan 8.290 nan 0.000 0.601 1267 Q N -1.648 117.964 119.800 -0.314 0.000 2.527 1267 Q HA 0.448 4.789 4.340 0.002 0.000 0.280 1267 Q C -1.226 174.664 176.000 -0.183 0.000 0.977 1267 Q CA -0.570 55.126 55.803 -0.179 0.000 0.837 1267 Q CB 1.455 30.115 28.738 -0.131 0.000 1.454 1267 Q HN 0.459 nan 8.270 nan 0.000 0.387 1268 L N 1.725 122.883 121.223 -0.109 0.000 2.467 1268 L HA 0.546 4.887 4.340 0.002 0.000 0.270 1268 L C 0.165 177.033 176.870 -0.004 0.000 1.205 1268 L CA -0.201 54.597 54.840 -0.069 0.000 0.828 1268 L CB 0.688 42.714 42.059 -0.055 0.000 1.101 1268 L HN 0.881 nan 8.230 nan 0.000 0.479 1269 A N 2.390 125.225 122.820 0.026 0.000 2.573 1269 A HA 0.117 4.438 4.320 0.002 0.000 0.250 1269 A C 0.232 177.863 177.584 0.079 0.000 1.049 1269 A CA 0.272 52.371 52.037 0.103 0.000 0.767 1269 A CB -0.277 18.660 19.000 -0.105 0.000 0.965 1269 A HN 0.640 nan 8.150 nan 0.000 0.514 1270 S N 5.230 121.040 115.700 0.184 0.000 2.060 1270 S HA 0.384 4.855 4.470 0.002 0.000 0.156 1270 S C -2.855 171.880 174.600 0.225 0.000 1.690 1270 S CA -0.883 57.416 58.200 0.166 0.000 1.238 1270 S CB 0.633 63.916 63.200 0.138 0.000 1.150 1270 S HN 0.601 nan 8.310 nan 0.000 0.437 1271 P HA 0.216 nan 4.420 nan 0.000 0.267 1271 P C 0.181 177.677 177.300 0.327 0.000 1.209 1271 P CA -0.124 63.157 63.100 0.302 0.000 0.763 1271 P CB 0.468 32.352 31.700 0.308 0.000 0.816 1272 R N 1.128 121.731 120.500 0.172 0.000 2.509 1272 R HA 0.271 4.612 4.340 0.002 0.000 0.300 1272 R C 0.263 176.539 176.300 -0.039 0.000 0.985 1272 R CA 0.020 56.209 56.100 0.149 0.000 1.092 1272 R CB 0.312 30.634 30.300 0.036 0.000 1.237 1272 R HN 0.621 nan 8.270 nan 0.000 0.546 1273 S N -2.484 113.005 115.700 -0.350 0.000 2.636 1273 S HA 0.444 4.915 4.470 0.002 0.000 0.266 1273 S C 0.316 174.362 174.600 -0.923 0.000 1.147 1273 S CA -0.408 57.421 58.200 -0.619 0.000 0.815 1273 S CB 1.248 64.303 63.200 -0.240 0.000 1.119 1273 S HN -0.043 nan 8.310 nan 0.000 0.470 1274 A N 0.962 123.338 122.820 -0.740 0.000 1.929 1274 A HA 0.410 4.731 4.320 0.002 0.000 0.216 1274 A C 2.307 179.792 177.584 -0.165 0.000 1.176 1274 A CA 1.838 53.638 52.037 -0.395 0.000 0.628 1274 A CB -1.586 17.332 19.000 -0.137 0.000 0.816 1274 A HN 1.632 nan 8.150 nan 0.000 0.444 1275 A N 0.058 122.802 122.820 -0.126 0.000 1.877 1275 A HA -0.193 4.128 4.320 0.002 0.000 0.216 1275 A C 1.923 179.509 177.584 0.003 0.000 1.186 1275 A CA 1.686 53.697 52.037 -0.043 0.000 0.620 1275 A CB -0.589 18.389 19.000 -0.036 0.000 0.822 1275 A HN 0.619 nan 8.150 nan 0.000 0.443 1276 E N -0.668 119.531 120.200 -0.001 0.000 2.085 1276 E HA -0.241 4.110 4.350 0.002 0.000 0.194 1276 E C 2.008 178.697 176.600 0.148 0.000 0.994 1276 E CA 1.377 57.866 56.400 0.149 0.000 0.801 1276 E CB -0.258 29.534 29.700 0.154 0.000 0.743 1276 E HN 0.730 nan 8.360 nan 0.000 0.453 1277 N N 0.310 119.038 118.700 0.047 0.000 2.120 1277 N HA -0.154 4.588 4.740 0.002 0.000 0.188 1277 N C 1.675 177.222 175.510 0.061 0.000 1.024 1277 N CA 1.359 54.473 53.050 0.107 0.000 0.852 1277 N CB -0.022 38.614 38.487 0.247 0.000 1.003 1277 N HN 0.141 nan 8.380 nan 0.000 0.424 1278 A N 0.121 122.969 122.820 0.046 0.000 1.930 1278 A HA 0.068 4.389 4.320 0.002 0.000 0.217 1278 A C 2.261 179.868 177.584 0.039 0.000 1.175 1278 A CA 1.637 53.698 52.037 0.040 0.000 0.627 1278 A CB -1.003 18.016 19.000 0.031 0.000 0.815 1278 A HN 0.431 nan 8.150 nan 0.000 0.443 1279 A N -0.458 122.404 122.820 0.069 0.000 1.898 1279 A HA 0.012 4.333 4.320 0.002 0.000 0.216 1279 A C 2.180 179.779 177.584 0.025 0.000 1.181 1279 A CA 1.331 53.430 52.037 0.104 0.000 0.620 1279 A CB -0.546 18.590 19.000 0.226 0.000 0.819 1279 A HN 0.484 nan 8.150 nan 0.000 0.442 1280 L N -0.675 120.454 121.223 -0.157 0.000 2.046 1280 L HA -0.249 4.092 4.340 0.002 0.000 0.208 1280 L C 2.889 179.647 176.870 -0.187 0.000 1.077 1280 L CA 2.015 56.595 54.840 -0.434 0.000 0.747 1280 L CB -0.377 41.303 42.059 -0.632 0.000 0.896 1280 L HN 0.629 nan 8.230 nan 0.000 0.432 1281 Q N -0.369 119.383 119.800 -0.081 0.000 2.112 1281 Q HA -0.311 4.030 4.340 0.002 0.000 0.206 1281 Q C 2.080 178.072 176.000 -0.013 0.000 0.987 1281 Q CA 2.082 57.873 55.803 -0.021 0.000 0.858 1281 Q CB -0.070 28.683 28.738 0.024 0.000 0.905 1281 Q HN 0.605 nan 8.270 nan 0.000 0.420 1282 Q N -0.277 119.521 119.800 -0.003 0.000 2.181 1282 Q HA -0.184 4.157 4.340 0.002 0.000 0.205 1282 Q C 2.055 178.055 176.000 0.000 0.000 0.980 1282 Q CA 1.009 56.818 55.803 0.009 0.000 0.862 1282 Q CB -0.008 28.746 28.738 0.026 0.000 0.905 1282 Q HN 0.291 nan 8.270 nan 0.000 0.429 1283 L N -0.362 120.850 121.223 -0.019 0.000 2.044 1283 L HA -0.121 4.220 4.340 0.002 0.000 0.205 1283 L C 2.152 178.999 176.870 -0.037 0.000 1.075 1283 L CA 1.261 56.085 54.840 -0.027 0.000 0.747 1283 L CB -0.595 41.437 42.059 -0.045 0.000 0.903 1283 L HN 0.003 nan 8.230 nan 0.000 0.435 1284 V N -0.588 119.296 119.914 -0.050 0.000 2.287 1284 V HA -0.283 3.838 4.120 0.002 0.000 0.248 1284 V C 2.652 178.740 176.094 -0.011 0.000 1.053 1284 V CA 1.838 64.117 62.300 -0.036 0.000 1.027 1284 V CB -0.830 30.971 31.823 -0.037 0.000 0.646 1284 V HN 0.492 nan 8.190 nan 0.000 0.447 1285 V N -0.076 119.837 119.914 -0.000 0.000 2.358 1285 V HA -0.147 3.974 4.120 0.002 0.000 0.246 1285 V C 2.443 178.539 176.094 0.003 0.000 1.047 1285 V CA 2.138 64.442 62.300 0.007 0.000 1.035 1285 V CB -0.992 30.839 31.823 0.013 0.000 0.658 1285 V HN 0.401 nan 8.190 nan 0.000 0.452 1286 A N 0.285 123.105 122.820 0.000 0.000 1.902 1286 A HA -0.175 4.146 4.320 0.002 0.000 0.217 1286 A C 2.160 179.739 177.584 -0.008 0.000 1.181 1286 A CA 2.284 54.321 52.037 -0.000 0.000 0.623 1286 A CB -0.628 18.372 19.000 -0.001 0.000 0.818 1286 A HN 0.554 nan 8.150 nan 0.000 0.443 1287 K N -1.393 118.997 120.400 -0.017 0.000 2.296 1287 K HA 0.022 4.343 4.320 0.002 0.000 0.200 1287 K C 0.540 177.133 176.600 -0.011 0.000 1.048 1287 K CA 0.689 56.965 56.287 -0.019 0.000 0.966 1287 K CB -0.254 32.227 32.500 -0.032 0.000 0.754 1287 K HN 0.589 nan 8.250 nan 0.000 0.466 1288 N N 0.722 119.418 118.700 -0.007 0.000 2.756 1288 N HA -0.217 4.524 4.740 0.002 0.000 0.248 1288 N C -1.521 173.988 175.510 -0.001 0.000 1.062 1288 N CA 0.826 53.875 53.050 -0.002 0.000 0.696 1288 N CB -0.640 37.846 38.487 -0.001 0.000 0.946 1288 N HN 0.222 nan 8.380 nan 0.000 0.548 1289 E N -0.407 119.790 120.200 -0.005 0.000 2.311 1289 E HA 0.709 5.060 4.350 0.002 0.000 0.281 1289 E C -0.696 175.893 176.600 -0.017 0.000 0.905 1289 E CA -0.079 56.315 56.400 -0.010 0.000 0.778 1289 E CB 1.258 30.946 29.700 -0.020 0.000 1.240 1289 E HN 0.392 nan 8.360 nan 0.000 0.410 1290 A N 2.678 125.496 122.820 -0.003 0.000 2.406 1290 A HA 0.710 5.031 4.320 0.002 0.000 0.243 1290 A C -0.138 177.364 177.584 -0.136 0.000 1.082 1290 A CA 0.395 52.419 52.037 -0.022 0.000 0.786 1290 A CB 0.378 19.403 19.000 0.043 0.000 1.029 1290 A HN 0.765 nan 8.150 nan 0.000 0.495 1291 A N 0.550 123.266 122.820 -0.174 0.000 2.435 1291 A HA 0.711 5.032 4.320 0.002 0.000 0.304 1291 A C -0.788 176.680 177.584 -0.194 0.000 1.064 1291 A CA -0.570 51.354 52.037 -0.188 0.000 0.727 1291 A CB 0.569 19.487 19.000 -0.136 0.000 1.284 1291 A HN 0.619 nan 8.150 nan 0.000 0.415 1292 F N 0.855 120.773 119.950 -0.054 0.000 2.459 1292 F HA 0.471 5.000 4.527 0.003 0.000 0.346 1292 F C 0.634 176.375 175.800 -0.098 0.000 1.128 1292 F CA -0.086 57.894 58.000 -0.034 0.000 1.268 1292 F CB 0.615 39.683 39.000 0.114 0.000 1.161 1292 F HN 0.378 nan 8.300 nan 0.000 0.583 1293 L N 1.100 122.386 121.223 0.104 0.000 2.335 1293 L HA 0.346 4.687 4.340 0.002 0.000 0.268 1293 L C 1.196 178.123 176.870 0.095 0.000 1.016 1293 L CA -0.546 54.258 54.840 -0.060 0.000 0.805 1293 L CB 1.439 43.268 42.059 -0.383 0.000 1.311 1293 L HN 0.661 nan 8.230 nan 0.000 0.456 1294 S N -0.641 115.110 115.700 0.085 0.000 2.489 1294 S HA 0.059 4.530 4.470 0.002 0.000 0.228 1294 S C 0.661 175.394 174.600 0.222 0.000 0.995 1294 S CA -0.055 58.262 58.200 0.195 0.000 0.934 1294 S CB -0.126 63.161 63.200 0.146 0.000 0.771 1294 S HN 0.487 nan 8.310 nan 0.000 0.522 1295 M N 2.730 122.384 119.600 0.090 0.000 2.249 1295 M HA 0.542 5.023 4.480 0.002 0.000 0.351 1295 M C -0.214 176.142 176.300 0.095 0.000 1.180 1295 M CA -0.189 55.158 55.300 0.079 0.000 1.127 1295 M CB 0.197 32.795 32.600 -0.003 0.000 1.546 1295 M HN 0.217 nan 8.290 nan 0.000 0.461 1296 T N -1.703 112.893 114.554 0.070 0.000 2.883 1296 T HA 0.548 4.899 4.350 0.002 0.000 0.296 1296 T C -0.404 174.124 174.700 -0.286 0.000 1.117 1296 T CA -0.750 61.297 62.100 -0.088 0.000 1.006 1296 T CB 2.023 70.724 68.868 -0.279 0.000 1.191 1296 T HN 0.733 nan 8.240 nan 0.000 0.508 1297 D N -0.361 119.664 120.400 -0.626 0.000 2.788 1297 D HA 0.117 4.758 4.640 0.002 0.000 0.289 1297 D C 1.285 177.362 176.300 -0.372 0.000 1.340 1297 D CA -0.371 53.231 54.000 -0.664 0.000 0.831 1297 D CB -0.232 39.861 40.800 -1.177 0.000 1.103 1297 D HN 0.492 nan 8.370 nan 0.000 0.476 1298 S N 0.333 115.876 115.700 -0.262 0.000 2.515 1298 S HA -0.170 4.301 4.470 0.002 0.000 0.231 1298 S C 1.707 176.229 174.600 -0.131 0.000 0.987 1298 S CA 0.432 58.524 58.200 -0.180 0.000 0.936 1298 S CB -0.247 62.861 63.200 -0.152 0.000 0.766 1298 S HN 0.497 nan 8.310 nan 0.000 0.528 1299 K N 1.001 121.326 120.400 -0.125 0.000 2.078 1299 K HA 0.097 4.418 4.320 0.002 0.000 0.203 1299 K C -0.113 176.430 176.600 -0.095 0.000 1.043 1299 K CA 0.765 57.000 56.287 -0.087 0.000 0.960 1299 K CB -0.358 32.107 32.500 -0.058 0.000 0.761 1299 K HN 0.180 nan 8.250 nan 0.000 0.448 1300 T N 2.121 116.602 114.554 -0.122 0.000 2.847 1300 T HA 0.145 4.496 4.350 0.002 0.000 0.291 1300 T C -1.304 173.298 174.700 -0.164 0.000 0.998 1300 T CA -0.655 61.378 62.100 -0.112 0.000 0.967 1300 T CB 1.857 70.678 68.868 -0.080 0.000 0.954 1300 T HN 0.150 nan 8.240 nan 0.000 0.441 1301 E N 1.877 121.987 120.200 -0.149 0.000 2.480 1301 E HA 0.348 4.699 4.350 0.002 0.000 0.258 1301 E C 1.428 177.937 176.600 -0.152 0.000 0.984 1301 E CA 1.623 57.921 56.400 -0.171 0.000 0.930 1301 E CB -0.279 29.351 29.700 -0.117 0.000 0.936 1301 E HN 0.901 nan 8.360 nan 0.000 0.466 1302 G N 4.615 113.299 108.800 -0.194 0.000 2.284 1302 G HA2 -0.324 3.637 3.960 0.002 0.000 0.247 1302 G HA3 -0.324 3.637 3.960 0.002 0.000 0.247 1302 G C -0.017 174.850 174.900 -0.055 0.000 1.012 1302 G CA 0.426 45.471 45.100 -0.091 0.000 0.618 1302 G HN 0.503 nan 8.290 nan 0.000 0.521 1303 K N 0.745 121.066 120.400 -0.131 0.000 2.299 1303 K HA 0.531 4.852 4.320 0.002 0.000 0.268 1303 K C -0.729 175.807 176.600 -0.107 0.000 1.075 1303 K CA -0.579 55.683 56.287 -0.041 0.000 0.936 1303 K CB 0.473 32.950 32.500 -0.038 0.000 1.228 1303 K HN 0.131 nan 8.250 nan 0.000 0.454 1304 F N 1.934 121.898 119.950 0.024 0.000 2.438 1304 F HA 0.084 4.612 4.527 0.002 0.000 0.356 1304 F C 1.246 177.009 175.800 -0.062 0.000 1.099 1304 F CA 0.085 58.096 58.000 0.018 0.000 1.185 1304 F CB 0.967 40.050 39.000 0.138 0.000 1.115 1304 F HN 0.392 nan 8.300 nan 0.000 0.526 1305 T N 0.437 115.015 114.554 0.039 0.000 2.912 1305 T HA 0.527 4.878 4.350 0.002 0.000 0.288 1305 T C -0.713 173.935 174.700 -0.086 0.000 1.030 1305 T CA -0.882 61.189 62.100 -0.048 0.000 1.020 1305 T CB 0.971 69.840 68.868 0.002 0.000 1.056 1305 T HN 0.216 nan 8.240 nan 0.000 0.480 1306 Y N 2.130 122.496 120.300 0.110 0.000 2.426 1306 Y HA 0.238 4.789 4.550 0.001 0.000 0.344 1306 Y C -0.861 175.081 175.900 0.070 0.000 1.256 1306 Y CA -1.757 56.394 58.100 0.086 0.000 1.451 1306 Y CB 0.029 38.533 38.460 0.073 0.000 1.342 1306 Y HN 0.462 nan 8.280 nan 0.000 0.600 1307 P HA -0.232 nan 4.420 nan 0.000 0.218 1307 P C 1.452 178.821 177.300 0.114 0.000 1.146 1307 P CA 2.069 65.253 63.100 0.141 0.000 0.813 1307 P CB 0.028 31.798 31.700 0.116 0.000 0.778 1308 T N -2.044 112.591 114.554 0.136 0.000 2.881 1308 T HA 0.048 4.399 4.350 0.002 0.000 0.270 1308 T C 1.507 176.271 174.700 0.106 0.000 1.068 1308 T CA 2.091 64.255 62.100 0.106 0.000 1.131 1308 T CB -0.766 68.159 68.868 0.094 0.000 0.871 1308 T HN 0.343 nan 8.240 nan 0.000 0.479 1309 G N 0.800 109.675 108.800 0.126 0.000 2.253 1309 G HA2 -0.164 3.797 3.960 0.002 0.000 0.209 1309 G HA3 -0.164 3.797 3.960 0.002 0.000 0.209 1309 G C -0.065 174.895 174.900 0.100 0.000 0.997 1309 G CA 0.125 45.277 45.100 0.088 0.000 0.640 1309 G HN 0.775 nan 8.290 nan 0.000 0.496 1310 E N 1.598 121.896 120.200 0.163 0.000 2.349 1310 E HA 0.630 4.981 4.350 0.002 0.000 0.265 1310 E C 0.168 176.853 176.600 0.141 0.000 1.064 1310 E CA -0.047 56.456 56.400 0.171 0.000 0.886 1310 E CB 1.038 30.867 29.700 0.216 0.000 1.036 1310 E HN 0.174 nan 8.360 nan 0.000 0.413 1311 S N 1.473 117.234 115.700 0.102 0.000 2.589 1311 S HA 0.128 4.599 4.470 0.002 0.000 0.265 1311 S C 0.600 175.222 174.600 0.036 0.000 1.342 1311 S CA -0.685 57.547 58.200 0.053 0.000 1.005 1311 S CB 0.265 63.511 63.200 0.076 0.000 0.909 1311 S HN 0.367 nan 8.310 nan 0.000 0.555 1312 L N 2.145 123.354 121.223 -0.023 0.000 2.455 1312 L HA 0.090 4.431 4.340 0.002 0.000 0.272 1312 L C 1.115 178.089 176.870 0.174 0.000 1.174 1312 L CA -0.372 54.456 54.840 -0.020 0.000 0.869 1312 L CB 0.238 42.315 42.059 0.030 0.000 1.130 1312 L HN 0.511 nan 8.230 nan 0.000 0.474 1313 V N 3.643 123.764 119.914 0.345 0.000 2.788 1313 V HA -0.095 4.026 4.120 0.002 0.000 0.251 1313 V C 0.018 176.283 176.094 0.284 0.000 1.068 1313 V CA 0.891 63.369 62.300 0.297 0.000 1.090 1313 V CB -0.455 31.558 31.823 0.316 0.000 0.710 1313 V HN 0.688 nan 8.190 nan 0.000 0.467 1314 Y N 0.061 120.452 120.300 0.152 0.000 2.571 1314 Y HA 0.625 5.175 4.550 0.001 0.000 0.341 1314 Y C -0.557 175.288 175.900 -0.091 0.000 1.076 1314 Y CA -0.894 57.227 58.100 0.035 0.000 1.029 1314 Y CB 1.987 40.489 38.460 0.071 0.000 1.308 1314 Y HN -0.004 nan 8.280 nan 0.000 0.461 1315 S N 2.957 117.977 115.700 -1.133 0.000 2.556 1315 S HA 0.480 4.951 4.470 0.002 0.000 0.271 1315 S C -1.568 171.831 174.600 -2.001 0.000 1.135 1315 S CA -0.955 56.293 58.200 -1.586 0.000 0.858 1315 S CB 1.856 64.551 63.200 -0.842 0.000 1.114 1315 S HN 0.665 nan 8.310 nan 0.000 0.468 1316 N N 0.356 117.554 118.700 -2.503 0.000 2.672 1316 N HA 0.321 5.062 4.740 0.002 0.000 0.295 1316 N C -1.734 173.145 175.510 -1.053 0.000 1.924 1316 N CA -0.486 51.668 53.050 -1.493 0.000 0.851 1316 N CB 0.117 37.867 38.487 -1.228 0.000 1.281 1316 N HN 0.732 nan 8.380 nan 0.000 0.494 1317 W N 1.612 122.538 121.300 -0.622 0.000 2.193 1317 W HA 0.393 5.053 4.660 0.001 0.000 0.338 1317 W C 1.099 177.522 176.519 -0.161 0.000 1.310 1317 W CA -0.744 56.431 57.345 -0.283 0.000 1.243 1317 W CB 0.578 29.914 29.460 -0.208 0.000 1.165 1317 W HN 0.207 nan 8.180 nan 0.000 0.566 1318 A N 5.995 128.965 122.820 0.249 0.000 2.425 1318 A HA 0.246 4.567 4.320 0.002 0.000 0.242 1318 A C -1.939 175.730 177.584 0.141 0.000 1.077 1318 A CA -1.299 50.853 52.037 0.192 0.000 0.781 1318 A CB -0.597 18.579 19.000 0.294 0.000 1.020 1318 A HN 0.440 nan 8.150 nan 0.000 0.494 1319 P HA 0.083 nan 4.420 nan 0.000 0.256 1319 P C 0.863 178.186 177.300 0.039 0.000 1.173 1319 P CA 1.779 64.907 63.100 0.048 0.000 0.768 1319 P CB 0.237 31.958 31.700 0.035 0.000 0.758 1320 G N 2.105 110.907 108.800 0.003 0.000 2.194 1320 G HA2 -0.159 3.802 3.960 0.002 0.000 0.236 1320 G HA3 -0.159 3.802 3.960 0.002 0.000 0.236 1320 G C -0.020 174.842 174.900 -0.063 0.000 0.987 1320 G CA -0.330 44.756 45.100 -0.022 0.000 0.635 1320 G HN 0.530 nan 8.290 nan 0.000 0.520 1321 E N 1.411 121.567 120.200 -0.073 0.000 2.222 1321 E HA 0.508 4.859 4.350 0.002 0.000 0.272 1321 E C -2.404 173.809 176.600 -0.644 0.000 0.982 1321 E CA -1.849 54.435 56.400 -0.193 0.000 0.842 1321 E CB 1.928 31.659 29.700 0.052 0.000 1.144 1321 E HN 0.272 nan 8.360 nan 0.000 0.397 1322 P HA 0.143 nan 4.420 nan 0.000 0.285 1322 P C -0.063 177.076 177.300 -0.268 0.000 1.259 1322 P CA -0.289 62.422 63.100 -0.648 0.000 0.794 1322 P CB 0.687 31.904 31.700 -0.805 0.000 0.940 1323 N N 1.024 119.650 118.700 -0.123 0.000 2.177 1323 N HA -0.017 4.724 4.740 0.002 0.000 0.218 1323 N C 0.142 175.635 175.510 -0.028 0.000 1.182 1323 N CA -0.221 52.790 53.050 -0.066 0.000 0.882 1323 N CB -0.753 37.712 38.487 -0.037 0.000 1.052 1323 N HN 0.278 nan 8.380 nan 0.000 0.519 1324 D N 0.961 121.357 120.400 -0.007 0.000 2.692 1324 D HA -0.241 4.400 4.640 0.002 0.000 0.233 1324 D C -0.857 175.447 176.300 0.006 0.000 1.172 1324 D CA 0.682 54.685 54.000 0.005 0.000 0.636 1324 D CB -1.112 39.678 40.800 -0.016 0.000 1.028 1324 D HN 0.402 nan 8.370 nan 0.000 0.419 1325 D N -0.120 120.291 120.400 0.019 0.000 2.493 1325 D HA 0.296 4.937 4.640 0.002 0.000 0.240 1325 D C 1.652 177.963 176.300 0.018 0.000 1.142 1325 D CA 1.669 55.681 54.000 0.020 0.000 0.872 1325 D CB 0.192 41.013 40.800 0.035 0.000 1.173 1325 D HN 0.588 nan 8.370 nan 0.000 0.467 1326 G N 2.642 111.449 108.800 0.011 0.000 2.162 1326 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 1326 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 1326 G C 1.087 175.989 174.900 0.003 0.000 0.976 1326 G CA 0.555 45.661 45.100 0.010 0.000 0.655 1326 G HN 1.534 nan 8.290 nan 0.000 0.533 1327 G N -1.228 107.570 108.800 -0.002 0.000 2.189 1327 G HA2 0.020 3.981 3.960 0.002 0.000 0.267 1327 G HA3 0.020 3.981 3.960 0.002 0.000 0.267 1327 G C 0.879 175.772 174.900 -0.013 0.000 0.975 1327 G CA 1.736 46.829 45.100 -0.011 0.000 0.644 1327 G HN 2.417 nan 8.290 nan 0.000 0.537 1328 S N -0.986 114.713 115.700 -0.003 0.000 2.835 1328 S HA 0.541 5.012 4.470 0.002 0.000 0.248 1328 S C -0.268 174.336 174.600 0.006 0.000 1.070 1328 S CA -0.300 57.898 58.200 -0.004 0.000 1.090 1328 S CB 0.678 63.880 63.200 0.004 0.000 0.978 1328 S HN 0.421 nan 8.310 nan 0.000 0.510 1329 E N 1.078 121.286 120.200 0.013 0.000 2.149 1329 E HA 0.309 4.660 4.350 0.002 0.000 0.255 1329 E C -0.944 175.681 176.600 0.042 0.000 0.888 1329 E CA -0.343 56.084 56.400 0.045 0.000 0.742 1329 E CB 1.133 30.878 29.700 0.076 0.000 1.164 1329 E HN 0.176 nan 8.360 nan 0.000 0.422 1330 D N 0.998 121.390 120.400 -0.014 0.000 2.469 1330 D HA 0.118 4.759 4.640 0.002 0.000 0.213 1330 D C -0.226 176.021 176.300 -0.088 0.000 1.135 1330 D CA 0.139 54.083 54.000 -0.092 0.000 0.834 1330 D CB 0.477 41.169 40.800 -0.179 0.000 1.009 1330 D HN 0.252 nan 8.370 nan 0.000 0.507 1331 c N -0.001 118.568 118.600 -0.052 0.000 2.630 1331 c HA 0.736 5.307 4.570 0.002 0.000 0.346 1331 c C 0.041 174.208 174.090 0.129 0.000 1.245 1331 c CA -0.705 55.527 56.329 -0.161 0.000 1.804 1331 c CB 2.109 44.325 42.510 -0.490 0.000 2.279 1331 c HN -0.104 nan 8.230 nan 0.000 0.498 1332 V N 1.305 121.275 119.914 0.094 0.000 2.680 1332 V HA 0.571 4.692 4.120 0.002 0.000 0.309 1332 V C -0.393 175.715 176.094 0.023 0.000 1.052 1332 V CA -0.450 61.855 62.300 0.009 0.000 0.908 1332 V CB 1.681 33.327 31.823 -0.294 0.000 1.001 1332 V HN 0.881 nan 8.190 nan 0.000 0.431 1333 E N 2.964 123.091 120.200 -0.123 0.000 2.266 1333 E HA 0.572 4.923 4.350 0.002 0.000 0.268 1333 E C -1.621 174.729 176.600 -0.416 0.000 0.879 1333 E CA -0.753 55.506 56.400 -0.235 0.000 0.762 1333 E CB 2.697 32.250 29.700 -0.246 0.000 1.199 1333 E HN 0.731 nan 8.360 nan 0.000 0.422 1334 I N 4.315 124.675 120.570 -0.350 0.000 2.359 1334 I HA 0.329 4.500 4.170 0.002 0.000 0.294 1334 I C -1.054 174.991 176.117 -0.119 0.000 0.987 1334 I CA -0.600 60.562 61.300 -0.230 0.000 1.225 1334 I CB 0.333 38.231 38.000 -0.170 0.000 1.366 1334 I HN 0.457 nan 8.210 nan 0.000 0.466 1335 F N 3.570 123.548 119.950 0.046 0.000 2.362 1335 F HA 0.252 4.780 4.527 0.002 0.000 0.311 1335 F C 2.040 177.846 175.800 0.009 0.000 1.161 1335 F CA -0.618 57.393 58.000 0.018 0.000 1.085 1335 F CB 0.556 39.577 39.000 0.035 0.000 1.311 1335 F HN 0.560 nan 8.300 nan 0.000 0.524 1336 T N -2.466 112.221 114.554 0.222 0.000 3.051 1336 T HA -0.146 4.205 4.350 0.002 0.000 0.269 1336 T C 0.911 175.666 174.700 0.092 0.000 1.127 1336 T CA 1.167 63.328 62.100 0.102 0.000 1.107 1336 T CB -0.670 68.225 68.868 0.045 0.000 0.898 1336 T HN 0.560 nan 8.240 nan 0.000 0.517 1337 N N 0.841 119.618 118.700 0.129 0.000 2.230 1337 N HA 0.247 4.988 4.740 0.002 0.000 0.202 1337 N C 1.462 177.042 175.510 0.116 0.000 1.119 1337 N CA 0.454 53.562 53.050 0.097 0.000 0.851 1337 N CB -0.112 38.419 38.487 0.074 0.000 0.990 1337 N HN 0.564 nan 8.380 nan 0.000 0.497 1338 G N -0.059 108.832 108.800 0.153 0.000 2.175 1338 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 1338 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 1338 G C -0.220 174.778 174.900 0.163 0.000 0.982 1338 G CA 0.043 45.229 45.100 0.143 0.000 0.641 1338 G HN 0.334 nan 8.290 nan 0.000 0.527 1339 K N -0.136 120.381 120.400 0.195 0.000 2.144 1339 K HA 0.462 4.783 4.320 0.002 0.000 0.270 1339 K C -0.071 176.634 176.600 0.175 0.000 1.005 1339 K CA -0.590 55.779 56.287 0.136 0.000 0.932 1339 K CB 0.775 33.404 32.500 0.215 0.000 1.021 1339 K HN 0.189 nan 8.250 nan 0.000 0.462 1340 W N 0.969 122.141 121.300 -0.213 0.000 2.449 1340 W HA 0.314 4.976 4.660 0.003 0.000 0.331 1340 W C 0.549 176.942 176.519 -0.210 0.000 1.119 1340 W CA -0.779 56.334 57.345 -0.387 0.000 1.240 1340 W CB 0.100 29.152 29.460 -0.679 0.000 1.251 1340 W HN 0.499 nan 8.180 nan 0.000 0.576 1341 N N 1.645 120.280 118.700 -0.108 0.000 2.260 1341 N HA 0.181 4.922 4.740 0.002 0.000 0.293 1341 N C -1.396 174.209 175.510 0.158 0.000 1.058 1341 N CA -0.538 52.533 53.050 0.036 0.000 0.824 1341 N CB 1.338 39.658 38.487 -0.279 0.000 1.551 1341 N HN 0.337 nan 8.380 nan 0.000 0.475 1342 D N 1.281 121.834 120.400 0.256 0.000 2.302 1342 D HA 0.432 5.073 4.640 0.002 0.000 0.248 1342 D C -0.287 176.112 176.300 0.166 0.000 1.094 1342 D CA -0.078 54.065 54.000 0.239 0.000 0.897 1342 D CB 1.366 42.313 40.800 0.246 0.000 1.200 1342 D HN 0.432 nan 8.370 nan 0.000 0.429 1343 R N 0.238 120.846 120.500 0.179 0.000 2.799 1343 R HA 0.688 5.029 4.340 0.002 0.000 0.270 1343 R C -1.340 175.060 176.300 0.166 0.000 1.010 1343 R CA -0.793 55.412 56.100 0.175 0.000 0.916 1343 R CB 1.822 32.245 30.300 0.205 0.000 1.228 1343 R HN 0.585 nan 8.270 nan 0.000 0.469 1344 A N 1.110 124.019 122.820 0.149 0.000 2.440 1344 A HA 0.169 4.490 4.320 0.002 0.000 0.251 1344 A C 0.764 178.431 177.584 0.139 0.000 1.089 1344 A CA -0.284 51.815 52.037 0.104 0.000 0.779 1344 A CB -0.112 18.946 19.000 0.097 0.000 1.022 1344 A HN 0.956 nan 8.150 nan 0.000 0.492 1345 c N 2.026 120.627 118.600 0.002 0.000 2.466 1345 c HA 0.043 4.614 4.570 0.002 0.000 0.283 1345 c C 2.198 176.341 174.090 0.088 0.000 1.472 1345 c CA 0.951 57.224 56.329 -0.094 0.000 1.765 1345 c CB -1.378 40.995 42.510 -0.227 0.000 1.724 1345 c HN 0.974 nan 8.230 nan 0.000 0.560 1346 G N -0.305 108.578 108.800 0.139 0.000 3.126 1346 G HA2 0.087 4.048 3.960 0.002 0.000 0.224 1346 G HA3 0.087 4.048 3.960 0.002 0.000 0.224 1346 G C 0.463 175.483 174.900 0.200 0.000 1.142 1346 G CA 0.033 45.223 45.100 0.150 0.000 0.759 1346 G HN 0.394 nan 8.290 nan 0.000 0.550 1347 E N 0.721 121.087 120.200 0.278 0.000 2.391 1347 E HA 0.250 4.601 4.350 0.002 0.000 0.255 1347 E C -0.195 176.570 176.600 0.275 0.000 1.187 1347 E CA 0.196 56.733 56.400 0.228 0.000 0.941 1347 E CB 0.855 30.662 29.700 0.178 0.000 1.010 1347 E HN 0.120 nan 8.360 nan 0.000 0.458 1348 K N 1.942 122.420 120.400 0.130 0.000 2.293 1348 K HA 0.377 4.698 4.320 0.002 0.000 0.267 1348 K C 0.003 176.573 176.600 -0.050 0.000 1.010 1348 K CA -0.640 55.715 56.287 0.113 0.000 0.875 1348 K CB 1.306 33.862 32.500 0.093 0.000 1.106 1348 K HN 0.107 nan 8.250 nan 0.000 0.450 1349 R N 1.532 121.929 120.500 -0.171 0.000 2.888 1349 R HA 0.378 4.719 4.340 0.002 0.000 0.264 1349 R C -0.735 175.482 176.300 -0.138 0.000 1.045 1349 R CA -1.385 54.513 56.100 -0.336 0.000 0.962 1349 R CB 0.819 30.556 30.300 -0.937 0.000 1.210 1349 R HN 0.414 nan 8.270 nan 0.000 0.479 1350 L N 1.318 122.468 121.223 -0.123 0.000 2.540 1350 L HA 0.042 4.383 4.340 0.002 0.000 0.276 1350 L C -0.502 176.334 176.870 -0.056 0.000 1.212 1350 L CA 0.377 55.174 54.840 -0.072 0.000 0.893 1350 L CB 0.550 42.558 42.059 -0.084 0.000 1.138 1350 L HN 0.250 nan 8.230 nan 0.000 0.491 1351 V N 6.503 126.372 119.914 -0.074 0.000 2.408 1351 V HA 0.301 4.422 4.120 0.002 0.000 0.267 1351 V C -0.063 175.967 176.094 -0.106 0.000 1.047 1351 V CA -0.412 61.845 62.300 -0.072 0.000 0.937 1351 V CB 0.997 32.734 31.823 -0.144 0.000 0.999 1351 V HN 0.518 nan 8.190 nan 0.000 0.472 1352 V N 4.833 124.710 119.914 -0.062 0.000 2.483 1352 V HA 0.430 4.551 4.120 0.002 0.000 0.297 1352 V C -0.073 176.009 176.094 -0.020 0.000 1.027 1352 V CA -0.465 61.808 62.300 -0.046 0.000 0.855 1352 V CB 1.726 33.499 31.823 -0.083 0.000 0.995 1352 V HN 0.970 nan 8.190 nan 0.000 0.424 1353 c N 3.617 122.211 118.600 -0.010 0.000 2.401 1353 c HA 0.776 5.347 4.570 0.002 0.000 0.356 1353 c C 0.172 174.154 174.090 -0.179 0.000 1.192 1353 c CA -0.774 55.456 56.329 -0.165 0.000 2.028 1353 c CB 1.281 43.587 42.510 -0.340 0.000 2.344 1353 c HN 1.010 nan 8.230 nan 0.000 0.525 1354 E N 0.433 120.403 120.200 -0.383 0.000 2.212 1354 E HA 0.766 5.117 4.350 0.002 0.000 0.268 1354 E C -1.652 174.540 176.600 -0.680 0.000 0.902 1354 E CA -0.311 55.879 56.400 -0.350 0.000 0.779 1354 E CB 1.247 30.843 29.700 -0.174 0.000 1.172 1354 E HN 0.506 nan 8.360 nan 0.000 0.409 1355 F N 0.000 119.889 119.950 -0.101 0.000 2.286 1355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1355 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 1355 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 1355 F HN 0.000 nan 8.300 nan 0.000 0.574