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 1dsz_1_B DATA FIRST_RESID 1228 DATA SEQUENCE GSFTKHICAI CGDRSSGKHY GVYSCEGCKG FFKRTVRKDL TYTCRDNKDC DATA SEQUENCE LIDKRQRNRC QYCRYQKCLA MGMKREAVQE ERQR 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 3.961 3.960 0.002 0.000 0.244 1228 G C 0.000 174.911 174.900 0.019 0.000 0.946 1228 G CA 0.000 45.102 45.100 0.004 0.000 0.502 1229 S N -1.163 114.539 115.700 0.003 0.000 2.568 1229 S HA 0.206 4.677 4.470 0.002 0.000 0.282 1229 S C 1.048 175.679 174.600 0.051 0.000 1.338 1229 S CA 0.084 58.300 58.200 0.025 0.000 1.045 1229 S CB 0.190 63.382 63.200 -0.012 0.000 0.873 1229 S HN 0.790 nan 8.310 nan 0.000 0.516 1230 F N 3.238 123.162 119.950 -0.044 0.000 2.502 1230 F HA 0.127 4.655 4.527 0.002 0.000 0.298 1230 F C 1.158 176.924 175.800 -0.056 0.000 1.111 1230 F CA 0.602 58.577 58.000 -0.041 0.000 1.445 1230 F CB 0.082 39.063 39.000 -0.031 0.000 1.081 1230 F HN 0.459 nan 8.300 nan 0.000 0.558 1231 T N 2.858 117.387 114.554 -0.041 0.000 2.728 1231 T HA 0.177 4.529 4.350 0.002 0.000 0.296 1231 T C 0.570 175.134 174.700 -0.226 0.000 0.940 1231 T CA -0.520 61.497 62.100 -0.137 0.000 1.013 1231 T CB 1.273 70.102 68.868 -0.065 0.000 0.912 1231 T HN 0.156 nan 8.240 nan 0.000 0.484 1232 K N 2.754 122.965 120.400 -0.315 0.000 2.557 1232 K HA 0.269 4.590 4.320 0.002 0.000 0.246 1232 K C 0.082 176.239 176.600 -0.737 0.000 1.206 1232 K CA 0.119 56.121 56.287 -0.474 0.000 0.820 1232 K CB 0.272 32.560 32.500 -0.353 0.000 1.588 1232 K HN 0.571 nan 8.250 nan 0.000 0.409 1233 H N -0.893 118.042 119.070 -0.225 0.000 2.906 1233 H HA 0.485 5.042 4.556 0.002 0.000 0.337 1233 H C -0.757 174.424 175.328 -0.245 0.000 1.257 1233 H CA -0.915 54.924 56.048 -0.349 0.000 1.192 1233 H CB 1.917 31.347 29.762 -0.554 0.000 1.912 1233 H HN -0.026 nan 8.280 nan 0.000 0.573 1234 I N 0.822 121.327 120.570 -0.109 0.000 2.647 1234 I HA 0.107 4.278 4.170 0.002 0.000 0.295 1234 I C -0.196 175.924 176.117 0.004 0.000 1.078 1234 I CA -0.663 60.605 61.300 -0.052 0.000 1.048 1234 I CB 1.866 39.834 38.000 -0.055 0.000 1.239 1234 I HN 0.642 nan 8.210 nan 0.000 0.421 1235 C N 5.390 124.710 119.300 0.034 0.000 2.651 1235 C HA 0.354 4.816 4.460 0.002 0.000 0.410 1235 C C 1.759 176.782 174.990 0.054 0.000 1.372 1235 C CA -0.041 59.017 59.018 0.067 0.000 1.707 1235 C CB -0.250 27.521 27.740 0.052 0.000 2.501 1235 C HN 0.936 nan 8.230 nan 0.000 0.598 1236 A N 5.479 128.345 122.820 0.077 0.000 2.119 1236 A HA 0.028 4.349 4.320 0.002 0.000 0.217 1236 A C 1.731 179.329 177.584 0.024 0.000 1.153 1236 A CA 1.158 53.226 52.037 0.053 0.000 0.692 1236 A CB -0.276 18.760 19.000 0.059 0.000 0.799 1236 A HN 0.834 nan 8.150 nan 0.000 0.458 1237 I N -0.765 119.819 120.570 0.023 0.000 2.429 1237 I HA -0.082 4.089 4.170 0.002 0.000 0.247 1237 I C 2.260 178.377 176.117 -0.000 0.000 1.099 1237 I CA 1.099 62.404 61.300 0.007 0.000 1.422 1237 I CB -1.156 36.852 38.000 0.014 0.000 1.112 1237 I HN 0.649 nan 8.210 nan 0.000 0.430 1238 C N -1.477 117.825 119.300 0.002 0.000 3.724 1238 C HA 0.709 5.170 4.460 0.002 0.000 0.327 1238 C C 1.660 176.649 174.990 -0.002 0.000 1.490 1238 C CA 0.135 59.148 59.018 -0.009 0.000 1.825 1238 C CB 0.360 28.086 27.740 -0.022 0.000 2.613 1238 C HN 0.655 nan 8.230 nan 0.000 0.692 1239 G N 1.296 110.100 108.800 0.005 0.000 2.195 1239 G HA2 -0.187 3.775 3.960 0.002 0.000 0.246 1239 G HA3 -0.187 3.775 3.960 0.002 0.000 0.246 1239 G C -0.266 174.635 174.900 0.002 0.000 0.984 1239 G CA 0.553 45.655 45.100 0.003 0.000 0.633 1239 G HN 0.688 nan 8.290 nan 0.000 0.525 1240 D N 0.424 120.827 120.400 0.004 0.000 2.384 1240 D HA 0.407 5.049 4.640 0.002 0.000 0.244 1240 D C 1.199 177.494 176.300 -0.007 0.000 1.251 1240 D CA -0.481 53.520 54.000 0.002 0.000 0.961 1240 D CB 0.327 41.130 40.800 0.005 0.000 1.116 1240 D HN 0.384 nan 8.370 nan 0.000 0.484 1241 R N 0.146 120.630 120.500 -0.026 0.000 2.679 1241 R HA 0.281 4.622 4.340 0.002 0.000 0.268 1241 R C -0.208 176.080 176.300 -0.020 0.000 1.044 1241 R CA 0.125 56.187 56.100 -0.064 0.000 1.105 1241 R CB 0.521 30.739 30.300 -0.136 0.000 0.989 1241 R HN 0.259 nan 8.270 nan 0.000 0.447 1242 S N -0.419 115.274 115.700 -0.011 0.000 2.540 1242 S HA 0.152 4.623 4.470 0.002 0.000 0.275 1242 S C 0.548 175.207 174.600 0.098 0.000 1.123 1242 S CA -0.622 57.624 58.200 0.077 0.000 0.907 1242 S CB 1.706 64.981 63.200 0.125 0.000 1.081 1242 S HN 0.630 nan 8.310 nan 0.000 0.476 1243 S N 2.792 118.581 115.700 0.149 0.000 2.503 1243 S HA 0.564 5.035 4.470 0.002 0.000 0.217 1243 S C 1.021 175.760 174.600 0.232 0.000 0.999 1243 S CA 0.528 58.817 58.200 0.148 0.000 0.914 1243 S CB -0.214 63.055 63.200 0.114 0.000 0.782 1243 S HN 1.621 nan 8.310 nan 0.000 0.520 1244 G N 0.275 109.185 108.800 0.184 0.000 2.333 1244 G HA2 0.285 4.246 3.960 0.002 0.000 0.288 1244 G HA3 0.285 4.246 3.960 0.002 0.000 0.288 1244 G C -1.955 172.850 174.900 -0.158 0.000 1.286 1244 G CA -1.138 43.985 45.100 0.038 0.000 0.865 1244 G HN 0.208 nan 8.290 nan 0.000 0.506 1245 K N 0.463 120.627 120.400 -0.393 0.000 2.185 1245 K HA 0.542 4.863 4.320 0.002 0.000 0.271 1245 K C -0.876 175.280 176.600 -0.739 0.000 1.013 1245 K CA -0.381 55.604 56.287 -0.502 0.000 0.943 1245 K CB 0.659 32.835 32.500 -0.541 0.000 0.998 1245 K HN 0.528 nan 8.250 nan 0.000 0.468 1246 H N 1.735 120.667 119.070 -0.229 0.000 2.782 1246 H HA 0.089 4.646 4.556 0.002 0.000 0.347 1246 H C -0.695 174.437 175.328 -0.328 0.000 1.038 1246 H CA -0.693 55.118 56.048 -0.395 0.000 1.255 1246 H CB 1.019 30.547 29.762 -0.389 0.000 1.623 1246 H HN 0.617 nan 8.280 nan 0.000 0.525 1247 Y N 1.108 121.432 120.300 0.039 0.000 3.721 1247 Y HA -0.259 4.292 4.550 0.002 0.000 0.218 1247 Y C 1.563 177.396 175.900 -0.111 0.000 1.188 1247 Y CA 1.461 59.553 58.100 -0.014 0.000 1.607 1247 Y CB -2.021 36.445 38.460 0.009 0.000 1.496 1247 Y HN 1.141 nan 8.280 nan 0.000 0.626 1248 G N -2.749 106.012 108.800 -0.065 0.000 2.195 1248 G HA2 -0.053 3.909 3.960 0.002 0.000 0.224 1248 G HA3 -0.053 3.909 3.960 0.002 0.000 0.224 1248 G C -0.291 174.489 174.900 -0.202 0.000 0.990 1248 G CA -0.272 44.754 45.100 -0.124 0.000 0.639 1248 G HN 0.765 nan 8.290 nan 0.000 0.514 1249 V N 0.601 120.389 119.914 -0.209 0.000 2.808 1249 V HA 0.524 4.646 4.120 0.002 0.000 0.308 1249 V C -0.227 175.755 176.094 -0.187 0.000 1.099 1249 V CA -1.543 60.627 62.300 -0.216 0.000 0.920 1249 V CB 1.662 33.404 31.823 -0.135 0.000 1.014 1249 V HN 0.234 nan 8.190 nan 0.000 0.425 1250 Y N 3.173 123.405 120.300 -0.114 0.000 2.802 1250 Y HA 0.340 4.891 4.550 0.002 0.000 0.333 1250 Y C 1.038 176.929 175.900 -0.016 0.000 1.244 1250 Y CA 0.522 58.563 58.100 -0.099 0.000 1.558 1250 Y CB 0.205 38.604 38.460 -0.101 0.000 1.233 1250 Y HN 0.767 nan 8.280 nan 0.000 0.547 1251 S N 1.687 117.526 115.700 0.231 0.000 2.570 1251 S HA 0.670 5.142 4.470 0.002 0.000 0.270 1251 S C -0.417 174.307 174.600 0.206 0.000 1.149 1251 S CA -1.275 57.040 58.200 0.192 0.000 0.837 1251 S CB 0.634 63.931 63.200 0.162 0.000 1.124 1251 S HN 0.871 nan 8.310 nan 0.000 0.465 1252 C N 0.736 120.102 119.300 0.110 0.000 2.480 1252 C HA 0.605 5.066 4.460 0.002 0.000 0.358 1252 C C 1.905 176.903 174.990 0.013 0.000 1.309 1252 C CA -0.458 58.599 59.018 0.065 0.000 2.465 1252 C CB -0.223 27.540 27.740 0.038 0.000 2.379 1252 C HN 0.945 nan 8.230 nan 0.000 0.642 1253 E N 1.091 121.284 120.200 -0.012 0.000 2.085 1253 E HA -0.092 4.260 4.350 0.002 0.000 0.194 1253 E C 2.220 178.825 176.600 0.008 0.000 0.994 1253 E CA 2.010 58.384 56.400 -0.043 0.000 0.801 1253 E CB -0.844 28.846 29.700 -0.017 0.000 0.743 1253 E HN 1.006 nan 8.360 nan 0.000 0.453 1254 G N 0.883 109.701 108.800 0.031 0.000 2.433 1254 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 1254 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 1254 G C 1.910 176.882 174.900 0.119 0.000 1.186 1254 G CA 1.146 46.281 45.100 0.058 0.000 0.779 1254 G HN 0.317 nan 8.290 nan 0.000 0.543 1255 C N 0.474 119.838 119.300 0.108 0.000 2.457 1255 C HA 0.109 4.570 4.460 0.002 0.000 0.278 1255 C C 2.754 177.918 174.990 0.290 0.000 1.309 1255 C CA 0.935 60.069 59.018 0.194 0.000 1.735 1255 C CB -0.549 27.265 27.740 0.124 0.000 1.992 1255 C HN 0.658 nan 8.230 nan 0.000 0.493 1256 K N 1.466 121.975 120.400 0.182 0.000 2.044 1256 K HA -0.153 4.168 4.320 0.002 0.000 0.210 1256 K C 2.079 178.883 176.600 0.339 0.000 1.049 1256 K CA 2.240 58.664 56.287 0.228 0.000 0.927 1256 K CB -0.696 31.699 32.500 -0.175 0.000 0.713 1256 K HN 0.450 nan 8.250 nan 0.000 0.443 1257 G N 0.532 109.460 108.800 0.213 0.000 2.421 1257 G HA2 -0.271 3.690 3.960 0.002 0.000 0.216 1257 G HA3 -0.271 3.690 3.960 0.002 0.000 0.216 1257 G C 1.362 176.406 174.900 0.241 0.000 1.171 1257 G CA 0.689 45.906 45.100 0.196 0.000 0.775 1257 G HN 0.458 nan 8.290 nan 0.000 0.543 1258 F N 0.609 120.646 119.950 0.145 0.000 2.134 1258 F HA 0.027 4.555 4.527 0.002 0.000 0.299 1258 F C 2.126 178.050 175.800 0.205 0.000 1.097 1258 F CA 1.385 59.472 58.000 0.146 0.000 1.264 1258 F CB -0.291 38.788 39.000 0.133 0.000 1.001 1258 F HN 0.125 nan 8.300 nan 0.000 0.479 1259 F N 1.453 121.505 119.950 0.169 0.000 2.102 1259 F HA -0.144 4.385 4.527 0.002 0.000 0.298 1259 F C 2.590 178.322 175.800 -0.114 0.000 1.105 1259 F CA 2.260 60.290 58.000 0.050 0.000 1.239 1259 F CB -0.715 38.393 39.000 0.179 0.000 0.991 1259 F HN -0.052 nan 8.300 nan 0.000 0.474 1260 K N 0.239 120.636 120.400 -0.005 0.000 2.044 1260 K HA -0.233 4.089 4.320 0.002 0.000 0.210 1260 K C 2.316 178.790 176.600 -0.209 0.000 1.049 1260 K CA 1.845 58.030 56.287 -0.169 0.000 0.927 1260 K CB -0.202 32.337 32.500 0.066 0.000 0.713 1260 K HN 0.246 nan 8.250 nan 0.000 0.443 1261 R N -0.252 120.163 120.500 -0.142 0.000 2.081 1261 R HA -0.074 4.267 4.340 0.002 0.000 0.235 1261 R C 2.403 178.535 176.300 -0.280 0.000 1.131 1261 R CA 1.828 57.831 56.100 -0.161 0.000 0.960 1261 R CB -0.478 29.772 30.300 -0.084 0.000 0.856 1261 R HN 0.291 nan 8.270 nan 0.000 0.436 1262 T N 0.855 115.152 114.554 -0.428 0.000 2.684 1262 T HA -0.126 4.225 4.350 0.002 0.000 0.267 1262 T C 2.020 176.389 174.700 -0.551 0.000 1.036 1262 T CA 1.537 63.291 62.100 -0.576 0.000 1.148 1262 T CB -0.217 68.151 68.868 -0.833 0.000 0.863 1262 T HN 0.002 nan 8.240 nan 0.000 0.436 1263 V N 1.469 121.042 119.914 -0.568 0.000 2.307 1263 V HA -0.125 3.996 4.120 0.002 0.000 0.245 1263 V C 2.757 178.663 176.094 -0.313 0.000 1.045 1263 V CA 1.440 63.458 62.300 -0.470 0.000 1.024 1263 V CB -0.493 30.982 31.823 -0.580 0.000 0.651 1263 V HN 0.328 nan 8.190 nan 0.000 0.449 1264 R N 0.668 121.011 120.500 -0.262 0.000 2.105 1264 R HA -0.115 4.226 4.340 0.002 0.000 0.239 1264 R C 1.963 178.167 176.300 -0.160 0.000 1.135 1264 R CA 1.259 57.255 56.100 -0.174 0.000 0.967 1264 R CB -0.347 29.875 30.300 -0.130 0.000 0.861 1264 R HN 0.515 nan 8.270 nan 0.000 0.442 1265 K N 0.446 120.732 120.400 -0.189 0.000 2.374 1265 K HA -0.006 4.316 4.320 0.002 0.000 0.196 1265 K C -0.183 176.295 176.600 -0.203 0.000 1.023 1265 K CA -0.047 56.139 56.287 -0.168 0.000 1.103 1265 K CB 0.236 32.646 32.500 -0.149 0.000 0.848 1265 K HN -0.041 nan 8.250 nan 0.000 0.528 1266 D N 1.915 122.166 120.400 -0.248 0.000 2.704 1266 D HA -0.185 4.457 4.640 0.002 0.000 0.232 1266 D C -0.820 175.284 176.300 -0.326 0.000 1.183 1266 D CA 0.485 54.322 54.000 -0.272 0.000 0.647 1266 D CB -1.162 39.525 40.800 -0.189 0.000 1.013 1266 D HN 0.191 nan 8.370 nan 0.000 0.415 1267 L N 0.155 121.109 121.223 -0.448 0.000 2.426 1267 L HA 0.322 4.663 4.340 0.002 0.000 0.271 1267 L C 1.146 177.553 176.870 -0.773 0.000 1.169 1267 L CA 0.002 54.502 54.840 -0.567 0.000 0.836 1267 L CB 1.056 42.736 42.059 -0.631 0.000 1.112 1267 L HN 0.021 nan 8.230 nan 0.000 0.465 1268 T N 1.573 115.755 114.554 -0.621 0.000 2.807 1268 T HA 0.553 4.905 4.350 0.002 0.000 0.279 1268 T C -0.811 173.659 174.700 -0.384 0.000 0.993 1268 T CA -0.387 61.437 62.100 -0.461 0.000 0.970 1268 T CB 0.708 69.459 68.868 -0.196 0.000 0.950 1268 T HN 0.220 nan 8.240 nan 0.000 0.441 1269 Y N 0.895 121.239 120.300 0.072 0.000 2.549 1269 Y HA 0.655 5.207 4.550 0.002 0.000 0.339 1269 Y C 0.901 176.927 175.900 0.209 0.000 1.053 1269 Y CA -1.253 56.939 58.100 0.154 0.000 1.105 1269 Y CB 2.086 40.681 38.460 0.224 0.000 1.258 1269 Y HN 0.613 nan 8.280 nan 0.000 0.478 1270 T N -1.715 113.007 114.554 0.280 0.000 2.861 1270 T HA 0.380 4.731 4.350 0.002 0.000 0.287 1270 T C -1.018 173.688 174.700 0.011 0.000 1.003 1270 T CA -0.812 61.314 62.100 0.043 0.000 0.977 1270 T CB 1.105 69.973 68.868 0.000 0.000 0.996 1270 T HN 0.829 nan 8.240 nan 0.000 0.448 1271 C N 2.711 121.885 119.300 -0.210 0.000 2.415 1271 C HA 0.728 5.189 4.460 0.002 0.000 0.369 1271 C C 1.859 176.808 174.990 -0.068 0.000 1.279 1271 C CA 0.107 59.067 59.018 -0.098 0.000 1.886 1271 C CB -0.934 26.702 27.740 -0.173 0.000 2.468 1271 C HN 1.197 nan 8.230 nan 0.000 0.553 1272 R N 2.456 122.949 120.500 -0.012 0.000 2.313 1272 R HA 0.323 4.665 4.340 0.002 0.000 0.199 1272 R C 0.655 176.948 176.300 -0.011 0.000 0.958 1272 R CA 1.714 57.807 56.100 -0.012 0.000 1.047 1272 R CB -1.462 28.840 30.300 0.003 0.000 0.955 1272 R HN 1.016 nan 8.270 nan 0.000 0.481 1273 D N -0.101 120.293 120.400 -0.010 0.000 3.600 1273 D HA 0.222 4.863 4.640 0.002 0.000 0.192 1273 D C 0.205 176.500 176.300 -0.008 0.000 1.100 1273 D CA 0.335 54.333 54.000 -0.002 0.000 1.334 1273 D CB 0.265 41.073 40.800 0.013 0.000 0.959 1273 D HN 0.391 nan 8.370 nan 0.000 0.221 1274 N N -0.336 118.369 118.700 0.009 0.000 2.282 1274 N HA 0.259 5.000 4.740 0.002 0.000 0.240 1274 N C -0.581 174.950 175.510 0.035 0.000 1.182 1274 N CA -0.104 52.953 53.050 0.012 0.000 0.874 1274 N CB 1.068 39.566 38.487 0.017 0.000 1.126 1274 N HN 0.453 nan 8.380 nan 0.000 0.516 1275 K N 0.382 120.814 120.400 0.053 0.000 3.129 1275 K HA -0.172 4.149 4.320 0.002 0.000 0.273 1275 K C -0.909 175.794 176.600 0.172 0.000 1.123 1275 K CA 1.265 57.648 56.287 0.159 0.000 0.800 1275 K CB -1.326 31.266 32.500 0.153 0.000 1.238 1275 K HN 0.523 nan 8.250 nan 0.000 0.492 1276 D N -1.410 119.057 120.400 0.111 0.000 2.785 1276 D HA 0.099 4.741 4.640 0.002 0.000 0.324 1276 D C 0.023 176.361 176.300 0.063 0.000 1.523 1276 D CA -0.491 53.559 54.000 0.083 0.000 0.789 1276 D CB -0.685 40.150 40.800 0.059 0.000 1.171 1276 D HN 0.102 nan 8.370 nan 0.000 0.447 1277 C N 1.019 120.364 119.300 0.073 0.000 2.634 1277 C HA 0.246 4.707 4.460 0.002 0.000 0.417 1277 C C 0.893 175.903 174.990 0.033 0.000 1.334 1277 C CA -0.767 58.281 59.018 0.050 0.000 1.829 1277 C CB -0.681 27.093 27.740 0.056 0.000 2.665 1277 C HN 0.567 nan 8.230 nan 0.000 0.614 1278 L N 5.665 126.899 121.223 0.018 0.000 2.360 1278 L HA 0.456 4.798 4.340 0.002 0.000 0.276 1278 L C -0.394 176.475 176.870 -0.002 0.000 1.121 1278 L CA 0.658 55.503 54.840 0.009 0.000 0.845 1278 L CB 0.057 42.119 42.059 0.006 0.000 1.143 1278 L HN 0.457 nan 8.230 nan 0.000 0.452 1279 I N 5.185 125.751 120.570 -0.007 0.000 2.354 1279 I HA 0.431 4.603 4.170 0.002 0.000 0.286 1279 I C -0.662 175.444 176.117 -0.019 0.000 1.007 1279 I CA -0.367 60.920 61.300 -0.022 0.000 1.167 1279 I CB 0.598 38.581 38.000 -0.028 0.000 1.320 1279 I HN 0.739 nan 8.210 nan 0.000 0.458 1280 D N 4.650 125.037 120.400 -0.023 0.000 2.652 1280 D HA 0.262 4.903 4.640 0.002 0.000 0.285 1280 D C 0.574 176.860 176.300 -0.024 0.000 1.173 1280 D CA -0.805 53.185 54.000 -0.017 0.000 0.981 1280 D CB 1.436 42.230 40.800 -0.009 0.000 1.440 1280 D HN 0.247 nan 8.370 nan 0.000 0.485 1281 K N -0.539 119.851 120.400 -0.015 0.000 2.063 1281 K HA -0.165 4.156 4.320 0.002 0.000 0.208 1281 K C 1.918 178.507 176.600 -0.020 0.000 1.048 1281 K CA 1.274 57.552 56.287 -0.016 0.000 0.928 1281 K CB 0.021 32.519 32.500 -0.004 0.000 0.713 1281 K HN 0.461 nan 8.250 nan 0.000 0.442 1282 R N 0.817 121.308 120.500 -0.015 0.000 2.193 1282 R HA -0.090 4.251 4.340 0.002 0.000 0.213 1282 R C 1.256 177.542 176.300 -0.022 0.000 1.055 1282 R CA 1.469 57.560 56.100 -0.015 0.000 0.995 1282 R CB 0.050 30.346 30.300 -0.008 0.000 0.893 1282 R HN 0.412 nan 8.270 nan 0.000 0.459 1283 Q N 0.396 120.179 119.800 -0.028 0.000 2.155 1283 Q HA 0.107 4.448 4.340 0.002 0.000 0.220 1283 Q C 1.146 177.112 176.000 -0.058 0.000 0.819 1283 Q CA -0.456 55.326 55.803 -0.035 0.000 1.032 1283 Q CB 0.336 29.060 28.738 -0.024 0.000 1.151 1283 Q HN 0.316 nan 8.270 nan 0.000 0.487 1284 R N 0.462 120.917 120.500 -0.075 0.000 2.193 1284 R HA -0.043 4.299 4.340 0.002 0.000 0.229 1284 R C 0.736 176.927 176.300 -0.181 0.000 1.110 1284 R CA 1.411 57.437 56.100 -0.124 0.000 0.988 1284 R CB -0.321 29.902 30.300 -0.128 0.000 0.871 1284 R HN 0.183 nan 8.270 nan 0.000 0.458 1285 N N 0.878 119.494 118.700 -0.140 0.000 2.412 1285 N HA -0.025 4.717 4.740 0.002 0.000 0.184 1285 N C 1.444 176.891 175.510 -0.106 0.000 1.101 1285 N CA 0.271 53.231 53.050 -0.150 0.000 0.881 1285 N CB 0.059 38.489 38.487 -0.096 0.000 0.969 1285 N HN 0.341 nan 8.380 nan 0.000 0.459 1286 R N 0.165 120.619 120.500 -0.076 0.000 2.081 1286 R HA 0.014 4.355 4.340 0.002 0.000 0.235 1286 R C 0.195 176.474 176.300 -0.035 0.000 1.131 1286 R CA 0.972 57.046 56.100 -0.043 0.000 0.960 1286 R CB 0.049 30.333 30.300 -0.027 0.000 0.856 1286 R HN 0.102 nan 8.270 nan 0.000 0.436 1287 C N 0.642 119.915 119.300 -0.045 0.000 2.455 1287 C HA 0.308 4.770 4.460 0.002 0.000 0.321 1287 C C 0.955 175.915 174.990 -0.049 0.000 1.102 1287 C CA -0.928 58.086 59.018 -0.006 0.000 1.413 1287 C CB 1.188 28.959 27.740 0.053 0.000 1.952 1287 C HN 0.581 nan 8.230 nan 0.000 0.428 1288 Q N 2.131 121.865 119.800 -0.111 0.000 2.079 1288 Q HA -0.176 4.166 4.340 0.002 0.000 0.200 1288 Q C 1.342 177.316 176.000 -0.042 0.000 0.974 1288 Q CA 1.872 57.508 55.803 -0.278 0.000 0.840 1288 Q CB -0.034 28.247 28.738 -0.762 0.000 0.898 1288 Q HN 0.966 nan 8.270 nan 0.000 0.430 1289 Y N 0.602 120.931 120.300 0.048 0.000 2.081 1289 Y HA -0.352 4.199 4.550 0.002 0.000 0.280 1289 Y C 2.217 178.264 175.900 0.246 0.000 1.163 1289 Y CA 1.689 59.949 58.100 0.266 0.000 1.135 1289 Y CB -0.484 38.099 38.460 0.206 0.000 0.970 1289 Y HN 0.123 nan 8.280 nan 0.000 0.498 1290 C N 0.486 119.924 119.300 0.231 0.000 2.446 1290 C HA -0.028 4.433 4.460 0.002 0.000 0.279 1290 C C 2.784 177.797 174.990 0.038 0.000 1.366 1290 C CA 0.972 60.056 59.018 0.110 0.000 1.763 1290 C CB -1.282 26.553 27.740 0.159 0.000 1.929 1290 C HN 0.571 nan 8.230 nan 0.000 0.509 1291 R N -0.260 120.258 120.500 0.030 0.000 2.066 1291 R HA -0.170 4.172 4.340 0.002 0.000 0.232 1291 R C 2.277 178.710 176.300 0.222 0.000 1.131 1291 R CA 1.751 57.843 56.100 -0.014 0.000 0.955 1291 R CB -0.588 29.513 30.300 -0.331 0.000 0.851 1291 R HN 0.585 nan 8.270 nan 0.000 0.432 1292 Y N 1.491 121.982 120.300 0.318 0.000 2.181 1292 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 1292 Y C 2.256 178.249 175.900 0.155 0.000 1.146 1292 Y CA 1.553 59.897 58.100 0.407 0.000 1.164 1292 Y CB -0.083 38.619 38.460 0.402 0.000 0.982 1292 Y HN 0.122 nan 8.280 nan 0.000 0.515 1293 Q N 0.556 120.300 119.800 -0.094 0.000 2.170 1293 Q HA -0.213 4.129 4.340 0.002 0.000 0.203 1293 Q C 2.215 178.129 176.000 -0.143 0.000 0.976 1293 Q CA 1.749 57.414 55.803 -0.230 0.000 0.858 1293 Q CB -0.350 28.216 28.738 -0.287 0.000 0.907 1293 Q HN 0.521 nan 8.270 nan 0.000 0.433 1294 K N -0.115 120.245 120.400 -0.066 0.000 2.167 1294 K HA -0.054 4.267 4.320 0.002 0.000 0.203 1294 K C 2.175 178.739 176.600 -0.060 0.000 1.052 1294 K CA 0.805 57.064 56.287 -0.045 0.000 0.956 1294 K CB 0.030 32.520 32.500 -0.016 0.000 0.735 1294 K HN 0.132 nan 8.250 nan 0.000 0.451 1295 C N 0.991 120.267 119.300 -0.039 0.000 2.398 1295 C HA -0.127 4.335 4.460 0.002 0.000 0.276 1295 C C 2.463 177.331 174.990 -0.204 0.000 1.222 1295 C CA 0.733 59.698 59.018 -0.087 0.000 1.746 1295 C CB -0.866 26.917 27.740 0.073 0.000 2.039 1295 C HN 0.489 nan 8.230 nan 0.000 0.470 1296 L N 0.861 121.948 121.223 -0.227 0.000 2.056 1296 L HA -0.117 4.224 4.340 0.002 0.000 0.207 1296 L C 2.844 179.637 176.870 -0.128 0.000 1.078 1296 L CA 1.639 56.364 54.840 -0.192 0.000 0.749 1296 L CB -0.774 41.145 42.059 -0.234 0.000 0.901 1296 L HN 0.323 nan 8.230 nan 0.000 0.433 1297 A N -0.716 122.040 122.820 -0.107 0.000 2.067 1297 A HA -0.124 4.198 4.320 0.002 0.000 0.219 1297 A C 2.135 179.683 177.584 -0.059 0.000 1.158 1297 A CA 1.146 53.142 52.037 -0.067 0.000 0.661 1297 A CB -0.229 18.741 19.000 -0.050 0.000 0.801 1297 A HN 0.295 nan 8.150 nan 0.000 0.452 1298 M N -1.673 117.884 119.600 -0.072 0.000 2.556 1298 M HA 0.173 4.654 4.480 0.002 0.000 0.245 1298 M C 1.423 177.674 176.300 -0.081 0.000 1.128 1298 M CA 0.950 56.213 55.300 -0.062 0.000 1.069 1298 M CB -0.477 32.093 32.600 -0.050 0.000 1.469 1298 M HN 0.727 nan 8.290 nan 0.000 0.494 1299 G N 0.012 108.750 108.800 -0.104 0.000 2.227 1299 G HA2 -0.144 3.818 3.960 0.002 0.000 0.168 1299 G HA3 -0.144 3.818 3.960 0.002 0.000 0.168 1299 G C 0.199 175.017 174.900 -0.137 0.000 1.006 1299 G CA -0.488 44.550 45.100 -0.103 0.000 0.684 1299 G HN 0.343 nan 8.290 nan 0.000 0.489 1300 M N 1.092 120.552 119.600 -0.234 0.000 2.239 1300 M HA 0.253 4.734 4.480 0.002 0.000 0.348 1300 M C 0.302 176.501 176.300 -0.167 0.000 1.239 1300 M CA 0.771 55.844 55.300 -0.379 0.000 1.114 1300 M CB 0.532 32.501 32.600 -1.052 0.000 1.641 1300 M HN 0.036 nan 8.290 nan 0.000 0.453 1301 K N 3.333 123.722 120.400 -0.018 0.000 2.281 1301 K HA 0.287 4.608 4.320 0.002 0.000 0.272 1301 K C 0.498 177.265 176.600 0.279 0.000 1.048 1301 K CA -0.396 55.966 56.287 0.125 0.000 0.898 1301 K CB 1.299 33.850 32.500 0.085 0.000 1.128 1301 K HN 0.568 nan 8.250 nan 0.000 0.460 1302 R N 1.675 122.352 120.500 0.295 0.000 2.117 1302 R HA -0.183 4.158 4.340 0.002 0.000 0.243 1302 R C 1.864 178.207 176.300 0.073 0.000 1.143 1302 R CA 1.682 57.887 56.100 0.175 0.000 0.968 1302 R CB 0.043 30.388 30.300 0.074 0.000 0.863 1302 R HN 0.662 nan 8.270 nan 0.000 0.444 1303 E N 0.768 121.015 120.200 0.078 0.000 2.418 1303 E HA -0.087 4.265 4.350 0.002 0.000 0.197 1303 E C 1.358 178.004 176.600 0.077 0.000 1.026 1303 E CA 1.201 57.632 56.400 0.052 0.000 0.862 1303 E CB 0.064 29.789 29.700 0.041 0.000 0.799 1303 E HN 0.338 nan 8.360 nan 0.000 0.518 1304 A N 1.280 124.179 122.820 0.132 0.000 2.167 1304 A HA 0.140 4.462 4.320 0.002 0.000 0.214 1304 A C 1.196 178.935 177.584 0.258 0.000 1.151 1304 A CA 0.021 52.183 52.037 0.209 0.000 0.735 1304 A CB -0.031 19.153 19.000 0.308 0.000 0.802 1304 A HN 0.098 nan 8.150 nan 0.000 0.467 1305 V N 1.819 121.780 119.914 0.078 0.000 2.508 1305 V HA 0.081 4.203 4.120 0.002 0.000 0.281 1305 V C 0.321 176.434 176.094 0.032 0.000 1.041 1305 V CA -0.026 62.259 62.300 -0.026 0.000 1.016 1305 V CB 0.695 32.367 31.823 -0.251 0.000 0.984 1305 V HN 0.611 nan 8.190 nan 0.000 0.478 1306 Q N 2.827 122.670 119.800 0.072 0.000 2.166 1306 Q HA 0.455 4.796 4.340 0.002 0.000 0.226 1306 Q C -0.249 175.763 176.000 0.019 0.000 0.989 1306 Q CA -0.824 55.008 55.803 0.050 0.000 0.966 1306 Q CB 1.460 30.240 28.738 0.071 0.000 1.173 1306 Q HN 0.703 nan 8.270 nan 0.000 0.509 1307 E N 0.871 121.079 120.200 0.013 0.000 2.371 1307 E HA 0.054 4.405 4.350 0.002 0.000 0.257 1307 E C -0.669 175.937 176.600 0.009 0.000 1.134 1307 E CA -0.215 56.186 56.400 0.001 0.000 0.919 1307 E CB 0.572 30.271 29.700 -0.000 0.000 1.025 1307 E HN 0.308 nan 8.360 nan 0.000 0.438 1308 E N 1.290 121.490 120.200 0.000 0.000 2.437 1308 E HA -0.008 4.343 4.350 0.002 0.000 0.263 1308 E C -0.072 176.533 176.600 0.010 0.000 1.030 1308 E CA 0.671 57.073 56.400 0.005 0.000 0.934 1308 E CB 0.711 30.410 29.700 -0.003 0.000 0.943 1308 E HN 0.220 nan 8.360 nan 0.000 0.444 1309 R N 0.295 120.804 120.500 0.014 0.000 3.006 1309 R HA 0.453 4.794 4.340 0.002 0.000 0.235 1309 R C 0.605 176.912 176.300 0.011 0.000 1.362 1309 R CA 0.186 56.294 56.100 0.014 0.000 1.067 1309 R CB 1.252 31.563 30.300 0.019 0.000 1.396 1309 R HN 0.563 nan 8.270 nan 0.000 0.504 1310 Q N -0.384 119.422 119.800 0.011 0.000 2.353 1310 Q HA 0.292 4.633 4.340 0.002 0.000 0.226 1310 Q C 0.580 176.586 176.000 0.010 0.000 0.741 1310 Q CA 1.017 56.825 55.803 0.009 0.000 0.934 1310 Q CB -0.255 28.487 28.738 0.006 0.000 1.292 1310 Q HN 0.912 nan 8.270 nan 0.000 0.481 1311 R N 0.000 120.506 120.500 0.010 0.000 2.786 1311 R HA 0.000 4.341 4.340 0.002 0.000 0.208 1311 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1311 R CB 0.000 30.308 30.300 0.012 0.000 0.687 1311 R HN 0.000 nan 8.270 nan 0.000 0.535