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 1kgy_1_F DATA FIRST_RESID 1231 DATA SEQUENCE IVLEPIYWNS SNSKFLPGGG LVLYPQIGDK LDIIcPKVDS KTVGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcARPDQD VKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 1231 I HA 0.000 nan 4.170 nan 0.000 0.288 1231 I C 0.000 176.122 176.117 0.008 0.000 1.063 1231 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1231 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 1232 V N 6.242 126.160 119.914 0.007 0.000 2.446 1232 V HA 0.261 4.381 4.120 0.000 0.000 0.244 1232 V C 0.634 176.740 176.094 0.021 0.000 1.039 1232 V CA 1.069 63.377 62.300 0.013 0.000 1.045 1232 V CB -0.027 31.801 31.823 0.009 0.000 0.681 1232 V HN 0.603 nan 8.190 nan 0.000 0.459 1233 L N 0.984 122.215 121.223 0.013 0.000 1.152 1233 L HA -0.131 4.209 4.340 0.000 0.000 0.395 1233 L C 0.096 176.979 176.870 0.022 0.000 1.003 1233 L CA 0.602 55.450 54.840 0.014 0.000 1.222 1233 L CB -0.709 41.363 42.059 0.021 0.000 0.742 1233 L HN 0.604 nan 8.230 nan 0.000 0.402 1234 E N 5.341 125.552 120.200 0.019 0.000 2.608 1234 E HA 0.079 4.429 4.350 0.000 0.000 0.259 1234 E C -2.040 174.583 176.600 0.039 0.000 0.951 1234 E CA -0.870 55.548 56.400 0.031 0.000 0.945 1234 E CB 0.637 30.350 29.700 0.021 0.000 0.916 1234 E HN 0.239 nan 8.360 nan 0.000 0.477 1235 P HA 0.088 nan 4.420 nan 0.000 0.274 1235 P C -0.678 176.647 177.300 0.042 0.000 1.264 1235 P CA 0.095 63.211 63.100 0.026 0.000 0.795 1235 P CB 0.443 32.148 31.700 0.010 0.000 1.064 1236 I N 0.394 120.959 120.570 -0.009 0.000 2.542 1236 I HA 0.182 4.352 4.170 0.000 0.000 0.278 1236 I C -0.804 175.347 176.117 0.056 0.000 1.069 1236 I CA -0.661 60.664 61.300 0.041 0.000 1.100 1236 I CB 0.681 38.715 38.000 0.057 0.000 1.204 1236 I HN 0.248 nan 8.210 nan 0.000 0.470 1237 Y N 4.804 125.149 120.300 0.075 0.000 2.697 1237 Y HA -0.071 4.479 4.550 0.000 0.000 0.349 1237 Y C 0.544 176.557 175.900 0.187 0.000 1.120 1237 Y CA 0.147 58.320 58.100 0.122 0.000 1.468 1237 Y CB 0.243 38.746 38.460 0.071 0.000 1.182 1237 Y HN 0.558 nan 8.280 nan 0.000 0.525 1238 W N 7.846 129.210 121.300 0.107 0.000 2.160 1238 W HA 0.075 4.735 4.660 0.000 0.000 0.464 1238 W C -0.711 175.769 176.519 -0.064 0.000 0.914 1238 W CA 0.327 57.690 57.345 0.030 0.000 1.742 1238 W CB -0.212 29.169 29.460 -0.132 0.000 1.780 1238 W HN 0.592 nan 8.180 nan 0.000 0.307 1239 N N 2.043 120.697 118.700 -0.077 0.000 2.367 1239 N HA -0.030 4.710 4.740 0.000 0.000 0.278 1239 N C 0.762 176.241 175.510 -0.053 0.000 1.117 1239 N CA 0.265 53.309 53.050 -0.009 0.000 0.867 1239 N CB 1.464 40.029 38.487 0.129 0.000 1.649 1239 N HN 0.131 nan 8.380 nan 0.000 0.479 1240 S N 0.918 116.618 115.700 0.001 0.000 2.488 1240 S HA -0.084 4.386 4.470 0.000 0.000 0.246 1240 S C 0.750 175.357 174.600 0.011 0.000 0.992 1240 S CA 0.896 59.088 58.200 -0.013 0.000 0.963 1240 S CB -0.192 63.031 63.200 0.039 0.000 0.754 1240 S HN 0.424 nan 8.310 nan 0.000 0.519 1241 S N 1.869 117.587 115.700 0.030 0.000 2.552 1241 S HA 0.272 4.742 4.470 0.000 0.000 0.246 1241 S C -0.058 174.561 174.600 0.032 0.000 1.019 1241 S CA -0.643 57.573 58.200 0.026 0.000 1.045 1241 S CB -0.616 62.593 63.200 0.015 0.000 0.784 1241 S HN 0.725 nan 8.310 nan 0.000 0.453 1242 N N 0.871 119.616 118.700 0.074 0.000 2.609 1242 N HA 0.168 4.908 4.740 0.000 0.000 0.234 1242 N C 0.663 176.200 175.510 0.045 0.000 1.001 1242 N CA -0.185 52.902 53.050 0.061 0.000 0.926 1242 N CB 0.458 39.008 38.487 0.105 0.000 1.130 1242 N HN -0.047 nan 8.380 nan 0.000 0.510 1243 S N 2.422 118.122 115.700 0.001 0.000 2.441 1243 S HA -0.174 4.297 4.470 0.000 0.000 0.242 1243 S C 1.448 176.025 174.600 -0.037 0.000 1.018 1243 S CA 1.117 59.315 58.200 -0.004 0.000 0.988 1243 S CB -0.037 63.154 63.200 -0.016 0.000 0.778 1243 S HN 0.651 nan 8.310 nan 0.000 0.498 1244 K N 0.203 120.527 120.400 -0.127 0.000 2.360 1244 K HA -0.041 4.279 4.320 0.000 0.000 0.201 1244 K C -0.335 176.106 176.600 -0.264 0.000 1.046 1244 K CA 0.588 56.744 56.287 -0.218 0.000 0.945 1244 K CB -0.191 32.121 32.500 -0.313 0.000 0.750 1244 K HN 0.317 nan 8.250 nan 0.000 0.464 1245 F N 2.029 121.935 119.950 -0.072 0.000 2.515 1245 F HA 0.150 4.677 4.527 0.000 0.000 0.353 1245 F C 0.343 176.108 175.800 -0.059 0.000 1.213 1245 F CA -0.588 57.358 58.000 -0.090 0.000 1.194 1245 F CB -0.274 38.627 39.000 -0.165 0.000 1.488 1245 F HN -0.152 nan 8.300 nan 0.000 0.619 1246 L N 5.057 126.335 121.223 0.091 0.000 2.540 1246 L HA 0.089 4.429 4.340 0.000 0.000 0.276 1246 L C -1.984 174.925 176.870 0.065 0.000 1.212 1246 L CA -1.760 53.116 54.840 0.059 0.000 0.893 1246 L CB -0.012 42.070 42.059 0.038 0.000 1.138 1246 L HN 0.241 nan 8.230 nan 0.000 0.491 1247 P HA 0.029 nan 4.420 nan 0.000 0.264 1247 P C 0.780 178.101 177.300 0.034 0.000 1.193 1247 P CA 0.998 64.119 63.100 0.035 0.000 0.763 1247 P CB 0.963 32.678 31.700 0.024 0.000 0.810 1248 G N 3.236 112.057 108.800 0.034 0.000 2.812 1248 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 1248 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 1248 G C 1.222 176.149 174.900 0.045 0.000 1.275 1248 G CA 0.192 45.313 45.100 0.034 0.000 0.769 1248 G HN 0.715 nan 8.290 nan 0.000 0.527 1249 G N 0.304 109.136 108.800 0.053 0.000 2.833 1249 G HA2 0.543 4.503 3.960 0.000 0.000 0.210 1249 G HA3 0.543 4.503 3.960 0.000 0.000 0.210 1249 G C 1.720 176.670 174.900 0.083 0.000 1.139 1249 G CA 1.707 46.844 45.100 0.061 0.000 0.771 1249 G HN 2.261 nan 8.290 nan 0.000 0.535 1250 G N -0.258 108.605 108.800 0.104 0.000 2.509 1250 G HA2 -0.031 3.929 3.960 0.000 0.000 0.259 1250 G HA3 -0.031 3.929 3.960 0.000 0.000 0.259 1250 G C -0.493 174.500 174.900 0.156 0.000 1.169 1250 G CA 0.140 45.349 45.100 0.182 0.000 0.953 1250 G HN 1.138 nan 8.290 nan 0.000 0.563 1251 L N 0.179 121.496 121.223 0.156 0.000 2.349 1251 L HA 0.770 5.110 4.340 0.000 0.000 0.278 1251 L C -0.185 176.670 176.870 -0.024 0.000 0.996 1251 L CA -0.863 53.974 54.840 -0.005 0.000 0.825 1251 L CB 1.958 43.909 42.059 -0.179 0.000 1.243 1251 L HN 0.825 nan 8.230 nan 0.000 0.412 1252 V N 6.856 126.727 119.914 -0.071 0.000 2.417 1252 V HA 0.373 4.493 4.120 0.000 0.000 0.291 1252 V C 0.719 176.702 176.094 -0.185 0.000 1.024 1252 V CA -0.364 61.820 62.300 -0.194 0.000 0.861 1252 V CB 1.458 33.130 31.823 -0.252 0.000 0.985 1252 V HN 0.848 nan 8.190 nan 0.000 0.436 1253 L N 3.026 124.102 121.223 -0.246 0.000 2.500 1253 L HA 0.313 4.653 4.340 0.000 0.000 0.219 1253 L C 0.007 176.876 176.870 -0.002 0.000 1.057 1253 L CA -0.035 54.745 54.840 -0.099 0.000 0.854 1253 L CB 0.079 42.079 42.059 -0.098 0.000 1.078 1253 L HN 0.718 nan 8.230 nan 0.000 0.480 1254 Y N -0.874 119.355 120.300 -0.118 0.000 2.987 1254 Y HA -0.182 4.368 4.550 -0.000 0.000 0.177 1254 Y C -2.273 173.493 175.900 -0.223 0.000 1.560 1254 Y CA -1.118 56.903 58.100 -0.132 0.000 0.893 1254 Y CB -2.168 36.239 38.460 -0.088 0.000 1.372 1254 Y HN 0.196 nan 8.280 nan 0.000 0.397 1255 P HA 0.284 nan 4.420 nan 0.000 0.276 1255 P C -0.124 176.924 177.300 -0.420 0.000 1.261 1255 P CA -0.343 62.407 63.100 -0.583 0.000 0.800 1255 P CB 0.900 31.682 31.700 -1.531 0.000 1.066 1256 Q N 0.294 119.871 119.800 -0.373 0.000 2.423 1256 Q HA 0.402 4.742 4.340 0.000 0.000 0.278 1256 Q C -0.449 175.488 176.000 -0.106 0.000 1.097 1256 Q CA -0.942 54.758 55.803 -0.173 0.000 0.809 1256 Q CB 1.469 30.154 28.738 -0.089 0.000 1.391 1256 Q HN 0.334 nan 8.270 nan 0.000 0.428 1257 I N 1.745 122.308 120.570 -0.011 0.000 2.828 1257 I HA 0.014 4.184 4.170 0.000 0.000 0.292 1257 I C 1.440 177.586 176.117 0.049 0.000 1.206 1257 I CA 1.727 63.062 61.300 0.057 0.000 1.420 1257 I CB -0.829 37.220 38.000 0.083 0.000 1.368 1257 I HN 0.971 nan 8.210 nan 0.000 0.556 1258 G N 5.436 114.278 108.800 0.069 0.000 2.307 1258 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 1258 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 1258 G C 0.039 174.969 174.900 0.051 0.000 1.005 1258 G CA -0.385 44.742 45.100 0.045 0.000 0.634 1258 G HN 0.515 nan 8.290 nan 0.000 0.496 1259 D N 2.009 122.454 120.400 0.074 0.000 2.399 1259 D HA 0.527 5.167 4.640 0.000 0.000 0.241 1259 D C 0.722 177.127 176.300 0.175 0.000 1.133 1259 D CA 0.337 54.392 54.000 0.092 0.000 0.890 1259 D CB 0.771 41.584 40.800 0.022 0.000 1.201 1259 D HN 0.198 nan 8.370 nan 0.000 0.432 1260 K N 1.005 121.465 120.400 0.100 0.000 2.211 1260 K HA 0.736 5.056 4.320 0.000 0.000 0.237 1260 K C -0.497 176.165 176.600 0.103 0.000 1.002 1260 K CA -0.867 55.452 56.287 0.053 0.000 0.885 1260 K CB 1.972 34.475 32.500 0.004 0.000 1.136 1260 K HN 0.418 nan 8.250 nan 0.000 0.448 1261 L N 0.941 122.198 121.223 0.056 0.000 2.643 1261 L HA 0.286 4.626 4.340 0.000 0.000 0.257 1261 L C -1.949 174.940 176.870 0.033 0.000 0.922 1261 L CA -0.571 54.322 54.840 0.088 0.000 0.909 1261 L CB 2.370 44.569 42.059 0.234 0.000 1.424 1261 L HN 0.546 nan 8.230 nan 0.000 0.422 1262 D N 5.074 125.487 120.400 0.020 0.000 2.375 1262 D HA 0.550 5.190 4.640 0.000 0.000 0.247 1262 D C -0.644 175.654 176.300 -0.003 0.000 1.061 1262 D CA -0.209 53.789 54.000 -0.003 0.000 0.834 1262 D CB 2.295 43.067 40.800 -0.047 0.000 1.247 1262 D HN 0.188 nan 8.370 nan 0.000 0.489 1263 I N 3.060 123.650 120.570 0.034 0.000 2.336 1263 I HA 0.431 4.601 4.170 0.000 0.000 0.292 1263 I C -0.027 176.080 176.117 -0.017 0.000 0.991 1263 I CA -0.503 60.827 61.300 0.049 0.000 1.227 1263 I CB 0.616 38.659 38.000 0.073 0.000 1.366 1263 I HN 0.341 nan 8.210 nan 0.000 0.466 1264 I N 5.049 125.566 120.570 -0.089 0.000 2.608 1264 I HA 0.393 4.563 4.170 0.000 0.000 0.295 1264 I C -0.736 175.377 176.117 -0.006 0.000 1.049 1264 I CA -0.485 60.723 61.300 -0.154 0.000 1.063 1264 I CB 2.610 40.311 38.000 -0.498 0.000 1.248 1264 I HN 0.419 nan 8.210 nan 0.000 0.424 1265 c N 6.162 124.804 118.600 0.069 0.000 2.294 1265 c HA 0.421 4.991 4.570 0.000 0.000 0.319 1265 c C -2.295 171.922 174.090 0.211 0.000 1.164 1265 c CA -1.366 55.064 56.329 0.169 0.000 1.497 1265 c CB 0.646 43.259 42.510 0.171 0.000 2.061 1265 c HN 0.424 nan 8.230 nan 0.000 0.438 1266 P HA 0.145 nan 4.420 nan 0.000 0.271 1266 P C -0.437 177.073 177.300 0.349 0.000 1.218 1266 P CA -0.110 63.170 63.100 0.299 0.000 0.780 1266 P CB 0.557 32.457 31.700 0.333 0.000 0.901 1267 K N 0.975 121.535 120.400 0.268 0.000 2.138 1267 K HA 0.322 4.642 4.320 0.000 0.000 0.251 1267 K C -0.559 176.176 176.600 0.225 0.000 1.015 1267 K CA -0.881 55.537 56.287 0.218 0.000 0.917 1267 K CB 0.090 32.630 32.500 0.067 0.000 1.021 1267 K HN 0.053 nan 8.250 nan 0.000 0.485 1268 V N 1.574 121.586 119.914 0.164 0.000 2.644 1268 V HA -0.107 4.013 4.120 0.000 0.000 0.305 1268 V C -0.021 176.127 176.094 0.089 0.000 1.053 1268 V CA 0.295 62.684 62.300 0.147 0.000 1.186 1268 V CB 0.007 31.866 31.823 0.059 0.000 0.895 1268 V HN 0.834 nan 8.190 nan 0.000 0.490 1269 D N 2.890 123.342 120.400 0.087 0.000 2.303 1269 D HA 0.312 4.952 4.640 0.000 0.000 0.236 1269 D C 1.162 177.487 176.300 0.043 0.000 1.068 1269 D CA 0.072 54.106 54.000 0.057 0.000 0.830 1269 D CB 1.562 42.393 40.800 0.051 0.000 1.109 1269 D HN 0.584 nan 8.370 nan 0.000 0.496 1270 S N 2.248 117.967 115.700 0.032 0.000 2.537 1270 S HA -0.102 4.368 4.470 0.000 0.000 0.240 1270 S C 0.785 175.399 174.600 0.022 0.000 0.981 1270 S CA 0.594 58.809 58.200 0.025 0.000 0.948 1270 S CB -0.034 63.177 63.200 0.019 0.000 0.759 1270 S HN 0.273 nan 8.310 nan 0.000 0.531 1271 K N 0.875 121.288 120.400 0.022 0.000 2.512 1271 K HA 0.550 4.870 4.320 0.000 0.000 0.272 1271 K C 1.113 177.724 176.600 0.019 0.000 1.033 1271 K CA 0.253 56.550 56.287 0.016 0.000 1.096 1271 K CB -0.667 31.839 32.500 0.011 0.000 1.498 1271 K HN 0.164 nan 8.250 nan 0.000 0.629 1272 T N -3.070 111.491 114.554 0.012 0.000 7.879 1272 T HA -0.242 4.108 4.350 0.000 0.000 0.329 1272 T C 0.767 175.477 174.700 0.017 0.000 1.790 1272 T CA 0.839 62.947 62.100 0.012 0.000 2.688 1272 T CB -2.340 66.536 68.868 0.013 0.000 2.624 1272 T HN 0.872 nan 8.240 nan 0.000 1.233 1273 V N -0.798 119.127 119.914 0.019 0.000 2.888 1273 V HA -0.152 3.968 4.120 0.000 0.000 0.152 1273 V C 0.950 177.060 176.094 0.026 0.000 0.471 1273 V CA 2.144 64.457 62.300 0.021 0.000 1.184 1273 V CB -1.332 30.500 31.823 0.016 0.000 1.371 1273 V HN 1.660 nan 8.190 nan 0.000 1.055 1274 G N -1.216 107.603 108.800 0.032 0.000 2.820 1274 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 1274 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 1274 G C -0.862 174.070 174.900 0.053 0.000 1.323 1274 G CA 0.069 45.192 45.100 0.039 0.000 1.055 1274 G HN 0.519 nan 8.290 nan 0.000 0.520 1275 Q N -1.783 118.055 119.800 0.063 0.000 2.892 1275 Q HA 0.298 4.638 4.340 0.000 0.000 0.307 1275 Q C -1.600 174.465 176.000 0.108 0.000 1.039 1275 Q CA -0.873 54.986 55.803 0.092 0.000 0.792 1275 Q CB 2.225 31.021 28.738 0.096 0.000 1.504 1275 Q HN 0.463 nan 8.270 nan 0.000 0.487 1276 Y N 1.501 121.783 120.300 -0.030 0.000 2.402 1276 Y HA 0.108 4.658 4.550 0.000 0.000 0.333 1276 Y C -0.392 175.407 175.900 -0.168 0.000 1.076 1276 Y CA 0.513 58.536 58.100 -0.130 0.000 1.299 1276 Y CB 0.617 38.913 38.460 -0.274 0.000 1.197 1276 Y HN 0.402 nan 8.280 nan 0.000 0.517 1277 E N 4.912 124.750 120.200 -0.604 0.000 2.227 1277 E HA 0.170 4.520 4.350 0.000 0.000 0.282 1277 E C -1.500 174.639 176.600 -0.769 0.000 1.015 1277 E CA -0.491 55.638 56.400 -0.453 0.000 0.823 1277 E CB 0.878 30.487 29.700 -0.152 0.000 1.081 1277 E HN 0.519 nan 8.360 nan 0.000 0.396 1278 Y N 1.864 121.891 120.300 -0.456 0.000 2.342 1278 Y HA 0.398 4.948 4.550 0.000 0.000 0.334 1278 Y C -0.615 175.031 175.900 -0.423 0.000 1.067 1278 Y CA -0.391 57.559 58.100 -0.251 0.000 1.128 1278 Y CB 0.870 39.300 38.460 -0.051 0.000 1.200 1278 Y HN 0.434 nan 8.280 nan 0.000 0.464 1279 Y N 0.791 121.189 120.300 0.163 0.000 2.571 1279 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 1279 Y C -0.578 175.345 175.900 0.039 0.000 1.076 1279 Y CA -1.503 56.672 58.100 0.124 0.000 1.029 1279 Y CB 2.034 40.576 38.460 0.137 0.000 1.308 1279 Y HN 0.250 nan 8.280 nan 0.000 0.461 1280 K N 2.621 123.153 120.400 0.220 0.000 2.521 1280 K HA 0.476 4.796 4.320 0.000 0.000 0.248 1280 K C -1.382 175.203 176.600 -0.025 0.000 0.978 1280 K CA -0.447 55.873 56.287 0.056 0.000 0.947 1280 K CB 1.795 34.436 32.500 0.234 0.000 1.165 1280 K HN 0.425 nan 8.250 nan 0.000 0.445 1281 V N 4.274 123.968 119.914 -0.366 0.000 2.509 1281 V HA 0.365 4.485 4.120 0.000 0.000 0.284 1281 V C -0.729 175.061 176.094 -0.508 0.000 1.047 1281 V CA -0.432 61.563 62.300 -0.508 0.000 0.952 1281 V CB 0.467 31.750 31.823 -0.901 0.000 0.988 1281 V HN 0.466 nan 8.190 nan 0.000 0.469 1282 Y N 2.944 123.097 120.300 -0.246 0.000 2.512 1282 Y HA 0.557 5.107 4.550 0.000 0.000 0.348 1282 Y C 0.064 175.894 175.900 -0.116 0.000 0.990 1282 Y CA -1.049 56.955 58.100 -0.160 0.000 1.033 1282 Y CB 1.997 40.406 38.460 -0.086 0.000 1.259 1282 Y HN 0.564 nan 8.280 nan 0.000 0.461 1283 M N 4.910 124.538 119.600 0.047 0.000 2.108 1283 M HA 0.624 5.104 4.480 0.000 0.000 0.354 1283 M C -1.111 175.263 176.300 0.123 0.000 1.229 1283 M CA -0.535 54.808 55.300 0.072 0.000 1.081 1283 M CB 0.138 32.745 32.600 0.013 0.000 1.606 1283 M HN 0.604 nan 8.290 nan 0.000 0.467 1284 V N 1.320 121.328 119.914 0.158 0.000 3.158 1284 V HA 0.634 4.754 4.120 0.000 0.000 0.315 1284 V C -0.678 175.474 176.094 0.096 0.000 1.148 1284 V CA -1.033 61.328 62.300 0.101 0.000 1.042 1284 V CB 1.721 33.573 31.823 0.048 0.000 1.101 1284 V HN 0.797 nan 8.190 nan 0.000 0.448 1285 D N 0.398 120.798 120.400 -0.001 0.000 2.414 1285 D HA 0.128 4.768 4.640 0.000 0.000 0.242 1285 D C 1.162 177.320 176.300 -0.237 0.000 1.129 1285 D CA 0.517 54.478 54.000 -0.064 0.000 0.885 1285 D CB 1.315 42.072 40.800 -0.072 0.000 1.198 1285 D HN 0.799 nan 8.370 nan 0.000 0.437 1286 K N 2.186 122.370 120.400 -0.361 0.000 2.228 1286 K HA -0.272 4.048 4.320 0.000 0.000 0.205 1286 K C 1.001 177.269 176.600 -0.554 0.000 1.045 1286 K CA 1.903 57.679 56.287 -0.851 0.000 0.931 1286 K CB 0.084 32.332 32.500 -0.419 0.000 0.727 1286 K HN 0.543 nan 8.250 nan 0.000 0.458 1287 D N -0.416 119.809 120.400 -0.290 0.000 2.216 1287 D HA -0.068 4.572 4.640 0.000 0.000 0.208 1287 D C 1.657 177.861 176.300 -0.160 0.000 0.960 1287 D CA 0.811 54.697 54.000 -0.190 0.000 0.861 1287 D CB 0.215 40.942 40.800 -0.121 0.000 0.985 1287 D HN 0.268 nan 8.370 nan 0.000 0.493 1288 Q N 0.069 119.780 119.800 -0.149 0.000 2.170 1288 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 1288 Q C 2.171 178.113 176.000 -0.097 0.000 0.976 1288 Q CA 1.274 57.014 55.803 -0.105 0.000 0.858 1288 Q CB -0.123 28.563 28.738 -0.086 0.000 0.907 1288 Q HN 0.347 nan 8.270 nan 0.000 0.433 1289 A N 1.666 124.396 122.820 -0.149 0.000 1.873 1289 A HA -0.213 4.107 4.320 0.000 0.000 0.215 1289 A C 1.583 179.128 177.584 -0.064 0.000 1.186 1289 A CA 1.749 53.732 52.037 -0.090 0.000 0.616 1289 A CB -0.407 18.493 19.000 -0.167 0.000 0.823 1289 A HN 0.207 nan 8.150 nan 0.000 0.442 1290 D N -0.383 119.949 120.400 -0.114 0.000 2.117 1290 D HA -0.109 4.531 4.640 0.000 0.000 0.197 1290 D C 1.977 178.253 176.300 -0.039 0.000 0.987 1290 D CA 1.171 55.133 54.000 -0.063 0.000 0.829 1290 D CB -0.294 40.459 40.800 -0.078 0.000 0.961 1290 D HN 0.446 nan 8.370 nan 0.000 0.460 1291 R N -0.641 119.829 120.500 -0.051 0.000 2.313 1291 R HA 0.168 4.508 4.340 0.000 0.000 0.199 1291 R C 0.207 176.490 176.300 -0.028 0.000 0.958 1291 R CA -0.048 56.029 56.100 -0.037 0.000 1.047 1291 R CB -0.139 30.134 30.300 -0.045 0.000 0.955 1291 R HN 0.001 nan 8.270 nan 0.000 0.481 1292 c N 1.658 120.244 118.600 -0.022 0.000 3.268 1292 c HA -0.152 4.418 4.570 0.000 0.000 0.277 1292 c C 0.390 174.467 174.090 -0.022 0.000 1.259 1292 c CA 0.854 57.180 56.329 -0.006 0.000 2.353 1292 c CB -2.244 40.271 42.510 0.009 0.000 1.482 1292 c HN 0.523 nan 8.230 nan 0.000 0.513 1293 T N 0.665 115.192 114.554 -0.044 0.000 2.933 1293 T HA 0.672 5.022 4.350 0.000 0.000 0.305 1293 T C 0.633 175.266 174.700 -0.111 0.000 1.092 1293 T CA -0.763 61.295 62.100 -0.068 0.000 1.008 1293 T CB 0.654 69.485 68.868 -0.062 0.000 1.102 1293 T HN 0.190 nan 8.240 nan 0.000 0.469 1294 I N 1.942 122.412 120.570 -0.166 0.000 3.265 1294 I HA 0.196 4.366 4.170 0.000 0.000 0.282 1294 I C 1.142 177.130 176.117 -0.215 0.000 1.207 1294 I CA 0.302 61.430 61.300 -0.286 0.000 1.449 1294 I CB -0.616 37.086 38.000 -0.497 0.000 1.121 1294 I HN 0.656 nan 8.210 nan 0.000 0.442 1295 K N 3.178 123.492 120.400 -0.144 0.000 2.548 1295 K HA -0.116 4.204 4.320 0.000 0.000 0.277 1295 K C 0.142 176.689 176.600 -0.088 0.000 1.001 1295 K CA 0.720 56.946 56.287 -0.101 0.000 1.102 1295 K CB 0.105 32.561 32.500 -0.072 0.000 0.848 1295 K HN 0.168 nan 8.250 nan 0.000 0.487 1296 K N 1.560 121.917 120.400 -0.072 0.000 1.399 1296 K HA -0.223 4.097 4.320 0.000 0.000 0.763 1296 K C -0.921 175.648 176.600 -0.051 0.000 2.532 1296 K CA 0.426 56.682 56.287 -0.052 0.000 1.659 1296 K CB -0.274 32.200 32.500 -0.043 0.000 2.789 1296 K HN 0.761 nan 8.250 nan 0.000 0.162 1297 E N 1.476 121.657 120.200 -0.031 0.000 3.666 1297 E HA -0.245 4.105 4.350 0.000 0.000 0.292 1297 E C -0.052 176.539 176.600 -0.015 0.000 0.764 1297 E CA 1.440 57.830 56.400 -0.018 0.000 1.027 1297 E CB -0.520 29.172 29.700 -0.014 0.000 0.873 1297 E HN 0.489 nan 8.360 nan 0.000 0.551 1298 N N 0.046 118.751 118.700 0.009 0.000 3.277 1298 N HA 0.458 5.198 4.740 0.000 0.000 0.278 1298 N C -1.583 173.969 175.510 0.070 0.000 1.544 1298 N CA -0.847 52.228 53.050 0.042 0.000 0.869 1298 N CB 1.459 39.971 38.487 0.041 0.000 1.584 1298 N HN 0.195 nan 8.380 nan 0.000 0.564 1299 T N -3.268 111.341 114.554 0.091 0.000 3.050 1299 T HA 0.549 4.899 4.350 0.000 0.000 0.310 1299 T C -3.138 171.551 174.700 -0.018 0.000 0.978 1299 T CA -1.423 60.694 62.100 0.029 0.000 1.013 1299 T CB 1.265 70.123 68.868 -0.016 0.000 1.000 1299 T HN 0.329 nan 8.240 nan 0.000 0.447 1300 P HA 0.205 nan 4.420 nan 0.000 0.265 1300 P C 0.126 177.222 177.300 -0.340 0.000 1.187 1300 P CA -0.273 62.638 63.100 -0.315 0.000 0.766 1300 P CB 0.723 32.272 31.700 -0.252 0.000 0.820 1301 L N 1.557 122.507 121.223 -0.455 0.000 2.738 1301 L HA 0.255 4.595 4.340 0.000 0.000 0.175 1301 L C -0.108 176.647 176.870 -0.192 0.000 1.125 1301 L CA 0.332 54.892 54.840 -0.467 0.000 0.857 1301 L CB -0.018 41.683 42.059 -0.597 0.000 1.300 1301 L HN 0.206 nan 8.230 nan 0.000 0.499 1302 L N 0.086 121.142 121.223 -0.279 0.000 2.410 1302 L HA 0.330 4.670 4.340 0.000 0.000 0.270 1302 L C -0.559 176.211 176.870 -0.168 0.000 0.983 1302 L CA -0.080 54.664 54.840 -0.159 0.000 0.822 1302 L CB 1.318 43.276 42.059 -0.168 0.000 1.285 1302 L HN -0.053 nan 8.230 nan 0.000 0.409 1303 N N 1.359 120.016 118.700 -0.072 0.000 3.234 1303 N HA 0.189 4.929 4.740 0.000 0.000 0.272 1303 N C -0.885 174.665 175.510 0.066 0.000 1.254 1303 N CA -0.324 52.711 53.050 -0.024 0.000 1.087 1303 N CB 0.226 38.704 38.487 -0.016 0.000 1.356 1303 N HN 0.618 nan 8.380 nan 0.000 0.511 1304 c N 2.449 121.111 118.600 0.103 0.000 2.551 1304 c HA 0.457 5.027 4.570 0.000 0.000 0.378 1304 c C 1.259 175.547 174.090 0.330 0.000 1.101 1304 c CA -0.445 56.011 56.329 0.211 0.000 1.360 1304 c CB -2.045 40.590 42.510 0.209 0.000 1.895 1304 c HN 0.714 nan 8.230 nan 0.000 0.540 1305 A N 3.070 126.079 122.820 0.316 0.000 2.524 1305 A HA 0.320 4.640 4.320 0.000 0.000 0.267 1305 A C 0.323 178.000 177.584 0.155 0.000 0.881 1305 A CA -0.377 51.893 52.037 0.389 0.000 1.077 1305 A CB 0.155 19.363 19.000 0.347 0.000 1.220 1305 A HN 0.755 nan 8.150 nan 0.000 0.488 1306 R N 0.541 121.034 120.500 -0.011 0.000 2.402 1306 R HA 0.284 4.624 4.340 0.000 0.000 0.290 1306 R C -2.376 173.581 176.300 -0.571 0.000 1.321 1306 R CA -1.706 54.288 56.100 -0.176 0.000 1.283 1306 R CB 1.166 31.429 30.300 -0.062 0.000 1.111 1306 R HN 0.076 nan 8.270 nan 0.000 0.578 1307 P HA -0.217 nan 4.420 nan 0.000 0.216 1307 P C -0.036 176.915 177.300 -0.583 0.000 1.167 1307 P CA 1.368 63.712 63.100 -1.260 0.000 0.914 1307 P CB 0.250 31.572 31.700 -0.630 0.000 0.793 1308 D N -0.267 119.955 120.400 -0.297 0.000 3.134 1308 D HA 0.097 4.737 4.640 0.000 0.000 0.248 1308 D C 0.298 176.543 176.300 -0.090 0.000 1.273 1308 D CA 0.435 54.350 54.000 -0.141 0.000 0.904 1308 D CB -0.212 40.534 40.800 -0.090 0.000 1.089 1308 D HN 0.268 nan 8.370 nan 0.000 0.478 1309 Q N 1.118 120.867 119.800 -0.085 0.000 2.593 1309 Q HA 0.035 4.375 4.340 0.000 0.000 0.242 1309 Q C -1.909 174.105 176.000 0.024 0.000 0.944 1309 Q CA -0.637 55.151 55.803 -0.025 0.000 1.041 1309 Q CB 1.438 30.154 28.738 -0.036 0.000 1.588 1309 Q HN -0.093 nan 8.270 nan 0.000 0.464 1310 D N 2.163 122.597 120.400 0.055 0.000 2.414 1310 D HA 0.248 4.888 4.640 0.000 0.000 0.242 1310 D C -0.468 175.868 176.300 0.060 0.000 1.129 1310 D CA 0.322 54.374 54.000 0.086 0.000 0.885 1310 D CB 1.404 42.250 40.800 0.077 0.000 1.198 1310 D HN 0.240 nan 8.370 nan 0.000 0.437 1311 V N 2.975 122.936 119.914 0.079 0.000 2.444 1311 V HA 0.392 4.512 4.120 0.000 0.000 0.294 1311 V C 0.176 176.288 176.094 0.030 0.000 1.022 1311 V CA -0.661 61.671 62.300 0.053 0.000 0.850 1311 V CB 1.658 33.530 31.823 0.081 0.000 0.992 1311 V HN 0.554 nan 8.190 nan 0.000 0.426 1312 K N 3.716 124.120 120.400 0.006 0.000 2.509 1312 K HA 0.729 5.049 4.320 0.000 0.000 0.266 1312 K C -1.821 174.794 176.600 0.024 0.000 0.987 1312 K CA -0.823 55.465 56.287 0.003 0.000 0.868 1312 K CB 2.808 35.284 32.500 -0.040 0.000 1.421 1312 K HN 0.382 nan 8.250 nan 0.000 0.444 1313 F N 0.977 120.872 119.950 -0.091 0.000 2.493 1313 F HA 0.345 4.872 4.527 0.000 0.000 0.329 1313 F C -0.983 174.760 175.800 -0.095 0.000 1.126 1313 F CA -0.379 57.564 58.000 -0.094 0.000 0.937 1313 F CB 2.407 41.341 39.000 -0.110 0.000 1.146 1313 F HN 0.547 nan 8.300 nan 0.000 0.442 1314 T N 7.569 121.903 114.554 -0.367 0.000 2.910 1314 T HA 0.430 4.780 4.350 0.000 0.000 0.323 1314 T C 0.329 174.933 174.700 -0.160 0.000 1.091 1314 T CA -0.248 61.739 62.100 -0.189 0.000 0.960 1314 T CB -0.265 68.483 68.868 -0.200 0.000 1.024 1314 T HN 0.344 nan 8.240 nan 0.000 0.509 1315 I N 2.934 123.507 120.570 0.004 0.000 2.696 1315 I HA 0.308 4.478 4.170 0.000 0.000 0.284 1315 I C 0.522 176.449 176.117 -0.316 0.000 1.129 1315 I CA -0.352 60.861 61.300 -0.144 0.000 1.410 1315 I CB 0.718 38.449 38.000 -0.449 0.000 1.399 1315 I HN 0.275 nan 8.210 nan 0.000 0.579 1316 K N 6.386 126.557 120.400 -0.382 0.000 2.664 1316 K HA 0.327 4.647 4.320 0.000 0.000 0.234 1316 K C -1.312 175.085 176.600 -0.339 0.000 0.980 1316 K CA -0.333 55.798 56.287 -0.260 0.000 0.996 1316 K CB 0.198 32.619 32.500 -0.133 0.000 1.190 1316 K HN 0.242 nan 8.250 nan 0.000 0.479 1317 F N 4.730 124.512 119.950 -0.280 0.000 2.662 1317 F HA 0.127 4.654 4.527 0.000 0.000 0.343 1317 F C 0.930 176.678 175.800 -0.088 0.000 1.302 1317 F CA 0.238 58.033 58.000 -0.342 0.000 1.142 1317 F CB -0.002 38.758 39.000 -0.399 0.000 1.524 1317 F HN 0.459 nan 8.300 nan 0.000 0.668 1318 Q N 0.566 120.435 119.800 0.115 0.000 2.359 1318 Q HA 0.463 4.803 4.340 0.000 0.000 0.275 1318 Q C -0.082 176.002 176.000 0.140 0.000 1.082 1318 Q CA -0.890 54.948 55.803 0.058 0.000 0.849 1318 Q CB 1.748 30.419 28.738 -0.113 0.000 1.377 1318 Q HN 0.513 nan 8.270 nan 0.000 0.452 1319 E N 0.188 120.485 120.200 0.161 0.000 2.276 1319 E HA 0.109 4.459 4.350 0.000 0.000 0.193 1319 E C -0.521 176.257 176.600 0.297 0.000 0.983 1319 E CA 0.344 56.895 56.400 0.253 0.000 0.861 1319 E CB 0.316 30.198 29.700 0.303 0.000 0.817 1319 E HN 0.533 nan 8.360 nan 0.000 0.485 1320 F N 0.332 120.323 119.950 0.068 0.000 2.579 1320 F HA 0.450 4.977 4.527 0.000 0.000 0.325 1320 F C -0.552 175.274 175.800 0.044 0.000 1.162 1320 F CA -1.896 56.133 58.000 0.048 0.000 0.946 1320 F CB 0.867 39.889 39.000 0.037 0.000 1.211 1320 F HN -0.280 nan 8.300 nan 0.000 0.447 1321 S N 3.535 119.201 115.700 -0.057 0.000 2.475 1321 S HA 0.455 4.925 4.470 0.000 0.000 0.281 1321 S C -1.687 172.889 174.600 -0.039 0.000 1.198 1321 S CA -1.127 57.004 58.200 -0.116 0.000 1.063 1321 S CB 1.198 64.378 63.200 -0.032 0.000 0.972 1321 S HN 0.663 nan 8.310 nan 0.000 0.486 1322 P HA -0.030 nan 4.420 nan 0.000 0.239 1322 P C -0.305 176.984 177.300 -0.018 0.000 1.184 1322 P CA 0.409 63.507 63.100 -0.003 0.000 0.760 1322 P CB -0.324 31.364 31.700 -0.020 0.000 0.884 1323 N N 0.416 119.103 118.700 -0.021 0.000 2.437 1323 N HA 0.149 4.889 4.740 0.000 0.000 0.259 1323 N C 1.192 176.699 175.510 -0.005 0.000 0.983 1323 N CA -0.490 52.551 53.050 -0.016 0.000 0.937 1323 N CB 0.985 39.477 38.487 0.009 0.000 1.122 1323 N HN -0.155 nan 8.380 nan 0.000 0.499 1324 L N 3.605 124.775 121.223 -0.088 0.000 2.042 1324 L HA -0.073 4.267 4.340 0.000 0.000 0.210 1324 L C 0.274 177.169 176.870 0.043 0.000 1.076 1324 L CA 1.152 55.911 54.840 -0.134 0.000 0.749 1324 L CB 0.033 41.844 42.059 -0.414 0.000 0.893 1324 L HN 0.761 nan 8.230 nan 0.000 0.432 1325 W N 0.932 122.235 121.300 0.006 0.000 2.564 1325 W HA 0.451 5.111 4.660 0.000 0.000 0.414 1325 W C 0.459 176.987 176.519 0.015 0.000 0.700 1325 W CA -0.554 56.797 57.345 0.010 0.000 2.430 1325 W CB -0.834 28.630 29.460 0.007 0.000 1.529 1325 W HN 0.015 nan 8.180 nan 0.000 0.795 1326 G N 0.027 108.949 108.800 0.203 0.000 2.788 1326 G HA2 0.790 4.750 3.960 0.000 0.000 0.293 1326 G HA3 0.790 4.750 3.960 0.000 0.000 0.293 1326 G C -1.297 173.668 174.900 0.108 0.000 1.305 1326 G CA -0.833 44.348 45.100 0.135 0.000 1.005 1326 G HN -0.024 nan 8.290 nan 0.000 0.496 1327 L N -0.328 120.957 121.223 0.104 0.000 2.334 1327 L HA 0.619 4.959 4.340 0.000 0.000 0.272 1327 L C -0.153 176.711 176.870 -0.009 0.000 1.020 1327 L CA -0.715 54.136 54.840 0.018 0.000 0.812 1327 L CB 1.988 44.073 42.059 0.043 0.000 1.264 1327 L HN 0.469 nan 8.230 nan 0.000 0.439 1328 E N 1.032 121.119 120.200 -0.189 0.000 2.288 1328 E HA 0.614 4.964 4.350 0.000 0.000 0.268 1328 E C -1.739 174.620 176.600 -0.402 0.000 0.885 1328 E CA -0.584 55.756 56.400 -0.100 0.000 0.767 1328 E CB 2.630 32.327 29.700 -0.007 0.000 1.220 1328 E HN 0.207 nan 8.360 nan 0.000 0.427 1329 F N 1.258 121.168 119.950 -0.067 0.000 2.565 1329 F HA 0.275 4.802 4.527 0.000 0.000 0.313 1329 F C -0.303 175.550 175.800 0.088 0.000 1.091 1329 F CA -0.862 57.067 58.000 -0.118 0.000 0.915 1329 F CB 1.928 40.778 39.000 -0.250 0.000 1.208 1329 F HN 0.264 nan 8.300 nan 0.000 0.453 1330 Q N 1.608 121.626 119.800 0.362 0.000 2.337 1330 Q HA 0.461 4.801 4.340 0.000 0.000 0.266 1330 Q C -0.847 175.329 176.000 0.293 0.000 1.023 1330 Q CA -1.290 54.684 55.803 0.286 0.000 0.829 1330 Q CB 2.698 31.572 28.738 0.226 0.000 1.306 1330 Q HN 0.601 nan 8.270 nan 0.000 0.449 1331 K N 1.821 122.347 120.400 0.209 0.000 2.527 1331 K HA -0.144 4.176 4.320 0.000 0.000 0.278 1331 K C -0.446 176.247 176.600 0.155 0.000 0.981 1331 K CA 1.027 57.415 56.287 0.168 0.000 1.009 1331 K CB 0.116 32.687 32.500 0.118 0.000 0.895 1331 K HN 0.919 nan 8.250 nan 0.000 0.493 1332 N N 0.430 119.214 118.700 0.141 0.000 2.984 1332 N HA -0.147 4.593 4.740 0.000 0.000 0.227 1332 N C -1.529 174.050 175.510 0.115 0.000 0.903 1332 N CA 1.158 54.276 53.050 0.113 0.000 0.995 1332 N CB -0.430 38.109 38.487 0.087 0.000 1.065 1332 N HN 0.489 nan 8.380 nan 0.000 0.585 1333 K N 1.055 121.560 120.400 0.175 0.000 2.203 1333 K HA 0.358 4.678 4.320 0.000 0.000 0.251 1333 K C -0.705 175.942 176.600 0.079 0.000 0.944 1333 K CA -0.530 55.810 56.287 0.089 0.000 0.829 1333 K CB 1.116 33.630 32.500 0.022 0.000 1.125 1333 K HN 0.043 nan 8.250 nan 0.000 0.430 1334 D N 1.612 121.949 120.400 -0.105 0.000 2.255 1334 D HA 0.283 4.923 4.640 0.000 0.000 0.249 1334 D C -0.371 175.680 176.300 -0.416 0.000 1.078 1334 D CA 0.133 54.036 54.000 -0.160 0.000 0.896 1334 D CB 0.635 41.328 40.800 -0.179 0.000 1.194 1334 D HN 0.234 nan 8.370 nan 0.000 0.429 1335 Y N 0.292 120.466 120.300 -0.209 0.000 2.512 1335 Y HA 0.383 4.933 4.550 0.000 0.000 0.348 1335 Y C -0.611 175.084 175.900 -0.343 0.000 0.990 1335 Y CA -0.987 57.087 58.100 -0.043 0.000 1.033 1335 Y CB 1.385 39.991 38.460 0.242 0.000 1.259 1335 Y HN 0.209 nan 8.280 nan 0.000 0.461 1336 Y N 2.256 122.688 120.300 0.219 0.000 2.446 1336 Y HA 0.738 5.288 4.550 0.000 0.000 0.345 1336 Y C -0.540 175.456 175.900 0.160 0.000 0.984 1336 Y CA -1.445 56.753 58.100 0.163 0.000 1.058 1336 Y CB 1.680 40.197 38.460 0.096 0.000 1.220 1336 Y HN 0.327 nan 8.280 nan 0.000 0.455 1337 I N 5.211 125.951 120.570 0.283 0.000 2.478 1337 I HA 0.566 4.736 4.170 0.000 0.000 0.287 1337 I C -0.710 175.584 176.117 0.295 0.000 1.042 1337 I CA -0.673 60.753 61.300 0.211 0.000 1.067 1337 I CB 1.542 39.640 38.000 0.163 0.000 1.233 1337 I HN 0.614 nan 8.210 nan 0.000 0.431 1338 I N 1.754 122.461 120.570 0.228 0.000 3.279 1338 I HA 0.786 4.956 4.170 0.000 0.000 0.315 1338 I C -1.079 175.187 176.117 0.248 0.000 1.225 1338 I CA -0.643 60.859 61.300 0.337 0.000 0.947 1338 I CB 2.470 40.610 38.000 0.234 0.000 1.293 1338 I HN 0.458 nan 8.210 nan 0.000 0.468 1339 S N -0.111 115.821 115.700 0.387 0.000 2.546 1339 S HA 0.624 5.094 4.470 0.000 0.000 0.274 1339 S C -0.154 174.617 174.600 0.285 0.000 1.121 1339 S CA 0.181 58.598 58.200 0.362 0.000 0.887 1339 S CB 1.745 65.298 63.200 0.587 0.000 1.094 1339 S HN 0.965 nan 8.310 nan 0.000 0.474 1340 T N 0.091 114.772 114.554 0.212 0.000 3.252 1340 T HA 0.403 4.753 4.350 0.000 0.000 0.286 1340 T C 0.171 174.949 174.700 0.130 0.000 1.013 1340 T CA -0.345 61.832 62.100 0.128 0.000 0.914 1340 T CB -0.049 68.843 68.868 0.040 0.000 1.131 1340 T HN 0.317 nan 8.240 nan 0.000 0.529 1341 S N 1.821 117.646 115.700 0.208 0.000 2.652 1341 S HA 0.376 4.846 4.470 0.000 0.000 0.270 1341 S C 0.942 175.589 174.600 0.078 0.000 1.243 1341 S CA -0.903 57.374 58.200 0.128 0.000 0.999 1341 S CB 0.853 64.133 63.200 0.134 0.000 0.973 1341 S HN 0.352 nan 8.310 nan 0.000 0.544 1342 N N 0.477 119.172 118.700 -0.008 0.000 2.405 1342 N HA 0.109 4.849 4.740 0.000 0.000 0.175 1342 N C 1.292 176.743 175.510 -0.097 0.000 1.051 1342 N CA 0.865 53.902 53.050 -0.022 0.000 0.899 1342 N CB 0.353 38.825 38.487 -0.024 0.000 1.000 1342 N HN 0.918 nan 8.380 nan 0.000 0.451 1343 G N 0.504 109.146 108.800 -0.263 0.000 2.195 1343 G HA2 -0.260 3.700 3.960 0.000 0.000 0.224 1343 G HA3 -0.260 3.700 3.960 0.000 0.000 0.224 1343 G C 0.101 174.904 174.900 -0.162 0.000 0.990 1343 G CA 0.356 45.166 45.100 -0.484 0.000 0.639 1343 G HN 0.507 nan 8.290 nan 0.000 0.514 1344 S N 0.801 116.458 115.700 -0.072 0.000 2.578 1344 S HA 0.689 5.159 4.470 0.000 0.000 0.283 1344 S C 1.418 175.966 174.600 -0.087 0.000 1.195 1344 S CA -0.172 58.023 58.200 -0.008 0.000 1.050 1344 S CB 2.113 65.294 63.200 -0.032 0.000 1.012 1344 S HN 0.842 nan 8.310 nan 0.000 0.511 1345 L N 1.014 122.073 121.223 -0.273 0.000 2.079 1345 L HA -0.087 4.253 4.340 0.000 0.000 0.210 1345 L C 1.935 178.592 176.870 -0.355 0.000 1.081 1345 L CA 2.360 56.739 54.840 -0.768 0.000 0.752 1345 L CB -1.169 40.294 42.059 -0.994 0.000 0.896 1345 L HN 1.076 nan 8.230 nan 0.000 0.433 1346 E N -0.945 119.134 120.200 -0.201 0.000 2.511 1346 E HA -0.040 4.310 4.350 0.000 0.000 0.196 1346 E C 1.577 178.128 176.600 -0.081 0.000 1.066 1346 E CA 0.608 56.935 56.400 -0.121 0.000 0.871 1346 E CB 0.019 29.669 29.700 -0.083 0.000 0.863 1346 E HN 0.576 nan 8.360 nan 0.000 0.520 1347 G N 0.029 108.782 108.800 -0.078 0.000 3.228 1347 G HA2 -0.023 3.937 3.960 0.000 0.000 0.245 1347 G HA3 -0.023 3.937 3.960 0.000 0.000 0.245 1347 G C 1.029 175.918 174.900 -0.019 0.000 1.051 1347 G CA -0.215 44.861 45.100 -0.040 0.000 0.809 1347 G HN 0.214 nan 8.290 nan 0.000 0.531 1348 L N 0.983 122.186 121.223 -0.034 0.000 1.997 1348 L HA -0.103 4.237 4.340 0.000 0.000 0.216 1348 L C 1.363 178.272 176.870 0.064 0.000 1.074 1348 L CA 2.052 56.907 54.840 0.025 0.000 0.763 1348 L CB -0.106 41.964 42.059 0.017 0.000 0.890 1348 L HN 0.065 nan 8.230 nan 0.000 0.434 1349 D N -0.229 120.194 120.400 0.038 0.000 2.323 1349 D HA 0.015 4.655 4.640 0.000 0.000 0.239 1349 D C 0.067 176.387 176.300 0.033 0.000 1.129 1349 D CA 0.007 54.039 54.000 0.053 0.000 0.865 1349 D CB -0.411 40.409 40.800 0.033 0.000 0.913 1349 D HN 0.435 nan 8.370 nan 0.000 0.517 1350 N N 1.104 119.820 118.700 0.028 0.000 2.453 1350 N HA 0.015 4.755 4.740 0.000 0.000 0.253 1350 N C 1.050 176.560 175.510 0.000 0.000 1.252 1350 N CA 0.276 53.332 53.050 0.010 0.000 0.917 1350 N CB 0.647 39.141 38.487 0.012 0.000 1.117 1350 N HN 0.241 nan 8.380 nan 0.000 0.442 1351 Q N -1.019 118.764 119.800 -0.029 0.000 2.089 1351 Q HA 0.270 4.610 4.340 0.000 0.000 0.248 1351 Q C -1.147 174.817 176.000 -0.060 0.000 0.828 1351 Q CA -0.483 55.277 55.803 -0.073 0.000 1.102 1351 Q CB 0.093 28.765 28.738 -0.110 0.000 1.221 1351 Q HN 0.443 nan 8.270 nan 0.000 0.455 1352 E N -0.108 120.075 120.200 -0.029 0.000 2.274 1352 E HA 0.597 4.947 4.350 0.000 0.000 0.269 1352 E C 0.407 177.005 176.600 -0.004 0.000 0.891 1352 E CA -0.279 56.108 56.400 -0.022 0.000 0.784 1352 E CB 1.372 31.058 29.700 -0.023 0.000 1.225 1352 E HN 0.236 nan 8.360 nan 0.000 0.412 1353 G N 2.805 111.605 108.800 0.000 0.000 2.846 1353 G HA2 -0.056 3.904 3.960 0.000 0.000 0.317 1353 G HA3 -0.056 3.904 3.960 0.000 0.000 0.317 1353 G C 0.994 175.911 174.900 0.029 0.000 1.210 1353 G CA 1.082 46.188 45.100 0.011 0.000 0.972 1353 G HN 1.797 nan 8.290 nan 0.000 0.567 1354 G N -1.588 107.230 108.800 0.030 0.000 2.578 1354 G HA2 -0.032 3.928 3.960 0.000 0.000 0.284 1354 G HA3 -0.032 3.928 3.960 0.000 0.000 0.284 1354 G C 1.254 176.187 174.900 0.054 0.000 1.283 1354 G CA 1.996 47.125 45.100 0.048 0.000 0.944 1354 G HN 1.941 nan 8.290 nan 0.000 0.558 1355 V N 0.412 120.380 119.914 0.092 0.000 2.828 1355 V HA -0.219 3.901 4.120 0.000 0.000 0.260 1355 V C 2.980 179.077 176.094 0.006 0.000 1.101 1355 V CA 2.867 65.207 62.300 0.067 0.000 1.123 1355 V CB -0.917 31.021 31.823 0.191 0.000 0.704 1355 V HN 1.022 nan 8.190 nan 0.000 0.493 1356 c N 0.774 119.405 118.600 0.052 0.000 2.432 1356 c HA -0.185 4.385 4.570 0.000 0.000 0.277 1356 c C 2.714 176.808 174.090 0.006 0.000 1.249 1356 c CA 1.762 58.112 56.329 0.036 0.000 1.725 1356 c CB -0.843 41.709 42.510 0.070 0.000 2.028 1356 c HN 0.807 nan 8.230 nan 0.000 0.477 1357 Q N -1.359 118.449 119.800 0.012 0.000 2.319 1357 Q HA 0.097 4.437 4.340 0.000 0.000 0.209 1357 Q C 1.514 177.513 176.000 -0.001 0.000 0.884 1357 Q CA 1.064 56.870 55.803 0.005 0.000 0.938 1357 Q CB -0.241 28.502 28.738 0.008 0.000 1.098 1357 Q HN 0.508 nan 8.270 nan 0.000 0.517 1358 T N 1.001 115.554 114.554 -0.003 0.000 2.781 1358 T HA 0.081 4.431 4.350 0.000 0.000 0.252 1358 T C 1.327 176.016 174.700 -0.019 0.000 1.039 1358 T CA 0.673 62.771 62.100 -0.005 0.000 1.147 1358 T CB 0.145 69.015 68.868 0.003 0.000 0.865 1358 T HN 0.208 nan 8.240 nan 0.000 0.423 1359 R N 0.919 121.392 120.500 -0.045 0.000 2.507 1359 R HA 0.589 4.929 4.340 0.000 0.000 0.298 1359 R C 1.052 177.286 176.300 -0.109 0.000 0.999 1359 R CA 0.315 56.370 56.100 -0.075 0.000 1.082 1359 R CB -0.559 29.674 30.300 -0.112 0.000 1.246 1359 R HN 0.364 nan 8.270 nan 0.000 0.553 1360 A N 1.137 123.911 122.820 -0.076 0.000 2.790 1360 A HA -0.241 4.079 4.320 0.000 0.000 0.277 1360 A C 0.554 178.042 177.584 -0.160 0.000 1.435 1360 A CA 1.110 53.114 52.037 -0.055 0.000 0.877 1360 A CB -1.939 17.064 19.000 0.005 0.000 1.007 1360 A HN 0.388 nan 8.150 nan 0.000 0.613 1361 M N 0.039 119.406 119.600 -0.388 0.000 2.538 1361 M HA 0.261 4.741 4.480 0.000 0.000 0.327 1361 M C 0.502 176.466 176.300 -0.560 0.000 1.545 1361 M CA 1.092 55.794 55.300 -0.997 0.000 1.380 1361 M CB -0.272 31.537 32.600 -1.318 0.000 1.657 1361 M HN 0.532 nan 8.290 nan 0.000 0.459 1362 K N 2.778 123.054 120.400 -0.208 0.000 2.575 1362 K HA 0.752 5.072 4.320 0.000 0.000 0.279 1362 K C -1.579 175.248 176.600 0.379 0.000 0.969 1362 K CA -0.915 55.489 56.287 0.196 0.000 0.868 1362 K CB 1.853 34.465 32.500 0.186 0.000 1.457 1362 K HN 0.442 nan 8.250 nan 0.000 0.426 1363 I N 1.916 122.717 120.570 0.385 0.000 2.509 1363 I HA 0.369 4.539 4.170 0.000 0.000 0.293 1363 I C -0.911 175.286 176.117 0.133 0.000 1.020 1363 I CA -1.141 60.326 61.300 0.278 0.000 1.088 1363 I CB 2.052 40.241 38.000 0.314 0.000 1.267 1363 I HN 0.483 nan 8.210 nan 0.000 0.430 1364 L N 7.018 128.243 121.223 0.003 0.000 2.324 1364 L HA 0.522 4.862 4.340 0.000 0.000 0.274 1364 L C -0.878 175.868 176.870 -0.207 0.000 1.012 1364 L CA -0.484 54.240 54.840 -0.194 0.000 0.859 1364 L CB 0.774 42.733 42.059 -0.167 0.000 1.224 1364 L HN 0.660 nan 8.230 nan 0.000 0.429 1365 M N 5.305 124.824 119.600 -0.136 0.000 2.094 1365 M HA 0.279 4.759 4.480 0.000 0.000 0.348 1365 M C -0.235 176.027 176.300 -0.063 0.000 1.267 1365 M CA -0.034 55.226 55.300 -0.067 0.000 1.125 1365 M CB 0.659 33.339 32.600 0.133 0.000 1.527 1365 M HN 0.347 nan 8.290 nan 0.000 0.447 1366 K N 3.461 123.745 120.400 -0.192 0.000 2.184 1366 K HA 0.316 4.636 4.320 0.000 0.000 0.259 1366 K C -0.746 175.850 176.600 -0.006 0.000 1.119 1366 K CA -0.328 55.899 56.287 -0.101 0.000 0.991 1366 K CB 0.474 32.850 32.500 -0.207 0.000 1.522 1366 K HN 0.469 nan 8.250 nan 0.000 0.405 1367 V N 2.605 122.572 119.914 0.089 0.000 2.450 1367 V HA 0.282 4.402 4.120 0.000 0.000 0.281 1367 V C 0.929 177.080 176.094 0.094 0.000 1.019 1367 V CA 0.342 62.681 62.300 0.064 0.000 1.062 1367 V CB 0.096 32.053 31.823 0.225 0.000 0.979 1367 V HN 1.032 nan 8.190 nan 0.000 0.477 1368 G N 0.000 108.829 108.800 0.048 0.000 5.446 1368 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1368 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1368 G CA 0.000 45.138 45.100 0.062 0.000 0.502 1368 G HN 0.000 nan 8.290 nan 0.000 0.925