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 1p3o_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 0.000 176.577 176.600 -0.039 0.000 0.988 1231 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1231 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 1232 E N 1.894 122.060 120.200 -0.058 0.000 2.366 1232 E HA 0.319 4.668 4.350 -0.000 0.000 0.266 1232 E C -0.078 176.468 176.600 -0.091 0.000 1.051 1232 E CA -0.394 55.956 56.400 -0.083 0.000 0.884 1232 E CB 1.263 30.889 29.700 -0.123 0.000 1.006 1232 E HN 0.699 nan 8.360 nan 0.000 0.417 1233 S N 1.119 116.767 115.700 -0.087 0.000 2.685 1233 S HA 0.291 4.761 4.470 -0.000 0.000 0.282 1233 S C -0.577 173.999 174.600 -0.041 0.000 1.159 1233 S CA -0.773 57.407 58.200 -0.033 0.000 0.833 1233 S CB 0.399 63.625 63.200 0.043 0.000 1.151 1233 S HN 0.545 nan 8.310 nan 0.000 0.485 1234 Y N 0.704 121.078 120.300 0.122 0.000 2.468 1234 Y HA 0.410 4.960 4.550 -0.000 0.000 0.268 1234 Y C 2.358 178.400 175.900 0.237 0.000 1.177 1234 Y CA 0.197 58.443 58.100 0.244 0.000 1.265 1234 Y CB -0.440 38.115 38.460 0.158 0.000 1.103 1234 Y HN 0.870 nan 8.280 nan 0.000 0.522 1235 A N 1.503 124.466 122.820 0.238 0.000 1.881 1235 A HA -0.296 4.023 4.320 -0.000 0.000 0.219 1235 A C 2.227 179.877 177.584 0.111 0.000 1.215 1235 A CA 2.574 54.704 52.037 0.154 0.000 0.648 1235 A CB -1.177 17.866 19.000 0.071 0.000 0.832 1235 A HN 0.642 nan 8.150 nan 0.000 0.455 1236 I N -3.501 117.027 120.570 -0.070 0.000 2.208 1236 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 1236 I C 2.384 178.445 176.117 -0.094 0.000 1.097 1236 I CA 2.213 63.410 61.300 -0.172 0.000 1.363 1236 I CB -0.849 36.898 38.000 -0.421 0.000 1.051 1236 I HN 0.407 nan 8.210 nan 0.000 0.413 1237 Y N 1.317 121.707 120.300 0.150 0.000 2.242 1237 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 1237 Y C 2.773 178.764 175.900 0.152 0.000 1.137 1237 Y CA 1.150 59.341 58.100 0.151 0.000 1.181 1237 Y CB -0.803 37.765 38.460 0.180 0.000 0.989 1237 Y HN -0.032 nan 8.280 nan 0.000 0.527 1238 V N -0.857 119.247 119.914 0.317 0.000 2.407 1238 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 1238 V C 1.964 178.158 176.094 0.167 0.000 1.055 1238 V CA 1.833 64.267 62.300 0.223 0.000 1.049 1238 V CB -0.726 31.228 31.823 0.217 0.000 0.662 1238 V HN 0.428 nan 8.190 nan 0.000 0.455 1239 Y N 0.870 121.217 120.300 0.078 0.000 2.200 1239 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 1239 Y C 2.497 178.425 175.900 0.047 0.000 1.137 1239 Y CA 1.769 59.897 58.100 0.047 0.000 1.163 1239 Y CB -0.083 38.385 38.460 0.014 0.000 0.988 1239 Y HN 0.165 nan 8.280 nan 0.000 0.518 1240 K N -0.823 119.668 120.400 0.151 0.000 2.009 1240 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 1240 K C 1.948 178.562 176.600 0.024 0.000 1.049 1240 K CA 1.835 58.178 56.287 0.093 0.000 0.929 1240 K CB -0.530 32.046 32.500 0.127 0.000 0.714 1240 K HN 0.140 nan 8.250 nan 0.000 0.440 1241 V N 1.661 121.605 119.914 0.050 0.000 2.407 1241 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 1241 V C 2.151 178.227 176.094 -0.029 0.000 1.055 1241 V CA 1.306 63.621 62.300 0.025 0.000 1.049 1241 V CB -0.392 31.467 31.823 0.060 0.000 0.662 1241 V HN 0.279 nan 8.190 nan 0.000 0.455 1242 L N 0.332 121.509 121.223 -0.076 0.000 2.012 1242 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 1242 L C 2.348 179.131 176.870 -0.145 0.000 1.073 1242 L CA 1.994 56.761 54.840 -0.123 0.000 0.748 1242 L CB -0.821 41.097 42.059 -0.235 0.000 0.891 1242 L HN 0.117 nan 8.230 nan 0.000 0.431 1243 K N -0.166 120.104 120.400 -0.217 0.000 2.280 1243 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 1243 K C 2.084 178.643 176.600 -0.068 0.000 1.047 1243 K CA 1.206 57.405 56.287 -0.147 0.000 0.942 1243 K CB -0.305 32.117 32.500 -0.130 0.000 0.739 1243 K HN 0.614 nan 8.250 nan 0.000 0.457 1244 Q N 0.125 119.891 119.800 -0.057 0.000 2.096 1244 Q HA -0.083 4.257 4.340 -0.000 0.000 0.197 1244 Q C 2.163 178.118 176.000 -0.075 0.000 0.964 1244 Q CA 1.515 57.292 55.803 -0.044 0.000 0.838 1244 Q CB -0.020 28.702 28.738 -0.026 0.000 0.906 1244 Q HN 0.263 nan 8.270 nan 0.000 0.444 1245 V N -1.907 117.940 119.914 -0.111 0.000 2.283 1245 V HA -0.036 4.084 4.120 -0.000 0.000 0.239 1245 V C 0.840 176.747 176.094 -0.311 0.000 1.035 1245 V CA 0.964 63.127 62.300 -0.229 0.000 1.018 1245 V CB -0.509 31.145 31.823 -0.283 0.000 0.658 1245 V HN 0.239 nan 8.190 nan 0.000 0.459 1246 H N 1.653 120.697 119.070 -0.044 0.000 2.746 1246 H HA 0.383 4.939 4.556 -0.000 0.000 0.269 1246 H C -1.991 173.304 175.328 -0.055 0.000 1.248 1246 H CA -2.041 53.981 56.048 -0.043 0.000 1.258 1246 H CB 1.075 30.812 29.762 -0.043 0.000 1.441 1246 H HN 0.357 nan 8.280 nan 0.000 0.508 1247 P HA -0.121 nan 4.420 nan 0.000 0.219 1247 P C 0.485 177.796 177.300 0.018 0.000 1.146 1247 P CA 1.217 64.326 63.100 0.015 0.000 0.808 1247 P CB 0.474 32.181 31.700 0.012 0.000 0.779 1248 D N -1.506 118.914 120.400 0.034 0.000 2.643 1248 D HA 0.118 4.758 4.640 -0.000 0.000 0.244 1248 D C -0.091 176.216 176.300 0.012 0.000 1.257 1248 D CA 0.340 54.354 54.000 0.023 0.000 0.831 1248 D CB 0.173 40.986 40.800 0.022 0.000 1.043 1248 D HN 0.103 nan 8.370 nan 0.000 0.488 1249 T N -0.229 114.327 114.554 0.003 0.000 2.856 1249 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 1249 T C 0.523 175.212 174.700 -0.019 0.000 1.008 1249 T CA -0.692 61.397 62.100 -0.019 0.000 0.997 1249 T CB 2.472 71.310 68.868 -0.049 0.000 0.992 1249 T HN 0.056 nan 8.240 nan 0.000 0.454 1250 G N 0.747 109.555 108.800 0.014 0.000 2.887 1250 G HA2 0.820 4.780 3.960 -0.000 0.000 0.277 1250 G HA3 0.820 4.780 3.960 -0.000 0.000 0.277 1250 G C -1.382 173.554 174.900 0.061 0.000 1.346 1250 G CA -0.711 44.432 45.100 0.071 0.000 1.058 1250 G HN 0.793 nan 8.290 nan 0.000 0.535 1251 I N 0.155 120.801 120.570 0.126 0.000 2.607 1251 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 1251 I C 0.364 176.538 176.117 0.095 0.000 1.129 1251 I CA -0.753 60.602 61.300 0.092 0.000 1.042 1251 I CB 2.103 40.165 38.000 0.104 0.000 1.242 1251 I HN 0.699 nan 8.210 nan 0.000 0.421 1252 S N 4.153 119.887 115.700 0.058 0.000 2.600 1252 S HA 0.151 4.621 4.470 -0.000 0.000 0.265 1252 S C 1.058 175.686 174.600 0.048 0.000 1.325 1252 S CA 0.232 58.459 58.200 0.045 0.000 1.002 1252 S CB 1.700 64.917 63.200 0.028 0.000 0.921 1252 S HN 0.728 nan 8.310 nan 0.000 0.554 1253 S N 1.173 116.894 115.700 0.036 0.000 2.359 1253 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 1253 S C 1.842 176.463 174.600 0.036 0.000 1.035 1253 S CA 1.670 59.890 58.200 0.033 0.000 1.018 1253 S CB -0.620 62.593 63.200 0.021 0.000 0.876 1253 S HN 0.781 nan 8.310 nan 0.000 0.448 1254 K N 0.793 121.210 120.400 0.029 0.000 2.057 1254 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 1254 K C 2.373 178.993 176.600 0.034 0.000 1.049 1254 K CA 1.172 57.476 56.287 0.028 0.000 0.931 1254 K CB -0.356 32.156 32.500 0.020 0.000 0.714 1254 K HN 0.380 nan 8.250 nan 0.000 0.440 1255 A N 1.374 124.214 122.820 0.033 0.000 1.883 1255 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 1255 A C 2.155 179.772 177.584 0.054 0.000 1.186 1255 A CA 1.811 53.869 52.037 0.035 0.000 0.624 1255 A CB -0.477 18.541 19.000 0.029 0.000 0.822 1255 A HN 0.287 nan 8.150 nan 0.000 0.444 1256 M N -0.124 119.517 119.600 0.069 0.000 2.159 1256 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 1256 M C 2.183 178.538 176.300 0.092 0.000 1.063 1256 M CA 2.129 57.484 55.300 0.093 0.000 1.110 1256 M CB -0.743 31.917 32.600 0.101 0.000 1.374 1256 M HN 0.352 nan 8.290 nan 0.000 0.411 1257 S N 0.072 115.815 115.700 0.072 0.000 2.353 1257 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 1257 S C 1.924 176.573 174.600 0.081 0.000 1.035 1257 S CA 1.798 60.040 58.200 0.070 0.000 1.025 1257 S CB -0.496 62.735 63.200 0.051 0.000 0.902 1257 S HN 0.611 nan 8.310 nan 0.000 0.440 1258 I N 1.380 121.991 120.570 0.069 0.000 2.151 1258 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 1258 I C 2.540 178.724 176.117 0.113 0.000 1.080 1258 I CA 1.287 62.630 61.300 0.072 0.000 1.339 1258 I CB -0.328 37.695 38.000 0.038 0.000 1.039 1258 I HN 0.367 nan 8.210 nan 0.000 0.409 1259 M N -0.054 119.614 119.600 0.114 0.000 2.108 1259 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 1259 M C 2.083 178.502 176.300 0.198 0.000 1.066 1259 M CA 1.740 57.143 55.300 0.172 0.000 1.107 1259 M CB -1.765 30.922 32.600 0.145 0.000 1.356 1259 M HN 0.278 nan 8.290 nan 0.000 0.406 1260 N N 0.358 119.155 118.700 0.163 0.000 2.166 1260 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 1260 N C 1.586 177.179 175.510 0.140 0.000 1.019 1260 N CA 1.763 54.917 53.050 0.173 0.000 0.856 1260 N CB -0.006 38.583 38.487 0.170 0.000 0.993 1260 N HN 0.193 nan 8.380 nan 0.000 0.426 1261 S N -0.358 115.422 115.700 0.133 0.000 2.368 1261 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 1261 S C 1.521 176.204 174.600 0.138 0.000 1.030 1261 S CA 0.807 59.077 58.200 0.117 0.000 0.999 1261 S CB -0.564 62.700 63.200 0.107 0.000 0.844 1261 S HN 0.459 nan 8.310 nan 0.000 0.459 1262 F N 2.929 122.884 119.950 0.009 0.000 2.043 1262 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 1262 F C 2.186 177.965 175.800 -0.034 0.000 1.121 1262 F CA 1.273 59.269 58.000 -0.007 0.000 1.199 1262 F CB -1.008 37.986 39.000 -0.010 0.000 0.968 1262 F HN -0.016 nan 8.300 nan 0.000 0.478 1263 V N 1.103 120.869 119.914 -0.247 0.000 2.287 1263 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 1263 V C 2.358 178.271 176.094 -0.303 0.000 1.053 1263 V CA 2.274 64.288 62.300 -0.477 0.000 1.027 1263 V CB -0.935 30.480 31.823 -0.679 0.000 0.646 1263 V HN 0.401 nan 8.190 nan 0.000 0.447 1264 N N 0.010 118.636 118.700 -0.123 0.000 2.166 1264 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 1264 N C 1.686 177.214 175.510 0.031 0.000 1.019 1264 N CA 1.676 54.722 53.050 -0.008 0.000 0.856 1264 N CB -0.410 38.104 38.487 0.044 0.000 0.993 1264 N HN 0.570 nan 8.380 nan 0.000 0.426 1265 D N 0.926 121.320 120.400 -0.010 0.000 2.078 1265 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 1265 D C 1.930 178.212 176.300 -0.030 0.000 0.990 1265 D CA 0.833 54.836 54.000 0.006 0.000 0.827 1265 D CB -0.164 40.656 40.800 0.033 0.000 0.975 1265 D HN -0.068 nan 8.370 nan 0.000 0.451 1266 V N 0.494 120.313 119.914 -0.158 0.000 2.490 1266 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 1266 V C 2.292 178.329 176.094 -0.094 0.000 1.061 1266 V CA 1.596 63.787 62.300 -0.182 0.000 1.064 1266 V CB -0.783 30.802 31.823 -0.396 0.000 0.670 1266 V HN 0.228 nan 8.190 nan 0.000 0.461 1267 F N 1.307 121.139 119.950 -0.196 0.000 2.075 1267 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 1267 F C 2.409 178.160 175.800 -0.083 0.000 1.113 1267 F CA 2.251 60.172 58.000 -0.132 0.000 1.218 1267 F CB -0.123 38.818 39.000 -0.098 0.000 0.984 1267 F HN 0.154 nan 8.300 nan 0.000 0.472 1268 E N 0.100 120.467 120.200 0.278 0.000 2.038 1268 E HA -0.247 4.102 4.350 -0.000 0.000 0.195 1268 E C 2.303 178.896 176.600 -0.011 0.000 1.000 1268 E CA 1.647 58.142 56.400 0.157 0.000 0.803 1268 E CB -0.198 29.585 29.700 0.139 0.000 0.750 1268 E HN 0.424 nan 8.360 nan 0.000 0.448 1269 R N 0.316 120.802 120.500 -0.024 0.000 2.083 1269 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 1269 R C 2.456 178.696 176.300 -0.101 0.000 1.137 1269 R CA 1.306 57.376 56.100 -0.050 0.000 0.951 1269 R CB -0.479 29.798 30.300 -0.037 0.000 0.851 1269 R HN 0.242 nan 8.270 nan 0.000 0.434 1270 I N 0.681 121.159 120.570 -0.154 0.000 2.142 1270 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 1270 I C 2.710 178.681 176.117 -0.244 0.000 1.078 1270 I CA 1.286 62.468 61.300 -0.196 0.000 1.343 1270 I CB -0.503 37.358 38.000 -0.231 0.000 1.046 1270 I HN 0.188 nan 8.210 nan 0.000 0.405 1271 A N 0.955 123.560 122.820 -0.358 0.000 1.908 1271 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 1271 A C 2.410 179.882 177.584 -0.186 0.000 1.181 1271 A CA 2.106 53.940 52.037 -0.338 0.000 0.627 1271 A CB -1.508 17.224 19.000 -0.447 0.000 0.818 1271 A HN 0.496 nan 8.150 nan 0.000 0.445 1272 G N -0.645 108.077 108.800 -0.129 0.000 2.421 1272 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 1272 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 1272 G C 1.416 176.251 174.900 -0.109 0.000 1.171 1272 G CA 0.956 46.006 45.100 -0.083 0.000 0.775 1272 G HN 0.474 nan 8.290 nan 0.000 0.543 1273 E N 0.930 121.062 120.200 -0.114 0.000 2.085 1273 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 1273 E C 2.968 179.462 176.600 -0.176 0.000 0.994 1273 E CA 1.143 57.468 56.400 -0.126 0.000 0.801 1273 E CB -0.613 29.027 29.700 -0.100 0.000 0.743 1273 E HN 0.347 nan 8.360 nan 0.000 0.453 1274 A N 1.028 123.744 122.820 -0.173 0.000 1.865 1274 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 1274 A C 2.463 179.914 177.584 -0.221 0.000 1.191 1274 A CA 2.279 54.203 52.037 -0.187 0.000 0.623 1274 A CB -0.959 17.930 19.000 -0.185 0.000 0.826 1274 A HN 0.279 nan 8.150 nan 0.000 0.444 1275 S N -0.669 114.911 115.700 -0.200 0.000 2.369 1275 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 1275 S C 2.213 176.646 174.600 -0.278 0.000 1.043 1275 S CA 2.002 60.074 58.200 -0.213 0.000 1.074 1275 S CB -0.358 62.783 63.200 -0.099 0.000 0.962 1275 S HN 0.627 nan 8.310 nan 0.000 0.433 1276 R N -0.008 120.335 120.500 -0.262 0.000 2.073 1276 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 1276 R C 2.347 178.129 176.300 -0.862 0.000 1.134 1276 R CA 1.498 57.297 56.100 -0.501 0.000 0.952 1276 R CB -0.768 29.158 30.300 -0.623 0.000 0.850 1276 R HN 0.343 nan 8.270 nan 0.000 0.433 1277 L N 1.041 121.881 121.223 -0.639 0.000 2.021 1277 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 1277 L C 2.302 179.020 176.870 -0.254 0.000 1.074 1277 L CA 2.182 56.774 54.840 -0.413 0.000 0.760 1277 L CB -0.819 41.108 42.059 -0.222 0.000 0.889 1277 L HN 0.229 nan 8.230 nan 0.000 0.433 1278 A N -1.721 120.936 122.820 -0.271 0.000 1.877 1278 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 1278 A C 2.208 179.700 177.584 -0.153 0.000 1.186 1278 A CA 1.823 53.725 52.037 -0.225 0.000 0.620 1278 A CB -0.911 17.897 19.000 -0.319 0.000 0.822 1278 A HN 0.657 nan 8.150 nan 0.000 0.443 1279 H N -1.348 117.679 119.070 -0.071 0.000 2.321 1279 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 1279 H C 1.991 177.420 175.328 0.168 0.000 1.087 1279 H CA 1.683 57.753 56.048 0.037 0.000 1.319 1279 H CB -0.791 29.004 29.762 0.054 0.000 1.379 1279 H HN 0.772 nan 8.280 nan 0.000 0.501 1280 Y N 0.778 121.146 120.300 0.113 0.000 2.348 1280 Y HA -0.169 4.381 4.550 -0.000 0.000 0.285 1280 Y C 1.314 177.236 175.900 0.036 0.000 1.173 1280 Y CA 0.395 58.530 58.100 0.059 0.000 1.263 1280 Y CB 0.032 38.512 38.460 0.034 0.000 0.974 1280 Y HN 0.243 nan 8.280 nan 0.000 0.547 1281 N N 0.080 118.884 118.700 0.173 0.000 2.275 1281 N HA 0.058 4.798 4.740 -0.000 0.000 0.236 1281 N C -0.430 175.120 175.510 0.066 0.000 1.154 1281 N CA 0.077 53.183 53.050 0.094 0.000 0.866 1281 N CB 0.445 38.965 38.487 0.055 0.000 1.093 1281 N HN 0.220 nan 8.380 nan 0.000 0.515 1282 K N 0.952 121.407 120.400 0.093 0.000 3.156 1282 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 1282 K C -0.481 176.144 176.600 0.042 0.000 0.966 1282 K CA 0.712 57.046 56.287 0.078 0.000 0.719 1282 K CB -0.764 31.772 32.500 0.059 0.000 1.333 1282 K HN 0.177 nan 8.250 nan 0.000 0.468 1283 R N 0.115 120.623 120.500 0.014 0.000 2.589 1283 R HA 0.229 4.569 4.340 -0.000 0.000 0.293 1283 R C 1.048 177.318 176.300 -0.050 0.000 0.963 1283 R CA -0.262 55.825 56.100 -0.021 0.000 0.905 1283 R CB 1.668 31.943 30.300 -0.042 0.000 1.144 1283 R HN 0.277 nan 8.270 nan 0.000 0.459 1284 S N -0.995 114.683 115.700 -0.038 0.000 2.539 1284 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 1284 S C 0.203 174.766 174.600 -0.061 0.000 0.987 1284 S CA -0.276 57.898 58.200 -0.044 0.000 0.929 1284 S CB 0.444 63.641 63.200 -0.005 0.000 0.832 1284 S HN 0.455 nan 8.310 nan 0.000 0.492 1285 T N 2.630 117.145 114.554 -0.064 0.000 2.807 1285 T HA 0.556 4.906 4.350 -0.000 0.000 0.279 1285 T C -0.498 174.152 174.700 -0.083 0.000 0.993 1285 T CA -0.448 61.615 62.100 -0.062 0.000 0.970 1285 T CB 1.417 70.260 68.868 -0.040 0.000 0.950 1285 T HN 0.224 nan 8.240 nan 0.000 0.441 1286 I N 4.180 124.697 120.570 -0.089 0.000 2.297 1286 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 1286 I C 1.144 177.212 176.117 -0.082 0.000 1.033 1286 I CA -0.396 60.843 61.300 -0.103 0.000 1.253 1286 I CB 0.916 38.844 38.000 -0.120 0.000 1.396 1286 I HN 0.738 nan 8.210 nan 0.000 0.476 1287 T N 0.689 115.198 114.554 -0.075 0.000 2.922 1287 T HA 0.208 4.558 4.350 -0.000 0.000 0.281 1287 T C 1.297 175.955 174.700 -0.069 0.000 1.005 1287 T CA -0.178 61.885 62.100 -0.062 0.000 0.982 1287 T CB 1.467 70.308 68.868 -0.045 0.000 1.158 1287 T HN 0.555 nan 8.240 nan 0.000 0.566 1288 S N -0.177 115.487 115.700 -0.060 0.000 2.419 1288 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 1288 S C 2.005 176.570 174.600 -0.058 0.000 1.019 1288 S CA 1.071 59.233 58.200 -0.063 0.000 0.982 1288 S CB -0.712 62.458 63.200 -0.050 0.000 0.789 1288 S HN 0.780 nan 8.310 nan 0.000 0.490 1289 R N 1.240 121.710 120.500 -0.049 0.000 2.090 1289 R HA -0.038 4.301 4.340 -0.000 0.000 0.228 1289 R C 2.009 178.275 176.300 -0.056 0.000 1.110 1289 R CA 1.351 57.424 56.100 -0.044 0.000 0.973 1289 R CB -0.078 30.202 30.300 -0.033 0.000 0.869 1289 R HN 0.428 nan 8.270 nan 0.000 0.440 1290 E N 0.939 121.097 120.200 -0.071 0.000 2.047 1290 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 1290 E C 2.066 178.608 176.600 -0.096 0.000 0.987 1290 E CA 0.769 57.116 56.400 -0.088 0.000 0.799 1290 E CB -0.302 29.331 29.700 -0.112 0.000 0.752 1290 E HN 0.322 nan 8.360 nan 0.000 0.449 1291 I N 1.617 122.124 120.570 -0.105 0.000 2.185 1291 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 1291 I C 2.580 178.643 176.117 -0.090 0.000 1.088 1291 I CA 1.426 62.657 61.300 -0.116 0.000 1.347 1291 I CB -1.074 36.854 38.000 -0.119 0.000 1.041 1291 I HN 0.234 nan 8.210 nan 0.000 0.415 1292 Q N 0.398 120.156 119.800 -0.069 0.000 2.016 1292 Q HA -0.178 4.161 4.340 -0.000 0.000 0.200 1292 Q C 2.178 178.150 176.000 -0.046 0.000 0.978 1292 Q CA 2.469 58.242 55.803 -0.051 0.000 0.833 1292 Q CB 0.055 28.770 28.738 -0.038 0.000 0.895 1292 Q HN 0.457 nan 8.270 nan 0.000 0.427 1293 T N 0.718 115.244 114.554 -0.046 0.000 2.788 1293 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 1293 T C 1.751 176.424 174.700 -0.046 0.000 1.044 1293 T CA 1.110 63.187 62.100 -0.038 0.000 1.139 1293 T CB -0.350 68.498 68.868 -0.034 0.000 0.867 1293 T HN 0.442 nan 8.240 nan 0.000 0.454 1294 A N 1.080 123.859 122.820 -0.068 0.000 1.877 1294 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 1294 A C 2.595 180.140 177.584 -0.064 0.000 1.186 1294 A CA 1.421 53.411 52.037 -0.078 0.000 0.620 1294 A CB -1.121 17.812 19.000 -0.111 0.000 0.822 1294 A HN 0.346 nan 8.150 nan 0.000 0.443 1295 V N 0.214 120.089 119.914 -0.066 0.000 2.392 1295 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 1295 V C 2.686 178.760 176.094 -0.032 0.000 1.059 1295 V CA 2.226 64.494 62.300 -0.052 0.000 1.051 1295 V CB -0.793 31.000 31.823 -0.049 0.000 0.658 1295 V HN 0.505 nan 8.190 nan 0.000 0.455 1296 R N -0.608 119.876 120.500 -0.027 0.000 2.092 1296 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 1296 R C 2.226 178.519 176.300 -0.013 0.000 1.119 1296 R CA 1.241 57.332 56.100 -0.015 0.000 0.970 1296 R CB -0.372 29.921 30.300 -0.011 0.000 0.864 1296 R HN 0.441 nan 8.270 nan 0.000 0.440 1297 L N 0.090 121.303 121.223 -0.016 0.000 2.109 1297 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 1297 L C 2.322 179.186 176.870 -0.009 0.000 1.086 1297 L CA 0.622 55.457 54.840 -0.009 0.000 0.760 1297 L CB -0.268 41.786 42.059 -0.009 0.000 0.910 1297 L HN 0.128 nan 8.230 nan 0.000 0.437 1298 L N -0.613 120.599 121.223 -0.019 0.000 2.162 1298 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 1298 L C 0.765 177.631 176.870 -0.007 0.000 1.086 1298 L CA 1.152 55.982 54.840 -0.016 0.000 0.778 1298 L CB 0.124 42.164 42.059 -0.032 0.000 0.928 1298 L HN -0.027 nan 8.230 nan 0.000 0.446 1299 L N 0.496 121.714 121.223 -0.008 0.000 2.343 1299 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 1299 L C -2.013 174.856 176.870 -0.002 0.000 1.056 1299 L CA -2.116 52.725 54.840 0.000 0.000 0.804 1299 L CB 0.292 42.351 42.059 0.001 0.000 1.203 1299 L HN -0.080 nan 8.230 nan 0.000 0.440 1300 P HA 0.116 nan 4.420 nan 0.000 0.274 1300 P C 0.727 178.015 177.300 -0.020 0.000 1.246 1300 P CA -0.096 62.999 63.100 -0.007 0.000 0.795 1300 P CB 0.730 32.427 31.700 -0.005 0.000 1.006 1301 G N 1.459 110.244 108.800 -0.024 0.000 3.809 1301 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.276 1301 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.276 1301 G C 1.362 176.225 174.900 -0.062 0.000 0.867 1301 G CA 1.411 46.489 45.100 -0.037 0.000 0.724 1301 G HN 0.520 nan 8.290 nan 0.000 1.380 1302 E N 0.261 120.402 120.200 -0.100 0.000 2.153 1302 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 1302 E C 2.771 179.253 176.600 -0.198 0.000 0.988 1302 E CA 0.785 57.066 56.400 -0.199 0.000 0.811 1302 E CB -0.373 29.175 29.700 -0.253 0.000 0.746 1302 E HN 0.506 nan 8.360 nan 0.000 0.466 1303 L N -0.517 120.648 121.223 -0.097 0.000 2.042 1303 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 1303 L C 2.345 179.213 176.870 -0.004 0.000 1.076 1303 L CA 1.313 56.131 54.840 -0.036 0.000 0.749 1303 L CB -0.528 41.531 42.059 0.001 0.000 0.893 1303 L HN 0.195 nan 8.230 nan 0.000 0.432 1304 A N -0.173 122.640 122.820 -0.012 0.000 1.873 1304 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 1304 A C 2.328 179.925 177.584 0.023 0.000 1.186 1304 A CA 1.856 53.895 52.037 0.003 0.000 0.616 1304 A CB -0.449 18.547 19.000 -0.005 0.000 0.823 1304 A HN 0.265 nan 8.150 nan 0.000 0.442 1305 K N -1.012 119.394 120.400 0.010 0.000 2.089 1305 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 1305 K C 1.893 178.598 176.600 0.175 0.000 1.048 1305 K CA 2.108 58.429 56.287 0.056 0.000 0.926 1305 K CB -0.315 32.193 32.500 0.013 0.000 0.714 1305 K HN 0.798 nan 8.250 nan 0.000 0.448 1306 H N -1.629 117.440 119.070 -0.002 0.000 2.415 1306 H HA 0.052 4.608 4.556 -0.000 0.000 0.297 1306 H C 1.989 177.313 175.328 -0.006 0.000 1.048 1306 H CA 0.301 56.348 56.048 -0.003 0.000 1.365 1306 H CB 0.195 29.958 29.762 0.001 0.000 1.421 1306 H HN 0.316 nan 8.280 nan 0.000 0.533 1307 A N 0.910 123.801 122.820 0.118 0.000 1.908 1307 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 1307 A C 2.547 180.145 177.584 0.025 0.000 1.181 1307 A CA 1.626 53.693 52.037 0.049 0.000 0.627 1307 A CB -0.862 18.151 19.000 0.022 0.000 0.818 1307 A HN 0.197 nan 8.150 nan 0.000 0.445 1308 V N -0.415 119.517 119.914 0.030 0.000 2.407 1308 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 1308 V C 2.733 178.831 176.094 0.007 0.000 1.055 1308 V CA 2.201 64.507 62.300 0.011 0.000 1.049 1308 V CB -0.824 31.007 31.823 0.013 0.000 0.662 1308 V HN 0.549 nan 8.190 nan 0.000 0.455 1309 S N -0.553 115.156 115.700 0.015 0.000 2.345 1309 S HA -0.171 4.298 4.470 -0.000 0.000 0.220 1309 S C 2.018 176.605 174.600 -0.022 0.000 1.031 1309 S CA 1.258 59.451 58.200 -0.013 0.000 0.996 1309 S CB -0.285 62.885 63.200 -0.050 0.000 0.882 1309 S HN 0.602 nan 8.310 nan 0.000 0.445 1310 E N 0.685 120.872 120.200 -0.021 0.000 2.118 1310 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 1310 E C 2.236 178.827 176.600 -0.016 0.000 0.992 1310 E CA 1.109 57.496 56.400 -0.020 0.000 0.804 1310 E CB -0.586 29.107 29.700 -0.012 0.000 0.741 1310 E HN 0.557 nan 8.360 nan 0.000 0.458 1311 G N 0.737 109.527 108.800 -0.017 0.000 2.404 1311 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 1311 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 1311 G C 1.702 176.590 174.900 -0.021 0.000 1.174 1311 G CA 1.318 46.403 45.100 -0.025 0.000 0.780 1311 G HN 0.211 nan 8.290 nan 0.000 0.537 1312 T N 0.534 115.079 114.554 -0.014 0.000 2.684 1312 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 1312 T C 2.211 176.910 174.700 -0.001 0.000 1.036 1312 T CA 1.539 63.634 62.100 -0.008 0.000 1.148 1312 T CB -0.179 68.685 68.868 -0.006 0.000 0.863 1312 T HN 0.308 nan 8.240 nan 0.000 0.436 1313 K N 0.940 121.337 120.400 -0.005 0.000 2.020 1313 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 1313 K C 2.552 179.160 176.600 0.013 0.000 1.050 1313 K CA 1.465 57.752 56.287 -0.001 0.000 0.929 1313 K CB -0.380 32.114 32.500 -0.011 0.000 0.714 1313 K HN 0.299 nan 8.250 nan 0.000 0.443 1314 A N 0.424 123.248 122.820 0.007 0.000 1.933 1314 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 1314 A C 2.212 179.821 177.584 0.042 0.000 1.175 1314 A CA 1.615 53.663 52.037 0.019 0.000 0.628 1314 A CB -0.462 18.534 19.000 -0.006 0.000 0.814 1314 A HN 0.197 nan 8.150 nan 0.000 0.444 1315 V N -0.769 119.159 119.914 0.023 0.000 2.379 1315 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 1315 V C 2.712 178.865 176.094 0.098 0.000 1.044 1315 V CA 2.328 64.657 62.300 0.048 0.000 1.036 1315 V CB -1.158 30.670 31.823 0.008 0.000 0.664 1315 V HN 0.573 nan 8.190 nan 0.000 0.453 1316 T N -0.013 114.575 114.554 0.058 0.000 2.684 1316 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 1316 T C 1.955 176.691 174.700 0.060 0.000 1.036 1316 T CA 2.187 64.317 62.100 0.050 0.000 1.148 1316 T CB -0.233 68.651 68.868 0.026 0.000 0.863 1316 T HN 0.499 nan 8.240 nan 0.000 0.436 1317 K N -0.097 120.342 120.400 0.064 0.000 2.063 1317 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 1317 K C 2.184 178.836 176.600 0.087 0.000 1.048 1317 K CA 1.421 57.745 56.287 0.061 0.000 0.928 1317 K CB -0.411 32.123 32.500 0.056 0.000 0.713 1317 K HN 0.458 nan 8.250 nan 0.000 0.442 1318 Y N 0.940 121.238 120.300 -0.004 0.000 2.242 1318 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 1318 Y C 2.137 178.035 175.900 -0.003 0.000 1.137 1318 Y CA 1.889 59.988 58.100 -0.003 0.000 1.181 1318 Y CB -0.432 38.026 38.460 -0.004 0.000 0.989 1318 Y HN 0.044 nan 8.280 nan 0.000 0.527 1319 T N -0.778 113.866 114.554 0.150 0.000 3.051 1319 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 1319 T C 1.574 176.252 174.700 -0.037 0.000 1.127 1319 T CA 1.425 63.560 62.100 0.057 0.000 1.107 1319 T CB -0.408 68.515 68.868 0.091 0.000 0.898 1319 T HN 0.535 nan 8.240 nan 0.000 0.517 1320 S N -0.494 115.180 115.700 -0.044 0.000 2.578 1320 S HA 0.558 5.028 4.470 -0.000 0.000 0.231 1320 S C 0.627 175.183 174.600 -0.075 0.000 0.994 1320 S CA -0.254 57.917 58.200 -0.048 0.000 0.956 1320 S CB 0.558 63.746 63.200 -0.019 0.000 0.870 1320 S HN 0.291 nan 8.310 nan 0.000 0.494 1321 A N 1.392 124.133 122.820 -0.131 0.000 2.838 1321 A HA 0.799 5.119 4.320 -0.000 0.000 0.337 1321 A C -0.092 177.387 177.584 -0.175 0.000 1.383 1321 A CA -0.525 51.432 52.037 -0.133 0.000 0.985 1321 A CB -0.161 18.770 19.000 -0.115 0.000 1.157 1321 A HN 0.498 nan 8.150 nan 0.000 0.497 1322 K N 0.000 120.326 120.400 -0.123 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 1322 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543