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 1p34_1_D DATA FIRST_RESID 1230 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SA 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 1230 R HA 0.000 nan 4.340 nan 0.000 0.208 1230 R C 0.000 176.284 176.300 -0.026 0.000 0.893 1230 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 1230 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 1231 K N 3.201 123.583 120.400 -0.030 0.000 2.601 1231 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 1231 K C -1.079 175.492 176.600 -0.048 0.000 0.966 1231 K CA -0.977 55.288 56.287 -0.036 0.000 0.827 1231 K CB 2.413 34.898 32.500 -0.026 0.000 1.178 1231 K HN 0.582 nan 8.250 nan 0.000 0.437 1232 E N 1.460 121.617 120.200 -0.072 0.000 2.345 1232 E HA 0.335 4.685 4.350 -0.000 0.000 0.259 1232 E C -0.293 176.234 176.600 -0.123 0.000 1.117 1232 E CA -0.676 55.663 56.400 -0.103 0.000 0.913 1232 E CB 1.322 30.931 29.700 -0.151 0.000 1.057 1232 E HN 0.746 nan 8.360 nan 0.000 0.432 1233 S N 0.030 115.643 115.700 -0.144 0.000 2.587 1233 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 1233 S C -0.906 173.614 174.600 -0.134 0.000 1.154 1233 S CA -0.777 57.352 58.200 -0.118 0.000 0.824 1233 S CB 0.207 63.411 63.200 0.007 0.000 1.118 1233 S HN 0.518 nan 8.310 nan 0.000 0.462 1234 Y N 1.341 121.716 120.300 0.124 0.000 2.471 1234 Y HA 0.383 4.933 4.550 -0.000 0.000 0.286 1234 Y C 2.379 178.439 175.900 0.267 0.000 1.188 1234 Y CA 0.308 58.560 58.100 0.253 0.000 1.286 1234 Y CB -0.637 37.907 38.460 0.139 0.000 1.072 1234 Y HN 0.871 nan 8.280 nan 0.000 0.517 1235 A N 1.402 124.367 122.820 0.241 0.000 1.896 1235 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 1235 A C 2.226 179.893 177.584 0.139 0.000 1.206 1235 A CA 2.466 54.606 52.037 0.172 0.000 0.647 1235 A CB -1.130 17.922 19.000 0.087 0.000 0.828 1235 A HN 0.666 nan 8.150 nan 0.000 0.455 1236 I N -3.931 116.629 120.570 -0.018 0.000 2.361 1236 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 1236 I C 2.273 178.298 176.117 -0.154 0.000 1.133 1236 I CA 1.797 63.004 61.300 -0.155 0.000 1.413 1236 I CB -0.633 37.138 38.000 -0.382 0.000 1.073 1236 I HN 0.349 nan 8.210 nan 0.000 0.424 1237 Y N 1.397 121.789 120.300 0.152 0.000 2.220 1237 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 1237 Y C 2.753 178.738 175.900 0.142 0.000 1.129 1237 Y CA 1.148 59.336 58.100 0.147 0.000 1.161 1237 Y CB -0.972 37.593 38.460 0.175 0.000 0.997 1237 Y HN -0.073 nan 8.280 nan 0.000 0.522 1238 V N -0.644 119.458 119.914 0.314 0.000 2.287 1238 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 1238 V C 2.024 178.204 176.094 0.144 0.000 1.053 1238 V CA 2.067 64.496 62.300 0.216 0.000 1.027 1238 V CB -0.848 31.108 31.823 0.223 0.000 0.646 1238 V HN 0.418 nan 8.190 nan 0.000 0.447 1239 Y N 0.926 121.268 120.300 0.069 0.000 2.165 1239 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 1239 Y C 2.522 178.439 175.900 0.029 0.000 1.155 1239 Y CA 1.937 60.058 58.100 0.035 0.000 1.164 1239 Y CB -0.152 38.311 38.460 0.004 0.000 0.978 1239 Y HN 0.195 nan 8.280 nan 0.000 0.513 1240 K N -0.876 119.586 120.400 0.104 0.000 2.009 1240 K HA -0.173 4.146 4.320 -0.000 0.000 0.210 1240 K C 1.945 178.542 176.600 -0.006 0.000 1.049 1240 K CA 1.842 58.161 56.287 0.054 0.000 0.929 1240 K CB -0.579 31.968 32.500 0.079 0.000 0.714 1240 K HN 0.150 nan 8.250 nan 0.000 0.440 1241 V N 1.821 121.751 119.914 0.025 0.000 2.407 1241 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 1241 V C 2.207 178.267 176.094 -0.056 0.000 1.055 1241 V CA 1.398 63.700 62.300 0.005 0.000 1.049 1241 V CB -0.449 31.401 31.823 0.045 0.000 0.662 1241 V HN 0.268 nan 8.190 nan 0.000 0.455 1242 L N 0.201 121.359 121.223 -0.108 0.000 2.046 1242 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 1242 L C 2.344 179.110 176.870 -0.173 0.000 1.077 1242 L CA 1.965 56.712 54.840 -0.155 0.000 0.747 1242 L CB -0.707 41.185 42.059 -0.279 0.000 0.896 1242 L HN 0.115 nan 8.230 nan 0.000 0.432 1243 K N -0.245 120.017 120.400 -0.230 0.000 2.283 1243 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 1243 K C 2.060 178.613 176.600 -0.078 0.000 1.048 1243 K CA 1.191 57.388 56.287 -0.151 0.000 0.948 1243 K CB -0.262 32.164 32.500 -0.123 0.000 0.742 1243 K HN 0.601 nan 8.250 nan 0.000 0.458 1244 Q N 0.177 119.933 119.800 -0.073 0.000 2.096 1244 Q HA -0.067 4.273 4.340 -0.000 0.000 0.197 1244 Q C 2.095 178.034 176.000 -0.102 0.000 0.964 1244 Q CA 1.396 57.161 55.803 -0.063 0.000 0.838 1244 Q CB -0.021 28.690 28.738 -0.046 0.000 0.906 1244 Q HN 0.247 nan 8.270 nan 0.000 0.444 1245 V N -2.566 117.255 119.914 -0.155 0.000 2.649 1245 V HA -0.023 4.097 4.120 -0.000 0.000 0.248 1245 V C 0.620 176.425 176.094 -0.482 0.000 1.054 1245 V CA 1.026 63.139 62.300 -0.313 0.000 1.073 1245 V CB -0.058 31.555 31.823 -0.351 0.000 0.699 1245 V HN 0.278 nan 8.190 nan 0.000 0.463 1246 H N 0.232 119.268 119.070 -0.057 0.000 2.429 1246 H HA 0.380 4.936 4.556 -0.000 0.000 0.231 1246 H C -2.291 173.000 175.328 -0.062 0.000 1.416 1246 H CA -2.006 54.010 56.048 -0.054 0.000 1.443 1246 H CB 1.162 30.890 29.762 -0.056 0.000 1.591 1246 H HN 0.286 nan 8.280 nan 0.000 0.507 1247 P HA -0.157 nan 4.420 nan 0.000 0.218 1247 P C 0.533 177.846 177.300 0.021 0.000 1.147 1247 P CA 1.447 64.556 63.100 0.014 0.000 0.827 1247 P CB 0.449 32.156 31.700 0.013 0.000 0.778 1248 D N -2.403 118.018 120.400 0.035 0.000 2.538 1248 D HA 0.110 4.750 4.640 -0.000 0.000 0.231 1248 D C -0.054 176.252 176.300 0.010 0.000 1.229 1248 D CA 0.305 54.319 54.000 0.023 0.000 0.828 1248 D CB 0.328 41.139 40.800 0.019 0.000 1.035 1248 D HN 0.090 nan 8.370 nan 0.000 0.495 1249 T N 0.000 114.556 114.554 0.004 0.000 2.855 1249 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 1249 T C 0.606 175.299 174.700 -0.012 0.000 1.007 1249 T CA -0.613 61.474 62.100 -0.022 0.000 1.009 1249 T CB 2.381 71.211 68.868 -0.063 0.000 0.983 1249 T HN 0.037 nan 8.240 nan 0.000 0.455 1250 G N 0.933 109.744 108.800 0.019 0.000 2.702 1250 G HA2 0.811 4.771 3.960 -0.000 0.000 0.254 1250 G HA3 0.811 4.771 3.960 -0.000 0.000 0.254 1250 G C -1.217 173.724 174.900 0.068 0.000 1.380 1250 G CA -0.664 44.485 45.100 0.081 0.000 1.042 1250 G HN 0.779 nan 8.290 nan 0.000 0.557 1251 I N 0.025 120.671 120.570 0.126 0.000 2.649 1251 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 1251 I C 0.203 176.375 176.117 0.091 0.000 1.222 1251 I CA -0.710 60.646 61.300 0.094 0.000 1.046 1251 I CB 1.992 40.055 38.000 0.105 0.000 1.272 1251 I HN 0.703 nan 8.210 nan 0.000 0.425 1252 S N 3.996 119.729 115.700 0.056 0.000 2.579 1252 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 1252 S C 1.299 175.929 174.600 0.050 0.000 1.345 1252 S CA 0.181 58.408 58.200 0.044 0.000 1.031 1252 S CB 1.515 64.732 63.200 0.028 0.000 0.892 1252 S HN 0.817 nan 8.310 nan 0.000 0.529 1253 S N 2.373 118.096 115.700 0.040 0.000 2.382 1253 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 1253 S C 1.595 176.220 174.600 0.041 0.000 1.027 1253 S CA 1.062 59.286 58.200 0.040 0.000 0.991 1253 S CB -0.661 62.554 63.200 0.026 0.000 0.823 1253 S HN 0.803 nan 8.310 nan 0.000 0.469 1254 K N 1.498 121.918 120.400 0.033 0.000 2.152 1254 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 1254 K C 2.428 179.051 176.600 0.038 0.000 1.048 1254 K CA 1.193 57.499 56.287 0.032 0.000 0.933 1254 K CB -0.468 32.046 32.500 0.024 0.000 0.721 1254 K HN 0.540 nan 8.250 nan 0.000 0.447 1255 A N 0.742 123.586 122.820 0.040 0.000 1.970 1255 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 1255 A C 2.019 179.640 177.584 0.062 0.000 1.170 1255 A CA 1.029 53.090 52.037 0.041 0.000 0.645 1255 A CB -0.276 18.744 19.000 0.034 0.000 0.816 1255 A HN 0.213 nan 8.150 nan 0.000 0.447 1256 M N -0.113 119.533 119.600 0.076 0.000 2.132 1256 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 1256 M C 2.199 178.559 176.300 0.101 0.000 1.065 1256 M CA 2.046 57.407 55.300 0.101 0.000 1.122 1256 M CB -0.787 31.877 32.600 0.107 0.000 1.365 1256 M HN 0.333 nan 8.290 nan 0.000 0.411 1257 S N 0.050 115.797 115.700 0.079 0.000 2.365 1257 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 1257 S C 1.951 176.603 174.600 0.087 0.000 1.039 1257 S CA 1.849 60.094 58.200 0.075 0.000 1.033 1257 S CB -0.524 62.709 63.200 0.055 0.000 0.887 1257 S HN 0.600 nan 8.310 nan 0.000 0.447 1258 I N 1.134 121.751 120.570 0.077 0.000 2.208 1258 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 1258 I C 2.440 178.635 176.117 0.130 0.000 1.097 1258 I CA 1.039 62.389 61.300 0.084 0.000 1.363 1258 I CB -0.265 37.766 38.000 0.051 0.000 1.051 1258 I HN 0.361 nan 8.210 nan 0.000 0.413 1259 M N -0.098 119.581 119.600 0.132 0.000 2.175 1259 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 1259 M C 2.024 178.454 176.300 0.216 0.000 1.063 1259 M CA 1.631 57.045 55.300 0.191 0.000 1.119 1259 M CB -1.654 31.043 32.600 0.160 0.000 1.377 1259 M HN 0.230 nan 8.290 nan 0.000 0.415 1260 N N 0.151 118.960 118.700 0.181 0.000 2.166 1260 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 1260 N C 1.679 177.284 175.510 0.159 0.000 1.019 1260 N CA 1.588 54.757 53.050 0.198 0.000 0.856 1260 N CB 0.042 38.634 38.487 0.175 0.000 0.993 1260 N HN 0.155 nan 8.380 nan 0.000 0.426 1261 S N -0.408 115.377 115.700 0.143 0.000 2.359 1261 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 1261 S C 1.562 176.247 174.600 0.141 0.000 1.035 1261 S CA 0.999 59.274 58.200 0.124 0.000 1.018 1261 S CB -0.550 62.720 63.200 0.117 0.000 0.876 1261 S HN 0.473 nan 8.310 nan 0.000 0.448 1262 F N 2.639 122.603 119.950 0.023 0.000 2.069 1262 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 1262 F C 2.141 177.930 175.800 -0.017 0.000 1.113 1262 F CA 1.285 59.289 58.000 0.007 0.000 1.214 1262 F CB -0.914 38.088 39.000 0.004 0.000 0.978 1262 F HN -0.013 nan 8.300 nan 0.000 0.474 1263 V N 1.113 120.881 119.914 -0.244 0.000 2.287 1263 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 1263 V C 2.349 178.252 176.094 -0.319 0.000 1.053 1263 V CA 2.239 64.255 62.300 -0.473 0.000 1.027 1263 V CB -0.926 30.550 31.823 -0.578 0.000 0.646 1263 V HN 0.395 nan 8.190 nan 0.000 0.447 1264 N N 0.038 118.665 118.700 -0.120 0.000 2.166 1264 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 1264 N C 1.663 177.183 175.510 0.017 0.000 1.019 1264 N CA 1.734 54.776 53.050 -0.013 0.000 0.856 1264 N CB -0.378 38.136 38.487 0.045 0.000 0.993 1264 N HN 0.586 nan 8.380 nan 0.000 0.426 1265 D N 0.710 121.093 120.400 -0.028 0.000 2.078 1265 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 1265 D C 1.963 178.231 176.300 -0.054 0.000 0.990 1265 D CA 0.825 54.818 54.000 -0.012 0.000 0.827 1265 D CB -0.157 40.654 40.800 0.018 0.000 0.975 1265 D HN -0.090 nan 8.370 nan 0.000 0.451 1266 V N 0.448 120.243 119.914 -0.199 0.000 2.392 1266 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 1266 V C 2.255 178.283 176.094 -0.111 0.000 1.059 1266 V CA 1.752 63.925 62.300 -0.211 0.000 1.051 1266 V CB -0.781 30.787 31.823 -0.426 0.000 0.658 1266 V HN 0.239 nan 8.190 nan 0.000 0.455 1267 F N 1.381 121.201 119.950 -0.217 0.000 2.046 1267 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 1267 F C 2.431 178.173 175.800 -0.097 0.000 1.123 1267 F CA 2.338 60.247 58.000 -0.152 0.000 1.199 1267 F CB -0.317 38.605 39.000 -0.129 0.000 0.972 1267 F HN 0.193 nan 8.300 nan 0.000 0.474 1268 E N -0.064 120.278 120.200 0.237 0.000 2.085 1268 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 1268 E C 2.291 178.871 176.600 -0.033 0.000 0.994 1268 E CA 1.416 57.884 56.400 0.114 0.000 0.801 1268 E CB -0.224 29.551 29.700 0.126 0.000 0.743 1268 E HN 0.448 nan 8.360 nan 0.000 0.453 1269 R N 0.267 120.744 120.500 -0.039 0.000 2.081 1269 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 1269 R C 2.368 178.604 176.300 -0.106 0.000 1.131 1269 R CA 1.114 57.179 56.100 -0.058 0.000 0.960 1269 R CB -0.365 29.910 30.300 -0.042 0.000 0.856 1269 R HN 0.202 nan 8.270 nan 0.000 0.436 1270 I N 0.627 121.099 120.570 -0.164 0.000 2.193 1270 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 1270 I C 2.647 178.618 176.117 -0.243 0.000 1.084 1270 I CA 1.247 62.428 61.300 -0.198 0.000 1.365 1270 I CB -0.353 37.510 38.000 -0.227 0.000 1.064 1270 I HN 0.143 nan 8.210 nan 0.000 0.410 1271 A N 0.684 123.289 122.820 -0.358 0.000 1.883 1271 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 1271 A C 2.430 179.890 177.584 -0.206 0.000 1.186 1271 A CA 2.113 53.944 52.037 -0.343 0.000 0.624 1271 A CB -1.648 17.071 19.000 -0.468 0.000 0.822 1271 A HN 0.477 nan 8.150 nan 0.000 0.444 1272 G N -0.663 108.048 108.800 -0.148 0.000 2.446 1272 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 1272 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 1272 G C 1.435 176.266 174.900 -0.116 0.000 1.168 1272 G CA 1.083 46.124 45.100 -0.098 0.000 0.771 1272 G HN 0.465 nan 8.290 nan 0.000 0.551 1273 E N 0.798 120.930 120.200 -0.113 0.000 2.085 1273 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 1273 E C 2.946 179.454 176.600 -0.155 0.000 0.994 1273 E CA 1.154 57.490 56.400 -0.108 0.000 0.801 1273 E CB -0.557 29.091 29.700 -0.086 0.000 0.743 1273 E HN 0.362 nan 8.360 nan 0.000 0.453 1274 A N 0.734 123.450 122.820 -0.173 0.000 1.902 1274 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 1274 A C 2.418 179.854 177.584 -0.248 0.000 1.181 1274 A CA 2.031 53.952 52.037 -0.193 0.000 0.623 1274 A CB -0.732 18.151 19.000 -0.195 0.000 0.818 1274 A HN 0.282 nan 8.150 nan 0.000 0.443 1275 S N -0.371 115.181 115.700 -0.246 0.000 2.359 1275 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 1275 S C 2.220 176.570 174.600 -0.417 0.000 1.039 1275 S CA 1.805 59.817 58.200 -0.313 0.000 1.042 1275 S CB -0.363 62.728 63.200 -0.181 0.000 0.915 1275 S HN 0.626 nan 8.310 nan 0.000 0.439 1276 R N 0.037 120.331 120.500 -0.343 0.000 2.073 1276 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 1276 R C 2.368 178.099 176.300 -0.948 0.000 1.134 1276 R CA 1.460 57.196 56.100 -0.606 0.000 0.952 1276 R CB -0.790 29.184 30.300 -0.543 0.000 0.850 1276 R HN 0.381 nan 8.270 nan 0.000 0.433 1277 L N 1.139 122.021 121.223 -0.569 0.000 1.978 1277 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 1277 L C 2.322 179.027 176.870 -0.274 0.000 1.075 1277 L CA 2.269 56.901 54.840 -0.346 0.000 0.767 1277 L CB -0.955 40.997 42.059 -0.179 0.000 0.890 1277 L HN 0.210 nan 8.230 nan 0.000 0.434 1278 A N -1.525 121.121 122.820 -0.291 0.000 1.873 1278 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 1278 A C 2.213 179.698 177.584 -0.164 0.000 1.193 1278 A CA 1.995 53.891 52.037 -0.235 0.000 0.629 1278 A CB -1.049 17.766 19.000 -0.310 0.000 0.826 1278 A HN 0.714 nan 8.150 nan 0.000 0.447 1279 H N -1.422 117.545 119.070 -0.171 0.000 2.290 1279 H HA -0.167 4.388 4.556 -0.000 0.000 0.298 1279 H C 2.070 177.425 175.328 0.046 0.000 1.087 1279 H CA 1.892 57.889 56.048 -0.084 0.000 1.291 1279 H CB -0.902 28.797 29.762 -0.105 0.000 1.369 1279 H HN 0.624 nan 8.280 nan 0.000 0.492 1280 Y N 1.048 121.417 120.300 0.117 0.000 2.228 1280 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 1280 Y C 1.947 177.870 175.900 0.038 0.000 1.178 1280 Y CA 0.742 58.877 58.100 0.057 0.000 1.202 1280 Y CB -0.692 37.787 38.460 0.032 0.000 0.974 1280 Y HN 0.281 nan 8.280 nan 0.000 0.527 1281 N N 0.292 119.095 118.700 0.172 0.000 2.276 1281 N HA 0.002 4.742 4.740 -0.000 0.000 0.212 1281 N C -0.086 175.466 175.510 0.070 0.000 1.127 1281 N CA 0.079 53.187 53.050 0.096 0.000 0.834 1281 N CB 0.075 38.595 38.487 0.056 0.000 1.014 1281 N HN 0.286 nan 8.380 nan 0.000 0.491 1282 K N 0.607 121.062 120.400 0.092 0.000 3.012 1282 K HA -0.186 4.134 4.320 -0.000 0.000 0.259 1282 K C -0.494 176.136 176.600 0.051 0.000 0.989 1282 K CA 0.701 57.033 56.287 0.076 0.000 0.728 1282 K CB -0.609 31.925 32.500 0.056 0.000 1.260 1282 K HN 0.141 nan 8.250 nan 0.000 0.480 1283 R N -0.028 120.494 120.500 0.036 0.000 2.532 1283 R HA 0.218 4.558 4.340 -0.000 0.000 0.295 1283 R C 1.141 177.439 176.300 -0.003 0.000 0.968 1283 R CA -0.284 55.819 56.100 0.005 0.000 0.916 1283 R CB 1.563 31.851 30.300 -0.021 0.000 1.124 1283 R HN 0.227 nan 8.270 nan 0.000 0.463 1284 S N -0.987 114.711 115.700 -0.003 0.000 2.540 1284 S HA 0.131 4.601 4.470 -0.000 0.000 0.218 1284 S C 0.337 174.917 174.600 -0.034 0.000 0.977 1284 S CA -0.227 57.971 58.200 -0.003 0.000 0.918 1284 S CB 0.449 63.660 63.200 0.018 0.000 0.806 1284 S HN 0.421 nan 8.310 nan 0.000 0.496 1285 T N 2.565 117.091 114.554 -0.047 0.000 2.829 1285 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 1285 T C -0.547 174.105 174.700 -0.081 0.000 0.999 1285 T CA -0.499 61.569 62.100 -0.054 0.000 0.983 1285 T CB 1.402 70.250 68.868 -0.034 0.000 0.968 1285 T HN 0.211 nan 8.240 nan 0.000 0.446 1286 I N 3.792 124.308 120.570 -0.090 0.000 2.321 1286 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 1286 I C 1.026 177.093 176.117 -0.083 0.000 0.998 1286 I CA -0.431 60.805 61.300 -0.108 0.000 1.227 1286 I CB 1.278 39.201 38.000 -0.128 0.000 1.368 1286 I HN 0.741 nan 8.210 nan 0.000 0.466 1287 T N 0.666 115.173 114.554 -0.077 0.000 2.841 1287 T HA 0.202 4.552 4.350 -0.000 0.000 0.276 1287 T C 1.200 175.858 174.700 -0.070 0.000 1.003 1287 T CA -0.055 62.008 62.100 -0.062 0.000 0.995 1287 T CB 1.456 70.297 68.868 -0.044 0.000 1.260 1287 T HN 0.536 nan 8.240 nan 0.000 0.581 1288 S N -0.306 115.359 115.700 -0.059 0.000 2.419 1288 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 1288 S C 2.055 176.622 174.600 -0.055 0.000 1.016 1288 S CA 1.085 59.248 58.200 -0.061 0.000 0.974 1288 S CB -0.732 62.440 63.200 -0.047 0.000 0.786 1288 S HN 0.770 nan 8.310 nan 0.000 0.492 1289 R N 1.255 121.727 120.500 -0.047 0.000 2.075 1289 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 1289 R C 2.140 178.408 176.300 -0.054 0.000 1.126 1289 R CA 1.632 57.707 56.100 -0.042 0.000 0.963 1289 R CB -0.152 30.129 30.300 -0.032 0.000 0.858 1289 R HN 0.474 nan 8.270 nan 0.000 0.435 1290 E N 0.865 121.023 120.200 -0.070 0.000 2.072 1290 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 1290 E C 2.055 178.597 176.600 -0.096 0.000 0.985 1290 E CA 0.765 57.113 56.400 -0.087 0.000 0.801 1290 E CB -0.307 29.326 29.700 -0.113 0.000 0.750 1290 E HN 0.351 nan 8.360 nan 0.000 0.452 1291 I N 1.580 122.088 120.570 -0.104 0.000 2.248 1291 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 1291 I C 2.546 178.610 176.117 -0.089 0.000 1.107 1291 I CA 1.331 62.562 61.300 -0.115 0.000 1.373 1291 I CB -1.077 36.851 38.000 -0.120 0.000 1.055 1291 I HN 0.219 nan 8.210 nan 0.000 0.418 1292 Q N 0.312 120.071 119.800 -0.069 0.000 2.083 1292 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 1292 Q C 2.158 178.130 176.000 -0.047 0.000 0.969 1292 Q CA 2.038 57.810 55.803 -0.052 0.000 0.838 1292 Q CB 0.123 28.838 28.738 -0.039 0.000 0.900 1292 Q HN 0.429 nan 8.270 nan 0.000 0.436 1293 T N 0.654 115.180 114.554 -0.047 0.000 2.777 1293 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 1293 T C 1.748 176.423 174.700 -0.042 0.000 1.040 1293 T CA 1.066 63.144 62.100 -0.037 0.000 1.141 1293 T CB -0.342 68.508 68.868 -0.031 0.000 0.868 1293 T HN 0.444 nan 8.240 nan 0.000 0.444 1294 A N 1.176 123.959 122.820 -0.062 0.000 1.873 1294 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 1294 A C 2.580 180.128 177.584 -0.060 0.000 1.193 1294 A CA 1.741 53.735 52.037 -0.072 0.000 0.629 1294 A CB -1.229 17.707 19.000 -0.106 0.000 0.826 1294 A HN 0.344 nan 8.150 nan 0.000 0.447 1295 V N -0.145 119.731 119.914 -0.063 0.000 2.332 1295 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 1295 V C 2.681 178.755 176.094 -0.034 0.000 1.055 1295 V CA 2.413 64.682 62.300 -0.051 0.000 1.038 1295 V CB -0.818 30.976 31.823 -0.049 0.000 0.651 1295 V HN 0.530 nan 8.190 nan 0.000 0.450 1296 R N -0.608 119.873 120.500 -0.031 0.000 2.092 1296 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 1296 R C 2.227 178.516 176.300 -0.017 0.000 1.119 1296 R CA 1.313 57.399 56.100 -0.023 0.000 0.970 1296 R CB -0.316 29.971 30.300 -0.021 0.000 0.864 1296 R HN 0.438 nan 8.270 nan 0.000 0.440 1297 L N 0.020 121.233 121.223 -0.016 0.000 2.156 1297 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 1297 L C 2.212 179.078 176.870 -0.007 0.000 1.095 1297 L CA 0.508 55.343 54.840 -0.008 0.000 0.770 1297 L CB -0.274 41.783 42.059 -0.002 0.000 0.914 1297 L HN 0.169 nan 8.230 nan 0.000 0.439 1298 L N -0.614 120.599 121.223 -0.016 0.000 2.127 1298 L HA 0.137 4.477 4.340 -0.000 0.000 0.203 1298 L C 0.884 177.753 176.870 -0.002 0.000 1.080 1298 L CA 1.195 56.028 54.840 -0.012 0.000 0.768 1298 L CB 0.041 42.083 42.059 -0.028 0.000 0.924 1298 L HN -0.043 nan 8.230 nan 0.000 0.444 1299 L N 0.825 122.046 121.223 -0.003 0.000 2.399 1299 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 1299 L C -1.983 174.891 176.870 0.006 0.000 1.114 1299 L CA -1.992 52.854 54.840 0.009 0.000 0.804 1299 L CB 0.193 42.258 42.059 0.009 0.000 1.146 1299 L HN 0.029 nan 8.230 nan 0.000 0.451 1300 P HA 0.189 nan 4.420 nan 0.000 0.281 1300 P C 0.652 177.949 177.300 -0.004 0.000 1.249 1300 P CA -0.318 62.786 63.100 0.006 0.000 0.810 1300 P CB 1.022 32.729 31.700 0.013 0.000 1.008 1301 G N 1.772 110.565 108.800 -0.013 0.000 3.898 1301 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.267 1301 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.267 1301 G C 1.410 176.279 174.900 -0.053 0.000 0.909 1301 G CA 1.641 46.724 45.100 -0.029 0.000 0.790 1301 G HN 0.548 nan 8.290 nan 0.000 1.411 1302 E N 0.404 120.572 120.200 -0.053 0.000 2.110 1302 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 1302 E C 2.760 179.306 176.600 -0.090 0.000 0.988 1302 E CA 0.968 57.307 56.400 -0.101 0.000 0.804 1302 E CB -0.446 29.228 29.700 -0.044 0.000 0.745 1302 E HN 0.530 nan 8.360 nan 0.000 0.458 1303 L N -0.500 120.723 121.223 -0.000 0.000 2.083 1303 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 1303 L C 2.335 179.219 176.870 0.023 0.000 1.083 1303 L CA 1.188 56.057 54.840 0.049 0.000 0.752 1303 L CB -0.435 41.659 42.059 0.058 0.000 0.899 1303 L HN 0.197 nan 8.230 nan 0.000 0.433 1304 A N -0.205 122.607 122.820 -0.014 0.000 1.873 1304 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 1304 A C 2.350 179.909 177.584 -0.042 0.000 1.186 1304 A CA 1.843 53.868 52.037 -0.021 0.000 0.616 1304 A CB -0.456 18.527 19.000 -0.027 0.000 0.823 1304 A HN 0.308 nan 8.150 nan 0.000 0.442 1305 K N -0.903 119.434 120.400 -0.106 0.000 2.034 1305 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 1305 K C 1.860 178.389 176.600 -0.119 0.000 1.051 1305 K CA 2.233 58.423 56.287 -0.162 0.000 0.931 1305 K CB -0.352 31.969 32.500 -0.298 0.000 0.715 1305 K HN 0.768 nan 8.250 nan 0.000 0.446 1306 H N -1.123 117.947 119.070 0.000 0.000 2.428 1306 H HA 0.020 4.576 4.556 -0.000 0.000 0.296 1306 H C 1.971 177.298 175.328 -0.002 0.000 1.062 1306 H CA 0.666 56.715 56.048 0.000 0.000 1.350 1306 H CB 0.136 29.900 29.762 0.003 0.000 1.403 1306 H HN 0.371 nan 8.280 nan 0.000 0.533 1307 A N 0.546 123.428 122.820 0.103 0.000 1.873 1307 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 1307 A C 2.515 180.114 177.584 0.026 0.000 1.186 1307 A CA 1.411 53.479 52.037 0.051 0.000 0.616 1307 A CB -0.845 18.171 19.000 0.025 0.000 0.823 1307 A HN 0.220 nan 8.150 nan 0.000 0.442 1308 V N -0.027 119.894 119.914 0.012 0.000 2.392 1308 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 1308 V C 2.822 178.923 176.094 0.013 0.000 1.059 1308 V CA 2.321 64.622 62.300 0.001 0.000 1.051 1308 V CB -0.726 31.090 31.823 -0.011 0.000 0.658 1308 V HN 0.573 nan 8.190 nan 0.000 0.455 1309 S N -0.564 115.156 115.700 0.033 0.000 2.343 1309 S HA -0.186 4.284 4.470 -0.000 0.000 0.219 1309 S C 1.966 176.587 174.600 0.035 0.000 1.033 1309 S CA 1.392 59.617 58.200 0.042 0.000 1.014 1309 S CB -0.321 62.927 63.200 0.080 0.000 0.915 1309 S HN 0.622 nan 8.310 nan 0.000 0.435 1310 E N 0.725 120.948 120.200 0.039 0.000 2.160 1310 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 1310 E C 2.200 178.808 176.600 0.012 0.000 0.991 1310 E CA 1.117 57.531 56.400 0.024 0.000 0.810 1310 E CB -0.682 29.031 29.700 0.022 0.000 0.742 1310 E HN 0.574 nan 8.360 nan 0.000 0.466 1311 G N 0.738 109.541 108.800 0.005 0.000 2.394 1311 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 1311 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 1311 G C 1.704 176.601 174.900 -0.005 0.000 1.165 1311 G CA 1.230 46.324 45.100 -0.010 0.000 0.784 1311 G HN 0.219 nan 8.290 nan 0.000 0.535 1312 T N 0.573 115.129 114.554 0.003 0.000 2.674 1312 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 1312 T C 2.216 176.927 174.700 0.018 0.000 1.039 1312 T CA 1.513 63.617 62.100 0.008 0.000 1.150 1312 T CB -0.188 68.685 68.868 0.009 0.000 0.864 1312 T HN 0.337 nan 8.240 nan 0.000 0.427 1313 K N 1.110 121.522 120.400 0.020 0.000 2.059 1313 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 1313 K C 2.456 179.077 176.600 0.034 0.000 1.050 1313 K CA 1.533 57.835 56.287 0.026 0.000 0.927 1313 K CB -0.384 32.130 32.500 0.024 0.000 0.714 1313 K HN 0.296 nan 8.250 nan 0.000 0.447 1314 A N 0.243 123.080 122.820 0.029 0.000 1.933 1314 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 1314 A C 2.208 179.833 177.584 0.068 0.000 1.175 1314 A CA 1.539 53.600 52.037 0.040 0.000 0.628 1314 A CB -0.418 18.591 19.000 0.014 0.000 0.814 1314 A HN 0.195 nan 8.150 nan 0.000 0.444 1315 V N -0.429 119.513 119.914 0.047 0.000 2.379 1315 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 1315 V C 2.740 178.908 176.094 0.123 0.000 1.044 1315 V CA 2.373 64.719 62.300 0.076 0.000 1.036 1315 V CB -1.151 30.688 31.823 0.028 0.000 0.664 1315 V HN 0.600 nan 8.190 nan 0.000 0.453 1316 T N 0.051 114.650 114.554 0.075 0.000 2.652 1316 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 1316 T C 1.939 176.680 174.700 0.068 0.000 1.039 1316 T CA 2.134 64.270 62.100 0.061 0.000 1.153 1316 T CB -0.271 68.620 68.868 0.038 0.000 0.863 1316 T HN 0.480 nan 8.240 nan 0.000 0.428 1317 K N -0.037 120.406 120.400 0.073 0.000 2.103 1317 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 1317 K C 2.192 178.848 176.600 0.092 0.000 1.048 1317 K CA 1.243 57.570 56.287 0.067 0.000 0.930 1317 K CB -0.371 32.167 32.500 0.063 0.000 0.716 1317 K HN 0.447 nan 8.250 nan 0.000 0.444 1318 Y N 1.211 121.514 120.300 0.004 0.000 2.242 1318 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 1318 Y C 1.851 177.753 175.900 0.003 0.000 1.137 1318 Y CA 1.935 60.038 58.100 0.005 0.000 1.181 1318 Y CB -0.320 38.142 38.460 0.004 0.000 0.989 1318 Y HN 0.024 nan 8.280 nan 0.000 0.527 1319 T N -0.079 114.512 114.554 0.062 0.000 3.051 1319 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 1319 T C 1.009 175.657 174.700 -0.086 0.000 1.127 1319 T CA 1.096 63.178 62.100 -0.029 0.000 1.107 1319 T CB -0.472 68.436 68.868 0.066 0.000 0.898 1319 T HN 0.444 nan 8.240 nan 0.000 0.517 1320 S N 0.810 116.465 115.700 -0.075 0.000 2.738 1320 S HA 0.765 5.235 4.470 -0.000 0.000 0.227 1320 S C 0.047 174.591 174.600 -0.094 0.000 1.311 1320 S CA -0.580 57.581 58.200 -0.065 0.000 1.249 1320 S CB 0.036 63.218 63.200 -0.029 0.000 1.030 1320 S HN 0.466 nan 8.310 nan 0.000 0.512 1321 A N 0.000 122.729 122.820 -0.151 0.000 2.254 1321 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1321 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 1321 A CB 0.000 18.916 19.000 -0.139 0.000 0.831 1321 A HN 0.000 nan 8.150 nan 0.000 0.486