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 1lql_1_G DATA FIRST_RESID 1201 DATA SEQUENCE MDKKYDITAV LNEDSSMTAI SDQFQITLDA RPKHTAKGFG PLAALLSGLA DATA SEQUENCE AcELATANLM APAKMITINK LLMNVTGSRS TNPTDGYFGL REINLHWEIH DATA SEQUENCE SPNSETEIKE FIDFVSKRcP AHNTLQGVSQ LKINVNVTLV H 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 1201 M HA 0.000 nan 4.480 nan 0.000 0.227 1201 M C 0.000 176.303 176.300 0.005 0.000 1.140 1201 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1201 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1202 D N 1.658 122.059 120.400 0.003 0.000 2.081 1202 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 1202 D C 0.555 176.829 176.300 -0.043 0.000 0.986 1202 D CA 1.248 55.239 54.000 -0.014 0.000 0.837 1202 D CB 0.256 41.052 40.800 -0.007 0.000 0.985 1202 D HN 0.152 nan 8.370 nan 0.000 0.448 1203 K N 2.347 122.715 120.400 -0.053 0.000 2.349 1203 K HA 0.155 4.475 4.320 -0.000 0.000 0.289 1203 K C 0.335 176.795 176.600 -0.233 0.000 1.064 1203 K CA 0.068 56.257 56.287 -0.164 0.000 0.947 1203 K CB 0.936 33.348 32.500 -0.146 0.000 1.007 1203 K HN 0.027 nan 8.250 nan 0.000 0.478 1204 K N 2.689 122.892 120.400 -0.329 0.000 2.123 1204 K HA 0.425 4.745 4.320 -0.000 0.000 0.248 1204 K C -0.417 175.878 176.600 -0.508 0.000 0.969 1204 K CA -0.749 55.392 56.287 -0.242 0.000 0.882 1204 K CB 1.041 33.473 32.500 -0.113 0.000 1.080 1204 K HN 0.350 nan 8.250 nan 0.000 0.441 1205 Y N -0.222 120.084 120.300 0.010 0.000 2.406 1205 Y HA 0.221 4.771 4.550 -0.000 0.000 0.340 1205 Y C -0.377 175.530 175.900 0.011 0.000 0.975 1205 Y CA -0.826 57.281 58.100 0.011 0.000 1.056 1205 Y CB 2.145 40.610 38.460 0.008 0.000 1.210 1205 Y HN 0.441 nan 8.280 nan 0.000 0.448 1206 D N 3.554 124.038 120.400 0.141 0.000 2.421 1206 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 1206 D C -1.496 174.855 176.300 0.084 0.000 1.238 1206 D CA -0.102 53.950 54.000 0.087 0.000 0.919 1206 D CB 1.056 41.884 40.800 0.046 0.000 1.152 1206 D HN 0.403 nan 8.370 nan 0.000 0.552 1207 I N 1.714 122.328 120.570 0.073 0.000 2.740 1207 I HA 0.472 4.642 4.170 -0.000 0.000 0.303 1207 I C -0.026 176.113 176.117 0.036 0.000 1.044 1207 I CA -0.295 61.038 61.300 0.055 0.000 1.064 1207 I CB 2.289 40.318 38.000 0.047 0.000 1.249 1207 I HN 0.354 nan 8.210 nan 0.000 0.433 1208 T N 2.332 116.903 114.554 0.028 0.000 2.933 1208 T HA 0.935 5.285 4.350 -0.000 0.000 0.305 1208 T C -1.225 173.483 174.700 0.013 0.000 1.092 1208 T CA -0.727 61.384 62.100 0.018 0.000 1.008 1208 T CB 1.623 70.501 68.868 0.016 0.000 1.102 1208 T HN 0.822 nan 8.240 nan 0.000 0.469 1209 A N 2.462 125.287 122.820 0.008 0.000 2.371 1209 A HA 0.811 5.131 4.320 -0.000 0.000 0.311 1209 A C -0.733 176.853 177.584 0.002 0.000 1.068 1209 A CA -0.777 51.263 52.037 0.005 0.000 0.744 1209 A CB 1.708 20.710 19.000 0.002 0.000 1.239 1209 A HN 0.987 nan 8.150 nan 0.000 0.435 1210 V N 2.367 122.282 119.914 0.002 0.000 2.628 1210 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 1210 V C -0.607 175.486 176.094 -0.001 0.000 1.045 1210 V CA -0.651 61.649 62.300 0.000 0.000 0.905 1210 V CB 1.656 33.480 31.823 0.001 0.000 0.997 1210 V HN 0.831 nan 8.190 nan 0.000 0.436 1211 L N 5.522 126.743 121.223 -0.003 0.000 2.255 1211 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 1211 L C 0.185 177.052 176.870 -0.004 0.000 1.046 1211 L CA 0.241 55.078 54.840 -0.004 0.000 0.816 1211 L CB 0.144 42.199 42.059 -0.007 0.000 1.197 1211 L HN 0.638 nan 8.230 nan 0.000 0.427 1212 N N 3.485 122.184 118.700 -0.002 0.000 2.413 1212 N HA 0.219 4.959 4.740 -0.000 0.000 0.266 1212 N C -0.159 175.349 175.510 -0.002 0.000 1.238 1212 N CA -0.580 52.469 53.050 -0.002 0.000 0.972 1212 N CB 0.566 39.053 38.487 -0.000 0.000 1.210 1212 N HN 0.604 nan 8.380 nan 0.000 0.547 1213 E N -0.139 120.060 120.200 -0.002 0.000 2.585 1213 E HA -0.038 4.312 4.350 -0.000 0.000 0.256 1213 E C -0.161 176.438 176.600 -0.002 0.000 1.383 1213 E CA 0.047 56.446 56.400 -0.002 0.000 1.029 1213 E CB 0.135 29.834 29.700 -0.001 0.000 1.044 1213 E HN 0.740 nan 8.360 nan 0.000 0.595 1214 D N -0.621 119.778 120.400 -0.001 0.000 2.983 1214 D HA -0.293 4.347 4.640 -0.000 0.000 0.225 1214 D C 0.310 176.608 176.300 -0.004 0.000 1.174 1214 D CA 1.134 55.133 54.000 -0.001 0.000 0.831 1214 D CB -1.992 38.809 40.800 0.001 0.000 1.104 1214 D HN 0.567 nan 8.370 nan 0.000 0.421 1215 S N -3.742 111.955 115.700 -0.005 0.000 3.119 1215 S HA -0.380 4.090 4.470 -0.000 0.000 0.298 1215 S C 0.642 175.237 174.600 -0.007 0.000 1.294 1215 S CA 1.377 59.572 58.200 -0.008 0.000 1.091 1215 S CB -2.804 60.389 63.200 -0.011 0.000 1.271 1215 S HN 1.947 nan 8.310 nan 0.000 0.693 1216 S N 0.892 116.589 115.700 -0.004 0.000 2.584 1216 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 1216 S C -0.057 174.543 174.600 0.000 0.000 1.311 1216 S CA -0.801 57.398 58.200 -0.001 0.000 1.034 1216 S CB 0.934 64.136 63.200 0.002 0.000 0.939 1216 S HN 0.491 nan 8.310 nan 0.000 0.513 1217 M N 2.087 121.688 119.600 0.003 0.000 2.664 1217 M HA 0.529 5.008 4.480 -0.000 0.000 0.314 1217 M C -0.396 175.907 176.300 0.005 0.000 1.200 1217 M CA -0.591 54.711 55.300 0.003 0.000 0.916 1217 M CB 2.622 35.223 32.600 0.002 0.000 1.717 1217 M HN 0.899 nan 8.290 nan 0.000 0.470 1218 T N -0.685 113.871 114.554 0.004 0.000 2.928 1218 T HA 0.838 5.188 4.350 -0.000 0.000 0.296 1218 T C -0.904 173.799 174.700 0.005 0.000 1.000 1218 T CA -0.867 61.235 62.100 0.004 0.000 0.989 1218 T CB 1.422 70.293 68.868 0.005 0.000 1.005 1218 T HN 0.785 nan 8.240 nan 0.000 0.442 1219 A N 3.472 126.295 122.820 0.004 0.000 2.303 1219 A HA 0.834 5.153 4.320 -0.000 0.000 0.317 1219 A C -0.628 176.968 177.584 0.021 0.000 1.149 1219 A CA -0.847 51.195 52.037 0.009 0.000 0.822 1219 A CB 0.223 19.223 19.000 0.000 0.000 1.131 1219 A HN 0.807 nan 8.150 nan 0.000 0.493 1220 I N 0.917 121.504 120.570 0.029 0.000 2.466 1220 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 1220 I C 0.109 176.262 176.117 0.060 0.000 1.026 1220 I CA 0.057 61.383 61.300 0.043 0.000 1.078 1220 I CB 2.177 40.193 38.000 0.026 0.000 1.249 1220 I HN 0.453 nan 8.210 nan 0.000 0.429 1221 S N 4.708 120.468 115.700 0.099 0.000 2.756 1221 S HA 0.584 5.054 4.470 -0.000 0.000 0.303 1221 S C -0.403 174.290 174.600 0.156 0.000 1.135 1221 S CA -0.416 57.858 58.200 0.122 0.000 1.066 1221 S CB 0.212 63.493 63.200 0.135 0.000 1.008 1221 S HN 0.716 nan 8.310 nan 0.000 0.482 1222 D N 2.614 123.068 120.400 0.091 0.000 3.608 1222 D HA -0.217 4.423 4.640 -0.000 0.000 0.152 1222 D C 0.460 176.735 176.300 -0.041 0.000 0.971 1222 D CA 1.163 55.188 54.000 0.043 0.000 1.072 1222 D CB -0.560 40.297 40.800 0.095 0.000 0.507 1222 D HN 0.743 nan 8.370 nan 0.000 0.520 1223 Q N 0.008 119.686 119.800 -0.203 0.000 2.247 1223 Q HA 0.199 4.538 4.340 -0.000 0.000 0.205 1223 Q C -0.279 175.413 176.000 -0.513 0.000 0.896 1223 Q CA 0.106 55.692 55.803 -0.363 0.000 0.950 1223 Q CB 0.079 28.550 28.738 -0.445 0.000 1.054 1223 Q HN 0.214 nan 8.270 nan 0.000 0.482 1224 F N 0.202 120.146 119.950 -0.010 0.000 2.523 1224 F HA 0.425 4.951 4.527 -0.000 0.000 0.329 1224 F C 0.297 176.085 175.800 -0.021 0.000 1.061 1224 F CA -0.702 57.288 58.000 -0.017 0.000 0.967 1224 F CB 1.507 40.496 39.000 -0.019 0.000 1.218 1224 F HN -0.212 nan 8.300 nan 0.000 0.480 1225 Q N 1.542 121.452 119.800 0.182 0.000 2.345 1225 Q HA 0.660 5.000 4.340 -0.000 0.000 0.275 1225 Q C -1.790 174.235 176.000 0.041 0.000 1.063 1225 Q CA -0.890 54.960 55.803 0.079 0.000 0.819 1225 Q CB 3.417 32.180 28.738 0.042 0.000 1.356 1225 Q HN 0.443 nan 8.270 nan 0.000 0.418 1226 I N 0.951 121.524 120.570 0.004 0.000 2.619 1226 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 1226 I C -0.471 175.632 176.117 -0.022 0.000 1.100 1226 I CA -0.279 60.997 61.300 -0.040 0.000 1.043 1226 I CB 2.445 40.389 38.000 -0.093 0.000 1.239 1226 I HN 0.585 nan 8.210 nan 0.000 0.420 1227 T N 4.867 119.410 114.554 -0.018 0.000 2.770 1227 T HA 0.791 5.141 4.350 -0.000 0.000 0.297 1227 T C -0.414 174.298 174.700 0.019 0.000 0.997 1227 T CA -0.578 61.524 62.100 0.003 0.000 0.949 1227 T CB 0.187 69.060 68.868 0.010 0.000 0.941 1227 T HN 0.182 nan 8.240 nan 0.000 0.457 1228 L N 2.743 123.980 121.223 0.023 0.000 2.400 1228 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 1228 L C 0.292 177.183 176.870 0.035 0.000 1.061 1228 L CA -0.351 54.518 54.840 0.049 0.000 0.799 1228 L CB 0.973 43.056 42.059 0.041 0.000 1.240 1228 L HN 0.754 nan 8.230 nan 0.000 0.461 1229 D N -0.902 119.519 120.400 0.036 0.000 2.878 1229 D HA 0.400 5.040 4.640 -0.000 0.000 0.211 1229 D C -0.566 175.731 176.300 -0.006 0.000 1.271 1229 D CA -0.283 53.722 54.000 0.009 0.000 0.845 1229 D CB 2.145 42.949 40.800 0.007 0.000 1.679 1229 D HN 0.538 nan 8.370 nan 0.000 0.536 1230 A N 3.682 126.490 122.820 -0.019 0.000 2.308 1230 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 1230 A C 0.977 178.530 177.584 -0.051 0.000 1.216 1230 A CA 0.056 52.074 52.037 -0.032 0.000 0.864 1230 A CB 0.118 19.101 19.000 -0.028 0.000 0.902 1230 A HN 0.456 nan 8.150 nan 0.000 0.499 1231 R N 0.668 121.133 120.500 -0.059 0.000 2.784 1231 R HA 0.294 4.634 4.340 -0.000 0.000 0.266 1231 R C -2.455 173.758 176.300 -0.146 0.000 1.044 1231 R CA -1.274 54.771 56.100 -0.093 0.000 1.151 1231 R CB -0.388 29.860 30.300 -0.088 0.000 1.037 1231 R HN 0.126 nan 8.270 nan 0.000 0.478 1232 P HA 0.008 nan 4.420 nan 0.000 0.272 1232 P C -0.044 177.033 177.300 -0.373 0.000 1.240 1232 P CA -0.229 62.677 63.100 -0.322 0.000 0.791 1232 P CB 0.580 32.008 31.700 -0.453 0.000 0.978 1233 K N 0.565 120.827 120.400 -0.230 0.000 2.097 1233 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 1233 K C 1.990 178.532 176.600 -0.097 0.000 1.052 1233 K CA 2.014 58.229 56.287 -0.120 0.000 0.932 1233 K CB -0.689 31.794 32.500 -0.028 0.000 0.716 1233 K HN 0.699 nan 8.250 nan 0.000 0.455 1234 H N 0.089 119.152 119.070 -0.010 0.000 2.256 1234 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 1234 H C 1.992 177.318 175.328 -0.003 0.000 1.071 1234 H CA 1.651 57.695 56.048 -0.006 0.000 1.280 1234 H CB -1.240 28.518 29.762 -0.006 0.000 1.370 1234 H HN 0.036 nan 8.280 nan 0.000 0.490 1235 T N 1.622 116.086 114.554 -0.149 0.000 2.597 1235 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 1235 T C 1.411 176.082 174.700 -0.048 0.000 1.053 1235 T CA 1.888 63.962 62.100 -0.043 0.000 1.165 1235 T CB -0.926 67.887 68.868 -0.092 0.000 0.863 1235 T HN 0.871 nan 8.240 nan 0.000 0.427 1236 A N 0.801 123.566 122.820 -0.091 0.000 6.422 1236 A HA -0.263 4.057 4.320 -0.000 0.000 0.454 1236 A C 1.056 178.633 177.584 -0.012 0.000 1.936 1236 A CA 1.839 53.847 52.037 -0.048 0.000 1.473 1236 A CB -0.826 18.154 19.000 -0.034 0.000 1.249 1236 A HN 0.593 nan 8.150 nan 0.000 0.562 1237 K N -2.357 118.048 120.400 0.008 0.000 1.169 1237 K HA 0.254 4.574 4.320 -0.000 0.000 0.081 1237 K C 0.272 176.901 176.600 0.048 0.000 2.328 1237 K CA 0.759 57.060 56.287 0.024 0.000 0.961 1237 K CB -0.414 32.095 32.500 0.015 0.000 2.569 1237 K HN 2.355 nan 8.250 nan 0.000 0.316 1238 G N 0.139 108.985 108.800 0.076 0.000 2.441 1238 G HA2 0.357 4.317 3.960 -0.000 0.000 0.294 1238 G HA3 0.357 4.317 3.960 -0.000 0.000 0.294 1238 G C -1.401 173.634 174.900 0.226 0.000 1.393 1238 G CA -1.054 44.135 45.100 0.148 0.000 0.796 1238 G HN -0.027 nan 8.290 nan 0.000 0.494 1239 F N 0.660 120.595 119.950 -0.025 0.000 2.626 1239 F HA 0.346 4.873 4.527 -0.000 0.000 0.354 1239 F C 1.729 177.510 175.800 -0.033 0.000 1.168 1239 F CA 0.621 58.603 58.000 -0.030 0.000 1.368 1239 F CB 0.702 39.684 39.000 -0.031 0.000 1.092 1239 F HN 0.538 nan 8.300 nan 0.000 0.612 1240 G N 2.537 111.373 108.800 0.060 0.000 2.507 1240 G HA2 0.286 4.246 3.960 -0.000 0.000 0.271 1240 G HA3 0.286 4.246 3.960 -0.000 0.000 0.271 1240 G C -2.138 172.793 174.900 0.051 0.000 1.189 1240 G CA -1.188 43.924 45.100 0.019 0.000 0.859 1240 G HN 0.345 nan 8.290 nan 0.000 0.542 1241 P HA -0.152 nan 4.420 nan 0.000 0.214 1241 P C 2.134 179.447 177.300 0.022 0.000 1.169 1241 P CA 0.968 64.082 63.100 0.023 0.000 0.908 1241 P CB 0.129 31.829 31.700 -0.001 0.000 0.791 1242 L N -1.622 119.601 121.223 -0.001 0.000 2.191 1242 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 1242 L C 2.398 179.265 176.870 -0.004 0.000 1.103 1242 L CA 1.307 56.140 54.840 -0.011 0.000 0.769 1242 L CB -0.962 41.080 42.059 -0.029 0.000 0.908 1242 L HN -0.025 nan 8.230 nan 0.000 0.438 1243 A N 0.051 122.867 122.820 -0.006 0.000 1.898 1243 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 1243 A C 2.547 180.220 177.584 0.147 0.000 1.181 1243 A CA 1.600 53.620 52.037 -0.028 0.000 0.620 1243 A CB -0.576 18.300 19.000 -0.206 0.000 0.819 1243 A HN 0.393 nan 8.150 nan 0.000 0.442 1244 A N -0.144 122.818 122.820 0.236 0.000 1.851 1244 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 1244 A C 2.215 179.850 177.584 0.085 0.000 1.195 1244 A CA 1.655 53.826 52.037 0.223 0.000 0.622 1244 A CB -0.897 18.173 19.000 0.117 0.000 0.831 1244 A HN 0.690 nan 8.150 nan 0.000 0.444 1245 L N -0.434 120.811 121.223 0.036 0.000 2.021 1245 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 1245 L C 2.402 179.264 176.870 -0.013 0.000 1.074 1245 L CA 1.847 56.685 54.840 -0.005 0.000 0.760 1245 L CB -0.226 41.825 42.059 -0.014 0.000 0.889 1245 L HN 0.459 nan 8.230 nan 0.000 0.433 1246 L N -1.372 119.849 121.223 -0.005 0.000 2.275 1246 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 1246 L C 2.413 179.275 176.870 -0.014 0.000 1.119 1246 L CA 0.882 55.707 54.840 -0.025 0.000 0.790 1246 L CB -0.348 41.689 42.059 -0.036 0.000 0.919 1246 L HN 0.235 nan 8.230 nan 0.000 0.443 1247 S N -0.158 115.568 115.700 0.043 0.000 2.414 1247 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 1247 S C 2.048 176.645 174.600 -0.006 0.000 1.022 1247 S CA 0.936 59.174 58.200 0.063 0.000 0.958 1247 S CB -0.208 63.115 63.200 0.206 0.000 0.797 1247 S HN 0.570 nan 8.310 nan 0.000 0.493 1248 G N 1.728 110.516 108.800 -0.021 0.000 2.422 1248 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 1248 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 1248 G C 1.333 176.197 174.900 -0.061 0.000 1.146 1248 G CA 0.366 45.433 45.100 -0.054 0.000 0.769 1248 G HN 0.394 nan 8.290 nan 0.000 0.547 1249 L N 0.452 121.638 121.223 -0.060 0.000 1.994 1249 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 1249 L C 3.312 180.132 176.870 -0.083 0.000 1.071 1249 L CA 1.524 56.322 54.840 -0.070 0.000 0.745 1249 L CB -0.412 41.597 42.059 -0.084 0.000 0.892 1249 L HN 0.326 nan 8.230 nan 0.000 0.431 1250 A N -0.264 122.494 122.820 -0.102 0.000 1.908 1250 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 1250 A C 2.396 179.910 177.584 -0.117 0.000 1.181 1250 A CA 1.864 53.811 52.037 -0.150 0.000 0.627 1250 A CB -0.797 18.125 19.000 -0.130 0.000 0.818 1250 A HN 0.567 nan 8.150 nan 0.000 0.445 1251 A N -1.275 121.504 122.820 -0.069 0.000 1.930 1251 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 1251 A C 2.399 179.971 177.584 -0.020 0.000 1.175 1251 A CA 1.647 53.657 52.037 -0.045 0.000 0.627 1251 A CB -1.357 17.615 19.000 -0.047 0.000 0.815 1251 A HN 0.817 nan 8.150 nan 0.000 0.443 1252 c N -0.393 118.195 118.600 -0.021 0.000 2.453 1252 c HA -0.084 4.486 4.570 -0.000 0.000 0.277 1252 c C 2.624 176.743 174.090 0.048 0.000 1.262 1252 c CA 1.464 57.798 56.329 0.010 0.000 1.718 1252 c CB -1.123 41.384 42.510 -0.004 0.000 2.031 1252 c HN 0.635 nan 8.230 nan 0.000 0.480 1253 E N 0.800 121.019 120.200 0.031 0.000 2.033 1253 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 1253 E C 2.166 178.897 176.600 0.218 0.000 1.011 1253 E CA 1.560 58.029 56.400 0.115 0.000 0.815 1253 E CB -0.807 28.814 29.700 -0.132 0.000 0.755 1253 E HN 0.685 nan 8.360 nan 0.000 0.451 1254 L N 0.659 121.925 121.223 0.072 0.000 1.956 1254 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 1254 L C 2.708 179.682 176.870 0.172 0.000 1.073 1254 L CA 1.580 56.516 54.840 0.159 0.000 0.762 1254 L CB -0.751 41.340 42.059 0.052 0.000 0.889 1254 L HN 0.120 nan 8.230 nan 0.000 0.433 1255 A N -0.047 122.835 122.820 0.103 0.000 1.903 1255 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 1255 A C 2.418 180.073 177.584 0.118 0.000 1.191 1255 A CA 2.966 55.060 52.037 0.094 0.000 0.638 1255 A CB -1.231 17.805 19.000 0.061 0.000 0.823 1255 A HN 0.609 nan 8.150 nan 0.000 0.451 1256 T N -2.522 112.103 114.554 0.118 0.000 2.857 1256 T HA 0.141 4.491 4.350 -0.000 0.000 0.266 1256 T C 1.939 176.726 174.700 0.145 0.000 1.048 1256 T CA 1.726 63.890 62.100 0.108 0.000 1.139 1256 T CB -0.598 68.305 68.868 0.058 0.000 0.874 1256 T HN 0.679 nan 8.240 nan 0.000 0.455 1257 A N 2.579 125.501 122.820 0.169 0.000 1.883 1257 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 1257 A C 2.480 180.289 177.584 0.375 0.000 1.186 1257 A CA 1.947 54.084 52.037 0.166 0.000 0.624 1257 A CB -1.190 17.923 19.000 0.189 0.000 0.822 1257 A HN 0.687 nan 8.150 nan 0.000 0.444 1258 N N -0.000 118.858 118.700 0.263 0.000 2.244 1258 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 1258 N C 1.670 177.285 175.510 0.175 0.000 1.016 1258 N CA 1.234 54.409 53.050 0.208 0.000 0.866 1258 N CB -0.172 38.404 38.487 0.149 0.000 0.980 1258 N HN 0.530 nan 8.380 nan 0.000 0.430 1259 L N 0.138 121.462 121.223 0.168 0.000 2.240 1259 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 1259 L C 2.142 179.119 176.870 0.177 0.000 1.106 1259 L CA 0.457 55.382 54.840 0.142 0.000 0.793 1259 L CB -0.093 42.037 42.059 0.118 0.000 0.927 1259 L HN 0.178 nan 8.230 nan 0.000 0.446 1260 M N -1.167 118.595 119.600 0.269 0.000 2.486 1260 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 1260 M C 2.540 179.015 176.300 0.291 0.000 1.125 1260 M CA 0.902 56.420 55.300 0.363 0.000 1.144 1260 M CB -1.046 31.903 32.600 0.581 0.000 1.353 1260 M HN 0.172 nan 8.290 nan 0.000 0.466 1261 A N 1.992 124.968 122.820 0.260 0.000 1.894 1261 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 1261 A C -0.278 177.214 177.584 -0.153 0.000 1.237 1261 A CA 2.230 54.193 52.037 -0.123 0.000 0.660 1261 A CB -2.311 16.659 19.000 -0.050 0.000 0.835 1261 A HN 0.285 nan 8.150 nan 0.000 0.461 1262 P HA -0.191 nan 4.420 nan 0.000 0.213 1262 P C 1.778 179.039 177.300 -0.064 0.000 1.170 1262 P CA 2.254 65.325 63.100 -0.048 0.000 0.902 1262 P CB -0.251 31.447 31.700 -0.004 0.000 0.789 1263 A N -0.807 121.993 122.820 -0.033 0.000 2.076 1263 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 1263 A C 1.890 179.400 177.584 -0.123 0.000 1.160 1263 A CA 1.664 53.667 52.037 -0.056 0.000 0.653 1263 A CB -0.853 18.134 19.000 -0.021 0.000 0.801 1263 A HN 0.087 nan 8.150 nan 0.000 0.455 1264 K N -1.525 118.778 120.400 -0.161 0.000 2.374 1264 K HA 0.316 4.636 4.320 -0.000 0.000 0.196 1264 K C 0.319 176.786 176.600 -0.221 0.000 1.023 1264 K CA 0.364 56.518 56.287 -0.221 0.000 1.103 1264 K CB -0.007 32.342 32.500 -0.251 0.000 0.848 1264 K HN 0.627 nan 8.250 nan 0.000 0.528 1265 M N -0.056 119.428 119.600 -0.193 0.000 2.872 1265 M HA -0.232 4.248 4.480 -0.000 0.000 0.200 1265 M C -0.734 175.442 176.300 -0.208 0.000 0.582 1265 M CA 0.466 55.668 55.300 -0.162 0.000 0.706 1265 M CB -1.670 30.857 32.600 -0.121 0.000 2.560 1265 M HN -0.100 nan 8.290 nan 0.000 0.476 1266 I N 0.931 121.299 120.570 -0.337 0.000 2.342 1266 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 1266 I C 1.085 177.038 176.117 -0.273 0.000 1.010 1266 I CA 0.068 61.126 61.300 -0.404 0.000 1.308 1266 I CB 1.620 39.081 38.000 -0.898 0.000 1.400 1266 I HN 0.163 nan 8.210 nan 0.000 0.488 1267 T N 6.336 120.796 114.554 -0.158 0.000 2.829 1267 T HA 0.768 5.118 4.350 -0.000 0.000 0.282 1267 T C -0.407 174.266 174.700 -0.045 0.000 0.990 1267 T CA -0.528 61.523 62.100 -0.082 0.000 1.028 1267 T CB 0.443 69.286 68.868 -0.042 0.000 0.951 1267 T HN 0.317 nan 8.240 nan 0.000 0.460 1268 I N 4.219 124.784 120.570 -0.008 0.000 2.436 1268 I HA 0.370 4.539 4.170 -0.000 0.000 0.289 1268 I C 0.513 176.665 176.117 0.057 0.000 1.010 1268 I CA -0.921 60.405 61.300 0.044 0.000 1.098 1268 I CB 1.901 39.947 38.000 0.077 0.000 1.266 1268 I HN 0.752 nan 8.210 nan 0.000 0.434 1269 N N 3.614 122.362 118.700 0.081 0.000 2.439 1269 N HA 0.139 4.879 4.740 -0.000 0.000 0.176 1269 N C -0.273 175.264 175.510 0.045 0.000 1.029 1269 N CA 0.410 53.500 53.050 0.067 0.000 0.886 1269 N CB 0.460 39.001 38.487 0.090 0.000 1.057 1269 N HN 0.363 nan 8.380 nan 0.000 0.437 1270 K N 0.593 121.036 120.400 0.072 0.000 2.508 1270 K HA 0.459 4.778 4.320 -0.000 0.000 0.260 1270 K C -1.670 174.992 176.600 0.104 0.000 0.949 1270 K CA -0.472 55.812 56.287 -0.006 0.000 0.834 1270 K CB 2.741 35.060 32.500 -0.301 0.000 1.365 1270 K HN -0.092 nan 8.250 nan 0.000 0.437 1271 L N 3.319 124.595 121.223 0.088 0.000 2.710 1271 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 1271 L C -1.970 174.963 176.870 0.105 0.000 0.940 1271 L CA -0.879 54.058 54.840 0.161 0.000 0.944 1271 L CB 1.400 43.581 42.059 0.204 0.000 1.348 1271 L HN 0.615 nan 8.230 nan 0.000 0.425 1272 L N 2.930 124.207 121.223 0.089 0.000 2.409 1272 L HA 0.804 5.144 4.340 -0.000 0.000 0.255 1272 L C -1.093 175.729 176.870 -0.080 0.000 1.027 1272 L CA -0.771 54.068 54.840 -0.002 0.000 0.834 1272 L CB 2.006 44.053 42.059 -0.020 0.000 1.426 1272 L HN 0.695 nan 8.230 nan 0.000 0.411 1273 M N 2.595 122.094 119.600 -0.168 0.000 2.271 1273 M HA 0.468 4.948 4.480 -0.000 0.000 0.285 1273 M C -1.893 174.288 176.300 -0.198 0.000 1.059 1273 M CA -0.372 54.748 55.300 -0.299 0.000 0.940 1273 M CB 1.648 33.914 32.600 -0.556 0.000 1.636 1273 M HN 0.960 nan 8.290 nan 0.000 0.460 1274 N N 4.422 123.031 118.700 -0.153 0.000 2.421 1274 N HA 0.558 5.298 4.740 -0.000 0.000 0.285 1274 N C -2.050 173.424 175.510 -0.060 0.000 1.027 1274 N CA -0.232 52.782 53.050 -0.060 0.000 0.918 1274 N CB 1.649 40.156 38.487 0.034 0.000 1.152 1274 N HN 0.550 nan 8.380 nan 0.000 0.485 1275 V N 2.132 122.006 119.914 -0.067 0.000 2.531 1275 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 1275 V C 0.268 176.329 176.094 -0.054 0.000 1.034 1275 V CA -0.771 61.486 62.300 -0.070 0.000 0.865 1275 V CB 1.258 33.023 31.823 -0.097 0.000 0.995 1275 V HN 0.865 nan 8.190 nan 0.000 0.424 1276 T N 0.967 115.495 114.554 -0.042 0.000 2.924 1276 T HA 0.971 5.321 4.350 -0.000 0.000 0.291 1276 T C -0.140 174.536 174.700 -0.039 0.000 1.045 1276 T CA -0.313 61.762 62.100 -0.040 0.000 1.015 1276 T CB 2.243 71.093 68.868 -0.030 0.000 1.103 1276 T HN 1.332 nan 8.240 nan 0.000 0.496 1277 G N 0.130 108.907 108.800 -0.038 0.000 2.601 1277 G HA2 0.625 4.584 3.960 -0.000 0.000 0.291 1277 G HA3 0.625 4.584 3.960 -0.000 0.000 0.291 1277 G C -1.106 173.777 174.900 -0.028 0.000 1.456 1277 G CA -0.349 44.732 45.100 -0.031 0.000 0.804 1277 G HN 1.512 nan 8.290 nan 0.000 0.499 1278 S N -0.811 114.877 115.700 -0.020 0.000 2.607 1278 S HA 0.917 5.387 4.470 -0.000 0.000 0.273 1278 S C -0.637 173.952 174.600 -0.017 0.000 1.148 1278 S CA -0.865 57.324 58.200 -0.020 0.000 0.833 1278 S CB 2.535 65.725 63.200 -0.016 0.000 1.130 1278 S HN 1.512 nan 8.310 nan 0.000 0.470 1279 R N -0.231 120.254 120.500 -0.025 0.000 2.734 1279 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 1279 R C -1.484 174.794 176.300 -0.036 0.000 1.021 1279 R CA -0.867 55.209 56.100 -0.040 0.000 0.893 1279 R CB 1.121 31.381 30.300 -0.066 0.000 1.244 1279 R HN 0.537 nan 8.270 nan 0.000 0.464 1280 S N 0.355 116.021 115.700 -0.058 0.000 2.525 1280 S HA 0.164 4.634 4.470 -0.000 0.000 0.278 1280 S C 0.915 175.496 174.600 -0.031 0.000 1.234 1280 S CA -0.287 57.879 58.200 -0.057 0.000 1.058 1280 S CB 1.647 64.790 63.200 -0.094 0.000 0.983 1280 S HN 0.719 nan 8.310 nan 0.000 0.495 1281 T N -0.908 113.650 114.554 0.007 0.000 3.035 1281 T HA 0.079 4.429 4.350 -0.000 0.000 0.259 1281 T C 0.549 175.313 174.700 0.108 0.000 1.078 1281 T CA 0.350 62.493 62.100 0.071 0.000 1.132 1281 T CB -0.222 68.673 68.868 0.046 0.000 0.900 1281 T HN 0.461 nan 8.240 nan 0.000 0.480 1282 N N 2.765 121.480 118.700 0.025 0.000 2.790 1282 N HA 0.361 5.101 4.740 -0.000 0.000 0.256 1282 N C -2.986 172.478 175.510 -0.077 0.000 1.409 1282 N CA -1.688 51.373 53.050 0.020 0.000 0.799 1282 N CB 1.157 39.662 38.487 0.030 0.000 1.170 1282 N HN 0.229 nan 8.380 nan 0.000 0.507 1283 P HA 0.297 nan 4.420 nan 0.000 0.281 1283 P C 0.052 177.238 177.300 -0.190 0.000 1.249 1283 P CA -0.269 62.672 63.100 -0.264 0.000 0.810 1283 P CB 1.755 33.164 31.700 -0.486 0.000 1.008 1284 T N -0.536 113.948 114.554 -0.116 0.000 3.035 1284 T HA -0.037 4.313 4.350 -0.000 0.000 0.259 1284 T C 1.224 175.885 174.700 -0.065 0.000 1.078 1284 T CA 0.778 62.836 62.100 -0.069 0.000 1.132 1284 T CB -0.211 68.631 68.868 -0.043 0.000 0.900 1284 T HN 0.417 nan 8.240 nan 0.000 0.480 1285 D N 1.151 121.504 120.400 -0.077 0.000 2.097 1285 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 1285 D C 1.889 178.163 176.300 -0.044 0.000 0.984 1285 D CA 1.672 55.646 54.000 -0.043 0.000 0.826 1285 D CB -0.167 40.632 40.800 -0.001 0.000 0.973 1285 D HN 0.546 nan 8.370 nan 0.000 0.460 1286 G N -0.201 108.507 108.800 -0.153 0.000 2.168 1286 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.197 1286 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.197 1286 G C -0.135 174.645 174.900 -0.200 0.000 0.997 1286 G CA -0.032 44.976 45.100 -0.154 0.000 0.658 1286 G HN 0.335 nan 8.290 nan 0.000 0.513 1287 Y N 1.428 121.511 120.300 -0.361 0.000 2.535 1287 Y HA 0.623 5.173 4.550 -0.000 0.000 0.349 1287 Y C 0.809 176.496 175.900 -0.356 0.000 0.992 1287 Y CA -1.509 56.459 58.100 -0.219 0.000 1.248 1287 Y CB -0.016 38.372 38.460 -0.121 0.000 1.124 1287 Y HN 0.035 nan 8.280 nan 0.000 0.520 1288 F N 2.685 122.406 119.950 -0.381 0.000 2.754 1288 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 1288 F C 1.792 177.261 175.800 -0.551 0.000 1.122 1288 F CA 0.343 58.134 58.000 -0.348 0.000 1.400 1288 F CB -0.287 38.599 39.000 -0.191 0.000 1.117 1288 F HN 0.615 nan 8.300 nan 0.000 0.587 1289 G N 0.665 108.892 108.800 -0.955 0.000 2.684 1289 G HA2 0.270 4.230 3.960 -0.000 0.000 0.255 1289 G HA3 0.270 4.230 3.960 -0.000 0.000 0.255 1289 G C -0.194 174.359 174.900 -0.579 0.000 1.219 1289 G CA -0.675 43.934 45.100 -0.817 0.000 0.901 1289 G HN 0.051 nan 8.290 nan 0.000 0.548 1290 L N 0.305 121.436 121.223 -0.154 0.000 2.513 1290 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 1290 L C 1.893 178.876 176.870 0.189 0.000 1.187 1290 L CA 0.038 54.880 54.840 0.003 0.000 0.895 1290 L CB 0.764 42.832 42.059 0.014 0.000 1.147 1290 L HN 0.659 nan 8.230 nan 0.000 0.483 1291 R N 1.719 122.312 120.500 0.155 0.000 2.156 1291 R HA 0.086 4.426 4.340 -0.000 0.000 0.207 1291 R C 0.192 176.542 176.300 0.083 0.000 1.040 1291 R CA 0.437 56.653 56.100 0.194 0.000 1.013 1291 R CB 0.419 30.799 30.300 0.133 0.000 0.931 1291 R HN 0.658 nan 8.270 nan 0.000 0.465 1292 E N 0.660 120.887 120.200 0.045 0.000 2.321 1292 E HA 0.235 4.585 4.350 -0.000 0.000 0.278 1292 E C -1.638 174.959 176.600 -0.004 0.000 0.902 1292 E CA -0.631 55.778 56.400 0.014 0.000 0.758 1292 E CB 2.037 31.740 29.700 0.006 0.000 1.213 1292 E HN -0.101 nan 8.360 nan 0.000 0.426 1293 I N 4.170 124.729 120.570 -0.019 0.000 2.500 1293 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 1293 I C -1.775 174.319 176.117 -0.037 0.000 1.063 1293 I CA -0.652 60.626 61.300 -0.037 0.000 1.062 1293 I CB 1.401 39.367 38.000 -0.056 0.000 1.223 1293 I HN 0.592 nan 8.210 nan 0.000 0.435 1294 N N 8.674 127.355 118.700 -0.031 0.000 2.485 1294 N HA 0.384 5.124 4.740 -0.000 0.000 0.243 1294 N C -0.653 174.847 175.510 -0.017 0.000 0.987 1294 N CA -0.350 52.690 53.050 -0.016 0.000 0.940 1294 N CB 1.890 40.368 38.487 -0.014 0.000 1.122 1294 N HN 0.546 nan 8.380 nan 0.000 0.509 1295 L N 1.847 123.064 121.223 -0.011 0.000 2.305 1295 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 1295 L C 0.581 177.478 176.870 0.046 0.000 1.085 1295 L CA -0.385 54.425 54.840 -0.051 0.000 0.813 1295 L CB 0.743 42.758 42.059 -0.074 0.000 1.157 1295 L HN 0.454 nan 8.230 nan 0.000 0.436 1296 H N 2.984 121.971 119.070 -0.139 0.000 2.800 1296 H HA 0.233 4.789 4.556 -0.000 0.000 0.322 1296 H C -1.448 173.845 175.328 -0.059 0.000 0.979 1296 H CA -0.859 55.169 56.048 -0.034 0.000 1.277 1296 H CB 0.894 30.650 29.762 -0.011 0.000 1.484 1296 H HN 0.520 nan 8.280 nan 0.000 0.512 1297 W N 3.404 124.685 121.300 -0.032 0.000 2.303 1297 W HA 0.268 4.928 4.660 -0.000 0.000 0.334 1297 W C 0.220 176.558 176.519 -0.302 0.000 1.197 1297 W CA -0.474 56.791 57.345 -0.132 0.000 1.262 1297 W CB 0.788 30.236 29.460 -0.020 0.000 1.153 1297 W HN 0.564 nan 8.180 nan 0.000 0.596 1298 E N 3.272 123.505 120.200 0.055 0.000 2.580 1298 E HA 0.282 4.632 4.350 -0.000 0.000 0.248 1298 E C -1.258 175.452 176.600 0.183 0.000 1.018 1298 E CA -0.210 56.204 56.400 0.022 0.000 0.775 1298 E CB 0.286 29.958 29.700 -0.047 0.000 1.378 1298 E HN 0.394 nan 8.360 nan 0.000 0.401 1299 I N 2.417 123.083 120.570 0.159 0.000 2.392 1299 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 1299 I C -0.406 175.766 176.117 0.091 0.000 0.985 1299 I CA -0.979 60.428 61.300 0.178 0.000 1.221 1299 I CB 1.122 39.194 38.000 0.121 0.000 1.366 1299 I HN 0.409 nan 8.210 nan 0.000 0.467 1300 H N 3.488 122.573 119.070 0.026 0.000 2.690 1300 H HA 0.497 5.053 4.556 -0.000 0.000 0.280 1300 H C -0.400 174.937 175.328 0.015 0.000 1.138 1300 H CA -0.105 55.949 56.048 0.011 0.000 1.241 1300 H CB 1.066 30.843 29.762 0.023 0.000 1.394 1300 H HN 0.565 nan 8.280 nan 0.000 0.489 1301 S N 3.157 118.873 115.700 0.027 0.000 2.588 1301 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 1301 S C -2.213 172.457 174.600 0.117 0.000 1.130 1301 S CA -1.624 56.605 58.200 0.047 0.000 0.855 1301 S CB 1.779 64.987 63.200 0.013 0.000 1.116 1301 S HN 0.325 nan 8.310 nan 0.000 0.472 1302 P HA 0.097 nan 4.420 nan 0.000 0.239 1302 P C -0.097 177.299 177.300 0.161 0.000 1.188 1302 P CA 0.011 63.219 63.100 0.181 0.000 0.794 1302 P CB -0.106 31.632 31.700 0.064 0.000 0.937 1303 N N 1.171 119.930 118.700 0.099 0.000 2.307 1303 N HA 0.022 4.762 4.740 -0.000 0.000 0.230 1303 N C 0.726 176.327 175.510 0.152 0.000 1.297 1303 N CA 0.619 53.704 53.050 0.059 0.000 0.884 1303 N CB 0.408 38.883 38.487 -0.020 0.000 1.115 1303 N HN 0.184 nan 8.380 nan 0.000 0.436 1304 S N -0.277 115.472 115.700 0.083 0.000 2.617 1304 S HA 0.120 4.590 4.470 -0.000 0.000 0.269 1304 S C 0.991 175.636 174.600 0.076 0.000 1.292 1304 S CA -0.618 57.642 58.200 0.100 0.000 1.010 1304 S CB 1.359 64.582 63.200 0.039 0.000 0.944 1304 S HN 0.499 nan 8.310 nan 0.000 0.536 1305 E N 1.131 121.380 120.200 0.082 0.000 2.065 1305 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 1305 E C 2.285 178.901 176.600 0.027 0.000 1.016 1305 E CA 2.048 58.472 56.400 0.041 0.000 0.818 1305 E CB -0.869 28.857 29.700 0.043 0.000 0.749 1305 E HN 0.992 nan 8.360 nan 0.000 0.453 1306 T N -0.385 114.184 114.554 0.025 0.000 2.665 1306 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 1306 T C 1.761 176.471 174.700 0.016 0.000 1.035 1306 T CA 1.568 63.678 62.100 0.017 0.000 1.151 1306 T CB -0.436 68.439 68.868 0.012 0.000 0.862 1306 T HN 0.181 nan 8.240 nan 0.000 0.438 1307 E N 0.674 120.882 120.200 0.013 0.000 2.038 1307 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 1307 E C 2.330 178.951 176.600 0.036 0.000 1.000 1307 E CA 1.343 57.745 56.400 0.003 0.000 0.803 1307 E CB -0.247 29.441 29.700 -0.020 0.000 0.750 1307 E HN 0.382 nan 8.360 nan 0.000 0.448 1308 I N 1.539 122.132 120.570 0.038 0.000 2.127 1308 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 1308 I C 2.415 178.565 176.117 0.054 0.000 1.075 1308 I CA 1.318 62.662 61.300 0.074 0.000 1.334 1308 I CB -1.097 36.915 38.000 0.021 0.000 1.040 1308 I HN 0.096 nan 8.210 nan 0.000 0.405 1309 K N 1.461 121.870 120.400 0.014 0.000 2.000 1309 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 1309 K C 1.930 178.528 176.600 -0.003 0.000 1.053 1309 K CA 1.916 58.197 56.287 -0.010 0.000 0.946 1309 K CB -0.374 32.129 32.500 0.004 0.000 0.723 1309 K HN 0.412 nan 8.250 nan 0.000 0.446 1310 E N -0.631 119.587 120.200 0.030 0.000 2.118 1310 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 1310 E C 2.016 178.675 176.600 0.099 0.000 0.992 1310 E CA 1.263 57.692 56.400 0.048 0.000 0.804 1310 E CB -0.297 29.427 29.700 0.039 0.000 0.741 1310 E HN 0.394 nan 8.360 nan 0.000 0.458 1311 F N 1.369 121.279 119.950 -0.068 0.000 2.069 1311 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 1311 F C 2.185 177.932 175.800 -0.088 0.000 1.113 1311 F CA 1.246 59.205 58.000 -0.068 0.000 1.214 1311 F CB -0.019 38.911 39.000 -0.116 0.000 0.978 1311 F HN -0.092 nan 8.300 nan 0.000 0.474 1312 I N 0.448 120.759 120.570 -0.433 0.000 2.226 1312 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 1312 I C 1.841 177.736 176.117 -0.370 0.000 1.100 1312 I CA 1.431 62.322 61.300 -0.681 0.000 1.374 1312 I CB -0.647 36.941 38.000 -0.686 0.000 1.057 1312 I HN 0.174 nan 8.210 nan 0.000 0.413 1313 D N 0.664 120.958 120.400 -0.176 0.000 2.123 1313 D HA -0.243 4.396 4.640 -0.000 0.000 0.196 1313 D C 1.933 178.185 176.300 -0.080 0.000 0.992 1313 D CA 1.386 55.329 54.000 -0.095 0.000 0.833 1313 D CB -0.420 40.370 40.800 -0.017 0.000 0.954 1313 D HN 0.313 nan 8.370 nan 0.000 0.455 1314 F N 0.758 120.601 119.950 -0.178 0.000 2.186 1314 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 1314 F C 2.120 177.803 175.800 -0.195 0.000 1.090 1314 F CA 0.819 58.739 58.000 -0.133 0.000 1.307 1314 F CB 0.115 39.090 39.000 -0.043 0.000 1.019 1314 F HN -0.204 nan 8.300 nan 0.000 0.489 1315 V N -0.614 119.114 119.914 -0.309 0.000 2.270 1315 V HA -0.279 3.840 4.120 -0.000 0.000 0.245 1315 V C 2.421 178.338 176.094 -0.295 0.000 1.043 1315 V CA 2.105 64.191 62.300 -0.356 0.000 1.014 1315 V CB -0.976 30.542 31.823 -0.509 0.000 0.645 1315 V HN 0.305 nan 8.190 nan 0.000 0.447 1316 S N -0.268 115.236 115.700 -0.325 0.000 2.374 1316 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 1316 S C 1.817 176.088 174.600 -0.547 0.000 1.037 1316 S CA 1.646 59.476 58.200 -0.615 0.000 1.024 1316 S CB -0.344 62.445 63.200 -0.685 0.000 0.861 1316 S HN 0.599 nan 8.310 nan 0.000 0.456 1317 K N -0.021 120.158 120.400 -0.369 0.000 2.486 1317 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 1317 K C 2.056 178.482 176.600 -0.289 0.000 1.033 1317 K CA 0.437 56.559 56.287 -0.276 0.000 1.004 1317 K CB 0.107 32.471 32.500 -0.225 0.000 0.798 1317 K HN 0.042 nan 8.250 nan 0.000 0.495 1318 R N 0.283 120.579 120.500 -0.340 0.000 2.194 1318 R HA 0.082 4.422 4.340 -0.000 0.000 0.194 1318 R C 0.349 176.566 176.300 -0.140 0.000 0.985 1318 R CA 0.079 55.997 56.100 -0.303 0.000 1.104 1318 R CB 0.042 30.050 30.300 -0.486 0.000 1.092 1318 R HN 0.229 nan 8.270 nan 0.000 0.555 1319 c N 3.034 121.582 118.600 -0.086 0.000 2.590 1319 c HA 0.178 4.748 4.570 -0.000 0.000 0.411 1319 c C -1.209 172.896 174.090 0.025 0.000 1.420 1319 c CA -1.657 54.675 56.329 0.005 0.000 1.643 1319 c CB 0.760 43.312 42.510 0.070 0.000 2.528 1319 c HN 0.384 nan 8.230 nan 0.000 0.606 1320 P HA -0.162 nan 4.420 nan 0.000 0.215 1320 P C 1.717 179.029 177.300 0.020 0.000 1.163 1320 P CA 3.190 66.302 63.100 0.019 0.000 0.894 1320 P CB -0.066 31.647 31.700 0.022 0.000 0.791 1321 A N -1.074 121.751 122.820 0.008 0.000 1.908 1321 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 1321 A C 2.372 179.973 177.584 0.028 0.000 1.181 1321 A CA 1.871 53.903 52.037 -0.008 0.000 0.627 1321 A CB -1.837 17.144 19.000 -0.032 0.000 0.818 1321 A HN 0.240 nan 8.150 nan 0.000 0.445 1322 H N 0.059 119.116 119.070 -0.022 0.000 2.357 1322 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 1322 H C 2.022 177.342 175.328 -0.013 0.000 1.082 1322 H CA 1.832 57.874 56.048 -0.010 0.000 1.342 1322 H CB -0.206 29.559 29.762 0.005 0.000 1.389 1322 H HN 0.519 nan 8.280 nan 0.000 0.511 1323 N N -0.447 118.350 118.700 0.161 0.000 2.013 1323 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 1323 N C 1.949 177.495 175.510 0.059 0.000 1.051 1323 N CA 2.557 55.661 53.050 0.090 0.000 0.851 1323 N CB -0.562 37.946 38.487 0.035 0.000 1.044 1323 N HN 0.238 nan 8.380 nan 0.000 0.422 1324 T N 1.069 115.642 114.554 0.032 0.000 2.620 1324 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 1324 T C 1.744 176.447 174.700 0.005 0.000 1.044 1324 T CA 1.266 63.373 62.100 0.011 0.000 1.161 1324 T CB -0.543 68.321 68.868 -0.007 0.000 0.862 1324 T HN 0.185 nan 8.240 nan 0.000 0.438 1325 L N 0.721 121.936 121.223 -0.013 0.000 2.478 1325 L HA 0.010 4.350 4.340 -0.000 0.000 0.223 1325 L C 2.833 179.689 176.870 -0.023 0.000 1.140 1325 L CA 0.471 55.291 54.840 -0.033 0.000 0.842 1325 L CB -0.462 41.546 42.059 -0.086 0.000 0.953 1325 L HN 0.158 nan 8.230 nan 0.000 0.452 1326 Q N 0.818 120.628 119.800 0.016 0.000 2.079 1326 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 1326 Q C 2.094 178.107 176.000 0.022 0.000 0.974 1326 Q CA 1.659 57.490 55.803 0.046 0.000 0.840 1326 Q CB -0.346 28.456 28.738 0.107 0.000 0.898 1326 Q HN 0.478 nan 8.270 nan 0.000 0.430 1327 G N -0.310 108.501 108.800 0.017 0.000 3.061 1327 G HA2 0.090 4.050 3.960 -0.000 0.000 0.208 1327 G HA3 0.090 4.050 3.960 -0.000 0.000 0.208 1327 G C 1.349 176.247 174.900 -0.004 0.000 1.175 1327 G CA 0.301 45.406 45.100 0.007 0.000 0.812 1327 G HN 0.186 nan 8.290 nan 0.000 0.523 1328 V N 0.990 120.901 119.914 -0.006 0.000 2.221 1328 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 1328 V C 2.442 178.503 176.094 -0.056 0.000 1.041 1328 V CA 2.694 64.985 62.300 -0.015 0.000 0.995 1328 V CB -0.314 31.514 31.823 0.008 0.000 0.635 1328 V HN 1.024 nan 8.190 nan 0.000 0.448 1329 S N -2.100 113.565 115.700 -0.060 0.000 1.670 1329 S HA -0.343 4.127 4.470 -0.000 0.000 0.245 1329 S C 1.115 175.635 174.600 -0.133 0.000 0.926 1329 S CA 1.316 59.467 58.200 -0.081 0.000 1.287 1329 S CB -1.594 61.557 63.200 -0.082 0.000 1.553 1329 S HN 0.587 nan 8.310 nan 0.000 0.527 1330 Q N 0.456 120.123 119.800 -0.222 0.000 2.384 1330 Q HA 0.485 4.825 4.340 -0.000 0.000 0.207 1330 Q C 0.266 176.155 176.000 -0.185 0.000 0.904 1330 Q CA 0.575 56.138 55.803 -0.400 0.000 0.933 1330 Q CB 0.506 28.594 28.738 -1.083 0.000 1.077 1330 Q HN 0.679 nan 8.270 nan 0.000 0.522 1331 L N 0.805 121.984 121.223 -0.074 0.000 2.317 1331 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 1331 L C -0.946 175.918 176.870 -0.010 0.000 1.024 1331 L CA -0.288 54.561 54.840 0.015 0.000 0.810 1331 L CB 1.396 43.482 42.059 0.046 0.000 1.240 1331 L HN -0.269 nan 8.230 nan 0.000 0.427 1332 K N 5.640 126.040 120.400 -0.001 0.000 2.394 1332 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 1332 K C -1.395 175.198 176.600 -0.010 0.000 0.967 1332 K CA -0.464 55.820 56.287 -0.006 0.000 0.855 1332 K CB 0.855 33.353 32.500 -0.003 0.000 1.101 1332 K HN 0.707 nan 8.250 nan 0.000 0.433 1333 I N 4.404 124.965 120.570 -0.015 0.000 2.306 1333 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 1333 I C -0.303 175.824 176.117 0.018 0.000 1.036 1333 I CA -0.754 60.527 61.300 -0.032 0.000 1.221 1333 I CB 0.886 38.823 38.000 -0.105 0.000 1.385 1333 I HN 0.425 nan 8.210 nan 0.000 0.472 1334 N N 6.804 125.516 118.700 0.019 0.000 2.462 1334 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 1334 N C -0.592 174.965 175.510 0.079 0.000 1.010 1334 N CA -0.197 52.879 53.050 0.043 0.000 0.939 1334 N CB 2.122 40.622 38.487 0.022 0.000 1.127 1334 N HN 0.215 nan 8.380 nan 0.000 0.509 1335 V N 3.327 123.318 119.914 0.129 0.000 2.472 1335 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 1335 V C 0.171 176.382 176.094 0.195 0.000 1.037 1335 V CA -0.823 61.602 62.300 0.208 0.000 0.908 1335 V CB 1.459 33.456 31.823 0.290 0.000 0.985 1335 V HN 0.743 nan 8.190 nan 0.000 0.454 1336 N N 2.653 121.512 118.700 0.266 0.000 2.636 1336 N HA 0.530 5.270 4.740 -0.000 0.000 0.261 1336 N C -1.909 173.831 175.510 0.383 0.000 1.195 1336 N CA -0.460 52.729 53.050 0.232 0.000 0.902 1336 N CB 2.424 40.985 38.487 0.123 0.000 1.627 1336 N HN 0.503 nan 8.380 nan 0.000 0.491 1337 V N 0.076 120.161 119.914 0.286 0.000 2.823 1337 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 1337 V C -0.897 175.330 176.094 0.222 0.000 1.072 1337 V CA -0.118 62.364 62.300 0.304 0.000 0.937 1337 V CB 2.090 34.001 31.823 0.146 0.000 1.013 1337 V HN 0.854 nan 8.190 nan 0.000 0.430 1338 T N 7.104 121.788 114.554 0.216 0.000 2.772 1338 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 1338 T C -0.545 174.165 174.700 0.016 0.000 0.994 1338 T CA -0.124 62.058 62.100 0.137 0.000 0.951 1338 T CB 0.844 69.838 68.868 0.209 0.000 0.933 1338 T HN 0.623 nan 8.240 nan 0.000 0.447 1339 L N 4.872 126.059 121.223 -0.059 0.000 2.276 1339 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 1339 L C -0.856 175.836 176.870 -0.297 0.000 1.061 1339 L CA -0.628 54.102 54.840 -0.184 0.000 0.807 1339 L CB 0.875 42.796 42.059 -0.230 0.000 1.177 1339 L HN 0.373 nan 8.230 nan 0.000 0.429 1340 V N 4.500 124.174 119.914 -0.401 0.000 2.305 1340 V HA 0.316 4.435 4.120 -0.000 0.000 0.275 1340 V C 0.259 176.120 176.094 -0.388 0.000 1.020 1340 V CA -0.878 61.127 62.300 -0.492 0.000 0.811 1340 V CB 0.664 31.881 31.823 -1.009 0.000 1.031 1340 V HN 0.656 nan 8.190 nan 0.000 0.439 1341 H N 0.000 118.998 119.070 -0.119 0.000 2.539 1341 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1341 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 1341 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 1341 H HN 0.000 nan 8.280 nan 0.000 0.496