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 2bt4_1_G DATA FIRST_RESID 1202 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 1202 R HA 0.000 nan 4.340 nan 0.000 0.208 1202 R C 0.000 176.310 176.300 0.017 0.000 0.893 1202 R CA 0.000 56.109 56.100 0.015 0.000 0.921 1202 R CB 0.000 30.308 30.300 0.013 0.000 0.687 1203 S N 0.664 116.372 115.700 0.013 0.000 2.722 1203 S HA 0.367 4.835 4.470 -0.004 0.000 0.292 1203 S C 0.854 175.465 174.600 0.018 0.000 1.135 1203 S CA -0.783 57.426 58.200 0.016 0.000 1.003 1203 S CB 1.223 64.432 63.200 0.015 0.000 1.067 1203 S HN 0.507 nan 8.310 nan 0.000 0.546 1204 L N 1.246 122.484 121.223 0.025 0.000 2.131 1204 L HA 0.046 4.384 4.340 -0.004 0.000 0.210 1204 L C 2.795 179.679 176.870 0.024 0.000 1.092 1204 L CA 2.125 56.983 54.840 0.032 0.000 0.759 1204 L CB -1.282 40.806 42.059 0.048 0.000 0.903 1204 L HN 0.977 nan 8.230 nan 0.000 0.435 1205 A N -0.831 122.001 122.820 0.020 0.000 1.969 1205 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 1205 A C 1.944 179.529 177.584 0.002 0.000 1.169 1205 A CA 1.714 53.759 52.037 0.013 0.000 0.635 1205 A CB -0.345 18.662 19.000 0.013 0.000 0.810 1205 A HN 0.515 nan 8.150 nan 0.000 0.445 1206 N N -0.930 117.768 118.700 -0.002 0.000 2.322 1206 N HA 0.342 5.079 4.740 -0.004 0.000 0.181 1206 N C 0.064 175.555 175.510 -0.031 0.000 1.088 1206 N CA 0.966 54.008 53.050 -0.013 0.000 0.885 1206 N CB 0.596 39.077 38.487 -0.010 0.000 1.013 1206 N HN 0.445 nan 8.380 nan 0.000 0.472 1207 A N 1.008 123.809 122.820 -0.032 0.000 2.549 1207 A HA 0.608 4.925 4.320 -0.004 0.000 0.297 1207 A C -2.808 174.743 177.584 -0.056 0.000 1.061 1207 A CA -1.186 50.807 52.037 -0.073 0.000 0.690 1207 A CB 1.801 20.756 19.000 -0.074 0.000 1.287 1207 A HN -0.194 nan 8.150 nan 0.000 0.402 1208 P HA 0.393 nan 4.420 nan 0.000 0.274 1208 P C -0.579 176.782 177.300 0.103 0.000 1.237 1208 P CA -0.047 63.050 63.100 -0.006 0.000 0.793 1208 P CB 0.531 32.223 31.700 -0.013 0.000 0.977 1209 I N 1.607 122.254 120.570 0.129 0.000 2.416 1209 I HA 0.188 4.355 4.170 -0.004 0.000 0.288 1209 I C 1.015 177.237 176.117 0.176 0.000 1.051 1209 I CA -0.549 60.838 61.300 0.144 0.000 1.375 1209 I CB 0.572 38.634 38.000 0.104 0.000 1.407 1209 I HN 0.279 nan 8.210 nan 0.000 0.516 1210 M N 8.278 127.951 119.600 0.122 0.000 2.180 1210 M HA 0.426 4.903 4.480 -0.004 0.000 0.358 1210 M C -0.873 175.404 176.300 -0.038 0.000 1.233 1210 M CA 0.339 55.617 55.300 -0.037 0.000 1.114 1210 M CB 0.426 32.824 32.600 -0.337 0.000 1.594 1210 M HN 0.325 nan 8.290 nan 0.000 0.467 1211 I N 7.394 127.923 120.570 -0.068 0.000 2.382 1211 I HA 0.340 4.507 4.170 -0.004 0.000 0.285 1211 I C -1.229 174.715 176.117 -0.287 0.000 1.007 1211 I CA -0.509 60.727 61.300 -0.107 0.000 1.142 1211 I CB 0.795 38.787 38.000 -0.012 0.000 1.289 1211 I HN 0.668 nan 8.210 nan 0.000 0.453 1212 L N 6.664 127.784 121.223 -0.173 0.000 2.346 1212 L HA 0.532 4.870 4.340 -0.004 0.000 0.276 1212 L C -0.303 176.511 176.870 -0.094 0.000 1.006 1212 L CA -0.531 54.237 54.840 -0.120 0.000 0.817 1212 L CB 1.883 43.945 42.059 0.006 0.000 1.272 1212 L HN 0.550 nan 8.230 nan 0.000 0.421 1213 N N 1.687 120.343 118.700 -0.073 0.000 2.296 1213 N HA 0.412 5.149 4.740 -0.004 0.000 0.294 1213 N C -0.207 175.328 175.510 0.042 0.000 1.033 1213 N CA -0.313 52.726 53.050 -0.019 0.000 0.839 1213 N CB 2.764 41.218 38.487 -0.054 0.000 1.395 1213 N HN 0.752 nan 8.380 nan 0.000 0.479 1214 G N 1.394 110.211 108.800 0.029 0.000 2.509 1214 G HA2 0.375 4.333 3.960 -0.004 0.000 0.269 1214 G HA3 0.375 4.333 3.960 -0.004 0.000 0.269 1214 G C -2.524 172.346 174.900 -0.050 0.000 1.416 1214 G CA -0.901 44.212 45.100 0.021 0.000 1.052 1214 G HN 0.269 nan 8.290 nan 0.000 0.542 1215 P HA 0.055 nan 4.420 nan 0.000 0.269 1215 P C -0.178 177.039 177.300 -0.137 0.000 1.209 1215 P CA 0.157 63.142 63.100 -0.193 0.000 0.776 1215 P CB 0.850 32.306 31.700 -0.408 0.000 0.876 1216 N N -0.090 118.554 118.700 -0.092 0.000 2.967 1216 N HA -0.165 4.573 4.740 -0.004 0.000 0.218 1216 N C 1.064 176.531 175.510 -0.071 0.000 0.870 1216 N CA 0.921 53.925 53.050 -0.078 0.000 1.030 1216 N CB -1.677 36.755 38.487 -0.092 0.000 1.027 1216 N HN 0.385 nan 8.380 nan 0.000 0.603 1217 L N 2.136 123.327 121.223 -0.053 0.000 2.362 1217 L HA -0.070 4.267 4.340 -0.004 0.000 0.219 1217 L C 2.173 179.043 176.870 -0.001 0.000 1.134 1217 L CA 1.184 56.004 54.840 -0.034 0.000 0.807 1217 L CB -0.437 41.630 42.059 0.014 0.000 0.927 1217 L HN 0.351 nan 8.230 nan 0.000 0.447 1218 N N 1.163 119.871 118.700 0.014 0.000 2.272 1218 N HA -0.216 4.522 4.740 -0.004 0.000 0.185 1218 N C 1.412 176.925 175.510 0.004 0.000 1.014 1218 N CA 1.391 54.458 53.050 0.029 0.000 0.870 1218 N CB -0.395 38.115 38.487 0.039 0.000 0.975 1218 N HN 0.425 nan 8.380 nan 0.000 0.433 1219 L N 0.339 121.549 121.223 -0.021 0.000 2.629 1219 L HA 0.263 4.601 4.340 -0.004 0.000 0.230 1219 L C 0.486 177.328 176.870 -0.046 0.000 1.151 1219 L CA -0.680 54.143 54.840 -0.029 0.000 0.924 1219 L CB -0.239 41.800 42.059 -0.033 0.000 1.137 1219 L HN 0.045 nan 8.230 nan 0.000 0.457 1220 L N 1.310 122.500 121.223 -0.055 0.000 2.559 1220 L HA 0.182 4.519 4.340 -0.004 0.000 0.282 1220 L C 1.273 178.127 176.870 -0.027 0.000 1.232 1220 L CA 1.549 56.348 54.840 -0.068 0.000 0.885 1220 L CB 0.409 42.441 42.059 -0.043 0.000 1.131 1220 L HN 0.362 nan 8.230 nan 0.000 0.498 1221 G N 2.533 111.329 108.800 -0.007 0.000 2.217 1221 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.246 1221 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.246 1221 G C 0.809 175.719 174.900 0.017 0.000 0.990 1221 G CA 0.508 45.617 45.100 0.016 0.000 0.627 1221 G HN 0.652 nan 8.290 nan 0.000 0.522 1222 Q N -0.260 119.544 119.800 0.007 0.000 2.360 1222 Q HA 0.191 4.529 4.340 -0.004 0.000 0.202 1222 Q C 1.154 177.168 176.000 0.023 0.000 0.915 1222 Q CA 1.006 56.815 55.803 0.010 0.000 0.943 1222 Q CB 0.358 29.097 28.738 0.001 0.000 1.064 1222 Q HN 0.845 nan 8.270 nan 0.000 0.511 1223 R N -1.847 118.677 120.500 0.041 0.000 2.765 1223 R HA 0.137 4.474 4.340 -0.004 0.000 0.277 1223 R C -1.281 175.093 176.300 0.123 0.000 1.028 1223 R CA -0.736 55.402 56.100 0.064 0.000 0.860 1223 R CB 0.516 30.847 30.300 0.051 0.000 1.270 1223 R HN -0.096 nan 8.270 nan 0.000 0.484 1224 Q N 0.135 120.008 119.800 0.122 0.000 2.439 1224 Q HA -0.111 4.226 4.340 -0.004 0.000 0.325 1224 Q C -1.568 174.523 176.000 0.152 0.000 1.372 1224 Q CA 0.537 56.430 55.803 0.149 0.000 0.909 1224 Q CB -0.511 28.382 28.738 0.258 0.000 1.167 1224 Q HN 0.590 nan 8.270 nan 0.000 0.418 1225 P HA -0.147 nan 4.420 nan 0.000 0.225 1225 P C 0.412 177.740 177.300 0.048 0.000 1.156 1225 P CA 1.223 64.374 63.100 0.086 0.000 0.787 1225 P CB 0.258 31.992 31.700 0.056 0.000 0.802 1226 E N -0.187 120.025 120.200 0.020 0.000 2.265 1226 E HA -0.072 4.276 4.350 -0.004 0.000 0.196 1226 E C 2.065 178.635 176.600 -0.050 0.000 0.996 1226 E CA 0.934 57.328 56.400 -0.010 0.000 0.832 1226 E CB -0.708 28.982 29.700 -0.015 0.000 0.756 1226 E HN 0.351 nan 8.360 nan 0.000 0.491 1227 I N -1.458 119.056 120.570 -0.094 0.000 2.947 1227 I HA -0.027 4.140 4.170 -0.004 0.000 0.263 1227 I C 1.227 177.196 176.117 -0.247 0.000 1.130 1227 I CA 0.752 61.893 61.300 -0.266 0.000 1.448 1227 I CB 0.080 37.780 38.000 -0.500 0.000 1.222 1227 I HN 0.063 nan 8.210 nan 0.000 0.453 1228 Y N 1.015 121.333 120.300 0.029 0.000 2.445 1228 Y HA 0.420 4.967 4.550 -0.005 0.000 0.247 1228 Y C 1.248 177.169 175.900 0.035 0.000 1.129 1228 Y CA 0.267 58.391 58.100 0.040 0.000 1.251 1228 Y CB 0.804 39.290 38.460 0.044 0.000 1.176 1228 Y HN 0.251 nan 8.280 nan 0.000 0.522 1229 G N 0.147 109.040 108.800 0.155 0.000 2.685 1229 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.387 1229 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.387 1229 G C 0.318 175.269 174.900 0.085 0.000 1.324 1229 G CA -0.118 45.039 45.100 0.095 0.000 0.878 1229 G HN 0.042 nan 8.290 nan 0.000 0.527 1230 S N 0.148 115.878 115.700 0.050 0.000 2.559 1230 S HA 0.232 4.699 4.470 -0.004 0.000 0.226 1230 S C 0.466 175.076 174.600 0.017 0.000 1.000 1230 S CA 0.123 58.343 58.200 0.034 0.000 0.948 1230 S CB 0.093 63.306 63.200 0.023 0.000 0.870 1230 S HN 0.577 nan 8.310 nan 0.000 0.497 1231 D N 3.257 123.665 120.400 0.014 0.000 2.372 1231 D HA 0.159 4.797 4.640 -0.004 0.000 0.243 1231 D C 0.675 176.966 176.300 -0.015 0.000 1.121 1231 D CA 0.479 54.473 54.000 -0.010 0.000 0.898 1231 D CB 1.223 42.012 40.800 -0.019 0.000 1.202 1231 D HN 0.299 nan 8.370 nan 0.000 0.428 1232 T N -1.011 113.522 114.554 -0.034 0.000 2.824 1232 T HA 0.148 4.495 4.350 -0.004 0.000 0.277 1232 T C 1.279 175.944 174.700 -0.058 0.000 0.975 1232 T CA -0.815 61.263 62.100 -0.037 0.000 0.966 1232 T CB 0.910 69.755 68.868 -0.038 0.000 1.054 1232 T HN 0.122 nan 8.240 nan 0.000 0.533 1233 L N 0.967 122.167 121.223 -0.038 0.000 2.141 1233 L HA 0.153 4.490 4.340 -0.004 0.000 0.209 1233 L C 2.723 179.510 176.870 -0.139 0.000 1.094 1233 L CA 2.022 56.845 54.840 -0.027 0.000 0.763 1233 L CB -1.338 40.764 42.059 0.073 0.000 0.908 1233 L HN 0.942 nan 8.230 nan 0.000 0.437 1234 A N -1.122 121.619 122.820 -0.132 0.000 1.969 1234 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 1234 A C 1.947 179.390 177.584 -0.235 0.000 1.169 1234 A CA 1.643 53.558 52.037 -0.204 0.000 0.635 1234 A CB -0.561 18.366 19.000 -0.122 0.000 0.810 1234 A HN 0.464 nan 8.150 nan 0.000 0.445 1235 D N -0.117 120.181 120.400 -0.170 0.000 2.144 1235 D HA -0.098 4.539 4.640 -0.004 0.000 0.200 1235 D C 2.073 178.245 176.300 -0.213 0.000 0.978 1235 D CA 1.352 55.258 54.000 -0.156 0.000 0.833 1235 D CB -0.399 40.341 40.800 -0.100 0.000 0.961 1235 D HN 0.226 nan 8.370 nan 0.000 0.470 1236 V N 1.223 120.982 119.914 -0.259 0.000 2.295 1236 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 1236 V C 2.513 178.305 176.094 -0.504 0.000 1.049 1236 V CA 1.887 63.976 62.300 -0.352 0.000 1.024 1236 V CB -0.479 31.100 31.823 -0.407 0.000 0.648 1236 V HN 0.227 nan 8.190 nan 0.000 0.447 1237 E N 0.370 120.060 120.200 -0.849 0.000 2.085 1237 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 1237 E C 2.205 178.502 176.600 -0.505 0.000 0.994 1237 E CA 1.573 57.260 56.400 -1.189 0.000 0.801 1237 E CB -0.288 28.594 29.700 -1.364 0.000 0.743 1237 E HN 0.560 nan 8.360 nan 0.000 0.453 1238 A N 0.952 123.563 122.820 -0.349 0.000 1.940 1238 A HA -0.164 4.153 4.320 -0.004 0.000 0.219 1238 A C 2.222 179.721 177.584 -0.141 0.000 1.176 1238 A CA 1.247 53.165 52.037 -0.198 0.000 0.631 1238 A CB -0.658 18.251 19.000 -0.152 0.000 0.814 1238 A HN 0.356 nan 8.150 nan 0.000 0.446 1239 L N -0.994 120.141 121.223 -0.148 0.000 2.093 1239 L HA -0.235 4.102 4.340 -0.004 0.000 0.208 1239 L C 2.673 179.518 176.870 -0.040 0.000 1.085 1239 L CA 1.196 55.987 54.840 -0.082 0.000 0.755 1239 L CB -0.504 41.505 42.059 -0.082 0.000 0.904 1239 L HN 0.512 nan 8.230 nan 0.000 0.435 1240 C N -1.350 117.915 119.300 -0.058 0.000 2.446 1240 C HA -0.106 4.351 4.460 -0.004 0.000 0.277 1240 C C 2.780 177.789 174.990 0.033 0.000 1.275 1240 C CA 0.279 59.317 59.018 0.034 0.000 1.727 1240 C CB -0.429 27.370 27.740 0.099 0.000 2.010 1240 C HN 0.331 nan 8.230 nan 0.000 0.486 1241 V N 1.386 121.286 119.914 -0.023 0.000 2.287 1241 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 1241 V C 2.522 178.619 176.094 0.005 0.000 1.053 1241 V CA 2.315 64.608 62.300 -0.011 0.000 1.027 1241 V CB -0.704 31.090 31.823 -0.049 0.000 0.646 1241 V HN 0.595 nan 8.190 nan 0.000 0.447 1242 K N 0.237 120.633 120.400 -0.006 0.000 2.026 1242 K HA -0.194 4.124 4.320 -0.004 0.000 0.208 1242 K C 2.202 178.825 176.600 0.037 0.000 1.048 1242 K CA 1.697 57.987 56.287 0.005 0.000 0.929 1242 K CB -0.398 32.096 32.500 -0.008 0.000 0.713 1242 K HN 0.409 nan 8.250 nan 0.000 0.439 1243 A N 0.942 123.802 122.820 0.066 0.000 1.902 1243 A HA -0.105 4.212 4.320 -0.004 0.000 0.217 1243 A C 2.336 180.032 177.584 0.187 0.000 1.181 1243 A CA 1.943 54.060 52.037 0.133 0.000 0.623 1243 A CB -0.870 18.214 19.000 0.141 0.000 0.818 1243 A HN 0.514 nan 8.150 nan 0.000 0.443 1244 A N -0.251 122.650 122.820 0.134 0.000 1.898 1244 A HA 0.201 4.518 4.320 -0.004 0.000 0.216 1244 A C 2.479 180.133 177.584 0.117 0.000 1.181 1244 A CA 1.949 54.069 52.037 0.138 0.000 0.620 1244 A CB -0.944 18.115 19.000 0.098 0.000 0.819 1244 A HN 1.052 nan 8.150 nan 0.000 0.442 1245 A N -0.125 122.735 122.820 0.066 0.000 1.969 1245 A HA 0.198 4.516 4.320 -0.004 0.000 0.218 1245 A C 2.417 180.002 177.584 0.002 0.000 1.169 1245 A CA 1.798 53.853 52.037 0.030 0.000 0.635 1245 A CB -0.889 18.117 19.000 0.011 0.000 0.810 1245 A HN 1.072 nan 8.150 nan 0.000 0.445 1246 A N -1.580 121.229 122.820 -0.019 0.000 2.070 1246 A HA -0.163 4.155 4.320 -0.004 0.000 0.220 1246 A C 1.727 179.118 177.584 -0.321 0.000 1.159 1246 A CA 1.441 53.388 52.037 -0.151 0.000 0.656 1246 A CB -0.637 18.264 19.000 -0.166 0.000 0.800 1246 A HN 0.663 nan 8.150 nan 0.000 0.453 1247 H N -1.848 117.237 119.070 0.026 0.000 2.592 1247 H HA 0.298 4.852 4.556 -0.004 0.000 0.279 1247 H C 1.379 176.720 175.328 0.021 0.000 1.089 1247 H CA 0.488 56.551 56.048 0.026 0.000 1.150 1247 H CB 0.257 30.039 29.762 0.034 0.000 1.575 1247 H HN 0.603 nan 8.280 nan 0.000 0.547 1248 G N 0.860 109.704 108.800 0.074 0.000 2.137 1248 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.237 1248 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.237 1248 G C 0.549 175.482 174.900 0.055 0.000 1.002 1248 G CA 0.215 45.345 45.100 0.050 0.000 0.702 1248 G HN 0.726 nan 8.290 nan 0.000 0.515 1249 G N -1.532 107.311 108.800 0.071 0.000 3.042 1249 G HA2 1.022 4.979 3.960 -0.004 0.000 0.278 1249 G HA3 1.022 4.979 3.960 -0.004 0.000 0.278 1249 G C -0.162 174.768 174.900 0.050 0.000 1.371 1249 G CA 0.637 45.773 45.100 0.060 0.000 1.009 1249 G HN 1.388 nan 8.290 nan 0.000 0.523 1250 T N -3.158 111.423 114.554 0.045 0.000 2.838 1250 T HA 0.755 5.102 4.350 -0.004 0.000 0.292 1250 T C -0.530 174.208 174.700 0.063 0.000 1.113 1250 T CA -0.286 61.839 62.100 0.042 0.000 1.008 1250 T CB 1.299 70.180 68.868 0.021 0.000 1.259 1250 T HN 1.674 nan 8.240 nan 0.000 0.520 1251 V N -1.741 118.215 119.914 0.070 0.000 3.040 1251 V HA 0.856 4.974 4.120 -0.004 0.000 0.312 1251 V C -1.747 174.414 176.094 0.112 0.000 1.115 1251 V CA -0.829 61.537 62.300 0.109 0.000 0.998 1251 V CB 2.083 33.990 31.823 0.140 0.000 1.042 1251 V HN 1.048 nan 8.190 nan 0.000 0.433 1252 D N 2.157 122.639 120.400 0.138 0.000 2.421 1252 D HA 0.377 5.015 4.640 -0.004 0.000 0.254 1252 D C -1.657 174.680 176.300 0.062 0.000 1.238 1252 D CA -0.164 53.898 54.000 0.103 0.000 0.919 1252 D CB 1.327 42.226 40.800 0.165 0.000 1.152 1252 D HN 0.599 nan 8.370 nan 0.000 0.552 1253 F N 3.826 123.731 119.950 -0.075 0.000 2.427 1253 F HA 0.550 5.074 4.527 -0.004 0.000 0.346 1253 F C -0.236 175.489 175.800 -0.125 0.000 1.120 1253 F CA -0.416 57.539 58.000 -0.075 0.000 1.033 1253 F CB 0.761 39.726 39.000 -0.058 0.000 1.126 1253 F HN 0.155 nan 8.300 nan 0.000 0.462 1254 R N 4.147 124.387 120.500 -0.434 0.000 2.740 1254 R HA 0.414 4.751 4.340 -0.004 0.000 0.273 1254 R C -1.631 174.580 176.300 -0.149 0.000 0.998 1254 R CA -1.170 54.746 56.100 -0.307 0.000 0.900 1254 R CB 2.417 32.296 30.300 -0.702 0.000 1.223 1254 R HN 0.537 nan 8.270 nan 0.000 0.466 1255 Q N 1.428 121.308 119.800 0.133 0.000 2.345 1255 Q HA 0.499 4.837 4.340 -0.004 0.000 0.275 1255 Q C -1.791 174.423 176.000 0.357 0.000 1.063 1255 Q CA -0.279 55.645 55.803 0.201 0.000 0.819 1255 Q CB 2.756 31.573 28.738 0.130 0.000 1.356 1255 Q HN 0.625 nan 8.270 nan 0.000 0.418 1256 S N 2.332 118.181 115.700 0.248 0.000 2.550 1256 S HA 0.474 4.941 4.470 -0.004 0.000 0.270 1256 S C -0.542 174.124 174.600 0.109 0.000 1.145 1256 S CA -0.479 57.819 58.200 0.164 0.000 0.852 1256 S CB 1.020 64.186 63.200 -0.057 0.000 1.119 1256 S HN 0.685 nan 8.310 nan 0.000 0.465 1257 N N 1.577 120.338 118.700 0.103 0.000 2.336 1257 N HA 0.117 4.854 4.740 -0.004 0.000 0.189 1257 N C -0.603 174.862 175.510 -0.075 0.000 1.113 1257 N CA 0.333 53.359 53.050 -0.039 0.000 0.858 1257 N CB 0.006 38.405 38.487 -0.147 0.000 0.970 1257 N HN 0.585 nan 8.380 nan 0.000 0.471 1258 H N 0.477 119.584 119.070 0.060 0.000 2.541 1258 H HA 0.101 4.655 4.556 -0.004 0.000 0.316 1258 H C 0.826 176.087 175.328 -0.111 0.000 1.043 1258 H CA -0.227 55.814 56.048 -0.012 0.000 1.232 1258 H CB 2.167 31.855 29.762 -0.123 0.000 1.406 1258 H HN 0.203 nan 8.280 nan 0.000 0.469 1259 E N 3.314 123.391 120.200 -0.205 0.000 2.058 1259 E HA -0.149 4.199 4.350 -0.004 0.000 0.194 1259 E C 1.974 178.378 176.600 -0.328 0.000 0.997 1259 E CA 1.349 57.419 56.400 -0.550 0.000 0.801 1259 E CB -0.100 29.063 29.700 -0.895 0.000 0.746 1259 E HN 0.893 nan 8.360 nan 0.000 0.450 1260 G N 0.505 109.161 108.800 -0.240 0.000 2.422 1260 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.218 1260 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.218 1260 G C 1.400 176.119 174.900 -0.302 0.000 1.140 1260 G CA 0.784 45.746 45.100 -0.230 0.000 0.775 1260 G HN 0.396 nan 8.290 nan 0.000 0.545 1261 E N 0.043 120.030 120.200 -0.354 0.000 2.072 1261 E HA -0.048 4.299 4.350 -0.004 0.000 0.191 1261 E C 2.472 178.587 176.600 -0.808 0.000 0.985 1261 E CA 0.485 56.501 56.400 -0.640 0.000 0.801 1261 E CB -0.197 29.068 29.700 -0.725 0.000 0.750 1261 E HN 0.446 nan 8.360 nan 0.000 0.452 1262 L N 0.232 121.150 121.223 -0.509 0.000 2.042 1262 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 1262 L C 2.514 179.249 176.870 -0.224 0.000 1.076 1262 L CA 0.736 55.413 54.840 -0.271 0.000 0.749 1262 L CB -0.474 41.527 42.059 -0.096 0.000 0.893 1262 L HN 0.108 nan 8.230 nan 0.000 0.432 1263 V N -0.100 119.638 119.914 -0.293 0.000 2.287 1263 V HA -0.309 3.809 4.120 -0.004 0.000 0.248 1263 V C 2.167 177.938 176.094 -0.539 0.000 1.053 1263 V CA 2.035 64.116 62.300 -0.366 0.000 1.027 1263 V CB -0.525 31.089 31.823 -0.347 0.000 0.646 1263 V HN 0.443 nan 8.190 nan 0.000 0.447 1264 D N -1.110 119.034 120.400 -0.427 0.000 2.117 1264 D HA -0.177 4.461 4.640 -0.004 0.000 0.197 1264 D C 1.945 178.226 176.300 -0.032 0.000 0.987 1264 D CA 1.157 54.985 54.000 -0.286 0.000 0.829 1264 D CB -0.251 40.428 40.800 -0.203 0.000 0.961 1264 D HN 0.525 nan 8.370 nan 0.000 0.460 1265 W N 1.023 122.236 121.300 -0.145 0.000 2.402 1265 W HA 0.098 4.755 4.660 -0.004 0.000 0.286 1265 W C 2.286 178.731 176.519 -0.123 0.000 1.221 1265 W CA -0.139 57.138 57.345 -0.112 0.000 1.257 1265 W CB -1.006 28.389 29.460 -0.110 0.000 1.120 1265 W HN 0.024 nan 8.180 nan 0.000 0.551 1266 I N -0.711 119.902 120.570 0.071 0.000 2.226 1266 I HA -0.333 3.835 4.170 -0.004 0.000 0.245 1266 I C 2.243 178.431 176.117 0.118 0.000 1.100 1266 I CA 1.575 62.897 61.300 0.038 0.000 1.374 1266 I CB -0.778 37.219 38.000 -0.004 0.000 1.057 1266 I HN 0.049 nan 8.210 nan 0.000 0.413 1267 H N -0.124 118.973 119.070 0.045 0.000 2.387 1267 H HA -0.207 4.346 4.556 -0.004 0.000 0.299 1267 H C 2.211 177.575 175.328 0.060 0.000 1.099 1267 H CA 1.181 57.254 56.048 0.042 0.000 1.315 1267 H CB 0.067 29.850 29.762 0.035 0.000 1.380 1267 H HN 0.407 nan 8.280 nan 0.000 0.513 1268 E N 0.839 121.158 120.200 0.199 0.000 2.047 1268 E HA -0.165 4.183 4.350 -0.004 0.000 0.191 1268 E C 2.469 179.157 176.600 0.148 0.000 0.987 1268 E CA 0.746 57.241 56.400 0.159 0.000 0.799 1268 E CB -0.019 29.767 29.700 0.145 0.000 0.752 1268 E HN 0.456 nan 8.360 nan 0.000 0.449 1269 A N 1.483 124.319 122.820 0.027 0.000 1.902 1269 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 1269 A C 2.144 179.807 177.584 0.132 0.000 1.181 1269 A CA 1.649 53.678 52.037 -0.014 0.000 0.623 1269 A CB -0.616 18.288 19.000 -0.160 0.000 0.818 1269 A HN 0.242 nan 8.150 nan 0.000 0.443 1270 R N -0.402 120.162 120.500 0.105 0.000 2.133 1270 R HA -0.143 4.194 4.340 -0.004 0.000 0.247 1270 R C 1.612 177.967 176.300 0.092 0.000 1.151 1270 R CA 2.011 58.167 56.100 0.092 0.000 0.971 1270 R CB -0.333 30.020 30.300 0.089 0.000 0.866 1270 R HN 0.537 nan 8.270 nan 0.000 0.447 1271 L N -0.697 120.592 121.223 0.110 0.000 2.463 1271 L HA 0.107 4.444 4.340 -0.004 0.000 0.219 1271 L C 1.227 178.152 176.870 0.092 0.000 1.088 1271 L CA 0.389 55.281 54.840 0.085 0.000 0.849 1271 L CB 0.054 42.158 42.059 0.075 0.000 1.012 1271 L HN 0.245 nan 8.230 nan 0.000 0.468 1272 N N -2.092 116.707 118.700 0.166 0.000 2.168 1272 N HA 0.106 4.844 4.740 -0.004 0.000 0.216 1272 N C -0.251 175.229 175.510 -0.049 0.000 1.259 1272 N CA 0.060 53.163 53.050 0.087 0.000 0.902 1272 N CB 1.038 39.573 38.487 0.079 0.000 1.079 1272 N HN 0.274 nan 8.380 nan 0.000 0.507 1273 H N -0.709 118.371 119.070 0.016 0.000 2.771 1273 H HA 0.256 4.810 4.556 -0.004 0.000 0.367 1273 H C 0.945 176.282 175.328 0.016 0.000 1.172 1273 H CA -0.969 55.087 56.048 0.013 0.000 1.186 1273 H CB 1.289 31.057 29.762 0.010 0.000 1.790 1273 H HN 0.061 nan 8.280 nan 0.000 0.556 1274 C N -0.594 118.779 119.300 0.121 0.000 2.697 1274 C HA 0.737 5.194 4.460 -0.004 0.000 0.267 1274 C C 0.928 175.961 174.990 0.071 0.000 1.278 1274 C CA 0.305 59.366 59.018 0.072 0.000 1.708 1274 C CB -1.311 26.456 27.740 0.045 0.000 1.860 1274 C HN 0.942 nan 8.230 nan 0.000 0.589 1275 G N -0.103 108.752 108.800 0.092 0.000 2.325 1275 G HA2 0.475 4.433 3.960 -0.004 0.000 0.297 1275 G HA3 0.475 4.433 3.960 -0.004 0.000 0.297 1275 G C -1.869 173.062 174.900 0.052 0.000 1.448 1275 G CA -0.724 44.413 45.100 0.060 0.000 0.838 1275 G HN 0.247 nan 8.290 nan 0.000 0.579 1276 I N 0.408 120.993 120.570 0.026 0.000 2.466 1276 I HA 0.463 4.631 4.170 -0.004 0.000 0.289 1276 I C -0.378 175.738 176.117 -0.000 0.000 1.026 1276 I CA -1.126 60.175 61.300 0.003 0.000 1.078 1276 I CB 2.291 40.286 38.000 -0.009 0.000 1.249 1276 I HN 0.258 nan 8.210 nan 0.000 0.429 1277 V N 7.344 127.257 119.914 -0.000 0.000 2.370 1277 V HA 0.464 4.581 4.120 -0.004 0.000 0.283 1277 V C -0.231 175.834 176.094 -0.048 0.000 1.023 1277 V CA -0.522 61.769 62.300 -0.014 0.000 0.857 1277 V CB 1.895 33.743 31.823 0.042 0.000 0.985 1277 V HN 0.524 nan 8.190 nan 0.000 0.443 1278 I N 4.698 125.212 120.570 -0.093 0.000 2.466 1278 I HA 0.508 4.676 4.170 -0.004 0.000 0.289 1278 I C -0.658 175.339 176.117 -0.199 0.000 1.026 1278 I CA -0.478 60.759 61.300 -0.105 0.000 1.078 1278 I CB 1.713 39.675 38.000 -0.063 0.000 1.249 1278 I HN 0.594 nan 8.210 nan 0.000 0.429 1279 N N 9.434 128.024 118.700 -0.183 0.000 2.589 1279 N HA 0.401 5.139 4.740 -0.004 0.000 0.232 1279 N C -2.217 173.221 175.510 -0.119 0.000 1.015 1279 N CA -2.376 50.525 53.050 -0.248 0.000 0.931 1279 N CB 1.433 39.816 38.487 -0.173 0.000 1.150 1279 N HN 0.340 nan 8.380 nan 0.000 0.512 1280 P HA 0.117 nan 4.420 nan 0.000 0.241 1280 P C 0.489 177.784 177.300 -0.008 0.000 1.191 1280 P CA 0.462 63.560 63.100 -0.003 0.000 0.771 1280 P CB 0.178 31.894 31.700 0.027 0.000 0.929 1281 A N 0.752 123.568 122.820 -0.007 0.000 5.585 1281 A HA -0.286 4.032 4.320 -0.004 0.000 0.295 1281 A C 1.999 179.547 177.584 -0.060 0.000 1.985 1281 A CA 1.669 53.703 52.037 -0.004 0.000 0.716 1281 A CB -2.171 16.784 19.000 -0.076 0.000 1.237 1281 A HN 0.294 nan 8.150 nan 0.000 0.371 1282 A N -2.382 120.371 122.820 -0.111 0.000 1.978 1282 A HA 0.004 4.321 4.320 -0.004 0.000 0.220 1282 A C 1.834 179.408 177.584 -0.017 0.000 1.170 1282 A CA 2.334 54.359 52.037 -0.020 0.000 0.636 1282 A CB -0.828 18.108 19.000 -0.107 0.000 0.810 1282 A HN 1.031 nan 8.150 nan 0.000 0.448 1283 Y N 0.395 120.695 120.300 -0.001 0.000 2.574 1283 Y HA -0.144 4.402 4.550 -0.006 0.000 0.294 1283 Y C 2.762 178.646 175.900 -0.027 0.000 1.142 1283 Y CA 0.326 58.426 58.100 -0.000 0.000 1.314 1283 Y CB -0.132 38.319 38.460 -0.016 0.000 0.991 1283 Y HN 0.309 nan 8.280 nan 0.000 0.555 1284 S N -0.675 115.001 115.700 -0.040 0.000 2.370 1284 S HA -0.209 4.258 4.470 -0.004 0.000 0.226 1284 S C 1.357 175.883 174.600 -0.123 0.000 1.033 1284 S CA 1.429 59.537 58.200 -0.153 0.000 1.011 1284 S CB -0.323 62.671 63.200 -0.344 0.000 0.852 1284 S HN 0.577 nan 8.310 nan 0.000 0.457 1285 H N 0.443 119.636 119.070 0.204 0.000 2.544 1285 H HA 0.151 4.705 4.556 -0.004 0.000 0.269 1285 H C 2.221 177.778 175.328 0.382 0.000 0.970 1285 H CA 1.590 57.773 56.048 0.224 0.000 1.219 1285 H CB -0.296 29.608 29.762 0.237 0.000 1.421 1285 H HN 0.625 nan 8.280 nan 0.000 0.555 1286 T N -3.752 111.072 114.554 0.450 0.000 2.954 1286 T HA 0.120 4.467 4.350 -0.004 0.000 0.252 1286 T C 1.031 175.860 174.700 0.216 0.000 0.983 1286 T CA -0.169 62.167 62.100 0.394 0.000 0.941 1286 T CB 0.022 69.062 68.868 0.287 0.000 1.141 1286 T HN 0.023 nan 8.240 nan 0.000 0.500 1287 S N 1.670 117.476 115.700 0.175 0.000 2.592 1287 S HA 0.425 4.892 4.470 -0.004 0.000 0.305 1287 S C 1.172 175.662 174.600 -0.184 0.000 1.118 1287 S CA -0.583 57.590 58.200 -0.046 0.000 1.075 1287 S CB 0.115 63.283 63.200 -0.053 0.000 1.107 1287 S HN 0.269 nan 8.310 nan 0.000 0.503 1288 V N 4.998 124.667 119.914 -0.407 0.000 2.515 1288 V HA -0.137 3.981 4.120 -0.004 0.000 0.250 1288 V C 2.668 178.649 176.094 -0.189 0.000 1.058 1288 V CA 2.019 64.074 62.300 -0.408 0.000 1.064 1288 V CB -1.114 30.453 31.823 -0.427 0.000 0.675 1288 V HN 0.873 nan 8.190 nan 0.000 0.461 1289 A N 0.131 122.849 122.820 -0.169 0.000 1.933 1289 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 1289 A C 2.172 179.694 177.584 -0.103 0.000 1.175 1289 A CA 1.910 53.871 52.037 -0.127 0.000 0.628 1289 A CB -0.488 18.421 19.000 -0.152 0.000 0.814 1289 A HN 0.517 nan 8.150 nan 0.000 0.444 1290 I N -0.865 119.641 120.570 -0.107 0.000 2.353 1290 I HA -0.173 3.995 4.170 -0.004 0.000 0.248 1290 I C 2.365 178.468 176.117 -0.023 0.000 1.119 1290 I CA 0.832 62.092 61.300 -0.067 0.000 1.417 1290 I CB -0.184 37.787 38.000 -0.049 0.000 1.078 1290 I HN 0.423 nan 8.210 nan 0.000 0.421 1291 L N 0.909 122.124 121.223 -0.013 0.000 1.989 1291 L HA -0.249 4.088 4.340 -0.004 0.000 0.211 1291 L C 1.910 178.788 176.870 0.014 0.000 1.071 1291 L CA 2.090 56.942 54.840 0.019 0.000 0.749 1291 L CB -0.844 41.239 42.059 0.040 0.000 0.890 1291 L HN 0.145 nan 8.230 nan 0.000 0.431 1292 D N -0.063 120.333 120.400 -0.006 0.000 2.149 1292 D HA -0.164 4.473 4.640 -0.004 0.000 0.198 1292 D C 2.179 178.500 176.300 0.036 0.000 0.990 1292 D CA 1.516 55.520 54.000 0.008 0.000 0.839 1292 D CB -0.192 40.604 40.800 -0.007 0.000 0.948 1292 D HN 0.555 nan 8.370 nan 0.000 0.460 1293 A N 0.289 123.132 122.820 0.038 0.000 1.898 1293 A HA -0.092 4.226 4.320 -0.004 0.000 0.216 1293 A C 2.362 179.994 177.584 0.080 0.000 1.181 1293 A CA 0.792 52.883 52.037 0.090 0.000 0.620 1293 A CB -0.695 18.312 19.000 0.011 0.000 0.819 1293 A HN 0.217 nan 8.150 nan 0.000 0.442 1294 L N -0.219 121.030 121.223 0.044 0.000 2.083 1294 L HA -0.201 4.137 4.340 -0.004 0.000 0.209 1294 L C 2.163 179.058 176.870 0.041 0.000 1.083 1294 L CA 1.153 56.017 54.840 0.040 0.000 0.752 1294 L CB -0.692 41.384 42.059 0.029 0.000 0.899 1294 L HN 0.317 nan 8.230 nan 0.000 0.433 1295 N N -0.256 118.468 118.700 0.039 0.000 2.272 1295 N HA -0.166 4.571 4.740 -0.004 0.000 0.185 1295 N C 1.874 177.402 175.510 0.030 0.000 1.014 1295 N CA 1.850 54.919 53.050 0.033 0.000 0.870 1295 N CB -0.415 38.090 38.487 0.030 0.000 0.975 1295 N HN 0.475 nan 8.380 nan 0.000 0.433 1296 T N -3.394 111.182 114.554 0.038 0.000 3.118 1296 T HA 0.017 4.364 4.350 -0.004 0.000 0.260 1296 T C 1.213 175.929 174.700 0.027 0.000 1.139 1296 T CA 0.184 62.299 62.100 0.024 0.000 1.085 1296 T CB -0.627 68.249 68.868 0.013 0.000 0.934 1296 T HN 0.080 nan 8.240 nan 0.000 0.518 1297 C N 3.609 122.932 119.300 0.038 0.000 2.865 1297 C HA 0.280 4.738 4.460 -0.004 0.000 0.545 1297 C C 0.359 175.366 174.990 0.029 0.000 1.154 1297 C CA -1.575 57.466 59.018 0.039 0.000 1.375 1297 C CB -2.119 25.649 27.740 0.046 0.000 1.627 1297 C HN 0.502 nan 8.230 nan 0.000 0.623 1298 D N 0.958 121.372 120.400 0.022 0.000 2.533 1298 D HA 0.214 4.852 4.640 -0.004 0.000 0.236 1298 D C 1.316 177.628 176.300 0.020 0.000 1.137 1298 D CA 1.808 55.819 54.000 0.018 0.000 0.867 1298 D CB 0.710 41.518 40.800 0.013 0.000 1.170 1298 D HN 0.740 nan 8.370 nan 0.000 0.474 1299 G N 1.817 110.628 108.800 0.019 0.000 2.212 1299 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.266 1299 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.266 1299 G C 0.280 175.193 174.900 0.021 0.000 0.978 1299 G CA 0.171 45.282 45.100 0.018 0.000 0.632 1299 G HN 0.481 nan 8.290 nan 0.000 0.537 1300 L N 2.914 124.153 121.223 0.025 0.000 2.290 1300 L HA 0.622 4.959 4.340 -0.004 0.000 0.284 1300 L C -1.796 175.089 176.870 0.025 0.000 1.078 1300 L CA -2.125 52.733 54.840 0.030 0.000 0.815 1300 L CB 0.682 42.763 42.059 0.038 0.000 1.162 1300 L HN -0.072 nan 8.230 nan 0.000 0.435 1301 P HA 0.150 nan 4.420 nan 0.000 0.271 1301 P C -1.281 176.030 177.300 0.018 0.000 1.220 1301 P CA -0.018 63.093 63.100 0.018 0.000 0.768 1301 P CB 0.912 32.622 31.700 0.016 0.000 0.848 1302 V N 4.586 124.507 119.914 0.013 0.000 2.588 1302 V HA 0.376 4.493 4.120 -0.004 0.000 0.304 1302 V C -0.047 176.048 176.094 0.000 0.000 1.042 1302 V CA -0.698 61.606 62.300 0.007 0.000 0.877 1302 V CB 2.484 34.312 31.823 0.009 0.000 0.996 1302 V HN 0.217 nan 8.190 nan 0.000 0.425 1303 V N 3.530 123.438 119.914 -0.010 0.000 2.540 1303 V HA 0.461 4.579 4.120 -0.004 0.000 0.302 1303 V C -0.144 175.917 176.094 -0.055 0.000 1.035 1303 V CA -0.646 61.643 62.300 -0.019 0.000 0.873 1303 V CB 1.896 33.715 31.823 -0.007 0.000 0.992 1303 V HN 0.963 nan 8.190 nan 0.000 0.428 1304 E N 3.334 123.495 120.200 -0.064 0.000 2.249 1304 E HA 0.623 4.971 4.350 -0.004 0.000 0.280 1304 E C -1.581 174.899 176.600 -0.200 0.000 1.016 1304 E CA -0.381 55.938 56.400 -0.136 0.000 0.830 1304 E CB 1.831 31.486 29.700 -0.074 0.000 1.081 1304 E HN 0.480 nan 8.360 nan 0.000 0.395 1305 V N 5.271 124.954 119.914 -0.386 0.000 2.588 1305 V HA 0.300 4.418 4.120 -0.004 0.000 0.304 1305 V C -0.825 174.885 176.094 -0.640 0.000 1.042 1305 V CA -0.790 61.246 62.300 -0.440 0.000 0.877 1305 V CB 1.773 33.225 31.823 -0.618 0.000 0.996 1305 V HN 0.700 nan 8.190 nan 0.000 0.425 1306 H N 4.859 123.865 119.070 -0.106 0.000 2.658 1306 H HA 0.476 5.030 4.556 -0.002 0.000 0.337 1306 H C 0.778 176.109 175.328 0.005 0.000 1.009 1306 H CA -0.483 55.542 56.048 -0.037 0.000 1.231 1306 H CB 2.371 32.129 29.762 -0.007 0.000 1.508 1306 H HN 0.506 nan 8.280 nan 0.000 0.517 1307 I N 1.399 122.070 120.570 0.167 0.000 2.127 1307 I HA -0.227 3.940 4.170 -0.004 0.000 0.241 1307 I C 1.374 177.580 176.117 0.148 0.000 1.075 1307 I CA 1.156 62.575 61.300 0.198 0.000 1.334 1307 I CB -0.029 38.173 38.000 0.337 0.000 1.040 1307 I HN 0.411 nan 8.210 nan 0.000 0.405 1308 S N 1.070 116.857 115.700 0.144 0.000 2.617 1308 S HA 0.138 4.606 4.470 -0.004 0.000 0.269 1308 S C 0.110 174.718 174.600 0.012 0.000 1.292 1308 S CA -0.761 57.434 58.200 -0.010 0.000 1.010 1308 S CB 1.137 64.247 63.200 -0.149 0.000 0.944 1308 S HN 0.235 nan 8.310 nan 0.000 0.536 1309 N N 1.348 120.030 118.700 -0.030 0.000 2.482 1309 N HA 0.129 4.867 4.740 -0.004 0.000 0.242 1309 N C 1.059 176.498 175.510 -0.119 0.000 1.100 1309 N CA -0.827 52.210 53.050 -0.022 0.000 0.946 1309 N CB -0.298 38.193 38.487 0.007 0.000 1.227 1309 N HN 0.765 nan 8.380 nan 0.000 0.508 1310 I N 0.463 120.890 120.570 -0.237 0.000 2.567 1310 I HA -0.156 4.012 4.170 -0.004 0.000 0.257 1310 I C 0.991 176.849 176.117 -0.433 0.000 1.184 1310 I CA 1.002 62.092 61.300 -0.350 0.000 1.451 1310 I CB -0.308 37.416 38.000 -0.460 0.000 1.089 1310 I HN 0.383 nan 8.210 nan 0.000 0.441 1311 H N 1.370 120.312 119.070 -0.214 0.000 2.546 1311 H HA 0.047 4.599 4.556 -0.007 0.000 0.277 1311 H C 1.285 176.349 175.328 -0.441 0.000 1.004 1311 H CA 0.870 56.650 56.048 -0.446 0.000 1.231 1311 H CB -0.031 29.546 29.762 -0.310 0.000 1.382 1311 H HN 0.636 nan 8.280 nan 0.000 0.580 1312 Q N 0.321 120.031 119.800 -0.151 0.000 2.319 1312 Q HA 0.140 4.477 4.340 -0.004 0.000 0.202 1312 Q C 0.604 176.575 176.000 -0.049 0.000 0.896 1312 Q CA -0.046 55.706 55.803 -0.085 0.000 0.942 1312 Q CB 0.866 29.568 28.738 -0.060 0.000 1.083 1312 Q HN 0.360 nan 8.270 nan 0.000 0.510 1313 R N 0.036 120.513 120.500 -0.038 0.000 3.107 1313 R HA 0.334 4.672 4.340 -0.004 0.000 0.220 1313 R C -0.404 175.875 176.300 -0.035 0.000 1.602 1313 R CA -0.933 55.129 56.100 -0.063 0.000 1.005 1313 R CB 0.386 30.597 30.300 -0.149 0.000 2.057 1313 R HN -0.040 nan 8.270 nan 0.000 0.531 1314 E N 1.725 121.769 120.200 -0.259 0.000 2.413 1314 E HA -0.002 4.345 4.350 -0.004 0.000 0.263 1314 E C -1.857 174.351 176.600 -0.653 0.000 1.015 1314 E CA -0.940 55.222 56.400 -0.396 0.000 0.916 1314 E CB 0.277 29.649 29.700 -0.547 0.000 0.947 1314 E HN 0.245 nan 8.360 nan 0.000 0.440 1315 P HA -0.192 nan 4.420 nan 0.000 0.217 1315 P C 0.748 177.641 177.300 -0.679 0.000 1.148 1315 P CA 1.123 63.632 63.100 -0.986 0.000 0.828 1315 P CB -0.035 31.398 31.700 -0.444 0.000 0.783 1316 F N -0.927 118.816 119.950 -0.345 0.000 2.451 1316 F HA 0.039 4.560 4.527 -0.010 0.000 0.299 1316 F C 1.739 177.319 175.800 -0.366 0.000 1.101 1316 F CA 0.602 58.450 58.000 -0.253 0.000 1.436 1316 F CB -1.169 37.734 39.000 -0.163 0.000 1.074 1316 F HN -0.244 nan 8.300 nan 0.000 0.553 1317 R N -0.162 119.737 120.500 -1.001 0.000 2.299 1317 R HA 0.039 4.377 4.340 -0.004 0.000 0.197 1317 R C 1.470 177.515 176.300 -0.426 0.000 0.971 1317 R CA 0.666 56.157 56.100 -1.015 0.000 1.030 1317 R CB -0.678 29.135 30.300 -0.811 0.000 0.932 1317 R HN 0.563 nan 8.270 nan 0.000 0.477 1318 H N -1.179 117.693 119.070 -0.331 0.000 2.495 1318 H HA -0.034 4.520 4.556 -0.003 0.000 0.287 1318 H C 0.683 175.987 175.328 -0.039 0.000 1.033 1318 H CA 0.260 56.196 56.048 -0.187 0.000 1.307 1318 H CB 0.207 29.942 29.762 -0.044 0.000 1.401 1318 H HN 0.158 nan 8.280 nan 0.000 0.555 1319 H N 0.398 119.494 119.070 0.044 0.000 2.499 1319 H HA 0.345 4.904 4.556 0.006 0.000 0.340 1319 H C -1.054 174.336 175.328 0.104 0.000 1.148 1319 H CA -0.353 55.720 56.048 0.041 0.000 1.215 1319 H CB 2.123 31.861 29.762 -0.039 0.000 1.529 1319 H HN 0.005 nan 8.280 nan 0.000 0.510 1320 S N 3.991 119.244 115.700 -0.745 0.000 2.672 1320 S HA 0.211 4.678 4.470 -0.004 0.000 0.291 1320 S C -0.033 174.133 174.600 -0.724 0.000 1.145 1320 S CA -0.639 57.223 58.200 -0.563 0.000 1.013 1320 S CB 0.508 63.600 63.200 -0.180 0.000 1.017 1320 S HN 0.631 nan 8.310 nan 0.000 0.487 1321 Y N 3.030 123.118 120.300 -0.355 0.000 2.293 1321 Y HA -0.084 4.464 4.550 -0.004 0.000 0.291 1321 Y C 2.308 178.180 175.900 -0.047 0.000 1.137 1321 Y CA 1.105 59.148 58.100 -0.094 0.000 1.202 1321 Y CB -0.032 38.453 38.460 0.042 0.000 0.990 1321 Y HN 0.577 nan 8.280 nan 0.000 0.537 1322 V N -1.147 118.824 119.914 0.096 0.000 2.626 1322 V HA -0.244 3.873 4.120 -0.004 0.000 0.252 1322 V C 1.961 178.082 176.094 0.045 0.000 1.067 1322 V CA 1.962 64.302 62.300 0.067 0.000 1.081 1322 V CB -0.571 31.280 31.823 0.046 0.000 0.686 1322 V HN 0.335 nan 8.190 nan 0.000 0.468 1323 S N -0.404 115.309 115.700 0.022 0.000 2.507 1323 S HA -0.176 4.291 4.470 -0.004 0.000 0.235 1323 S C 1.827 176.450 174.600 0.039 0.000 0.988 1323 S CA 0.816 59.034 58.200 0.030 0.000 0.944 1323 S CB -0.235 62.981 63.200 0.025 0.000 0.762 1323 S HN 0.690 nan 8.310 nan 0.000 0.526 1324 Q N 0.312 120.144 119.800 0.053 0.000 2.297 1324 Q HA 0.008 4.346 4.340 -0.004 0.000 0.204 1324 Q C 2.204 178.240 176.000 0.060 0.000 0.962 1324 Q CA 0.855 56.700 55.803 0.071 0.000 0.879 1324 Q CB -0.005 28.801 28.738 0.113 0.000 0.947 1324 Q HN 0.277 nan 8.270 nan 0.000 0.462 1325 R N 0.610 121.142 120.500 0.053 0.000 2.225 1325 R HA 0.227 4.564 4.340 -0.004 0.000 0.194 1325 R C -0.008 176.311 176.300 0.031 0.000 0.949 1325 R CA 0.679 56.804 56.100 0.041 0.000 1.088 1325 R CB -0.164 30.161 30.300 0.041 0.000 1.106 1325 R HN 0.045 nan 8.270 nan 0.000 0.566 1326 A N 1.736 124.573 122.820 0.028 0.000 2.565 1326 A HA 0.014 4.331 4.320 -0.004 0.000 0.237 1326 A C 0.245 177.840 177.584 0.019 0.000 1.053 1326 A CA 0.467 52.516 52.037 0.019 0.000 0.755 1326 A CB 0.049 19.057 19.000 0.014 0.000 0.980 1326 A HN 0.508 nan 8.150 nan 0.000 0.506 1327 D N 1.991 122.400 120.400 0.014 0.000 2.084 1327 D HA -0.023 4.615 4.640 -0.004 0.000 0.196 1327 D C 1.080 177.387 176.300 0.012 0.000 0.985 1327 D CA 2.011 56.018 54.000 0.013 0.000 0.826 1327 D CB -0.013 40.793 40.800 0.010 0.000 0.978 1327 D HN 0.681 nan 8.370 nan 0.000 0.456 1328 G N -0.305 108.502 108.800 0.010 0.000 2.481 1328 G HA2 0.515 4.472 3.960 -0.004 0.000 0.315 1328 G HA3 0.515 4.472 3.960 -0.004 0.000 0.315 1328 G C -1.140 173.771 174.900 0.018 0.000 1.231 1328 G CA -0.360 44.748 45.100 0.012 0.000 0.968 1328 G HN -0.024 nan 8.290 nan 0.000 0.482 1329 V N 0.876 120.810 119.914 0.033 0.000 2.577 1329 V HA 0.502 4.620 4.120 -0.004 0.000 0.303 1329 V C -0.527 175.609 176.094 0.071 0.000 1.042 1329 V CA -0.723 61.608 62.300 0.053 0.000 0.872 1329 V CB 1.745 33.619 31.823 0.085 0.000 0.998 1329 V HN 0.564 nan 8.190 nan 0.000 0.423 1330 V N 3.865 123.821 119.914 0.069 0.000 2.378 1330 V HA 0.871 4.988 4.120 -0.004 0.000 0.288 1330 V C 0.217 176.381 176.094 0.117 0.000 1.016 1330 V CA -0.298 62.064 62.300 0.104 0.000 0.840 1330 V CB 1.581 33.481 31.823 0.128 0.000 0.994 1330 V HN 1.035 nan 8.190 nan 0.000 0.431 1331 A N 3.267 126.178 122.820 0.151 0.000 2.386 1331 A HA 0.802 5.120 4.320 -0.004 0.000 0.311 1331 A C 0.829 178.489 177.584 0.127 0.000 1.068 1331 A CA -0.005 52.131 52.037 0.165 0.000 0.743 1331 A CB 1.549 20.660 19.000 0.185 0.000 1.258 1331 A HN 1.991 nan 8.150 nan 0.000 0.429 1332 G N -0.154 108.708 108.800 0.103 0.000 2.143 1332 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.248 1332 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.248 1332 G C 0.589 175.534 174.900 0.075 0.000 0.991 1332 G CA 0.427 45.569 45.100 0.070 0.000 0.689 1332 G HN 1.209 nan 8.290 nan 0.000 0.522 1333 C N 1.218 120.570 119.300 0.087 0.000 2.589 1333 C HA 0.616 5.073 4.460 -0.004 0.000 0.307 1333 C C 2.023 177.018 174.990 0.008 0.000 1.328 1333 C CA 0.279 59.343 59.018 0.076 0.000 1.742 1333 C CB -1.446 26.386 27.740 0.154 0.000 2.037 1333 C HN 1.895 nan 8.230 nan 0.000 0.592 1334 G N 1.396 110.220 108.800 0.039 0.000 2.633 1334 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.263 1334 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.263 1334 G C 0.778 175.724 174.900 0.076 0.000 1.310 1334 G CA 0.473 45.606 45.100 0.055 0.000 0.914 1334 G HN 0.996 nan 8.290 nan 0.000 0.569 1335 V N -2.156 117.816 119.914 0.098 0.000 2.970 1335 V HA 0.016 4.133 4.120 -0.004 0.000 0.260 1335 V C 2.417 178.561 176.094 0.082 0.000 1.100 1335 V CA 2.762 65.166 62.300 0.174 0.000 1.122 1335 V CB -0.462 31.411 31.823 0.082 0.000 0.721 1335 V HN 0.804 nan 8.190 nan 0.000 0.483 1336 Q N 1.254 121.000 119.800 -0.090 0.000 2.234 1336 Q HA -0.108 4.229 4.340 -0.004 0.000 0.206 1336 Q C 2.195 177.823 176.000 -0.621 0.000 0.980 1336 Q CA 1.686 57.289 55.803 -0.333 0.000 0.869 1336 Q CB -0.562 27.930 28.738 -0.410 0.000 0.912 1336 Q HN 0.757 nan 8.270 nan 0.000 0.436 1337 G N -0.342 108.234 108.800 -0.373 0.000 2.475 1337 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.220 1337 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.220 1337 G C 0.779 175.614 174.900 -0.108 0.000 1.125 1337 G CA 0.961 45.914 45.100 -0.246 0.000 0.755 1337 G HN 0.418 nan 8.290 nan 0.000 0.565 1338 Y N 0.235 120.481 120.300 -0.090 0.000 2.293 1338 Y HA -0.033 4.515 4.550 -0.003 0.000 0.291 1338 Y C 2.969 178.872 175.900 0.004 0.000 1.137 1338 Y CA 0.720 58.816 58.100 -0.006 0.000 1.202 1338 Y CB -0.337 38.148 38.460 0.041 0.000 0.990 1338 Y HN 0.064 nan 8.280 nan 0.000 0.537 1339 V N -0.484 119.488 119.914 0.095 0.000 2.358 1339 V HA -0.301 3.817 4.120 -0.004 0.000 0.246 1339 V C 2.080 178.291 176.094 0.195 0.000 1.047 1339 V CA 1.724 64.077 62.300 0.088 0.000 1.035 1339 V CB -0.864 30.960 31.823 0.002 0.000 0.658 1339 V HN 0.395 nan 8.190 nan 0.000 0.452 1340 F N 0.940 120.931 119.950 0.068 0.000 2.126 1340 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 1340 F C 2.550 178.355 175.800 0.009 0.000 1.096 1340 F CA 0.816 58.835 58.000 0.031 0.000 1.255 1340 F CB -0.887 38.126 39.000 0.023 0.000 0.997 1340 F HN 0.308 nan 8.300 nan 0.000 0.479 1341 G N 0.619 109.534 108.800 0.192 0.000 2.553 1341 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.218 1341 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.218 1341 G C 1.659 176.605 174.900 0.077 0.000 1.195 1341 G CA 1.394 46.550 45.100 0.093 0.000 0.779 1341 G HN 0.219 nan 8.290 nan 0.000 0.577 1342 V N 0.779 120.753 119.914 0.099 0.000 2.343 1342 V HA -0.191 3.926 4.120 -0.004 0.000 0.247 1342 V C 2.712 178.794 176.094 -0.021 0.000 1.051 1342 V CA 2.359 64.699 62.300 0.067 0.000 1.036 1342 V CB -0.565 31.324 31.823 0.110 0.000 0.654 1342 V HN 0.502 nan 8.190 nan 0.000 0.451 1343 E N -0.281 119.907 120.200 -0.020 0.000 2.077 1343 E HA -0.263 4.084 4.350 -0.004 0.000 0.193 1343 E C 2.428 178.946 176.600 -0.136 0.000 0.989 1343 E CA 1.180 57.480 56.400 -0.167 0.000 0.800 1343 E CB -0.183 29.517 29.700 0.000 0.000 0.746 1343 E HN 0.281 nan 8.360 nan 0.000 0.452 1344 R N 1.209 121.686 120.500 -0.038 0.000 2.073 1344 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 1344 R C 2.089 178.367 176.300 -0.037 0.000 1.134 1344 R CA 1.234 57.315 56.100 -0.033 0.000 0.952 1344 R CB -0.540 29.759 30.300 -0.003 0.000 0.850 1344 R HN 0.145 nan 8.270 nan 0.000 0.433 1345 I N 0.507 121.062 120.570 -0.025 0.000 2.226 1345 I HA -0.193 3.975 4.170 -0.004 0.000 0.245 1345 I C 2.197 178.294 176.117 -0.033 0.000 1.100 1345 I CA 1.607 62.898 61.300 -0.014 0.000 1.374 1345 I CB -1.493 36.513 38.000 0.009 0.000 1.057 1345 I HN 0.239 nan 8.210 nan 0.000 0.413 1346 A N 0.897 123.666 122.820 -0.085 0.000 1.933 1346 A HA -0.081 4.236 4.320 -0.004 0.000 0.218 1346 A C 2.570 180.110 177.584 -0.074 0.000 1.175 1346 A CA 1.823 53.799 52.037 -0.102 0.000 0.628 1346 A CB -0.639 18.201 19.000 -0.267 0.000 0.814 1346 A HN 0.424 nan 8.150 nan 0.000 0.444 1347 A N -0.456 122.312 122.820 -0.087 0.000 1.930 1347 A HA 0.041 4.359 4.320 -0.004 0.000 0.217 1347 A C 2.121 179.693 177.584 -0.019 0.000 1.175 1347 A CA 1.423 53.434 52.037 -0.043 0.000 0.627 1347 A CB -0.438 18.536 19.000 -0.044 0.000 0.815 1347 A HN 0.466 nan 8.150 nan 0.000 0.443 1348 L N -1.327 119.886 121.223 -0.018 0.000 2.209 1348 L HA 0.055 4.392 4.340 -0.004 0.000 0.207 1348 L C 2.234 179.105 176.870 0.002 0.000 1.094 1348 L CA 0.723 55.560 54.840 -0.005 0.000 0.790 1348 L CB -0.213 41.845 42.059 -0.003 0.000 0.932 1348 L HN 0.360 nan 8.230 nan 0.000 0.447 1349 A N 0.220 123.042 122.820 0.003 0.000 2.503 1349 A HA 0.533 4.850 4.320 -0.004 0.000 0.263 1349 A C 0.655 178.247 177.584 0.013 0.000 1.360 1349 A CA 0.446 52.489 52.037 0.011 0.000 0.969 1349 A CB -0.770 18.240 19.000 0.017 0.000 1.000 1349 A HN 0.351 nan 8.150 nan 0.000 0.530 1350 G N 0.000 108.807 108.800 0.011 0.000 5.446 1350 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 1350 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1350 G CA 0.000 45.109 45.100 0.015 0.000 0.502 1350 G HN 0.000 nan 8.290 nan 0.000 0.925