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 1p3p_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 0.000 176.282 176.300 -0.030 0.000 0.893 1230 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 1230 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 1231 K N 2.844 123.225 120.400 -0.031 0.000 2.253 1231 K HA 0.342 4.662 4.320 -0.000 0.000 0.277 1231 K C -0.757 175.813 176.600 -0.050 0.000 1.053 1231 K CA -0.779 55.486 56.287 -0.037 0.000 0.892 1231 K CB 1.920 34.404 32.500 -0.027 0.000 1.102 1231 K HN 0.523 nan 8.250 nan 0.000 0.469 1232 E N 1.467 121.625 120.200 -0.071 0.000 2.374 1232 E HA 0.146 4.496 4.350 -0.000 0.000 0.260 1232 E C -0.389 176.140 176.600 -0.119 0.000 1.101 1232 E CA -0.384 55.955 56.400 -0.102 0.000 0.907 1232 E CB 1.345 30.959 29.700 -0.143 0.000 1.014 1232 E HN 0.716 nan 8.360 nan 0.000 0.427 1233 S N 0.557 116.173 115.700 -0.140 0.000 2.567 1233 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 1233 S C -0.963 173.577 174.600 -0.100 0.000 1.152 1233 S CA -0.684 57.454 58.200 -0.103 0.000 0.835 1233 S CB 0.348 63.544 63.200 -0.006 0.000 1.115 1233 S HN 0.525 nan 8.310 nan 0.000 0.459 1234 Y N 1.934 122.310 120.300 0.126 0.000 2.471 1234 Y HA 0.318 4.868 4.550 -0.000 0.000 0.286 1234 Y C 2.342 178.375 175.900 0.222 0.000 1.188 1234 Y CA 0.398 58.653 58.100 0.258 0.000 1.286 1234 Y CB -0.419 38.143 38.460 0.171 0.000 1.072 1234 Y HN 0.838 nan 8.280 nan 0.000 0.517 1235 A N 1.457 124.401 122.820 0.207 0.000 1.896 1235 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 1235 A C 2.236 179.869 177.584 0.081 0.000 1.206 1235 A CA 2.395 54.510 52.037 0.131 0.000 0.647 1235 A CB -1.111 17.921 19.000 0.054 0.000 0.828 1235 A HN 0.668 nan 8.150 nan 0.000 0.455 1236 I N -3.573 116.931 120.570 -0.110 0.000 2.286 1236 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 1236 I C 2.294 178.315 176.117 -0.160 0.000 1.115 1236 I CA 1.961 63.136 61.300 -0.208 0.000 1.392 1236 I CB -0.683 37.051 38.000 -0.443 0.000 1.065 1236 I HN 0.398 nan 8.210 nan 0.000 0.418 1237 Y N 1.240 121.631 120.300 0.151 0.000 2.263 1237 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 1237 Y C 2.763 178.750 175.900 0.145 0.000 1.130 1237 Y CA 1.073 59.262 58.100 0.148 0.000 1.179 1237 Y CB -0.708 37.859 38.460 0.179 0.000 0.998 1237 Y HN -0.056 nan 8.280 nan 0.000 0.532 1238 V N -0.763 119.329 119.914 0.298 0.000 2.307 1238 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 1238 V C 1.994 178.179 176.094 0.151 0.000 1.045 1238 V CA 1.864 64.292 62.300 0.213 0.000 1.024 1238 V CB -0.741 31.211 31.823 0.215 0.000 0.651 1238 V HN 0.407 nan 8.190 nan 0.000 0.449 1239 Y N 0.978 121.318 120.300 0.068 0.000 2.145 1239 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 1239 Y C 2.523 178.446 175.900 0.039 0.000 1.145 1239 Y CA 1.936 60.059 58.100 0.038 0.000 1.148 1239 Y CB -0.184 38.279 38.460 0.005 0.000 0.981 1239 Y HN 0.171 nan 8.280 nan 0.000 0.507 1240 K N -0.823 119.640 120.400 0.106 0.000 2.009 1240 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 1240 K C 1.950 178.544 176.600 -0.010 0.000 1.049 1240 K CA 1.966 58.286 56.287 0.054 0.000 0.929 1240 K CB -0.617 31.946 32.500 0.105 0.000 0.714 1240 K HN 0.148 nan 8.250 nan 0.000 0.440 1241 V N 1.703 121.633 119.914 0.028 0.000 2.490 1241 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 1241 V C 2.143 178.205 176.094 -0.053 0.000 1.061 1241 V CA 1.339 63.643 62.300 0.007 0.000 1.064 1241 V CB -0.422 31.430 31.823 0.047 0.000 0.670 1241 V HN 0.291 nan 8.190 nan 0.000 0.461 1242 L N 0.333 121.492 121.223 -0.107 0.000 2.017 1242 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 1242 L C 2.311 179.077 176.870 -0.173 0.000 1.073 1242 L CA 1.980 56.727 54.840 -0.155 0.000 0.745 1242 L CB -0.789 41.104 42.059 -0.277 0.000 0.894 1242 L HN 0.122 nan 8.230 nan 0.000 0.432 1243 K N -0.209 120.047 120.400 -0.240 0.000 2.362 1243 K HA -0.086 4.233 4.320 -0.000 0.000 0.200 1243 K C 2.044 178.593 176.600 -0.085 0.000 1.046 1243 K CA 1.017 57.209 56.287 -0.159 0.000 0.952 1243 K CB -0.241 32.171 32.500 -0.147 0.000 0.753 1243 K HN 0.608 nan 8.250 nan 0.000 0.466 1244 Q N 0.173 119.926 119.800 -0.079 0.000 2.096 1244 Q HA -0.066 4.274 4.340 -0.000 0.000 0.197 1244 Q C 2.047 177.985 176.000 -0.104 0.000 0.964 1244 Q CA 1.421 57.184 55.803 -0.066 0.000 0.838 1244 Q CB 0.079 28.789 28.738 -0.046 0.000 0.906 1244 Q HN 0.256 nan 8.270 nan 0.000 0.444 1245 V N -3.105 116.719 119.914 -0.150 0.000 2.878 1245 V HA 0.046 4.166 4.120 -0.000 0.000 0.250 1245 V C 0.461 176.239 176.094 -0.527 0.000 1.075 1245 V CA 0.788 62.902 62.300 -0.310 0.000 1.096 1245 V CB 0.114 31.742 31.823 -0.324 0.000 0.724 1245 V HN 0.252 nan 8.190 nan 0.000 0.467 1246 H N 0.123 119.160 119.070 -0.055 0.000 2.596 1246 H HA 0.351 4.906 4.556 -0.000 0.000 0.240 1246 H C -2.395 172.896 175.328 -0.061 0.000 1.406 1246 H CA -1.576 54.442 56.048 -0.050 0.000 1.504 1246 H CB 1.416 31.148 29.762 -0.050 0.000 1.688 1246 H HN 0.232 nan 8.280 nan 0.000 0.546 1247 P HA -0.158 nan 4.420 nan 0.000 0.218 1247 P C 0.524 177.836 177.300 0.021 0.000 1.150 1247 P CA 1.443 64.550 63.100 0.012 0.000 0.841 1247 P CB 0.451 32.158 31.700 0.011 0.000 0.784 1248 D N -1.960 118.462 120.400 0.037 0.000 2.559 1248 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 1248 D C -0.081 176.229 176.300 0.016 0.000 1.226 1248 D CA 0.316 54.331 54.000 0.026 0.000 0.830 1248 D CB 0.182 40.995 40.800 0.023 0.000 1.028 1248 D HN 0.100 nan 8.370 nan 0.000 0.492 1249 T N -0.056 114.505 114.554 0.011 0.000 2.829 1249 T HA 0.614 4.963 4.350 -0.000 0.000 0.280 1249 T C 0.554 175.258 174.700 0.006 0.000 0.999 1249 T CA -0.645 61.450 62.100 -0.008 0.000 0.983 1249 T CB 2.412 71.251 68.868 -0.048 0.000 0.968 1249 T HN 0.057 nan 8.240 nan 0.000 0.446 1250 G N 0.985 109.809 108.800 0.040 0.000 2.795 1250 G HA2 0.821 4.780 3.960 -0.000 0.000 0.267 1250 G HA3 0.821 4.780 3.960 -0.000 0.000 0.267 1250 G C -1.286 173.671 174.900 0.095 0.000 1.362 1250 G CA -0.679 44.489 45.100 0.113 0.000 1.048 1250 G HN 0.786 nan 8.290 nan 0.000 0.547 1251 I N -0.020 120.640 120.570 0.150 0.000 2.644 1251 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 1251 I C 0.284 176.455 176.117 0.091 0.000 1.180 1251 I CA -0.743 60.621 61.300 0.106 0.000 1.040 1251 I CB 2.088 40.163 38.000 0.124 0.000 1.255 1251 I HN 0.704 nan 8.210 nan 0.000 0.422 1252 S N 3.820 119.554 115.700 0.056 0.000 2.600 1252 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 1252 S C 1.242 175.869 174.600 0.044 0.000 1.325 1252 S CA 0.153 58.377 58.200 0.041 0.000 1.002 1252 S CB 1.516 64.732 63.200 0.027 0.000 0.921 1252 S HN 0.801 nan 8.310 nan 0.000 0.554 1253 S N 1.576 117.295 115.700 0.032 0.000 2.402 1253 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 1253 S C 1.548 176.170 174.600 0.035 0.000 1.021 1253 S CA 0.759 58.977 58.200 0.031 0.000 0.974 1253 S CB -0.599 62.611 63.200 0.017 0.000 0.800 1253 S HN 0.781 nan 8.310 nan 0.000 0.484 1254 K N 1.654 122.072 120.400 0.030 0.000 2.097 1254 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 1254 K C 2.527 179.149 176.600 0.038 0.000 1.049 1254 K CA 1.176 57.481 56.287 0.030 0.000 0.933 1254 K CB -0.521 31.992 32.500 0.022 0.000 0.717 1254 K HN 0.500 nan 8.250 nan 0.000 0.442 1255 A N 1.059 123.902 122.820 0.038 0.000 1.969 1255 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 1255 A C 2.077 179.698 177.584 0.061 0.000 1.169 1255 A CA 1.365 53.426 52.037 0.041 0.000 0.635 1255 A CB -0.334 18.686 19.000 0.035 0.000 0.810 1255 A HN 0.238 nan 8.150 nan 0.000 0.445 1256 M N -0.501 119.143 119.600 0.073 0.000 2.254 1256 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 1256 M C 2.156 178.514 176.300 0.097 0.000 1.066 1256 M CA 1.811 57.169 55.300 0.097 0.000 1.123 1256 M CB -0.543 32.116 32.600 0.099 0.000 1.388 1256 M HN 0.326 nan 8.290 nan 0.000 0.425 1257 S N -0.002 115.743 115.700 0.075 0.000 2.356 1257 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 1257 S C 1.899 176.552 174.600 0.089 0.000 1.032 1257 S CA 1.536 59.780 58.200 0.074 0.000 1.005 1257 S CB -0.420 62.812 63.200 0.053 0.000 0.867 1257 S HN 0.596 nan 8.310 nan 0.000 0.449 1258 I N 1.253 121.871 120.570 0.080 0.000 2.286 1258 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 1258 I C 2.387 178.587 176.117 0.138 0.000 1.115 1258 I CA 0.972 62.325 61.300 0.089 0.000 1.392 1258 I CB -0.236 37.797 38.000 0.055 0.000 1.065 1258 I HN 0.353 nan 8.210 nan 0.000 0.418 1259 M N -0.099 119.583 119.600 0.137 0.000 2.159 1259 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 1259 M C 2.033 178.474 176.300 0.234 0.000 1.063 1259 M CA 1.631 57.050 55.300 0.200 0.000 1.110 1259 M CB -1.647 31.050 32.600 0.163 0.000 1.374 1259 M HN 0.234 nan 8.290 nan 0.000 0.411 1260 N N 0.229 119.043 118.700 0.189 0.000 2.188 1260 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 1260 N C 1.586 177.191 175.510 0.160 0.000 1.018 1260 N CA 1.608 54.780 53.050 0.202 0.000 0.858 1260 N CB 0.058 38.657 38.487 0.186 0.000 0.989 1260 N HN 0.172 nan 8.380 nan 0.000 0.426 1261 S N -0.271 115.515 115.700 0.145 0.000 2.356 1261 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 1261 S C 1.596 176.272 174.600 0.126 0.000 1.032 1261 S CA 0.954 59.226 58.200 0.120 0.000 1.005 1261 S CB -0.578 62.691 63.200 0.115 0.000 0.867 1261 S HN 0.501 nan 8.310 nan 0.000 0.449 1262 F N 2.786 122.750 119.950 0.024 0.000 2.095 1262 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 1262 F C 2.077 177.864 175.800 -0.021 0.000 1.104 1262 F CA 1.104 59.107 58.000 0.006 0.000 1.232 1262 F CB -0.703 38.299 39.000 0.003 0.000 0.987 1262 F HN -0.022 nan 8.300 nan 0.000 0.475 1263 V N 1.115 120.839 119.914 -0.316 0.000 2.295 1263 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 1263 V C 2.300 178.181 176.094 -0.355 0.000 1.049 1263 V CA 2.152 64.123 62.300 -0.549 0.000 1.024 1263 V CB -0.888 30.532 31.823 -0.671 0.000 0.648 1263 V HN 0.388 nan 8.190 nan 0.000 0.447 1264 N N 0.154 118.773 118.700 -0.135 0.000 2.166 1264 N HA -0.177 4.562 4.740 -0.000 0.000 0.186 1264 N C 1.670 177.194 175.510 0.023 0.000 1.019 1264 N CA 1.702 54.750 53.050 -0.004 0.000 0.856 1264 N CB -0.361 38.159 38.487 0.055 0.000 0.993 1264 N HN 0.552 nan 8.380 nan 0.000 0.426 1265 D N 0.853 121.230 120.400 -0.038 0.000 2.078 1265 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 1265 D C 1.970 178.232 176.300 -0.063 0.000 0.990 1265 D CA 0.774 54.762 54.000 -0.021 0.000 0.827 1265 D CB -0.144 40.658 40.800 0.002 0.000 0.975 1265 D HN -0.084 nan 8.370 nan 0.000 0.451 1266 V N 0.506 120.292 119.914 -0.214 0.000 2.392 1266 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 1266 V C 2.305 178.330 176.094 -0.115 0.000 1.059 1266 V CA 1.763 63.935 62.300 -0.213 0.000 1.051 1266 V CB -0.808 30.762 31.823 -0.422 0.000 0.658 1266 V HN 0.249 nan 8.190 nan 0.000 0.455 1267 F N 1.398 121.212 119.950 -0.227 0.000 2.069 1267 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 1267 F C 2.426 178.169 175.800 -0.095 0.000 1.113 1267 F CA 2.358 60.267 58.000 -0.152 0.000 1.214 1267 F CB -0.181 38.745 39.000 -0.123 0.000 0.978 1267 F HN 0.202 nan 8.300 nan 0.000 0.474 1268 E N 0.004 120.330 120.200 0.210 0.000 2.077 1268 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 1268 E C 2.300 178.868 176.600 -0.052 0.000 0.989 1268 E CA 1.258 57.721 56.400 0.104 0.000 0.800 1268 E CB -0.226 29.556 29.700 0.136 0.000 0.746 1268 E HN 0.453 nan 8.360 nan 0.000 0.452 1269 R N 0.453 120.923 120.500 -0.051 0.000 2.083 1269 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 1269 R C 2.431 178.661 176.300 -0.116 0.000 1.137 1269 R CA 1.212 57.272 56.100 -0.067 0.000 0.951 1269 R CB -0.429 29.842 30.300 -0.048 0.000 0.851 1269 R HN 0.234 nan 8.270 nan 0.000 0.434 1270 I N 0.570 121.035 120.570 -0.175 0.000 2.202 1270 I HA -0.235 3.934 4.170 -0.000 0.000 0.242 1270 I C 2.662 178.628 176.117 -0.251 0.000 1.091 1270 I CA 1.211 62.388 61.300 -0.204 0.000 1.368 1270 I CB -0.407 37.455 38.000 -0.229 0.000 1.058 1270 I HN 0.173 nan 8.210 nan 0.000 0.410 1271 A N 0.879 123.478 122.820 -0.367 0.000 1.902 1271 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 1271 A C 2.430 179.889 177.584 -0.209 0.000 1.181 1271 A CA 1.848 53.674 52.037 -0.351 0.000 0.623 1271 A CB -1.433 17.265 19.000 -0.502 0.000 0.818 1271 A HN 0.461 nan 8.150 nan 0.000 0.443 1272 G N -0.524 108.184 108.800 -0.153 0.000 2.440 1272 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 1272 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 1272 G C 1.448 176.278 174.900 -0.117 0.000 1.154 1272 G CA 1.028 46.069 45.100 -0.098 0.000 0.767 1272 G HN 0.459 nan 8.290 nan 0.000 0.552 1273 E N 0.848 120.977 120.200 -0.119 0.000 2.058 1273 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 1273 E C 3.000 179.501 176.600 -0.165 0.000 0.997 1273 E CA 1.160 57.490 56.400 -0.116 0.000 0.801 1273 E CB -0.627 29.017 29.700 -0.093 0.000 0.746 1273 E HN 0.336 nan 8.360 nan 0.000 0.450 1274 A N 0.858 123.573 122.820 -0.176 0.000 1.908 1274 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 1274 A C 2.443 179.881 177.584 -0.245 0.000 1.181 1274 A CA 2.082 54.003 52.037 -0.193 0.000 0.627 1274 A CB -0.760 18.126 19.000 -0.190 0.000 0.818 1274 A HN 0.260 nan 8.150 nan 0.000 0.445 1275 S N -0.613 114.943 115.700 -0.240 0.000 2.359 1275 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 1275 S C 2.225 176.593 174.600 -0.387 0.000 1.038 1275 S CA 1.837 59.861 58.200 -0.293 0.000 1.051 1275 S CB -0.322 62.780 63.200 -0.163 0.000 0.944 1275 S HN 0.647 nan 8.310 nan 0.000 0.433 1276 R N 0.018 120.315 120.500 -0.338 0.000 2.073 1276 R HA -0.049 4.290 4.340 -0.000 0.000 0.234 1276 R C 2.338 178.028 176.300 -1.018 0.000 1.134 1276 R CA 1.441 57.163 56.100 -0.631 0.000 0.952 1276 R CB -0.752 29.177 30.300 -0.618 0.000 0.850 1276 R HN 0.344 nan 8.270 nan 0.000 0.433 1277 L N 1.129 121.976 121.223 -0.626 0.000 1.997 1277 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 1277 L C 2.302 179.020 176.870 -0.253 0.000 1.074 1277 L CA 2.211 56.835 54.840 -0.360 0.000 0.763 1277 L CB -0.960 40.990 42.059 -0.182 0.000 0.890 1277 L HN 0.214 nan 8.230 nan 0.000 0.434 1278 A N -1.473 121.182 122.820 -0.275 0.000 1.859 1278 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 1278 A C 2.216 179.707 177.584 -0.154 0.000 1.198 1278 A CA 1.965 53.867 52.037 -0.225 0.000 0.629 1278 A CB -1.056 17.755 19.000 -0.315 0.000 0.830 1278 A HN 0.688 nan 8.150 nan 0.000 0.446 1279 H N -1.280 117.706 119.070 -0.140 0.000 2.265 1279 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 1279 H C 2.039 177.410 175.328 0.072 0.000 1.084 1279 H CA 1.829 57.847 56.048 -0.049 0.000 1.261 1279 H CB -1.018 28.709 29.762 -0.059 0.000 1.360 1279 H HN 0.776 nan 8.280 nan 0.000 0.487 1280 Y N 0.649 121.020 120.300 0.118 0.000 2.348 1280 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 1280 Y C 1.505 177.427 175.900 0.037 0.000 1.173 1280 Y CA 0.470 58.605 58.100 0.058 0.000 1.263 1280 Y CB -0.026 38.454 38.460 0.032 0.000 0.974 1280 Y HN 0.233 nan 8.280 nan 0.000 0.547 1281 N N 0.168 118.968 118.700 0.166 0.000 2.275 1281 N HA 0.053 4.793 4.740 -0.000 0.000 0.236 1281 N C -0.511 175.040 175.510 0.067 0.000 1.154 1281 N CA 0.083 53.190 53.050 0.094 0.000 0.866 1281 N CB 0.375 38.895 38.487 0.056 0.000 1.093 1281 N HN 0.219 nan 8.380 nan 0.000 0.515 1282 K N 1.044 121.498 120.400 0.090 0.000 3.311 1282 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 1282 K C -0.578 176.050 176.600 0.046 0.000 0.927 1282 K CA 0.701 57.033 56.287 0.075 0.000 0.706 1282 K CB -0.644 31.890 32.500 0.056 0.000 1.418 1282 K HN 0.144 nan 8.250 nan 0.000 0.459 1283 R N -0.072 120.445 120.500 0.028 0.000 2.670 1283 R HA 0.216 4.556 4.340 -0.000 0.000 0.289 1283 R C 0.982 177.270 176.300 -0.021 0.000 0.965 1283 R CA -0.437 55.659 56.100 -0.006 0.000 0.899 1283 R CB 1.668 31.949 30.300 -0.032 0.000 1.173 1283 R HN 0.264 nan 8.270 nan 0.000 0.456 1284 S N -0.915 114.776 115.700 -0.015 0.000 2.540 1284 S HA 0.123 4.593 4.470 -0.000 0.000 0.218 1284 S C 0.341 174.914 174.600 -0.045 0.000 0.977 1284 S CA -0.158 58.032 58.200 -0.017 0.000 0.918 1284 S CB 0.431 63.637 63.200 0.009 0.000 0.806 1284 S HN 0.428 nan 8.310 nan 0.000 0.496 1285 T N 2.592 117.113 114.554 -0.054 0.000 2.824 1285 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 1285 T C -0.579 174.073 174.700 -0.080 0.000 0.993 1285 T CA -0.478 61.588 62.100 -0.056 0.000 0.967 1285 T CB 1.367 70.215 68.868 -0.034 0.000 0.960 1285 T HN 0.216 nan 8.240 nan 0.000 0.441 1286 I N 3.996 124.513 120.570 -0.087 0.000 2.304 1286 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 1286 I C 1.091 177.162 176.117 -0.077 0.000 1.018 1286 I CA -0.450 60.789 61.300 -0.102 0.000 1.260 1286 I CB 1.227 39.152 38.000 -0.124 0.000 1.390 1286 I HN 0.723 nan 8.210 nan 0.000 0.475 1287 T N 0.623 115.135 114.554 -0.070 0.000 2.870 1287 T HA 0.204 4.554 4.350 -0.000 0.000 0.277 1287 T C 1.227 175.891 174.700 -0.060 0.000 1.000 1287 T CA -0.082 61.986 62.100 -0.054 0.000 0.982 1287 T CB 1.425 70.271 68.868 -0.037 0.000 1.249 1287 T HN 0.545 nan 8.240 nan 0.000 0.589 1288 S N -0.309 115.363 115.700 -0.048 0.000 2.419 1288 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 1288 S C 2.058 176.630 174.600 -0.046 0.000 1.016 1288 S CA 1.027 59.197 58.200 -0.050 0.000 0.974 1288 S CB -0.732 62.448 63.200 -0.034 0.000 0.786 1288 S HN 0.770 nan 8.310 nan 0.000 0.492 1289 R N 1.459 121.935 120.500 -0.039 0.000 2.075 1289 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 1289 R C 2.130 178.401 176.300 -0.048 0.000 1.126 1289 R CA 1.676 57.755 56.100 -0.036 0.000 0.963 1289 R CB -0.156 30.128 30.300 -0.027 0.000 0.858 1289 R HN 0.518 nan 8.270 nan 0.000 0.435 1290 E N 0.718 120.880 120.200 -0.064 0.000 2.107 1290 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 1290 E C 2.037 178.583 176.600 -0.090 0.000 0.982 1290 E CA 0.634 56.986 56.400 -0.080 0.000 0.809 1290 E CB -0.229 29.407 29.700 -0.106 0.000 0.756 1290 E HN 0.369 nan 8.360 nan 0.000 0.459 1291 I N 1.543 122.056 120.570 -0.096 0.000 2.335 1291 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 1291 I C 2.542 178.609 176.117 -0.083 0.000 1.129 1291 I CA 1.244 62.480 61.300 -0.108 0.000 1.402 1291 I CB -0.882 37.051 38.000 -0.111 0.000 1.069 1291 I HN 0.209 nan 8.210 nan 0.000 0.424 1292 Q N 0.367 120.130 119.800 -0.062 0.000 2.083 1292 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 1292 Q C 2.123 178.099 176.000 -0.040 0.000 0.969 1292 Q CA 1.893 57.669 55.803 -0.044 0.000 0.838 1292 Q CB 0.167 28.887 28.738 -0.031 0.000 0.900 1292 Q HN 0.407 nan 8.270 nan 0.000 0.436 1293 T N 0.524 115.053 114.554 -0.042 0.000 2.777 1293 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 1293 T C 1.773 176.449 174.700 -0.039 0.000 1.040 1293 T CA 1.013 63.093 62.100 -0.033 0.000 1.141 1293 T CB -0.322 68.529 68.868 -0.028 0.000 0.868 1293 T HN 0.431 nan 8.240 nan 0.000 0.444 1294 A N 1.158 123.942 122.820 -0.060 0.000 1.892 1294 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 1294 A C 2.566 180.115 177.584 -0.058 0.000 1.188 1294 A CA 1.618 53.613 52.037 -0.070 0.000 0.631 1294 A CB -1.153 17.784 19.000 -0.106 0.000 0.822 1294 A HN 0.358 nan 8.150 nan 0.000 0.447 1295 V N -0.264 119.616 119.914 -0.058 0.000 2.407 1295 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 1295 V C 2.636 178.713 176.094 -0.028 0.000 1.055 1295 V CA 2.247 64.520 62.300 -0.045 0.000 1.049 1295 V CB -0.779 31.019 31.823 -0.042 0.000 0.662 1295 V HN 0.524 nan 8.190 nan 0.000 0.455 1296 R N -0.644 119.841 120.500 -0.025 0.000 2.115 1296 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 1296 R C 2.245 178.537 176.300 -0.013 0.000 1.100 1296 R CA 1.075 57.165 56.100 -0.017 0.000 0.980 1296 R CB -0.259 30.033 30.300 -0.013 0.000 0.875 1296 R HN 0.419 nan 8.270 nan 0.000 0.445 1297 L N 0.060 121.275 121.223 -0.014 0.000 2.109 1297 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 1297 L C 2.205 179.070 176.870 -0.007 0.000 1.086 1297 L CA 0.712 55.548 54.840 -0.006 0.000 0.760 1297 L CB -0.170 41.886 42.059 -0.004 0.000 0.910 1297 L HN 0.177 nan 8.230 nan 0.000 0.437 1298 L N -0.878 120.336 121.223 -0.015 0.000 2.168 1298 L HA 0.123 4.463 4.340 -0.000 0.000 0.203 1298 L C 0.807 177.674 176.870 -0.004 0.000 1.078 1298 L CA 0.991 55.824 54.840 -0.013 0.000 0.780 1298 L CB 0.198 42.241 42.059 -0.027 0.000 0.939 1298 L HN -0.059 nan 8.230 nan 0.000 0.451 1299 L N 0.993 122.212 121.223 -0.006 0.000 2.350 1299 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 1299 L C -1.890 174.978 176.870 -0.003 0.000 1.099 1299 L CA -2.007 52.834 54.840 0.002 0.000 0.808 1299 L CB 0.236 42.297 42.059 0.003 0.000 1.149 1299 L HN -0.018 nan 8.230 nan 0.000 0.442 1300 P HA 0.040 nan 4.420 nan 0.000 0.270 1300 P C 0.764 178.050 177.300 -0.025 0.000 1.223 1300 P CA 0.010 63.104 63.100 -0.009 0.000 0.785 1300 P CB 0.710 32.407 31.700 -0.004 0.000 0.923 1301 G N 1.475 110.256 108.800 -0.030 0.000 2.870 1301 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.237 1301 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.237 1301 G C 1.448 176.299 174.900 -0.082 0.000 1.209 1301 G CA 1.382 46.454 45.100 -0.047 0.000 0.769 1301 G HN 0.517 nan 8.290 nan 0.000 0.704 1302 E N 0.324 120.458 120.200 -0.109 0.000 2.085 1302 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 1302 E C 2.736 179.191 176.600 -0.242 0.000 0.994 1302 E CA 0.740 57.012 56.400 -0.212 0.000 0.801 1302 E CB -0.457 29.120 29.700 -0.204 0.000 0.743 1302 E HN 0.507 nan 8.360 nan 0.000 0.453 1303 L N -0.514 120.644 121.223 -0.109 0.000 2.083 1303 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 1303 L C 2.337 179.196 176.870 -0.018 0.000 1.083 1303 L CA 1.048 55.865 54.840 -0.037 0.000 0.752 1303 L CB -0.493 41.572 42.059 0.010 0.000 0.899 1303 L HN 0.186 nan 8.230 nan 0.000 0.433 1304 A N 0.154 122.954 122.820 -0.035 0.000 1.845 1304 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 1304 A C 2.340 179.917 177.584 -0.012 0.000 1.195 1304 A CA 1.986 54.012 52.037 -0.018 0.000 0.616 1304 A CB -0.519 18.467 19.000 -0.023 0.000 0.832 1304 A HN 0.289 nan 8.150 nan 0.000 0.443 1305 K N -0.946 119.425 120.400 -0.049 0.000 2.052 1305 K HA -0.282 4.038 4.320 -0.000 0.000 0.215 1305 K C 1.892 178.537 176.600 0.075 0.000 1.053 1305 K CA 2.272 58.541 56.287 -0.030 0.000 0.934 1305 K CB -0.384 32.048 32.500 -0.115 0.000 0.717 1305 K HN 0.799 nan 8.250 nan 0.000 0.450 1306 H N -1.411 117.660 119.070 0.001 0.000 2.395 1306 H HA 0.003 4.558 4.556 -0.000 0.000 0.299 1306 H C 2.012 177.339 175.328 -0.001 0.000 1.070 1306 H CA 0.423 56.471 56.048 0.001 0.000 1.356 1306 H CB 0.125 29.888 29.762 0.003 0.000 1.401 1306 H HN 0.373 nan 8.280 nan 0.000 0.524 1307 A N 0.755 123.646 122.820 0.118 0.000 1.898 1307 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 1307 A C 2.543 180.148 177.584 0.034 0.000 1.181 1307 A CA 1.245 53.317 52.037 0.058 0.000 0.620 1307 A CB -0.727 18.292 19.000 0.032 0.000 0.819 1307 A HN 0.191 nan 8.150 nan 0.000 0.442 1308 V N -0.167 119.766 119.914 0.032 0.000 2.392 1308 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 1308 V C 2.761 178.869 176.094 0.023 0.000 1.059 1308 V CA 2.290 64.601 62.300 0.018 0.000 1.051 1308 V CB -0.848 30.984 31.823 0.015 0.000 0.658 1308 V HN 0.545 nan 8.190 nan 0.000 0.455 1309 S N -0.669 115.057 115.700 0.043 0.000 2.345 1309 S HA -0.172 4.298 4.470 -0.000 0.000 0.220 1309 S C 1.997 176.608 174.600 0.018 0.000 1.031 1309 S CA 1.309 59.529 58.200 0.034 0.000 0.996 1309 S CB -0.283 62.945 63.200 0.047 0.000 0.882 1309 S HN 0.630 nan 8.310 nan 0.000 0.445 1310 E N 0.573 120.783 120.200 0.017 0.000 2.118 1310 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 1310 E C 2.244 178.846 176.600 0.003 0.000 0.992 1310 E CA 1.093 57.496 56.400 0.005 0.000 0.804 1310 E CB -0.491 29.212 29.700 0.005 0.000 0.741 1310 E HN 0.558 nan 8.360 nan 0.000 0.458 1311 G N 0.978 109.779 108.800 0.002 0.000 2.414 1311 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 1311 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 1311 G C 1.691 176.589 174.900 -0.004 0.000 1.188 1311 G CA 1.397 46.492 45.100 -0.009 0.000 0.783 1311 G HN 0.203 nan 8.290 nan 0.000 0.537 1312 T N 0.541 115.097 114.554 0.003 0.000 2.708 1312 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 1312 T C 2.202 176.911 174.700 0.015 0.000 1.037 1312 T CA 1.556 63.661 62.100 0.008 0.000 1.146 1312 T CB -0.200 68.674 68.868 0.010 0.000 0.865 1312 T HN 0.358 nan 8.240 nan 0.000 0.435 1313 K N 1.141 121.549 120.400 0.013 0.000 2.020 1313 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 1313 K C 2.522 179.138 176.600 0.026 0.000 1.050 1313 K CA 1.554 57.850 56.287 0.016 0.000 0.929 1313 K CB -0.430 32.075 32.500 0.008 0.000 0.714 1313 K HN 0.289 nan 8.250 nan 0.000 0.443 1314 A N 0.401 123.234 122.820 0.021 0.000 1.940 1314 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 1314 A C 2.254 179.875 177.584 0.061 0.000 1.176 1314 A CA 1.767 53.822 52.037 0.031 0.000 0.631 1314 A CB -0.592 18.410 19.000 0.004 0.000 0.814 1314 A HN 0.210 nan 8.150 nan 0.000 0.446 1315 V N -0.435 119.505 119.914 0.044 0.000 2.270 1315 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 1315 V C 2.757 178.921 176.094 0.118 0.000 1.043 1315 V CA 2.458 64.804 62.300 0.076 0.000 1.014 1315 V CB -1.271 30.572 31.823 0.034 0.000 0.645 1315 V HN 0.606 nan 8.190 nan 0.000 0.447 1316 T N -0.314 114.282 114.554 0.070 0.000 2.699 1316 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 1316 T C 1.950 176.686 174.700 0.060 0.000 1.036 1316 T CA 1.971 64.104 62.100 0.056 0.000 1.147 1316 T CB -0.236 68.652 68.868 0.033 0.000 0.862 1316 T HN 0.424 nan 8.240 nan 0.000 0.446 1317 K N -0.073 120.367 120.400 0.068 0.000 2.057 1317 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 1317 K C 2.234 178.885 176.600 0.085 0.000 1.050 1317 K CA 1.208 57.532 56.287 0.062 0.000 0.935 1317 K CB -0.328 32.207 32.500 0.059 0.000 0.715 1317 K HN 0.441 nan 8.250 nan 0.000 0.439 1318 Y N 1.562 121.862 120.300 -0.000 0.000 2.333 1318 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 1318 Y C 2.152 178.052 175.900 -0.000 0.000 1.144 1318 Y CA 1.896 59.996 58.100 0.000 0.000 1.228 1318 Y CB -0.395 38.065 38.460 -0.000 0.000 0.985 1318 Y HN 0.027 nan 8.280 nan 0.000 0.542 1319 T N -0.589 113.978 114.554 0.022 0.000 2.737 1319 T HA -0.157 4.192 4.350 -0.000 0.000 0.265 1319 T C 1.891 176.534 174.700 -0.095 0.000 1.038 1319 T CA 1.719 63.788 62.100 -0.052 0.000 1.144 1319 T CB -0.531 68.359 68.868 0.037 0.000 0.866 1319 T HN 0.563 nan 8.240 nan 0.000 0.434 1320 S N 0.526 116.195 115.700 -0.052 0.000 2.653 1320 S HA 0.460 4.930 4.470 -0.000 0.000 0.233 1320 S C 0.457 175.017 174.600 -0.066 0.000 0.970 1320 S CA 0.132 58.304 58.200 -0.047 0.000 0.947 1320 S CB -0.358 62.830 63.200 -0.020 0.000 0.771 1320 S HN 0.527 nan 8.310 nan 0.000 0.538 1321 A N 0.387 123.138 122.820 -0.115 0.000 2.524 1321 A HA 0.728 5.048 4.320 -0.000 0.000 0.289 1321 A C -0.365 177.114 177.584 -0.174 0.000 1.248 1321 A CA -0.914 51.054 52.037 -0.115 0.000 0.712 1321 A CB 0.838 19.780 19.000 -0.096 0.000 1.312 1321 A HN 0.152 nan 8.150 nan 0.000 0.441 1322 K N 0.000 120.312 120.400 -0.147 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 1322 K CB 0.000 32.442 32.500 -0.096 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543