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 1by4_1_B DATA FIRST_RESID 1228 DATA SEQUENCE GSFTKHICAI CGDRSSGKHY GVYSCEGCKG FFKRTVRKDL TYTCRDNKDC DATA SEQUENCE LIDKRQRNRC QYCRYQKCLA MGMKREAVQE ER 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 1228 G HA2 0.000 nan 3.960 nan 0.000 0.244 1228 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1228 G C 0.000 174.909 174.900 0.015 0.000 0.946 1228 G CA 0.000 45.105 45.100 0.008 0.000 0.502 1229 S N -0.957 114.763 115.700 0.032 0.000 6.561 1229 S HA 0.087 4.557 4.470 -0.000 0.000 0.088 1229 S C 1.212 175.845 174.600 0.055 0.000 1.257 1229 S CA 0.368 58.592 58.200 0.040 0.000 1.327 1229 S CB -0.890 62.353 63.200 0.072 0.000 1.856 1229 S HN 0.683 nan 8.310 nan 0.000 0.562 1230 F N 3.521 123.446 119.950 -0.041 0.000 2.214 1230 F HA -0.030 4.497 4.527 -0.000 0.000 0.302 1230 F C 1.026 176.793 175.800 -0.055 0.000 1.063 1230 F CA 1.478 59.454 58.000 -0.040 0.000 1.319 1230 F CB -0.184 38.797 39.000 -0.031 0.000 1.046 1230 F HN 0.145 nan 8.300 nan 0.000 0.505 1231 T N 0.012 114.571 114.554 0.008 0.000 2.845 1231 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 1231 T C 0.314 174.907 174.700 -0.178 0.000 0.980 1231 T CA -0.395 61.651 62.100 -0.089 0.000 1.071 1231 T CB 2.182 71.028 68.868 -0.037 0.000 0.941 1231 T HN 0.186 nan 8.240 nan 0.000 0.487 1232 K N 2.031 122.270 120.400 -0.269 0.000 2.954 1232 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 1232 K C -0.818 175.411 176.600 -0.619 0.000 1.929 1232 K CA -0.262 55.763 56.287 -0.435 0.000 1.134 1232 K CB 0.525 32.823 32.500 -0.335 0.000 2.612 1232 K HN 0.698 nan 8.250 nan 0.000 0.579 1233 H N -0.466 118.471 119.070 -0.223 0.000 2.834 1233 H HA 0.534 5.090 4.556 -0.000 0.000 0.369 1233 H C -1.012 174.163 175.328 -0.254 0.000 1.174 1233 H CA -1.052 54.777 56.048 -0.365 0.000 1.165 1233 H CB 1.827 31.252 29.762 -0.562 0.000 1.820 1233 H HN 0.075 nan 8.280 nan 0.000 0.558 1234 I N 1.189 121.685 120.570 -0.123 0.000 2.474 1234 I HA 0.089 4.259 4.170 -0.000 0.000 0.294 1234 I C 0.148 176.255 176.117 -0.016 0.000 1.005 1234 I CA -0.760 60.500 61.300 -0.066 0.000 1.113 1234 I CB 1.475 39.437 38.000 -0.063 0.000 1.289 1234 I HN 0.702 nan 8.210 nan 0.000 0.436 1235 C N 6.011 125.320 119.300 0.014 0.000 2.633 1235 C HA 0.301 4.760 4.460 -0.000 0.000 0.415 1235 C C 1.796 176.808 174.990 0.038 0.000 1.393 1235 C CA -0.086 58.961 59.018 0.049 0.000 1.700 1235 C CB -0.353 27.403 27.740 0.028 0.000 2.541 1235 C HN 0.934 nan 8.230 nan 0.000 0.603 1236 A N 4.869 127.727 122.820 0.064 0.000 2.121 1236 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 1236 A C 1.655 179.245 177.584 0.009 0.000 1.154 1236 A CA 1.466 53.528 52.037 0.041 0.000 0.679 1236 A CB -0.320 18.713 19.000 0.055 0.000 0.795 1236 A HN 0.918 nan 8.150 nan 0.000 0.458 1237 I N -1.058 119.515 120.570 0.004 0.000 2.385 1237 I HA -0.130 4.040 4.170 -0.000 0.000 0.244 1237 I C 2.258 178.362 176.117 -0.021 0.000 1.089 1237 I CA 1.320 62.613 61.300 -0.012 0.000 1.410 1237 I CB -0.114 37.883 38.000 -0.006 0.000 1.117 1237 I HN 0.540 nan 8.210 nan 0.000 0.429 1238 C N -0.719 118.568 119.300 -0.022 0.000 3.183 1238 C HA 0.716 5.176 4.460 -0.000 0.000 0.285 1238 C C 1.830 176.807 174.990 -0.022 0.000 1.313 1238 C CA -0.197 58.802 59.018 -0.032 0.000 1.711 1238 C CB -0.125 27.586 27.740 -0.048 0.000 2.135 1238 C HN 0.741 nan 8.230 nan 0.000 0.651 1239 G N 1.125 109.916 108.800 -0.014 0.000 2.268 1239 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.240 1239 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.240 1239 G C -0.020 174.870 174.900 -0.017 0.000 1.010 1239 G CA 0.609 45.701 45.100 -0.013 0.000 0.618 1239 G HN 0.653 nan 8.290 nan 0.000 0.516 1240 D N 0.482 120.871 120.400 -0.019 0.000 2.300 1240 D HA 0.303 4.943 4.640 -0.000 0.000 0.235 1240 D C 1.173 177.452 176.300 -0.036 0.000 1.338 1240 D CA 0.018 54.003 54.000 -0.024 0.000 0.903 1240 D CB 0.235 41.020 40.800 -0.025 0.000 1.180 1240 D HN 0.459 nan 8.370 nan 0.000 0.485 1241 R N -0.818 119.648 120.500 -0.056 0.000 2.637 1241 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 1241 R C -0.607 175.670 176.300 -0.039 0.000 1.089 1241 R CA -0.139 55.910 56.100 -0.086 0.000 1.177 1241 R CB 0.614 30.818 30.300 -0.160 0.000 1.091 1241 R HN 0.321 nan 8.270 nan 0.000 0.540 1242 S N -0.494 115.194 115.700 -0.021 0.000 2.562 1242 S HA 0.116 4.586 4.470 -0.000 0.000 0.274 1242 S C 0.233 174.913 174.600 0.134 0.000 1.160 1242 S CA -0.327 57.919 58.200 0.077 0.000 0.933 1242 S CB 1.446 64.720 63.200 0.123 0.000 1.100 1242 S HN 0.662 nan 8.310 nan 0.000 0.468 1243 S N 3.159 118.973 115.700 0.191 0.000 2.489 1243 S HA 0.527 4.997 4.470 -0.000 0.000 0.228 1243 S C 1.167 175.981 174.600 0.357 0.000 0.995 1243 S CA 0.665 58.988 58.200 0.205 0.000 0.934 1243 S CB -0.324 62.971 63.200 0.159 0.000 0.771 1243 S HN 1.755 nan 8.310 nan 0.000 0.522 1244 G N 0.268 109.271 108.800 0.338 0.000 2.392 1244 G HA2 0.324 4.284 3.960 -0.000 0.000 0.260 1244 G HA3 0.324 4.284 3.960 -0.000 0.000 0.260 1244 G C -1.914 173.005 174.900 0.033 0.000 1.226 1244 G CA -0.979 44.195 45.100 0.123 0.000 0.913 1244 G HN 0.149 nan 8.290 nan 0.000 0.483 1245 K N -0.462 119.743 120.400 -0.325 0.000 2.118 1245 K HA 0.629 4.948 4.320 -0.000 0.000 0.254 1245 K C 0.011 176.226 176.600 -0.642 0.000 0.961 1245 K CA -0.531 55.502 56.287 -0.423 0.000 0.876 1245 K CB 2.098 34.242 32.500 -0.593 0.000 1.077 1245 K HN 0.646 nan 8.250 nan 0.000 0.440 1246 H N -0.328 118.595 119.070 -0.245 0.000 2.179 1246 H HA 0.147 4.703 4.556 0.000 0.000 0.246 1246 H C -0.299 174.697 175.328 -0.553 0.000 0.904 1246 H CA 0.530 56.339 56.048 -0.398 0.000 1.113 1246 H CB 0.351 29.913 29.762 -0.334 0.000 1.396 1246 H HN 0.413 nan 8.280 nan 0.000 0.484 1247 Y N 0.476 120.765 120.300 -0.019 0.000 2.553 1247 Y HA 0.427 4.977 4.550 -0.000 0.000 0.369 1247 Y C 0.809 176.629 175.900 -0.134 0.000 0.964 1247 Y CA -0.143 57.930 58.100 -0.045 0.000 1.156 1247 Y CB 1.122 39.588 38.460 0.010 0.000 1.218 1247 Y HN 0.522 nan 8.280 nan 0.000 0.630 1248 G N 0.037 108.781 108.800 -0.093 0.000 2.136 1248 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 1248 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 1248 G C -0.596 174.186 174.900 -0.197 0.000 0.989 1248 G CA 0.270 45.286 45.100 -0.141 0.000 0.682 1248 G HN 0.606 nan 8.290 nan 0.000 0.522 1249 V N -0.687 119.099 119.914 -0.213 0.000 3.000 1249 V HA 0.623 4.743 4.120 -0.000 0.000 0.300 1249 V C -0.624 175.378 176.094 -0.153 0.000 1.251 1249 V CA -1.636 60.538 62.300 -0.210 0.000 0.972 1249 V CB 1.322 33.061 31.823 -0.140 0.000 1.065 1249 V HN 0.425 nan 8.190 nan 0.000 0.431 1250 Y N 4.071 124.316 120.300 -0.093 0.000 2.729 1250 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 1250 Y C 0.934 176.834 175.900 0.000 0.000 1.208 1250 Y CA 0.767 58.824 58.100 -0.071 0.000 1.521 1250 Y CB 0.407 38.815 38.460 -0.086 0.000 1.233 1250 Y HN 0.709 nan 8.280 nan 0.000 0.539 1251 S N 1.165 117.021 115.700 0.261 0.000 2.570 1251 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 1251 S C -0.679 173.976 174.600 0.092 0.000 1.149 1251 S CA -1.124 57.167 58.200 0.152 0.000 0.837 1251 S CB 0.872 64.138 63.200 0.109 0.000 1.124 1251 S HN 0.827 nan 8.310 nan 0.000 0.465 1252 C N 0.799 120.103 119.300 0.006 0.000 2.403 1252 C HA 0.567 5.027 4.460 -0.000 0.000 0.361 1252 C C 1.810 176.719 174.990 -0.134 0.000 1.274 1252 C CA -0.475 58.517 59.018 -0.044 0.000 2.433 1252 C CB -0.265 27.459 27.740 -0.026 0.000 2.323 1252 C HN 0.911 nan 8.230 nan 0.000 0.614 1253 E N 0.887 121.010 120.200 -0.130 0.000 2.204 1253 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 1253 E C 2.143 178.723 176.600 -0.035 0.000 0.990 1253 E CA 1.737 58.061 56.400 -0.127 0.000 0.821 1253 E CB -0.683 28.978 29.700 -0.065 0.000 0.750 1253 E HN 1.008 nan 8.360 nan 0.000 0.477 1254 G N 0.530 109.322 108.800 -0.013 0.000 2.394 1254 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 1254 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 1254 G C 1.830 176.784 174.900 0.090 0.000 1.176 1254 G CA 0.866 45.981 45.100 0.025 0.000 0.786 1254 G HN 0.321 nan 8.290 nan 0.000 0.533 1255 C N 0.184 119.532 119.300 0.079 0.000 2.464 1255 C HA 0.182 4.642 4.460 -0.000 0.000 0.278 1255 C C 2.619 177.786 174.990 0.295 0.000 1.375 1255 C CA 0.615 59.748 59.018 0.192 0.000 1.761 1255 C CB -0.414 27.394 27.740 0.112 0.000 1.944 1255 C HN 0.555 nan 8.230 nan 0.000 0.509 1256 K N 1.547 122.037 120.400 0.150 0.000 1.978 1256 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 1256 K C 2.144 178.966 176.600 0.370 0.000 1.049 1256 K CA 2.186 58.592 56.287 0.197 0.000 0.939 1256 K CB -0.753 31.620 32.500 -0.211 0.000 0.721 1256 K HN 0.449 nan 8.250 nan 0.000 0.441 1257 G N 0.356 109.296 108.800 0.233 0.000 2.448 1257 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 1257 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 1257 G C 1.374 176.438 174.900 0.273 0.000 1.127 1257 G CA 0.588 45.826 45.100 0.231 0.000 0.766 1257 G HN 0.482 nan 8.290 nan 0.000 0.552 1258 F N 0.334 120.382 119.950 0.163 0.000 2.113 1258 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 1258 F C 2.143 178.079 175.800 0.227 0.000 1.103 1258 F CA 1.300 59.396 58.000 0.160 0.000 1.248 1258 F CB -0.152 38.931 39.000 0.137 0.000 0.999 1258 F HN 0.119 nan 8.300 nan 0.000 0.475 1259 F N 1.753 121.749 119.950 0.076 0.000 2.134 1259 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 1259 F C 2.525 178.236 175.800 -0.149 0.000 1.097 1259 F CA 1.960 59.939 58.000 -0.034 0.000 1.264 1259 F CB -0.679 38.376 39.000 0.091 0.000 1.001 1259 F HN -0.089 nan 8.300 nan 0.000 0.479 1260 K N 0.604 120.988 120.400 -0.027 0.000 1.978 1260 K HA -0.227 4.092 4.320 -0.000 0.000 0.214 1260 K C 2.306 178.793 176.600 -0.188 0.000 1.049 1260 K CA 1.834 58.038 56.287 -0.139 0.000 0.939 1260 K CB -0.389 32.176 32.500 0.107 0.000 0.721 1260 K HN 0.235 nan 8.250 nan 0.000 0.441 1261 R N -0.149 120.287 120.500 -0.107 0.000 2.117 1261 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 1261 R C 2.356 178.532 176.300 -0.208 0.000 1.143 1261 R CA 2.003 58.037 56.100 -0.110 0.000 0.968 1261 R CB -0.422 29.862 30.300 -0.025 0.000 0.863 1261 R HN 0.365 nan 8.270 nan 0.000 0.444 1262 T N 0.404 114.754 114.554 -0.341 0.000 2.732 1262 T HA -0.055 4.294 4.350 -0.000 0.000 0.261 1262 T C 2.023 176.452 174.700 -0.452 0.000 1.040 1262 T CA 1.035 62.866 62.100 -0.448 0.000 1.145 1262 T CB -0.163 68.317 68.868 -0.647 0.000 0.866 1262 T HN -0.023 nan 8.240 nan 0.000 0.427 1263 V N 1.324 120.942 119.914 -0.495 0.000 2.237 1263 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 1263 V C 2.727 178.648 176.094 -0.288 0.000 1.046 1263 V CA 1.631 63.678 62.300 -0.421 0.000 1.007 1263 V CB -0.489 31.002 31.823 -0.553 0.000 0.638 1263 V HN 0.199 nan 8.190 nan 0.000 0.445 1264 R N 0.345 120.692 120.500 -0.255 0.000 2.154 1264 R HA -0.145 4.195 4.340 -0.000 0.000 0.248 1264 R C 1.819 178.028 176.300 -0.150 0.000 1.155 1264 R CA 1.364 57.364 56.100 -0.166 0.000 0.979 1264 R CB -0.210 30.013 30.300 -0.129 0.000 0.869 1264 R HN 0.289 nan 8.270 nan 0.000 0.452 1265 K N -0.285 120.004 120.400 -0.184 0.000 2.358 1265 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 1265 K C -0.106 176.376 176.600 -0.197 0.000 1.025 1265 K CA 0.135 56.322 56.287 -0.168 0.000 1.104 1265 K CB 0.226 32.631 32.500 -0.160 0.000 0.855 1265 K HN 0.089 nan 8.250 nan 0.000 0.531 1266 D N 0.882 121.143 120.400 -0.232 0.000 2.870 1266 D HA -0.198 4.442 4.640 -0.000 0.000 0.228 1266 D C -0.666 175.447 176.300 -0.310 0.000 1.147 1266 D CA 0.302 54.160 54.000 -0.235 0.000 0.757 1266 D CB -1.092 39.609 40.800 -0.164 0.000 1.091 1266 D HN 0.190 nan 8.370 nan 0.000 0.429 1267 L N 0.525 121.496 121.223 -0.420 0.000 2.490 1267 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 1267 L C 0.993 177.385 176.870 -0.796 0.000 1.201 1267 L CA 0.661 55.140 54.840 -0.602 0.000 0.869 1267 L CB 0.628 42.279 42.059 -0.681 0.000 1.123 1267 L HN -0.037 nan 8.230 nan 0.000 0.484 1268 T N 2.425 116.552 114.554 -0.712 0.000 2.807 1268 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 1268 T C -0.724 173.678 174.700 -0.497 0.000 0.993 1268 T CA -0.463 61.322 62.100 -0.525 0.000 0.970 1268 T CB 0.885 69.607 68.868 -0.243 0.000 0.950 1268 T HN 0.219 nan 8.240 nan 0.000 0.441 1269 Y N 0.452 120.777 120.300 0.041 0.000 2.621 1269 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 1269 Y C 0.700 176.671 175.900 0.118 0.000 1.074 1269 Y CA -1.105 57.068 58.100 0.122 0.000 1.149 1269 Y CB 2.208 40.801 38.460 0.221 0.000 1.302 1269 Y HN 0.457 nan 8.280 nan 0.000 0.501 1270 T N 0.475 115.177 114.554 0.246 0.000 2.971 1270 T HA 0.195 4.545 4.350 -0.000 0.000 0.304 1270 T C -1.472 173.214 174.700 -0.023 0.000 1.038 1270 T CA -0.619 61.456 62.100 -0.043 0.000 1.007 1270 T CB 1.216 70.056 68.868 -0.046 0.000 1.055 1270 T HN 0.787 nan 8.240 nan 0.000 0.451 1271 C N 4.338 123.480 119.300 -0.265 0.000 2.499 1271 C HA 0.416 4.876 4.460 -0.000 0.000 0.386 1271 C C 1.090 176.062 174.990 -0.030 0.000 1.293 1271 C CA -0.562 58.438 59.018 -0.030 0.000 1.884 1271 C CB -0.688 27.069 27.740 0.029 0.000 2.509 1271 C HN 0.789 nan 8.230 nan 0.000 0.566 1272 R N 4.306 124.821 120.500 0.025 0.000 2.694 1272 R HA 0.269 4.608 4.340 -0.000 0.000 0.334 1272 R C -0.083 176.229 176.300 0.020 0.000 1.143 1272 R CA -0.032 56.076 56.100 0.013 0.000 1.073 1272 R CB -0.186 30.125 30.300 0.020 0.000 1.366 1272 R HN 0.784 nan 8.270 nan 0.000 0.577 1273 D N -0.931 119.486 120.400 0.028 0.000 2.712 1273 D HA 0.099 4.738 4.640 -0.000 0.000 0.181 1273 D C -0.153 176.167 176.300 0.033 0.000 1.434 1273 D CA -0.056 53.963 54.000 0.031 0.000 1.446 1273 D CB 0.545 41.370 40.800 0.042 0.000 1.609 1273 D HN 0.052 nan 8.370 nan 0.000 0.340 1274 N N -0.647 118.086 118.700 0.054 0.000 3.428 1274 N HA 0.063 4.803 4.740 -0.000 0.000 0.332 1274 N C -0.238 175.342 175.510 0.117 0.000 1.452 1274 N CA -0.233 52.853 53.050 0.059 0.000 0.865 1274 N CB 0.675 39.193 38.487 0.051 0.000 1.871 1274 N HN -0.233 nan 8.380 nan 0.000 0.474 1275 K N 0.010 120.483 120.400 0.123 0.000 1.963 1275 K HA -0.052 4.268 4.320 -0.000 0.000 0.216 1275 K C -0.210 176.507 176.600 0.195 0.000 1.045 1275 K CA 1.778 58.185 56.287 0.200 0.000 0.954 1275 K CB -0.784 31.797 32.500 0.135 0.000 0.732 1275 K HN 0.688 nan 8.250 nan 0.000 0.442 1276 D N 0.250 120.716 120.400 0.109 0.000 2.350 1276 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 1276 D C -0.744 175.595 176.300 0.065 0.000 1.119 1276 D CA -0.532 53.511 54.000 0.072 0.000 0.886 1276 D CB 1.038 41.865 40.800 0.045 0.000 1.195 1276 D HN 0.118 nan 8.370 nan 0.000 0.437 1277 C N 2.244 121.574 119.300 0.050 0.000 2.783 1277 C HA 0.405 4.865 4.460 -0.000 0.000 0.312 1277 C C -0.414 174.585 174.990 0.014 0.000 1.182 1277 C CA -1.028 58.012 59.018 0.038 0.000 1.432 1277 C CB 1.187 28.957 27.740 0.050 0.000 1.933 1277 C HN 0.763 nan 8.230 nan 0.000 0.473 1278 L N 4.754 125.980 121.223 0.006 0.000 2.361 1278 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 1278 L C -0.511 176.349 176.870 -0.018 0.000 1.113 1278 L CA 0.423 55.260 54.840 -0.005 0.000 0.849 1278 L CB 0.119 42.176 42.059 -0.003 0.000 1.155 1278 L HN 0.451 nan 8.230 nan 0.000 0.452 1279 I N 4.322 124.877 120.570 -0.026 0.000 2.321 1279 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 1279 I C -0.517 175.578 176.117 -0.036 0.000 0.998 1279 I CA -0.442 60.833 61.300 -0.043 0.000 1.227 1279 I CB 0.913 38.880 38.000 -0.055 0.000 1.368 1279 I HN 0.582 nan 8.210 nan 0.000 0.466 1280 D N 4.623 125.000 120.400 -0.039 0.000 2.583 1280 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 1280 D C 0.567 176.844 176.300 -0.038 0.000 1.209 1280 D CA -0.784 53.197 54.000 -0.031 0.000 0.848 1280 D CB 1.399 42.186 40.800 -0.021 0.000 1.431 1280 D HN 0.125 nan 8.370 nan 0.000 0.436 1281 K N 0.164 120.546 120.400 -0.030 0.000 2.144 1281 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 1281 K C 1.599 178.180 176.600 -0.033 0.000 1.047 1281 K CA 1.759 58.028 56.287 -0.031 0.000 0.927 1281 K CB -0.027 32.462 32.500 -0.018 0.000 0.716 1281 K HN 0.685 nan 8.250 nan 0.000 0.454 1282 R N -0.797 119.687 120.500 -0.026 0.000 2.223 1282 R HA 0.052 4.392 4.340 -0.000 0.000 0.198 1282 R C 1.143 177.425 176.300 -0.030 0.000 0.984 1282 R CA 0.326 56.412 56.100 -0.024 0.000 1.018 1282 R CB 0.034 30.326 30.300 -0.014 0.000 0.945 1282 R HN 0.057 nan 8.270 nan 0.000 0.479 1283 Q N 1.438 121.217 119.800 -0.036 0.000 2.179 1283 Q HA 0.120 4.460 4.340 -0.000 0.000 0.213 1283 Q C 1.488 177.452 176.000 -0.061 0.000 0.833 1283 Q CA 0.049 55.828 55.803 -0.039 0.000 0.990 1283 Q CB 0.810 29.532 28.738 -0.027 0.000 1.132 1283 Q HN 0.492 nan 8.270 nan 0.000 0.493 1284 R N 0.229 120.679 120.500 -0.083 0.000 2.075 1284 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 1284 R C 0.588 176.776 176.300 -0.187 0.000 1.126 1284 R CA 1.297 57.317 56.100 -0.133 0.000 0.963 1284 R CB -0.291 29.920 30.300 -0.148 0.000 0.858 1284 R HN 0.011 nan 8.270 nan 0.000 0.435 1285 N N 0.646 119.249 118.700 -0.161 0.000 2.571 1285 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 1285 N C 1.377 176.822 175.510 -0.109 0.000 1.154 1285 N CA 0.562 53.513 53.050 -0.164 0.000 0.907 1285 N CB 0.000 38.422 38.487 -0.109 0.000 0.977 1285 N HN 0.275 nan 8.380 nan 0.000 0.449 1286 R N -0.116 120.334 120.500 -0.083 0.000 2.075 1286 R HA 0.180 4.520 4.340 -0.000 0.000 0.220 1286 R C 0.242 176.522 176.300 -0.032 0.000 1.118 1286 R CA 0.754 56.829 56.100 -0.043 0.000 0.986 1286 R CB -0.506 29.780 30.300 -0.025 0.000 0.884 1286 R HN 0.190 nan 8.270 nan 0.000 0.439 1287 C N 2.110 121.386 119.300 -0.040 0.000 2.364 1287 C HA 0.297 4.757 4.460 -0.000 0.000 0.405 1287 C C 0.916 175.888 174.990 -0.029 0.000 1.122 1287 C CA -0.753 58.268 59.018 0.005 0.000 1.601 1287 C CB -0.936 26.837 27.740 0.055 0.000 1.601 1287 C HN 0.619 nan 8.230 nan 0.000 0.509 1288 Q N 0.789 120.522 119.800 -0.111 0.000 2.315 1288 Q HA -0.293 4.047 4.340 -0.000 0.000 0.213 1288 Q C 1.327 177.233 176.000 -0.156 0.000 0.994 1288 Q CA 2.201 57.827 55.803 -0.295 0.000 0.906 1288 Q CB -0.225 28.157 28.738 -0.595 0.000 0.918 1288 Q HN 0.970 nan 8.270 nan 0.000 0.427 1289 Y N 0.106 120.397 120.300 -0.014 0.000 2.153 1289 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 1289 Y C 2.180 178.181 175.900 0.169 0.000 1.127 1289 Y CA 1.147 59.344 58.100 0.162 0.000 1.131 1289 Y CB -0.542 38.014 38.460 0.159 0.000 0.995 1289 Y HN 0.105 nan 8.280 nan 0.000 0.505 1290 C N 0.946 120.216 119.300 -0.050 0.000 2.435 1290 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 1290 C C 2.798 177.730 174.990 -0.096 0.000 1.321 1290 C CA 1.183 60.109 59.018 -0.152 0.000 1.752 1290 C CB -1.319 26.425 27.740 0.006 0.000 1.959 1290 C HN 0.571 nan 8.230 nan 0.000 0.500 1291 R N -0.242 120.231 120.500 -0.045 0.000 2.081 1291 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 1291 R C 2.189 178.621 176.300 0.220 0.000 1.131 1291 R CA 1.869 57.954 56.100 -0.025 0.000 0.960 1291 R CB -0.466 29.668 30.300 -0.277 0.000 0.856 1291 R HN 0.695 nan 8.270 nan 0.000 0.436 1292 Y N 0.315 120.776 120.300 0.268 0.000 2.490 1292 Y HA -0.022 4.528 4.550 -0.000 0.000 0.285 1292 Y C 2.113 178.100 175.900 0.144 0.000 1.117 1292 Y CA 0.807 59.129 58.100 0.370 0.000 1.262 1292 Y CB 0.159 38.831 38.460 0.353 0.000 1.043 1292 Y HN 0.089 nan 8.280 nan 0.000 0.553 1293 Q N 1.316 121.116 119.800 0.000 0.000 2.123 1293 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 1293 Q C 2.144 178.065 176.000 -0.132 0.000 0.966 1293 Q CA 1.956 57.672 55.803 -0.146 0.000 0.845 1293 Q CB -0.131 28.423 28.738 -0.307 0.000 0.907 1293 Q HN 0.492 nan 8.270 nan 0.000 0.439 1294 K N -1.328 119.019 120.400 -0.088 0.000 2.155 1294 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 1294 K C 1.950 178.501 176.600 -0.082 0.000 1.052 1294 K CA 1.160 57.406 56.287 -0.068 0.000 0.948 1294 K CB -0.447 32.026 32.500 -0.046 0.000 0.728 1294 K HN 0.240 nan 8.250 nan 0.000 0.448 1295 C N 0.577 119.831 119.300 -0.076 0.000 2.422 1295 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 1295 C C 2.260 177.086 174.990 -0.273 0.000 1.305 1295 C CA 0.600 59.535 59.018 -0.140 0.000 1.757 1295 C CB -0.755 26.984 27.740 -0.002 0.000 1.962 1295 C HN 0.518 nan 8.230 nan 0.000 0.499 1296 L N -0.001 121.066 121.223 -0.259 0.000 2.249 1296 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 1296 L C 2.685 179.477 176.870 -0.130 0.000 1.090 1296 L CA 1.124 55.836 54.840 -0.213 0.000 0.802 1296 L CB -0.606 41.320 42.059 -0.221 0.000 0.947 1296 L HN 0.231 nan 8.230 nan 0.000 0.453 1297 A N -0.803 121.954 122.820 -0.106 0.000 2.167 1297 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 1297 A C 2.060 179.606 177.584 -0.064 0.000 1.151 1297 A CA 0.916 52.912 52.037 -0.068 0.000 0.735 1297 A CB -0.137 18.832 19.000 -0.051 0.000 0.802 1297 A HN 0.234 nan 8.150 nan 0.000 0.467 1298 M N -2.037 117.512 119.600 -0.084 0.000 2.501 1298 M HA 0.209 4.689 4.480 -0.000 0.000 0.261 1298 M C 1.450 177.696 176.300 -0.091 0.000 1.129 1298 M CA 0.575 55.830 55.300 -0.075 0.000 1.126 1298 M CB -0.281 32.276 32.600 -0.072 0.000 1.359 1298 M HN 0.748 nan 8.290 nan 0.000 0.471 1299 G N 0.063 108.792 108.800 -0.118 0.000 2.164 1299 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.154 1299 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.154 1299 G C 0.211 175.018 174.900 -0.156 0.000 1.014 1299 G CA -0.109 44.922 45.100 -0.114 0.000 0.683 1299 G HN 0.361 nan 8.290 nan 0.000 0.500 1300 M N 1.361 120.797 119.600 -0.272 0.000 2.251 1300 M HA 0.310 4.789 4.480 -0.000 0.000 0.343 1300 M C 0.525 176.701 176.300 -0.207 0.000 1.245 1300 M CA 0.934 55.966 55.300 -0.447 0.000 1.061 1300 M CB 0.258 32.151 32.600 -1.178 0.000 1.723 1300 M HN 0.137 nan 8.290 nan 0.000 0.449 1301 K N 5.271 125.653 120.400 -0.030 0.000 2.292 1301 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 1301 K C 0.568 177.356 176.600 0.312 0.000 1.062 1301 K CA -0.536 55.832 56.287 0.134 0.000 0.916 1301 K CB 0.810 33.368 32.500 0.096 0.000 1.166 1301 K HN 0.636 nan 8.250 nan 0.000 0.458 1302 R N 2.003 122.691 120.500 0.313 0.000 2.127 1302 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 1302 R C 0.663 177.005 176.300 0.070 0.000 1.134 1302 R CA 1.548 57.754 56.100 0.177 0.000 0.975 1302 R CB -0.270 30.091 30.300 0.103 0.000 0.865 1302 R HN 0.583 nan 8.270 nan 0.000 0.447 1303 E N 1.606 121.860 120.200 0.090 0.000 2.208 1303 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 1303 E C 1.832 178.487 176.600 0.092 0.000 0.988 1303 E CA 1.038 57.475 56.400 0.063 0.000 0.828 1303 E CB -0.146 29.585 29.700 0.052 0.000 0.763 1303 E HN 0.390 nan 8.360 nan 0.000 0.478 1304 A N 1.065 123.981 122.820 0.160 0.000 2.248 1304 A HA 0.036 4.356 4.320 -0.000 0.000 0.210 1304 A C 0.822 178.584 177.584 0.296 0.000 1.174 1304 A CA 0.194 52.372 52.037 0.235 0.000 0.750 1304 A CB -0.133 19.065 19.000 0.329 0.000 0.780 1304 A HN 0.076 nan 8.150 nan 0.000 0.478 1305 V N 0.950 120.940 119.914 0.126 0.000 2.509 1305 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 1305 V C -0.128 175.988 176.094 0.036 0.000 1.047 1305 V CA -0.290 62.018 62.300 0.015 0.000 0.952 1305 V CB 1.231 32.918 31.823 -0.227 0.000 0.988 1305 V HN 0.625 nan 8.190 nan 0.000 0.469 1306 Q N 2.501 122.337 119.800 0.060 0.000 2.365 1306 Q HA 0.411 4.750 4.340 -0.000 0.000 0.269 1306 Q C 0.263 176.273 176.000 0.018 0.000 1.061 1306 Q CA -0.591 55.236 55.803 0.040 0.000 0.816 1306 Q CB 2.705 31.480 28.738 0.063 0.000 1.325 1306 Q HN 0.757 nan 8.270 nan 0.000 0.446 1307 E N 1.977 122.177 120.200 0.000 0.000 2.099 1307 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 1307 E C -0.071 176.530 176.600 0.001 0.000 0.962 1307 E CA 0.397 56.791 56.400 -0.010 0.000 0.826 1307 E CB 0.320 30.005 29.700 -0.025 0.000 0.788 1307 E HN 0.600 nan 8.360 nan 0.000 0.461 1308 E N 0.156 120.358 120.200 0.004 0.000 2.556 1308 E HA -0.127 4.223 4.350 -0.000 0.000 0.273 1308 E C -0.365 176.243 176.600 0.012 0.000 1.175 1308 E CA 0.385 56.789 56.400 0.007 0.000 1.066 1308 E CB 0.418 30.123 29.700 0.009 0.000 1.036 1308 E HN -0.038 nan 8.360 nan 0.000 0.471 1309 R N 0.000 120.506 120.500 0.011 0.000 2.786 1309 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1309 R CA 0.000 56.108 56.100 0.014 0.000 0.921 1309 R CB 0.000 30.306 30.300 0.010 0.000 0.687 1309 R HN 0.000 nan 8.270 nan 0.000 0.535