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 1p3k_1_D DATA FIRST_RESID 1231 DATA SEQUENCE KESYAIYVYK VLKQVHPDTG ISSKAMSIMN SFVNDVFERI AGEASRLAHY DATA SEQUENCE NKRSTITSRE IQTAVRLLLP GELAKHAVSE GTKAVTKYTS AK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1231 K C 0.000 176.566 176.600 -0.056 0.000 0.988 1231 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1231 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 1232 E N 1.520 121.671 120.200 -0.081 0.000 2.408 1232 E HA 0.193 4.542 4.350 -0.000 0.000 0.259 1232 E C -0.271 176.247 176.600 -0.137 0.000 1.110 1232 E CA -0.167 56.165 56.400 -0.112 0.000 0.929 1232 E CB 1.300 30.905 29.700 -0.159 0.000 0.971 1232 E HN 0.566 nan 8.360 nan 0.000 0.438 1233 S N 0.028 115.644 115.700 -0.141 0.000 3.255 1233 S HA 0.425 4.895 4.470 -0.000 0.000 0.305 1233 S C -0.837 173.655 174.600 -0.179 0.000 1.067 1233 S CA -0.518 57.621 58.200 -0.102 0.000 0.966 1233 S CB 0.463 63.663 63.200 0.001 0.000 1.366 1233 S HN 0.633 nan 8.310 nan 0.000 0.717 1234 Y N -0.353 120.039 120.300 0.153 0.000 2.795 1234 Y HA 0.355 4.904 4.550 -0.000 0.000 0.274 1234 Y C 1.717 177.775 175.900 0.264 0.000 1.035 1234 Y CA 0.151 58.422 58.100 0.285 0.000 1.252 1234 Y CB 0.256 38.808 38.460 0.154 0.000 1.399 1234 Y HN 0.622 nan 8.280 nan 0.000 0.579 1235 A N 1.282 124.254 122.820 0.253 0.000 1.892 1235 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 1235 A C 2.023 179.667 177.584 0.099 0.000 1.188 1235 A CA 2.333 54.465 52.037 0.157 0.000 0.631 1235 A CB -0.938 18.111 19.000 0.081 0.000 0.822 1235 A HN 0.611 nan 8.150 nan 0.000 0.447 1236 I N -3.983 116.539 120.570 -0.080 0.000 2.394 1236 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 1236 I C 2.217 178.249 176.117 -0.142 0.000 1.136 1236 I CA 1.537 62.726 61.300 -0.185 0.000 1.425 1236 I CB -0.584 37.173 38.000 -0.405 0.000 1.079 1236 I HN 0.343 nan 8.210 nan 0.000 0.425 1237 Y N 1.384 121.778 120.300 0.156 0.000 2.243 1237 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 1237 Y C 2.749 178.731 175.900 0.138 0.000 1.124 1237 Y CA 1.064 59.251 58.100 0.145 0.000 1.159 1237 Y CB -0.788 37.770 38.460 0.164 0.000 1.008 1237 Y HN -0.078 nan 8.280 nan 0.000 0.527 1238 V N -0.613 119.480 119.914 0.298 0.000 2.343 1238 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 1238 V C 2.001 178.186 176.094 0.151 0.000 1.051 1238 V CA 1.963 64.386 62.300 0.206 0.000 1.036 1238 V CB -0.833 31.113 31.823 0.205 0.000 0.654 1238 V HN 0.420 nan 8.190 nan 0.000 0.451 1239 Y N 0.962 121.303 120.300 0.068 0.000 2.145 1239 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 1239 Y C 2.554 178.476 175.900 0.037 0.000 1.145 1239 Y CA 1.944 60.068 58.100 0.039 0.000 1.148 1239 Y CB -0.172 38.292 38.460 0.008 0.000 0.981 1239 Y HN 0.157 nan 8.280 nan 0.000 0.507 1240 K N -0.816 119.672 120.400 0.148 0.000 2.009 1240 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 1240 K C 1.976 178.583 176.600 0.012 0.000 1.049 1240 K CA 1.920 58.258 56.287 0.086 0.000 0.929 1240 K CB -0.612 31.959 32.500 0.119 0.000 0.714 1240 K HN 0.164 nan 8.250 nan 0.000 0.440 1241 V N 1.737 121.674 119.914 0.039 0.000 2.407 1241 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 1241 V C 2.193 178.256 176.094 -0.051 0.000 1.055 1241 V CA 1.414 63.720 62.300 0.010 0.000 1.049 1241 V CB -0.432 31.418 31.823 0.045 0.000 0.662 1241 V HN 0.291 nan 8.190 nan 0.000 0.455 1242 L N 0.479 121.644 121.223 -0.097 0.000 1.990 1242 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 1242 L C 2.389 179.161 176.870 -0.164 0.000 1.072 1242 L CA 2.057 56.810 54.840 -0.146 0.000 0.755 1242 L CB -0.884 41.014 42.059 -0.268 0.000 0.889 1242 L HN 0.140 nan 8.230 nan 0.000 0.432 1243 K N -0.144 120.110 120.400 -0.243 0.000 2.209 1243 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 1243 K C 2.085 178.635 176.600 -0.084 0.000 1.048 1243 K CA 1.415 57.602 56.287 -0.166 0.000 0.940 1243 K CB -0.368 32.037 32.500 -0.160 0.000 0.729 1243 K HN 0.635 nan 8.250 nan 0.000 0.451 1244 Q N 0.203 119.958 119.800 -0.075 0.000 2.083 1244 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 1244 Q C 2.146 178.087 176.000 -0.099 0.000 0.969 1244 Q CA 1.620 57.386 55.803 -0.062 0.000 0.838 1244 Q CB -0.095 28.616 28.738 -0.044 0.000 0.900 1244 Q HN 0.293 nan 8.270 nan 0.000 0.436 1245 V N -2.636 117.189 119.914 -0.148 0.000 2.649 1245 V HA -0.001 4.119 4.120 -0.000 0.000 0.248 1245 V C 0.574 176.394 176.094 -0.458 0.000 1.054 1245 V CA 0.986 63.106 62.300 -0.299 0.000 1.073 1245 V CB 0.034 31.657 31.823 -0.334 0.000 0.699 1245 V HN 0.270 nan 8.190 nan 0.000 0.463 1246 H N 0.189 119.226 119.070 -0.056 0.000 2.429 1246 H HA 0.393 4.949 4.556 -0.000 0.000 0.231 1246 H C -2.284 173.005 175.328 -0.066 0.000 1.416 1246 H CA -1.990 54.026 56.048 -0.054 0.000 1.443 1246 H CB 1.219 30.949 29.762 -0.053 0.000 1.591 1246 H HN 0.273 nan 8.280 nan 0.000 0.507 1247 P HA -0.172 nan 4.420 nan 0.000 0.218 1247 P C 0.527 177.837 177.300 0.016 0.000 1.150 1247 P CA 1.504 64.611 63.100 0.011 0.000 0.841 1247 P CB 0.436 32.145 31.700 0.014 0.000 0.784 1248 D N -2.139 118.279 120.400 0.031 0.000 2.559 1248 D HA 0.117 4.757 4.640 -0.000 0.000 0.234 1248 D C 0.046 176.351 176.300 0.008 0.000 1.226 1248 D CA 0.339 54.351 54.000 0.020 0.000 0.830 1248 D CB 0.108 40.919 40.800 0.017 0.000 1.028 1248 D HN 0.108 nan 8.370 nan 0.000 0.492 1249 T N -0.174 114.380 114.554 0.001 0.000 2.888 1249 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 1249 T C 0.493 175.187 174.700 -0.010 0.000 1.017 1249 T CA -0.645 61.444 62.100 -0.018 0.000 1.022 1249 T CB 2.385 71.227 68.868 -0.042 0.000 1.013 1249 T HN 0.074 nan 8.240 nan 0.000 0.465 1250 G N 0.511 109.321 108.800 0.017 0.000 2.932 1250 G HA2 0.812 4.772 3.960 -0.000 0.000 0.283 1250 G HA3 0.812 4.772 3.960 -0.000 0.000 0.283 1250 G C -1.491 173.447 174.900 0.065 0.000 1.336 1250 G CA -0.672 44.473 45.100 0.075 0.000 1.056 1250 G HN 0.786 nan 8.290 nan 0.000 0.522 1251 I N 0.445 121.087 120.570 0.120 0.000 2.610 1251 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 1251 I C 0.354 176.525 176.117 0.090 0.000 1.163 1251 I CA -0.709 60.645 61.300 0.091 0.000 1.044 1251 I CB 1.967 40.029 38.000 0.103 0.000 1.251 1251 I HN 0.693 nan 8.210 nan 0.000 0.424 1252 S N 3.924 119.658 115.700 0.056 0.000 2.584 1252 S HA 0.087 4.557 4.470 -0.000 0.000 0.270 1252 S C 1.270 175.899 174.600 0.048 0.000 1.346 1252 S CA 0.114 58.340 58.200 0.043 0.000 1.018 1252 S CB 1.429 64.646 63.200 0.028 0.000 0.899 1252 S HN 0.793 nan 8.310 nan 0.000 0.542 1253 S N 1.696 117.418 115.700 0.037 0.000 2.402 1253 S HA -0.104 4.365 4.470 -0.000 0.000 0.229 1253 S C 1.528 176.151 174.600 0.039 0.000 1.021 1253 S CA 0.728 58.950 58.200 0.038 0.000 0.974 1253 S CB -0.547 62.667 63.200 0.024 0.000 0.800 1253 S HN 0.776 nan 8.310 nan 0.000 0.484 1254 K N 1.431 121.850 120.400 0.032 0.000 2.147 1254 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 1254 K C 2.446 179.068 176.600 0.037 0.000 1.049 1254 K CA 1.131 57.437 56.287 0.031 0.000 0.936 1254 K CB -0.423 32.091 32.500 0.023 0.000 0.722 1254 K HN 0.520 nan 8.250 nan 0.000 0.446 1255 A N 1.017 123.860 122.820 0.039 0.000 1.898 1255 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 1255 A C 2.063 179.684 177.584 0.061 0.000 1.183 1255 A CA 1.084 53.146 52.037 0.040 0.000 0.622 1255 A CB -0.343 18.677 19.000 0.033 0.000 0.824 1255 A HN 0.192 nan 8.150 nan 0.000 0.444 1256 M N 0.235 119.879 119.600 0.074 0.000 2.106 1256 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 1256 M C 2.218 178.578 176.300 0.099 0.000 1.068 1256 M CA 2.121 57.480 55.300 0.098 0.000 1.100 1256 M CB -0.853 31.807 32.600 0.099 0.000 1.351 1256 M HN 0.375 nan 8.290 nan 0.000 0.404 1257 S N -0.183 115.564 115.700 0.078 0.000 2.353 1257 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 1257 S C 1.933 176.587 174.600 0.090 0.000 1.035 1257 S CA 1.724 59.970 58.200 0.077 0.000 1.025 1257 S CB -0.477 62.756 63.200 0.056 0.000 0.902 1257 S HN 0.598 nan 8.310 nan 0.000 0.440 1258 I N 1.279 121.896 120.570 0.079 0.000 2.335 1258 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 1258 I C 2.310 178.507 176.117 0.134 0.000 1.129 1258 I CA 0.906 62.258 61.300 0.087 0.000 1.402 1258 I CB -0.227 37.804 38.000 0.051 0.000 1.069 1258 I HN 0.356 nan 8.210 nan 0.000 0.424 1259 M N -0.221 119.460 119.600 0.135 0.000 2.229 1259 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 1259 M C 1.943 178.386 176.300 0.238 0.000 1.063 1259 M CA 1.474 56.893 55.300 0.198 0.000 1.114 1259 M CB -1.503 31.192 32.600 0.159 0.000 1.387 1259 M HN 0.218 nan 8.290 nan 0.000 0.420 1260 N N 0.158 118.974 118.700 0.192 0.000 2.216 1260 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 1260 N C 1.552 177.167 175.510 0.176 0.000 1.017 1260 N CA 1.363 54.537 53.050 0.207 0.000 0.861 1260 N CB 0.119 38.716 38.487 0.183 0.000 0.986 1260 N HN 0.164 nan 8.380 nan 0.000 0.428 1261 S N -0.265 115.529 115.700 0.158 0.000 2.383 1261 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 1261 S C 1.537 176.226 174.600 0.148 0.000 1.026 1261 S CA 0.511 58.791 58.200 0.133 0.000 0.981 1261 S CB -0.453 62.819 63.200 0.120 0.000 0.818 1261 S HN 0.432 nan 8.310 nan 0.000 0.472 1262 F N 3.094 123.066 119.950 0.035 0.000 2.046 1262 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 1262 F C 2.173 177.972 175.800 -0.000 0.000 1.123 1262 F CA 1.170 59.180 58.000 0.017 0.000 1.199 1262 F CB -0.963 38.043 39.000 0.010 0.000 0.972 1262 F HN -0.030 nan 8.300 nan 0.000 0.474 1263 V N 1.209 120.965 119.914 -0.264 0.000 2.255 1263 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 1263 V C 2.361 178.301 176.094 -0.257 0.000 1.051 1263 V CA 2.305 64.331 62.300 -0.456 0.000 1.018 1263 V CB -0.981 30.511 31.823 -0.552 0.000 0.641 1263 V HN 0.389 nan 8.190 nan 0.000 0.445 1264 N N -0.011 118.658 118.700 -0.052 0.000 2.149 1264 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 1264 N C 1.640 177.186 175.510 0.061 0.000 1.019 1264 N CA 1.751 54.838 53.050 0.061 0.000 0.857 1264 N CB -0.475 38.069 38.487 0.095 0.000 0.997 1264 N HN 0.593 nan 8.380 nan 0.000 0.426 1265 D N 0.569 120.965 120.400 -0.007 0.000 2.077 1265 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 1265 D C 1.969 178.240 176.300 -0.047 0.000 0.989 1265 D CA 0.908 54.905 54.000 -0.004 0.000 0.831 1265 D CB -0.239 40.568 40.800 0.011 0.000 0.979 1265 D HN -0.067 nan 8.370 nan 0.000 0.449 1266 V N 0.596 120.396 119.914 -0.190 0.000 2.392 1266 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 1266 V C 2.334 178.355 176.094 -0.122 0.000 1.059 1266 V CA 1.793 63.970 62.300 -0.205 0.000 1.051 1266 V CB -0.833 30.750 31.823 -0.400 0.000 0.658 1266 V HN 0.239 nan 8.190 nan 0.000 0.455 1267 F N 1.390 121.215 119.950 -0.207 0.000 2.065 1267 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 1267 F C 2.413 178.160 175.800 -0.088 0.000 1.112 1267 F CA 2.403 60.321 58.000 -0.137 0.000 1.212 1267 F CB -0.181 38.763 39.000 -0.092 0.000 0.975 1267 F HN 0.223 nan 8.300 nan 0.000 0.476 1268 E N -0.030 120.274 120.200 0.174 0.000 2.047 1268 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 1268 E C 2.317 178.880 176.600 -0.062 0.000 0.987 1268 E CA 1.217 57.668 56.400 0.085 0.000 0.799 1268 E CB -0.271 29.504 29.700 0.125 0.000 0.752 1268 E HN 0.422 nan 8.360 nan 0.000 0.449 1269 R N 0.591 121.057 120.500 -0.056 0.000 2.094 1269 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 1269 R C 2.468 178.693 176.300 -0.125 0.000 1.137 1269 R CA 1.413 57.469 56.100 -0.072 0.000 0.943 1269 R CB -0.615 29.651 30.300 -0.056 0.000 0.850 1269 R HN 0.237 nan 8.270 nan 0.000 0.433 1270 I N 0.633 121.094 120.570 -0.181 0.000 2.179 1270 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 1270 I C 2.683 178.644 176.117 -0.259 0.000 1.088 1270 I CA 1.308 62.480 61.300 -0.213 0.000 1.357 1270 I CB -0.430 37.425 38.000 -0.242 0.000 1.051 1270 I HN 0.199 nan 8.210 nan 0.000 0.409 1271 A N 0.790 123.387 122.820 -0.372 0.000 1.933 1271 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 1271 A C 2.411 179.864 177.584 -0.218 0.000 1.175 1271 A CA 1.837 53.661 52.037 -0.355 0.000 0.628 1271 A CB -1.362 17.338 19.000 -0.499 0.000 0.814 1271 A HN 0.473 nan 8.150 nan 0.000 0.444 1272 G N -0.554 108.146 108.800 -0.166 0.000 2.421 1272 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 1272 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 1272 G C 1.429 176.244 174.900 -0.142 0.000 1.171 1272 G CA 0.901 45.930 45.100 -0.118 0.000 0.775 1272 G HN 0.474 nan 8.290 nan 0.000 0.543 1273 E N 0.866 120.985 120.200 -0.135 0.000 2.085 1273 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 1273 E C 2.964 179.454 176.600 -0.183 0.000 0.994 1273 E CA 1.079 57.400 56.400 -0.132 0.000 0.801 1273 E CB -0.455 29.184 29.700 -0.102 0.000 0.743 1273 E HN 0.354 nan 8.360 nan 0.000 0.453 1274 A N 1.005 123.710 122.820 -0.191 0.000 1.883 1274 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 1274 A C 2.436 179.866 177.584 -0.258 0.000 1.186 1274 A CA 2.105 54.020 52.037 -0.204 0.000 0.624 1274 A CB -0.824 18.055 19.000 -0.202 0.000 0.822 1274 A HN 0.269 nan 8.150 nan 0.000 0.444 1275 S N -0.662 114.878 115.700 -0.267 0.000 2.359 1275 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 1275 S C 2.222 176.518 174.600 -0.506 0.000 1.039 1275 S CA 1.905 59.895 58.200 -0.349 0.000 1.042 1275 S CB -0.330 62.728 63.200 -0.237 0.000 0.915 1275 S HN 0.614 nan 8.310 nan 0.000 0.439 1276 R N -0.117 120.125 120.500 -0.430 0.000 2.075 1276 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 1276 R C 2.296 178.005 176.300 -0.986 0.000 1.126 1276 R CA 1.280 56.987 56.100 -0.656 0.000 0.963 1276 R CB -0.568 29.377 30.300 -0.591 0.000 0.858 1276 R HN 0.336 nan 8.270 nan 0.000 0.435 1277 L N 0.928 121.775 121.223 -0.627 0.000 2.043 1277 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 1277 L C 2.205 178.907 176.870 -0.279 0.000 1.075 1277 L CA 2.042 56.646 54.840 -0.393 0.000 0.752 1277 L CB -0.885 41.051 42.059 -0.204 0.000 0.891 1277 L HN 0.177 nan 8.230 nan 0.000 0.432 1278 A N -1.455 121.180 122.820 -0.308 0.000 1.865 1278 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 1278 A C 2.191 179.708 177.584 -0.112 0.000 1.191 1278 A CA 1.872 53.776 52.037 -0.222 0.000 0.623 1278 A CB -0.945 17.866 19.000 -0.315 0.000 0.826 1278 A HN 0.633 nan 8.150 nan 0.000 0.444 1279 H N -1.323 117.663 119.070 -0.141 0.000 2.353 1279 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 1279 H C 1.960 177.339 175.328 0.084 0.000 1.090 1279 H CA 1.517 57.540 56.048 -0.043 0.000 1.327 1279 H CB -0.858 28.879 29.762 -0.041 0.000 1.383 1279 H HN 0.780 nan 8.280 nan 0.000 0.508 1280 Y N 0.572 120.937 120.300 0.107 0.000 2.384 1280 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 1280 Y C 1.642 177.566 175.900 0.040 0.000 1.152 1280 Y CA 0.326 58.460 58.100 0.056 0.000 1.258 1280 Y CB 0.058 38.535 38.460 0.029 0.000 0.979 1280 Y HN 0.212 nan 8.280 nan 0.000 0.549 1281 N N 0.233 119.037 118.700 0.172 0.000 2.214 1281 N HA 0.032 4.772 4.740 -0.000 0.000 0.214 1281 N C -0.360 175.197 175.510 0.078 0.000 1.132 1281 N CA 0.174 53.285 53.050 0.102 0.000 0.856 1281 N CB 0.315 38.839 38.487 0.060 0.000 1.020 1281 N HN 0.229 nan 8.380 nan 0.000 0.509 1282 K N 0.876 121.338 120.400 0.102 0.000 3.156 1282 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 1282 K C -0.608 176.030 176.600 0.063 0.000 0.966 1282 K CA 0.645 56.983 56.287 0.085 0.000 0.719 1282 K CB -0.727 31.809 32.500 0.059 0.000 1.333 1282 K HN 0.100 nan 8.250 nan 0.000 0.468 1283 R N 0.195 120.731 120.500 0.061 0.000 2.494 1283 R HA 0.187 4.527 4.340 -0.000 0.000 0.305 1283 R C 0.946 177.266 176.300 0.034 0.000 0.959 1283 R CA -0.383 55.734 56.100 0.029 0.000 0.864 1283 R CB 1.606 31.905 30.300 -0.001 0.000 1.159 1283 R HN 0.257 nan 8.270 nan 0.000 0.446 1284 S N -0.500 115.217 115.700 0.029 0.000 2.575 1284 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 1284 S C 0.404 175.006 174.600 0.002 0.000 0.966 1284 S CA -0.154 58.066 58.200 0.034 0.000 0.911 1284 S CB 0.298 63.520 63.200 0.036 0.000 0.780 1284 S HN 0.446 nan 8.310 nan 0.000 0.514 1285 T N 2.562 117.106 114.554 -0.017 0.000 2.824 1285 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 1285 T C -0.436 174.231 174.700 -0.055 0.000 0.993 1285 T CA -0.527 61.556 62.100 -0.029 0.000 0.967 1285 T CB 1.449 70.307 68.868 -0.016 0.000 0.960 1285 T HN 0.192 nan 8.240 nan 0.000 0.441 1286 I N 4.102 124.632 120.570 -0.067 0.000 2.312 1286 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 1286 I C 1.100 177.177 176.117 -0.067 0.000 1.031 1286 I CA -0.389 60.858 61.300 -0.088 0.000 1.293 1286 I CB 0.893 38.828 38.000 -0.109 0.000 1.403 1286 I HN 0.729 nan 8.210 nan 0.000 0.484 1287 T N 0.712 115.229 114.554 -0.062 0.000 2.905 1287 T HA 0.207 4.557 4.350 -0.000 0.000 0.283 1287 T C 1.224 175.889 174.700 -0.057 0.000 1.031 1287 T CA -0.148 61.923 62.100 -0.048 0.000 1.002 1287 T CB 1.595 70.444 68.868 -0.031 0.000 1.200 1287 T HN 0.564 nan 8.240 nan 0.000 0.560 1288 S N 0.014 115.686 115.700 -0.047 0.000 2.420 1288 S HA -0.223 4.247 4.470 -0.000 0.000 0.237 1288 S C 2.019 176.590 174.600 -0.048 0.000 1.023 1288 S CA 1.201 59.370 58.200 -0.052 0.000 0.991 1288 S CB -0.752 62.425 63.200 -0.039 0.000 0.792 1288 S HN 0.794 nan 8.310 nan 0.000 0.488 1289 R N 1.199 121.676 120.500 -0.039 0.000 2.115 1289 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 1289 R C 2.011 178.282 176.300 -0.048 0.000 1.111 1289 R CA 1.522 57.600 56.100 -0.036 0.000 0.976 1289 R CB -0.093 30.192 30.300 -0.025 0.000 0.870 1289 R HN 0.475 nan 8.270 nan 0.000 0.445 1290 E N 0.678 120.840 120.200 -0.063 0.000 2.072 1290 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 1290 E C 2.047 178.591 176.600 -0.092 0.000 0.982 1290 E CA 0.652 57.003 56.400 -0.082 0.000 0.803 1290 E CB -0.244 29.392 29.700 -0.106 0.000 0.755 1290 E HN 0.323 nan 8.360 nan 0.000 0.453 1291 I N 1.582 122.093 120.570 -0.097 0.000 2.194 1291 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 1291 I C 2.582 178.646 176.117 -0.088 0.000 1.093 1291 I CA 1.413 62.647 61.300 -0.110 0.000 1.355 1291 I CB -1.014 36.919 38.000 -0.112 0.000 1.046 1291 I HN 0.226 nan 8.210 nan 0.000 0.413 1292 Q N 0.277 120.037 119.800 -0.066 0.000 2.119 1292 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 1292 Q C 2.086 178.059 176.000 -0.045 0.000 0.972 1292 Q CA 1.967 57.740 55.803 -0.050 0.000 0.847 1292 Q CB 0.130 28.847 28.738 -0.036 0.000 0.903 1292 Q HN 0.449 nan 8.270 nan 0.000 0.433 1293 T N 0.350 114.876 114.554 -0.047 0.000 2.777 1293 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 1293 T C 1.750 176.422 174.700 -0.046 0.000 1.040 1293 T CA 1.070 63.148 62.100 -0.038 0.000 1.141 1293 T CB -0.263 68.584 68.868 -0.035 0.000 0.868 1293 T HN 0.427 nan 8.240 nan 0.000 0.444 1294 A N 0.854 123.633 122.820 -0.068 0.000 1.972 1294 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 1294 A C 2.515 180.058 177.584 -0.068 0.000 1.169 1294 A CA 1.069 53.060 52.037 -0.078 0.000 0.635 1294 A CB -0.857 18.075 19.000 -0.113 0.000 0.810 1294 A HN 0.364 nan 8.150 nan 0.000 0.446 1295 V N -0.188 119.687 119.914 -0.066 0.000 2.548 1295 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 1295 V C 2.615 178.687 176.094 -0.037 0.000 1.055 1295 V CA 1.792 64.058 62.300 -0.055 0.000 1.065 1295 V CB -0.670 31.121 31.823 -0.053 0.000 0.681 1295 V HN 0.504 nan 8.190 nan 0.000 0.462 1296 R N -0.526 119.955 120.500 -0.032 0.000 2.090 1296 R HA 0.003 4.343 4.340 -0.000 0.000 0.228 1296 R C 2.264 178.553 176.300 -0.019 0.000 1.110 1296 R CA 1.097 57.183 56.100 -0.023 0.000 0.973 1296 R CB -0.343 29.945 30.300 -0.019 0.000 0.869 1296 R HN 0.409 nan 8.270 nan 0.000 0.440 1297 L N 0.429 121.639 121.223 -0.021 0.000 2.056 1297 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 1297 L C 2.344 179.206 176.870 -0.014 0.000 1.078 1297 L CA 0.786 55.618 54.840 -0.013 0.000 0.749 1297 L CB -0.231 41.821 42.059 -0.012 0.000 0.901 1297 L HN 0.163 nan 8.230 nan 0.000 0.433 1298 L N -0.709 120.499 121.223 -0.024 0.000 2.162 1298 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 1298 L C 0.813 177.675 176.870 -0.012 0.000 1.086 1298 L CA 1.141 55.968 54.840 -0.021 0.000 0.778 1298 L CB 0.064 42.101 42.059 -0.036 0.000 0.928 1298 L HN -0.054 nan 8.230 nan 0.000 0.446 1299 L N 0.844 122.058 121.223 -0.014 0.000 2.357 1299 L HA 0.377 4.716 4.340 -0.000 0.000 0.273 1299 L C -1.910 174.954 176.870 -0.009 0.000 1.080 1299 L CA -2.076 52.761 54.840 -0.006 0.000 0.803 1299 L CB 0.101 42.157 42.059 -0.006 0.000 1.174 1299 L HN -0.042 nan 8.230 nan 0.000 0.443 1300 P HA 0.054 nan 4.420 nan 0.000 0.272 1300 P C 0.809 178.092 177.300 -0.029 0.000 1.223 1300 P CA -0.024 63.068 63.100 -0.013 0.000 0.784 1300 P CB 0.858 32.553 31.700 -0.008 0.000 0.923 1301 G N 1.930 110.710 108.800 -0.034 0.000 2.853 1301 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.234 1301 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.234 1301 G C 1.457 176.304 174.900 -0.088 0.000 1.198 1301 G CA 1.456 46.526 45.100 -0.051 0.000 0.767 1301 G HN 0.532 nan 8.290 nan 0.000 0.657 1302 E N 0.238 120.371 120.200 -0.113 0.000 2.106 1302 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 1302 E C 2.700 179.146 176.600 -0.257 0.000 0.984 1302 E CA 0.531 56.800 56.400 -0.219 0.000 0.806 1302 E CB -0.411 29.169 29.700 -0.200 0.000 0.750 1302 E HN 0.502 nan 8.360 nan 0.000 0.458 1303 L N -0.363 120.790 121.223 -0.116 0.000 2.046 1303 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 1303 L C 2.366 179.217 176.870 -0.030 0.000 1.077 1303 L CA 1.198 56.010 54.840 -0.047 0.000 0.747 1303 L CB -0.519 41.541 42.059 0.001 0.000 0.896 1303 L HN 0.218 nan 8.230 nan 0.000 0.432 1304 A N -0.036 122.759 122.820 -0.042 0.000 1.883 1304 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 1304 A C 2.286 179.860 177.584 -0.017 0.000 1.186 1304 A CA 1.846 53.869 52.037 -0.025 0.000 0.624 1304 A CB -0.405 18.578 19.000 -0.029 0.000 0.822 1304 A HN 0.302 nan 8.150 nan 0.000 0.444 1305 K N -1.105 119.261 120.400 -0.055 0.000 2.020 1305 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 1305 K C 1.960 178.611 176.600 0.085 0.000 1.050 1305 K CA 2.021 58.293 56.287 -0.024 0.000 0.929 1305 K CB -0.430 32.016 32.500 -0.090 0.000 0.714 1305 K HN 0.773 nan 8.250 nan 0.000 0.443 1306 H N -0.569 118.499 119.070 -0.003 0.000 2.389 1306 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 1306 H C 2.148 177.472 175.328 -0.006 0.000 1.081 1306 H CA 0.510 56.556 56.048 -0.004 0.000 1.345 1306 H CB 0.059 29.820 29.762 -0.001 0.000 1.393 1306 H HN 0.294 nan 8.280 nan 0.000 0.520 1307 A N 0.750 123.639 122.820 0.114 0.000 1.877 1307 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 1307 A C 2.605 180.206 177.584 0.028 0.000 1.186 1307 A CA 1.564 53.631 52.037 0.050 0.000 0.620 1307 A CB -0.865 18.148 19.000 0.023 0.000 0.822 1307 A HN 0.207 nan 8.150 nan 0.000 0.443 1308 V N -0.522 119.407 119.914 0.026 0.000 2.392 1308 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 1308 V C 2.772 178.878 176.094 0.018 0.000 1.059 1308 V CA 2.276 64.584 62.300 0.012 0.000 1.051 1308 V CB -0.729 31.099 31.823 0.009 0.000 0.658 1308 V HN 0.605 nan 8.190 nan 0.000 0.455 1309 S N -0.912 114.811 115.700 0.039 0.000 2.355 1309 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 1309 S C 2.028 176.636 174.600 0.013 0.000 1.031 1309 S CA 1.217 59.435 58.200 0.030 0.000 0.993 1309 S CB -0.219 63.008 63.200 0.045 0.000 0.859 1309 S HN 0.619 nan 8.310 nan 0.000 0.453 1310 E N 0.246 120.453 120.200 0.012 0.000 2.153 1310 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 1310 E C 2.104 178.702 176.600 -0.005 0.000 0.988 1310 E CA 1.020 57.420 56.400 -0.000 0.000 0.811 1310 E CB -0.519 29.181 29.700 -0.000 0.000 0.746 1310 E HN 0.600 nan 8.360 nan 0.000 0.466 1311 G N 0.710 109.506 108.800 -0.006 0.000 2.394 1311 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 1311 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 1311 G C 1.683 176.576 174.900 -0.013 0.000 1.176 1311 G CA 1.160 46.249 45.100 -0.018 0.000 0.786 1311 G HN 0.195 nan 8.290 nan 0.000 0.533 1312 T N 0.580 115.132 114.554 -0.004 0.000 2.708 1312 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 1312 T C 2.211 176.916 174.700 0.009 0.000 1.037 1312 T CA 1.468 63.569 62.100 0.002 0.000 1.146 1312 T CB -0.172 68.700 68.868 0.005 0.000 0.865 1312 T HN 0.330 nan 8.240 nan 0.000 0.435 1313 K N 1.061 121.465 120.400 0.008 0.000 2.074 1313 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 1313 K C 2.437 179.049 176.600 0.021 0.000 1.048 1313 K CA 1.419 57.713 56.287 0.012 0.000 0.926 1313 K CB -0.311 32.192 32.500 0.005 0.000 0.713 1313 K HN 0.313 nan 8.250 nan 0.000 0.444 1314 A N 0.322 123.151 122.820 0.014 0.000 1.897 1314 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 1314 A C 2.221 179.834 177.584 0.048 0.000 1.181 1314 A CA 1.346 53.396 52.037 0.022 0.000 0.620 1314 A CB -0.493 18.502 19.000 -0.007 0.000 0.821 1314 A HN 0.163 nan 8.150 nan 0.000 0.443 1315 V N -0.084 119.846 119.914 0.027 0.000 2.295 1315 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 1315 V C 2.769 178.928 176.094 0.107 0.000 1.049 1315 V CA 2.534 64.868 62.300 0.056 0.000 1.024 1315 V CB -1.278 30.557 31.823 0.020 0.000 0.648 1315 V HN 0.610 nan 8.190 nan 0.000 0.447 1316 T N -0.211 114.383 114.554 0.065 0.000 2.622 1316 T HA -0.303 4.047 4.350 -0.000 0.000 0.266 1316 T C 1.948 176.689 174.700 0.068 0.000 1.047 1316 T CA 2.141 64.274 62.100 0.056 0.000 1.159 1316 T CB -0.291 68.597 68.868 0.033 0.000 0.863 1316 T HN 0.483 nan 8.240 nan 0.000 0.422 1317 K N -0.078 120.363 120.400 0.069 0.000 2.044 1317 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 1317 K C 2.230 178.893 176.600 0.104 0.000 1.049 1317 K CA 1.598 57.926 56.287 0.068 0.000 0.927 1317 K CB -0.416 32.121 32.500 0.061 0.000 0.713 1317 K HN 0.462 nan 8.250 nan 0.000 0.443 1318 Y N 1.140 121.440 120.300 -0.000 0.000 2.333 1318 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 1318 Y C 2.175 178.075 175.900 0.000 0.000 1.144 1318 Y CA 1.907 60.007 58.100 0.001 0.000 1.228 1318 Y CB -0.370 38.090 38.460 0.000 0.000 0.985 1318 Y HN 0.056 nan 8.280 nan 0.000 0.542 1319 T N -0.926 113.691 114.554 0.104 0.000 2.951 1319 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 1319 T C 1.898 176.559 174.700 -0.064 0.000 1.073 1319 T CA 1.539 63.643 62.100 0.007 0.000 1.134 1319 T CB -0.357 68.553 68.868 0.069 0.000 0.884 1319 T HN 0.586 nan 8.240 nan 0.000 0.479 1320 S N -0.141 115.533 115.700 -0.042 0.000 2.548 1320 S HA 0.566 5.036 4.470 -0.000 0.000 0.215 1320 S C 0.917 175.476 174.600 -0.068 0.000 0.976 1320 S CA 0.027 58.201 58.200 -0.044 0.000 0.908 1320 S CB 0.157 63.348 63.200 -0.015 0.000 0.781 1320 S HN 0.449 nan 8.310 nan 0.000 0.519 1321 A N 1.621 124.376 122.820 -0.109 0.000 2.806 1321 A HA 0.771 5.091 4.320 -0.000 0.000 0.254 1321 A C 0.155 177.632 177.584 -0.179 0.000 1.437 1321 A CA -0.657 51.311 52.037 -0.114 0.000 0.903 1321 A CB 0.611 19.566 19.000 -0.075 0.000 1.609 1321 A HN 0.227 nan 8.150 nan 0.000 0.505 1322 K N 0.000 120.307 120.400 -0.155 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 1322 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543