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 1p3g_1_D DATA FIRST_RESID 1230 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK 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 0.000 176.285 176.300 -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 30.285 30.300 -0.025 0.000 0.687 1231 K N 2.961 123.346 120.400 -0.026 0.000 2.292 1231 K HA 0.292 4.612 4.320 0.001 0.000 0.270 1231 K C -0.803 175.775 176.600 -0.038 0.000 1.062 1231 K CA -0.726 55.545 56.287 -0.027 0.000 0.916 1231 K CB 1.787 34.277 32.500 -0.017 0.000 1.166 1231 K HN 0.544 nan 8.250 nan 0.000 0.458 1232 E N 1.597 121.764 120.200 -0.055 0.000 2.354 1232 E HA 0.101 4.452 4.350 0.001 0.000 0.269 1232 E C -0.555 175.996 176.600 -0.083 0.000 1.036 1232 E CA -0.275 56.075 56.400 -0.083 0.000 0.876 1232 E CB 1.408 31.033 29.700 -0.125 0.000 1.009 1232 E HN 0.582 nan 8.360 nan 0.000 0.416 1233 S N 1.550 117.201 115.700 -0.081 0.000 2.564 1233 S HA 0.265 4.735 4.470 0.001 0.000 0.274 1233 S C -0.690 173.913 174.600 0.005 0.000 1.124 1233 S CA -0.639 57.554 58.200 -0.011 0.000 0.869 1233 S CB 0.561 63.776 63.200 0.025 0.000 1.105 1233 S HN 0.528 nan 8.310 nan 0.000 0.472 1234 Y N 2.380 122.748 120.300 0.114 0.000 2.502 1234 Y HA 0.234 4.785 4.550 0.002 0.000 0.295 1234 Y C 2.235 178.257 175.900 0.203 0.000 1.193 1234 Y CA 0.518 58.766 58.100 0.246 0.000 1.295 1234 Y CB -0.489 38.070 38.460 0.165 0.000 1.059 1234 Y HN 0.826 nan 8.280 nan 0.000 0.514 1235 A N 1.438 124.379 122.820 0.202 0.000 1.881 1235 A HA -0.295 4.026 4.320 0.001 0.000 0.219 1235 A C 2.231 179.851 177.584 0.062 0.000 1.215 1235 A CA 2.506 54.614 52.037 0.118 0.000 0.648 1235 A CB -1.196 17.832 19.000 0.047 0.000 0.832 1235 A HN 0.660 nan 8.150 nan 0.000 0.455 1236 I N -3.807 116.678 120.570 -0.141 0.000 2.361 1236 I HA -0.261 3.909 4.170 0.001 0.000 0.251 1236 I C 2.292 178.324 176.117 -0.142 0.000 1.133 1236 I CA 1.925 63.091 61.300 -0.224 0.000 1.413 1236 I CB -0.656 37.068 38.000 -0.460 0.000 1.073 1236 I HN 0.409 nan 8.210 nan 0.000 0.424 1237 Y N 1.141 121.525 120.300 0.139 0.000 2.286 1237 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 1237 Y C 2.718 178.704 175.900 0.144 0.000 1.124 1237 Y CA 0.872 59.056 58.100 0.140 0.000 1.178 1237 Y CB -0.550 38.008 38.460 0.163 0.000 1.010 1237 Y HN -0.049 nan 8.280 nan 0.000 0.536 1238 V N -0.770 119.322 119.914 0.296 0.000 2.358 1238 V HA -0.318 3.802 4.120 0.001 0.000 0.246 1238 V C 1.957 178.145 176.094 0.156 0.000 1.047 1238 V CA 1.847 64.274 62.300 0.213 0.000 1.035 1238 V CB -0.772 31.174 31.823 0.205 0.000 0.658 1238 V HN 0.402 nan 8.190 nan 0.000 0.452 1239 Y N 0.992 121.334 120.300 0.070 0.000 2.181 1239 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 1239 Y C 2.515 178.443 175.900 0.045 0.000 1.146 1239 Y CA 1.821 59.946 58.100 0.042 0.000 1.164 1239 Y CB -0.121 38.344 38.460 0.009 0.000 0.982 1239 Y HN 0.177 nan 8.280 nan 0.000 0.515 1240 K N -0.829 119.659 120.400 0.148 0.000 2.009 1240 K HA -0.182 4.139 4.320 0.001 0.000 0.210 1240 K C 1.951 178.561 176.600 0.016 0.000 1.049 1240 K CA 1.887 58.230 56.287 0.092 0.000 0.929 1240 K CB -0.617 31.964 32.500 0.134 0.000 0.714 1240 K HN 0.149 nan 8.250 nan 0.000 0.440 1241 V N 1.918 121.858 119.914 0.043 0.000 2.392 1241 V HA -0.239 3.881 4.120 0.001 0.000 0.249 1241 V C 2.225 178.294 176.094 -0.043 0.000 1.059 1241 V CA 1.411 63.720 62.300 0.016 0.000 1.051 1241 V CB -0.481 31.373 31.823 0.051 0.000 0.658 1241 V HN 0.282 nan 8.190 nan 0.000 0.455 1242 L N 0.404 121.571 121.223 -0.093 0.000 2.012 1242 L HA -0.157 4.184 4.340 0.001 0.000 0.210 1242 L C 2.366 179.142 176.870 -0.156 0.000 1.073 1242 L CA 2.018 56.772 54.840 -0.143 0.000 0.748 1242 L CB -0.869 41.028 42.059 -0.271 0.000 0.891 1242 L HN 0.131 nan 8.230 nan 0.000 0.431 1243 K N -0.153 120.109 120.400 -0.230 0.000 2.209 1243 K HA -0.139 4.182 4.320 0.001 0.000 0.204 1243 K C 2.083 178.640 176.600 -0.071 0.000 1.048 1243 K CA 1.331 57.530 56.287 -0.148 0.000 0.940 1243 K CB -0.334 32.090 32.500 -0.127 0.000 0.729 1243 K HN 0.624 nan 8.250 nan 0.000 0.451 1244 Q N 0.183 119.945 119.800 -0.065 0.000 2.049 1244 Q HA -0.084 4.256 4.340 0.001 0.000 0.198 1244 Q C 2.071 178.017 176.000 -0.090 0.000 0.971 1244 Q CA 1.622 57.393 55.803 -0.054 0.000 0.833 1244 Q CB -0.066 28.649 28.738 -0.037 0.000 0.896 1244 Q HN 0.282 nan 8.270 nan 0.000 0.434 1245 V N -2.946 116.890 119.914 -0.130 0.000 2.951 1245 V HA 0.020 4.140 4.120 0.001 0.000 0.255 1245 V C 0.445 176.264 176.094 -0.458 0.000 1.088 1245 V CA 0.883 63.015 62.300 -0.279 0.000 1.109 1245 V CB 0.063 31.705 31.823 -0.302 0.000 0.724 1245 V HN 0.281 nan 8.190 nan 0.000 0.471 1246 H N -0.214 118.824 119.070 -0.054 0.000 2.643 1246 H HA 0.333 4.890 4.556 0.001 0.000 0.229 1246 H C -2.340 172.952 175.328 -0.059 0.000 1.410 1246 H CA -1.498 54.520 56.048 -0.050 0.000 1.458 1246 H CB 1.296 31.027 29.762 -0.051 0.000 1.792 1246 H HN 0.229 nan 8.280 nan 0.000 0.563 1247 P HA -0.196 nan 4.420 nan 0.000 0.219 1247 P C 0.634 177.946 177.300 0.021 0.000 1.153 1247 P CA 1.579 64.689 63.100 0.017 0.000 0.865 1247 P CB 0.424 32.134 31.700 0.017 0.000 0.788 1248 D N -2.077 118.343 120.400 0.034 0.000 2.525 1248 D HA 0.109 4.749 4.640 0.001 0.000 0.229 1248 D C -0.023 176.282 176.300 0.009 0.000 1.202 1248 D CA 0.381 54.394 54.000 0.022 0.000 0.828 1248 D CB 0.067 40.878 40.800 0.020 0.000 1.008 1248 D HN 0.134 nan 8.370 nan 0.000 0.493 1249 T N -0.098 114.456 114.554 -0.001 0.000 2.855 1249 T HA 0.624 4.975 4.350 0.001 0.000 0.281 1249 T C 0.498 175.187 174.700 -0.018 0.000 1.007 1249 T CA -0.653 61.431 62.100 -0.026 0.000 1.009 1249 T CB 2.401 71.225 68.868 -0.073 0.000 0.983 1249 T HN 0.058 nan 8.240 nan 0.000 0.455 1250 G N 0.900 109.709 108.800 0.015 0.000 2.887 1250 G HA2 0.829 4.789 3.960 0.001 0.000 0.277 1250 G HA3 0.829 4.789 3.960 0.001 0.000 0.277 1250 G C -1.421 173.519 174.900 0.067 0.000 1.346 1250 G CA -0.682 44.467 45.100 0.081 0.000 1.058 1250 G HN 0.780 nan 8.290 nan 0.000 0.535 1251 I N 0.021 120.667 120.570 0.128 0.000 2.656 1251 I HA 0.433 4.603 4.170 0.001 0.000 0.292 1251 I C 0.339 176.507 176.117 0.084 0.000 1.144 1251 I CA -0.777 60.578 61.300 0.091 0.000 1.038 1251 I CB 2.200 40.264 38.000 0.107 0.000 1.244 1251 I HN 0.693 nan 8.210 nan 0.000 0.420 1252 S N 3.669 119.400 115.700 0.051 0.000 2.614 1252 S HA 0.144 4.615 4.470 0.001 0.000 0.265 1252 S C 1.227 175.852 174.600 0.042 0.000 1.303 1252 S CA 0.147 58.370 58.200 0.038 0.000 1.000 1252 S CB 1.539 64.753 63.200 0.024 0.000 0.935 1252 S HN 0.796 nan 8.310 nan 0.000 0.551 1253 S N 1.631 117.350 115.700 0.031 0.000 2.402 1253 S HA -0.109 4.362 4.470 0.001 0.000 0.229 1253 S C 1.509 176.129 174.600 0.033 0.000 1.021 1253 S CA 0.770 58.989 58.200 0.031 0.000 0.974 1253 S CB -0.581 62.629 63.200 0.018 0.000 0.800 1253 S HN 0.787 nan 8.310 nan 0.000 0.484 1254 K N 1.465 121.880 120.400 0.026 0.000 2.097 1254 K HA 0.139 4.460 4.320 0.001 0.000 0.205 1254 K C 2.538 179.156 176.600 0.030 0.000 1.050 1254 K CA 1.037 57.339 56.287 0.025 0.000 0.938 1254 K CB -0.468 32.043 32.500 0.018 0.000 0.718 1254 K HN 0.497 nan 8.250 nan 0.000 0.442 1255 A N 1.343 124.181 122.820 0.030 0.000 1.873 1255 A HA -0.188 4.133 4.320 0.001 0.000 0.215 1255 A C 2.131 179.745 177.584 0.049 0.000 1.186 1255 A CA 1.474 53.529 52.037 0.030 0.000 0.616 1255 A CB -0.404 18.611 19.000 0.026 0.000 0.823 1255 A HN 0.233 nan 8.150 nan 0.000 0.442 1256 M N 0.046 119.685 119.600 0.064 0.000 2.159 1256 M HA -0.090 4.390 4.480 0.001 0.000 0.263 1256 M C 2.212 178.563 176.300 0.085 0.000 1.063 1256 M CA 2.127 57.479 55.300 0.087 0.000 1.110 1256 M CB -0.710 31.945 32.600 0.092 0.000 1.374 1256 M HN 0.381 nan 8.290 nan 0.000 0.411 1257 S N 0.042 115.782 115.700 0.066 0.000 2.353 1257 S HA -0.138 4.333 4.470 0.001 0.000 0.222 1257 S C 1.947 176.592 174.600 0.075 0.000 1.035 1257 S CA 1.804 60.043 58.200 0.065 0.000 1.025 1257 S CB -0.516 62.713 63.200 0.047 0.000 0.902 1257 S HN 0.609 nan 8.310 nan 0.000 0.440 1258 I N 1.336 121.944 120.570 0.064 0.000 2.194 1258 I HA -0.228 3.943 4.170 0.001 0.000 0.246 1258 I C 2.532 178.714 176.117 0.108 0.000 1.093 1258 I CA 1.196 62.537 61.300 0.068 0.000 1.355 1258 I CB -0.339 37.682 38.000 0.035 0.000 1.046 1258 I HN 0.371 nan 8.210 nan 0.000 0.413 1259 M N 0.017 119.682 119.600 0.107 0.000 2.159 1259 M HA -0.217 4.264 4.480 0.001 0.000 0.263 1259 M C 2.042 178.458 176.300 0.194 0.000 1.063 1259 M CA 1.694 57.091 55.300 0.162 0.000 1.110 1259 M CB -1.674 31.007 32.600 0.135 0.000 1.374 1259 M HN 0.255 nan 8.290 nan 0.000 0.411 1260 N N 0.210 119.003 118.700 0.154 0.000 2.188 1260 N HA -0.079 4.662 4.740 0.001 0.000 0.184 1260 N C 1.520 177.104 175.510 0.124 0.000 1.018 1260 N CA 1.603 54.748 53.050 0.159 0.000 0.858 1260 N CB 0.049 38.632 38.487 0.160 0.000 0.989 1260 N HN 0.196 nan 8.380 nan 0.000 0.426 1261 S N -0.418 115.356 115.700 0.124 0.000 2.383 1261 S HA -0.074 4.397 4.470 0.001 0.000 0.227 1261 S C 1.543 176.218 174.600 0.125 0.000 1.026 1261 S CA 0.674 58.939 58.200 0.108 0.000 0.981 1261 S CB -0.484 62.777 63.200 0.102 0.000 0.818 1261 S HN 0.476 nan 8.310 nan 0.000 0.472 1262 F N 2.933 122.883 119.950 0.000 0.000 2.075 1262 F HA -0.108 4.420 4.527 0.002 0.000 0.297 1262 F C 2.098 177.869 175.800 -0.049 0.000 1.113 1262 F CA 1.034 59.026 58.000 -0.013 0.000 1.218 1262 F CB -0.750 38.244 39.000 -0.010 0.000 0.984 1262 F HN -0.025 nan 8.300 nan 0.000 0.472 1263 V N 0.964 120.739 119.914 -0.232 0.000 2.407 1263 V HA -0.309 3.812 4.120 0.001 0.000 0.248 1263 V C 2.299 178.161 176.094 -0.387 0.000 1.055 1263 V CA 2.084 64.080 62.300 -0.507 0.000 1.049 1263 V CB -0.968 30.451 31.823 -0.673 0.000 0.662 1263 V HN 0.360 nan 8.190 nan 0.000 0.455 1264 N N 0.191 118.781 118.700 -0.183 0.000 2.080 1264 N HA -0.161 4.580 4.740 0.001 0.000 0.189 1264 N C 1.732 177.249 175.510 0.013 0.000 1.036 1264 N CA 1.633 54.652 53.050 -0.053 0.000 0.846 1264 N CB -0.587 37.919 38.487 0.032 0.000 1.015 1264 N HN 0.524 nan 8.380 nan 0.000 0.423 1265 D N 0.693 121.085 120.400 -0.013 0.000 2.160 1265 D HA -0.141 4.500 4.640 0.001 0.000 0.189 1265 D C 1.896 178.168 176.300 -0.047 0.000 1.003 1265 D CA 1.079 55.077 54.000 -0.003 0.000 0.846 1265 D CB -0.326 40.486 40.800 0.019 0.000 0.949 1265 D HN -0.007 nan 8.370 nan 0.000 0.446 1266 V N 0.237 120.041 119.914 -0.183 0.000 2.343 1266 V HA -0.202 3.919 4.120 0.001 0.000 0.247 1266 V C 2.306 178.334 176.094 -0.110 0.000 1.051 1266 V CA 1.785 63.961 62.300 -0.208 0.000 1.036 1266 V CB -0.797 30.760 31.823 -0.443 0.000 0.654 1266 V HN 0.247 nan 8.190 nan 0.000 0.451 1267 F N 1.366 121.184 119.950 -0.220 0.000 2.043 1267 F HA -0.261 4.267 4.527 0.000 0.000 0.297 1267 F C 2.418 178.164 175.800 -0.091 0.000 1.121 1267 F CA 2.444 60.356 58.000 -0.146 0.000 1.199 1267 F CB -0.268 38.659 39.000 -0.122 0.000 0.968 1267 F HN 0.183 nan 8.300 nan 0.000 0.478 1268 E N -0.041 120.258 120.200 0.165 0.000 2.058 1268 E HA -0.240 4.110 4.350 0.001 0.000 0.194 1268 E C 2.287 178.847 176.600 -0.066 0.000 0.997 1268 E CA 1.636 58.071 56.400 0.058 0.000 0.801 1268 E CB -0.185 29.585 29.700 0.118 0.000 0.746 1268 E HN 0.452 nan 8.360 nan 0.000 0.450 1269 R N 0.365 120.832 120.500 -0.056 0.000 2.083 1269 R HA -0.145 4.195 4.340 0.001 0.000 0.237 1269 R C 2.458 178.691 176.300 -0.112 0.000 1.137 1269 R CA 1.340 57.401 56.100 -0.066 0.000 0.951 1269 R CB -0.512 29.759 30.300 -0.048 0.000 0.851 1269 R HN 0.228 nan 8.270 nan 0.000 0.434 1270 I N 0.865 121.338 120.570 -0.161 0.000 2.142 1270 I HA -0.265 3.906 4.170 0.001 0.000 0.240 1270 I C 2.742 178.713 176.117 -0.242 0.000 1.078 1270 I CA 1.360 62.545 61.300 -0.191 0.000 1.343 1270 I CB -0.555 37.318 38.000 -0.212 0.000 1.046 1270 I HN 0.198 nan 8.210 nan 0.000 0.405 1271 A N 1.036 123.633 122.820 -0.371 0.000 1.908 1271 A HA -0.165 4.155 4.320 0.001 0.000 0.218 1271 A C 2.425 179.879 177.584 -0.216 0.000 1.181 1271 A CA 2.045 53.863 52.037 -0.365 0.000 0.627 1271 A CB -1.524 17.149 19.000 -0.545 0.000 0.818 1271 A HN 0.495 nan 8.150 nan 0.000 0.445 1272 G N -0.627 108.074 108.800 -0.165 0.000 2.459 1272 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 1272 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 1272 G C 1.461 176.292 174.900 -0.114 0.000 1.183 1272 G CA 1.110 46.148 45.100 -0.104 0.000 0.776 1272 G HN 0.432 nan 8.290 nan 0.000 0.552 1273 E N 0.813 120.943 120.200 -0.116 0.000 2.085 1273 E HA -0.100 4.251 4.350 0.001 0.000 0.194 1273 E C 2.937 179.442 176.600 -0.157 0.000 0.994 1273 E CA 1.103 57.434 56.400 -0.115 0.000 0.801 1273 E CB -0.630 29.016 29.700 -0.090 0.000 0.743 1273 E HN 0.331 nan 8.360 nan 0.000 0.453 1274 A N 0.486 123.208 122.820 -0.164 0.000 1.877 1274 A HA -0.203 4.118 4.320 0.001 0.000 0.216 1274 A C 2.460 179.918 177.584 -0.210 0.000 1.186 1274 A CA 2.123 54.054 52.037 -0.176 0.000 0.620 1274 A CB -0.861 18.032 19.000 -0.178 0.000 0.822 1274 A HN 0.283 nan 8.150 nan 0.000 0.443 1275 S N -0.723 114.859 115.700 -0.197 0.000 2.359 1275 S HA -0.246 4.225 4.470 0.001 0.000 0.223 1275 S C 2.229 176.675 174.600 -0.257 0.000 1.039 1275 S CA 1.886 59.961 58.200 -0.208 0.000 1.042 1275 S CB -0.322 62.816 63.200 -0.104 0.000 0.915 1275 S HN 0.618 nan 8.310 nan 0.000 0.439 1276 R N -0.186 120.155 120.500 -0.265 0.000 2.075 1276 R HA -0.008 4.333 4.340 0.001 0.000 0.232 1276 R C 2.298 178.049 176.300 -0.915 0.000 1.126 1276 R CA 1.309 57.081 56.100 -0.547 0.000 0.963 1276 R CB -0.580 29.378 30.300 -0.570 0.000 0.858 1276 R HN 0.329 nan 8.270 nan 0.000 0.435 1277 L N 0.850 121.738 121.223 -0.558 0.000 2.013 1277 L HA -0.194 4.147 4.340 0.001 0.000 0.212 1277 L C 2.214 178.943 176.870 -0.235 0.000 1.073 1277 L CA 2.112 56.748 54.840 -0.339 0.000 0.753 1277 L CB -0.858 41.097 42.059 -0.172 0.000 0.890 1277 L HN 0.177 nan 8.230 nan 0.000 0.432 1278 A N -2.061 120.604 122.820 -0.258 0.000 1.930 1278 A HA -0.216 4.104 4.320 0.001 0.000 0.217 1278 A C 2.172 179.648 177.584 -0.180 0.000 1.175 1278 A CA 1.523 53.427 52.037 -0.221 0.000 0.627 1278 A CB -0.756 18.066 19.000 -0.297 0.000 0.815 1278 A HN 0.630 nan 8.150 nan 0.000 0.443 1279 H N -1.608 117.381 119.070 -0.135 0.000 2.363 1279 H HA -0.053 4.504 4.556 0.001 0.000 0.301 1279 H C 1.733 177.125 175.328 0.106 0.000 1.074 1279 H CA 1.394 57.422 56.048 -0.034 0.000 1.354 1279 H CB -0.514 29.220 29.762 -0.047 0.000 1.397 1279 H HN 0.766 nan 8.280 nan 0.000 0.516 1280 Y N 0.599 120.966 120.300 0.112 0.000 2.465 1280 Y HA -0.126 4.425 4.550 0.002 0.000 0.289 1280 Y C 1.374 177.296 175.900 0.036 0.000 1.150 1280 Y CA 0.202 58.336 58.100 0.057 0.000 1.293 1280 Y CB 0.139 38.619 38.460 0.033 0.000 0.977 1280 Y HN 0.213 nan 8.280 nan 0.000 0.556 1281 N N 0.056 118.857 118.700 0.170 0.000 2.204 1281 N HA 0.049 4.790 4.740 0.001 0.000 0.219 1281 N C -0.406 175.142 175.510 0.064 0.000 1.151 1281 N CA 0.132 53.237 53.050 0.093 0.000 0.867 1281 N CB 0.479 38.998 38.487 0.053 0.000 1.043 1281 N HN 0.171 nan 8.380 nan 0.000 0.516 1282 K N 0.998 121.450 120.400 0.086 0.000 3.257 1282 K HA -0.179 4.141 4.320 0.001 0.000 0.270 1282 K C -0.701 175.919 176.600 0.034 0.000 0.984 1282 K CA 0.637 56.967 56.287 0.071 0.000 0.739 1282 K CB -0.755 31.779 32.500 0.056 0.000 1.351 1282 K HN 0.104 nan 8.250 nan 0.000 0.463 1283 R N 0.237 120.740 120.500 0.005 0.000 2.480 1283 R HA 0.175 4.516 4.340 0.001 0.000 0.306 1283 R C 0.871 177.130 176.300 -0.067 0.000 0.958 1283 R CA -0.320 55.761 56.100 -0.030 0.000 0.861 1283 R CB 1.638 31.909 30.300 -0.048 0.000 1.171 1283 R HN 0.281 nan 8.270 nan 0.000 0.445 1284 S N -0.305 115.368 115.700 -0.045 0.000 2.593 1284 S HA 0.047 4.518 4.470 0.001 0.000 0.217 1284 S C 0.521 175.078 174.600 -0.072 0.000 0.966 1284 S CA -0.013 58.155 58.200 -0.053 0.000 0.914 1284 S CB 0.245 63.436 63.200 -0.014 0.000 0.776 1284 S HN 0.445 nan 8.310 nan 0.000 0.523 1285 T N 2.519 117.029 114.554 -0.073 0.000 2.829 1285 T HA 0.585 4.936 4.350 0.001 0.000 0.280 1285 T C -0.440 174.206 174.700 -0.091 0.000 0.999 1285 T CA -0.560 61.498 62.100 -0.070 0.000 0.983 1285 T CB 1.505 70.346 68.868 -0.045 0.000 0.968 1285 T HN 0.184 nan 8.240 nan 0.000 0.446 1286 I N 3.720 124.234 120.570 -0.094 0.000 2.321 1286 I HA 0.346 4.517 4.170 0.001 0.000 0.291 1286 I C 1.065 177.134 176.117 -0.080 0.000 0.998 1286 I CA -0.529 60.709 61.300 -0.105 0.000 1.227 1286 I CB 1.273 39.200 38.000 -0.122 0.000 1.368 1286 I HN 0.754 nan 8.210 nan 0.000 0.466 1287 T N 0.605 115.115 114.554 -0.073 0.000 2.870 1287 T HA 0.214 4.564 4.350 0.001 0.000 0.277 1287 T C 1.247 175.909 174.700 -0.063 0.000 1.000 1287 T CA -0.091 61.974 62.100 -0.058 0.000 0.982 1287 T CB 1.460 70.303 68.868 -0.042 0.000 1.249 1287 T HN 0.563 nan 8.240 nan 0.000 0.589 1288 S N -0.168 115.501 115.700 -0.053 0.000 2.400 1288 S HA -0.195 4.276 4.470 0.001 0.000 0.232 1288 S C 2.064 176.635 174.600 -0.049 0.000 1.025 1288 S CA 1.044 59.212 58.200 -0.054 0.000 0.993 1288 S CB -0.762 62.413 63.200 -0.041 0.000 0.808 1288 S HN 0.770 nan 8.310 nan 0.000 0.478 1289 R N 1.308 121.783 120.500 -0.041 0.000 2.096 1289 R HA -0.093 4.248 4.340 0.001 0.000 0.235 1289 R C 2.102 178.373 176.300 -0.048 0.000 1.127 1289 R CA 1.667 57.745 56.100 -0.037 0.000 0.968 1289 R CB -0.164 30.119 30.300 -0.029 0.000 0.861 1289 R HN 0.473 nan 8.270 nan 0.000 0.440 1290 E N 0.897 121.060 120.200 -0.063 0.000 2.028 1290 E HA -0.177 4.173 4.350 0.001 0.000 0.191 1290 E C 2.091 178.640 176.600 -0.086 0.000 0.988 1290 E CA 0.812 57.164 56.400 -0.079 0.000 0.799 1290 E CB -0.366 29.273 29.700 -0.102 0.000 0.755 1290 E HN 0.340 nan 8.360 nan 0.000 0.447 1291 I N 1.565 122.079 120.570 -0.093 0.000 2.236 1291 I HA -0.290 3.881 4.170 0.001 0.000 0.249 1291 I C 2.545 178.615 176.117 -0.078 0.000 1.102 1291 I CA 1.415 62.654 61.300 -0.101 0.000 1.365 1291 I CB -1.001 36.937 38.000 -0.102 0.000 1.051 1291 I HN 0.240 nan 8.210 nan 0.000 0.420 1292 Q N 0.344 120.109 119.800 -0.059 0.000 2.083 1292 Q HA -0.146 4.194 4.340 0.001 0.000 0.198 1292 Q C 2.115 178.092 176.000 -0.039 0.000 0.969 1292 Q CA 1.997 57.775 55.803 -0.043 0.000 0.838 1292 Q CB 0.125 28.844 28.738 -0.031 0.000 0.900 1292 Q HN 0.432 nan 8.270 nan 0.000 0.436 1293 T N 0.602 115.132 114.554 -0.039 0.000 2.867 1293 T HA -0.071 4.280 4.350 0.001 0.000 0.268 1293 T C 1.722 176.400 174.700 -0.036 0.000 1.057 1293 T CA 0.957 63.039 62.100 -0.030 0.000 1.136 1293 T CB -0.242 68.611 68.868 -0.025 0.000 0.874 1293 T HN 0.420 nan 8.240 nan 0.000 0.466 1294 A N 1.102 123.889 122.820 -0.055 0.000 1.877 1294 A HA -0.048 4.273 4.320 0.001 0.000 0.216 1294 A C 2.571 180.123 177.584 -0.054 0.000 1.186 1294 A CA 1.291 53.289 52.037 -0.064 0.000 0.620 1294 A CB -1.067 17.875 19.000 -0.096 0.000 0.822 1294 A HN 0.342 nan 8.150 nan 0.000 0.443 1295 V N 0.233 120.114 119.914 -0.055 0.000 2.332 1295 V HA -0.248 3.873 4.120 0.001 0.000 0.248 1295 V C 2.749 178.826 176.094 -0.028 0.000 1.055 1295 V CA 2.060 64.334 62.300 -0.043 0.000 1.038 1295 V CB -0.784 31.015 31.823 -0.040 0.000 0.651 1295 V HN 0.459 nan 8.190 nan 0.000 0.450 1296 R N -0.435 120.051 120.500 -0.025 0.000 2.096 1296 R HA -0.055 4.286 4.340 0.001 0.000 0.235 1296 R C 2.191 178.484 176.300 -0.013 0.000 1.127 1296 R CA 1.336 57.426 56.100 -0.017 0.000 0.968 1296 R CB -0.653 29.638 30.300 -0.015 0.000 0.861 1296 R HN 0.446 nan 8.270 nan 0.000 0.440 1297 L N 0.013 121.228 121.223 -0.014 0.000 2.156 1297 L HA -0.124 4.216 4.340 0.001 0.000 0.208 1297 L C 2.285 179.151 176.870 -0.007 0.000 1.095 1297 L CA 0.685 55.521 54.840 -0.006 0.000 0.770 1297 L CB -0.182 41.875 42.059 -0.003 0.000 0.914 1297 L HN 0.089 nan 8.230 nan 0.000 0.439 1298 L N -1.158 120.057 121.223 -0.014 0.000 2.221 1298 L HA 0.120 4.460 4.340 0.001 0.000 0.202 1298 L C 0.677 177.546 176.870 -0.003 0.000 1.074 1298 L CA 0.612 55.446 54.840 -0.011 0.000 0.795 1298 L CB 0.342 42.386 42.059 -0.025 0.000 0.960 1298 L HN 0.009 nan 8.230 nan 0.000 0.458 1299 L N 0.171 121.392 121.223 -0.004 0.000 2.334 1299 L HA 0.347 4.688 4.340 0.001 0.000 0.277 1299 L C -2.031 174.840 176.870 0.002 0.000 1.075 1299 L CA -2.077 52.766 54.840 0.006 0.000 0.804 1299 L CB 0.174 42.238 42.059 0.008 0.000 1.174 1299 L HN -0.128 nan 8.230 nan 0.000 0.438 1300 P HA 0.042 nan 4.420 nan 0.000 0.269 1300 P C 0.817 178.107 177.300 -0.016 0.000 1.215 1300 P CA 0.124 63.223 63.100 -0.002 0.000 0.780 1300 P CB 0.842 32.546 31.700 0.005 0.000 0.898 1301 G N 2.146 110.932 108.800 -0.024 0.000 3.676 1301 G HA2 -0.406 3.554 3.960 0.001 0.000 0.271 1301 G HA3 -0.406 3.554 3.960 0.001 0.000 0.271 1301 G C 1.437 176.292 174.900 -0.074 0.000 0.946 1301 G CA 1.399 46.474 45.100 -0.042 0.000 0.788 1301 G HN 0.504 nan 8.290 nan 0.000 1.315 1302 E N 0.389 120.534 120.200 -0.092 0.000 2.110 1302 E HA 0.016 4.367 4.350 0.001 0.000 0.193 1302 E C 2.791 179.285 176.600 -0.177 0.000 0.988 1302 E CA 0.743 57.034 56.400 -0.182 0.000 0.804 1302 E CB -0.431 29.178 29.700 -0.152 0.000 0.745 1302 E HN 0.540 nan 8.360 nan 0.000 0.458 1303 L N -0.500 120.692 121.223 -0.053 0.000 2.046 1303 L HA -0.197 4.143 4.340 0.001 0.000 0.208 1303 L C 2.359 179.233 176.870 0.008 0.000 1.077 1303 L CA 1.230 56.078 54.840 0.013 0.000 0.747 1303 L CB -0.506 41.576 42.059 0.039 0.000 0.896 1303 L HN 0.158 nan 8.230 nan 0.000 0.432 1304 A N 0.103 122.911 122.820 -0.020 0.000 1.898 1304 A HA -0.211 4.110 4.320 0.001 0.000 0.216 1304 A C 2.300 179.870 177.584 -0.023 0.000 1.181 1304 A CA 1.623 53.651 52.037 -0.016 0.000 0.620 1304 A CB -0.315 18.672 19.000 -0.022 0.000 0.819 1304 A HN 0.311 nan 8.150 nan 0.000 0.442 1305 K N -1.056 119.300 120.400 -0.074 0.000 2.009 1305 K HA -0.179 4.142 4.320 0.001 0.000 0.210 1305 K C 2.065 178.663 176.600 -0.003 0.000 1.049 1305 K CA 1.673 57.910 56.287 -0.083 0.000 0.929 1305 K CB -0.408 31.983 32.500 -0.181 0.000 0.714 1305 K HN 0.549 nan 8.250 nan 0.000 0.440 1306 H N 0.178 119.249 119.070 0.002 0.000 2.387 1306 H HA 0.001 4.558 4.556 0.001 0.000 0.299 1306 H C 2.083 177.411 175.328 -0.000 0.000 1.090 1306 H CA 1.335 57.385 56.048 0.002 0.000 1.332 1306 H CB -0.451 29.314 29.762 0.005 0.000 1.386 1306 H HN 0.285 nan 8.280 nan 0.000 0.516 1307 A N 0.587 123.480 122.820 0.121 0.000 1.902 1307 A HA -0.117 4.204 4.320 0.001 0.000 0.217 1307 A C 2.819 180.425 177.584 0.035 0.000 1.181 1307 A CA 1.657 53.729 52.037 0.059 0.000 0.623 1307 A CB -0.882 18.137 19.000 0.032 0.000 0.818 1307 A HN 0.226 nan 8.150 nan 0.000 0.443 1308 V N -0.213 119.719 119.914 0.030 0.000 2.332 1308 V HA -0.237 3.883 4.120 0.001 0.000 0.248 1308 V C 2.850 178.958 176.094 0.024 0.000 1.055 1308 V CA 2.372 64.681 62.300 0.015 0.000 1.038 1308 V CB -0.813 31.015 31.823 0.008 0.000 0.651 1308 V HN 0.700 nan 8.190 nan 0.000 0.450 1309 S N -0.626 115.103 115.700 0.047 0.000 2.356 1309 S HA -0.223 4.247 4.470 0.001 0.000 0.223 1309 S C 2.026 176.643 174.600 0.029 0.000 1.032 1309 S CA 1.628 59.856 58.200 0.047 0.000 1.005 1309 S CB -0.289 62.961 63.200 0.084 0.000 0.867 1309 S HN 0.641 nan 8.310 nan 0.000 0.449 1310 E N 0.292 120.509 120.200 0.029 0.000 2.110 1310 E HA -0.079 4.271 4.350 0.001 0.000 0.193 1310 E C 2.181 178.784 176.600 0.006 0.000 0.988 1310 E CA 1.144 57.551 56.400 0.011 0.000 0.804 1310 E CB -0.779 28.927 29.700 0.009 0.000 0.745 1310 E HN 0.671 nan 8.360 nan 0.000 0.458 1311 G N 0.569 109.371 108.800 0.003 0.000 2.396 1311 G HA2 -0.190 3.771 3.960 0.001 0.000 0.214 1311 G HA3 -0.190 3.771 3.960 0.001 0.000 0.214 1311 G C 1.684 176.581 174.900 -0.005 0.000 1.166 1311 G CA 1.135 46.229 45.100 -0.009 0.000 0.793 1311 G HN 0.195 nan 8.290 nan 0.000 0.533 1312 T N 0.660 115.215 114.554 0.002 0.000 2.652 1312 T HA -0.121 4.230 4.350 0.001 0.000 0.267 1312 T C 2.214 176.923 174.700 0.014 0.000 1.039 1312 T CA 1.528 63.632 62.100 0.007 0.000 1.153 1312 T CB -0.197 68.677 68.868 0.010 0.000 0.863 1312 T HN 0.300 nan 8.240 nan 0.000 0.428 1313 K N 0.907 121.315 120.400 0.014 0.000 2.044 1313 K HA -0.146 4.175 4.320 0.001 0.000 0.210 1313 K C 2.472 179.088 176.600 0.026 0.000 1.049 1313 K CA 1.495 57.792 56.287 0.018 0.000 0.927 1313 K CB -0.338 32.169 32.500 0.013 0.000 0.713 1313 K HN 0.318 nan 8.250 nan 0.000 0.443 1314 A N 0.300 123.133 122.820 0.020 0.000 1.969 1314 A HA -0.069 4.252 4.320 0.001 0.000 0.218 1314 A C 2.189 179.805 177.584 0.053 0.000 1.169 1314 A CA 1.250 53.305 52.037 0.030 0.000 0.635 1314 A CB -0.329 18.674 19.000 0.005 0.000 0.810 1314 A HN 0.172 nan 8.150 nan 0.000 0.445 1315 V N -0.499 119.435 119.914 0.034 0.000 2.270 1315 V HA -0.209 3.911 4.120 0.001 0.000 0.245 1315 V C 2.738 178.895 176.094 0.105 0.000 1.043 1315 V CA 2.462 64.796 62.300 0.056 0.000 1.014 1315 V CB -1.246 30.588 31.823 0.019 0.000 0.645 1315 V HN 0.574 nan 8.190 nan 0.000 0.447 1316 T N 0.031 114.624 114.554 0.064 0.000 2.653 1316 T HA -0.337 4.014 4.350 0.001 0.000 0.268 1316 T C 1.914 176.652 174.700 0.063 0.000 1.035 1316 T CA 2.377 64.509 62.100 0.055 0.000 1.154 1316 T CB -0.271 68.617 68.868 0.034 0.000 0.862 1316 T HN 0.539 nan 8.240 nan 0.000 0.441 1317 K N -0.070 120.372 120.400 0.070 0.000 2.001 1317 K HA -0.133 4.188 4.320 0.001 0.000 0.208 1317 K C 2.202 178.858 176.600 0.093 0.000 1.048 1317 K CA 1.220 57.546 56.287 0.066 0.000 0.932 1317 K CB -0.533 32.003 32.500 0.060 0.000 0.715 1317 K HN 0.390 nan 8.250 nan 0.000 0.437 1318 Y N 1.653 121.953 120.300 -0.001 0.000 2.193 1318 Y HA -0.250 4.300 4.550 0.000 0.000 0.285 1318 Y C 2.157 178.057 175.900 -0.001 0.000 1.166 1318 Y CA 2.299 60.399 58.100 -0.001 0.000 1.181 1318 Y CB -0.638 37.821 38.460 -0.002 0.000 0.976 1318 Y HN 0.128 nan 8.280 nan 0.000 0.520 1319 T N -0.763 113.864 114.554 0.121 0.000 2.720 1319 T HA -0.199 4.152 4.350 0.001 0.000 0.268 1319 T C 2.003 176.671 174.700 -0.053 0.000 1.037 1319 T CA 1.923 64.041 62.100 0.031 0.000 1.144 1319 T CB -0.520 68.393 68.868 0.075 0.000 0.864 1319 T HN 0.591 nan 8.240 nan 0.000 0.444 1320 S N 0.755 116.436 115.700 -0.032 0.000 2.562 1320 S HA 0.299 4.769 4.470 0.001 0.000 0.221 1320 S C 2.251 176.814 174.600 -0.063 0.000 0.975 1320 S CA 0.700 58.877 58.200 -0.038 0.000 0.918 1320 S CB -0.214 62.979 63.200 -0.013 0.000 0.772 1320 S HN 0.434 nan 8.310 nan 0.000 0.531 1321 A N 1.750 124.507 122.820 -0.105 0.000 2.032 1321 A HA -0.016 4.305 4.320 0.001 0.000 0.221 1321 A C 1.193 178.717 177.584 -0.100 0.000 1.165 1321 A CA 1.023 52.995 52.037 -0.109 0.000 0.645 1321 A CB -0.241 18.656 19.000 -0.171 0.000 0.807 1321 A HN 0.574 nan 8.150 nan 0.000 0.453 1322 K N 0.000 120.333 120.400 -0.111 0.000 2.780 1322 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1322 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 1322 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543