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 1u35_1_D DATA FIRST_RESID 1230 DATA SEQUENCE RKESYSIYVY KVLKQVHPDT GISSKAMGIM NSFVNDIFER IASEASRLAH DATA SEQUENCE YNKRSTITSR EVQTAVRLLL PGELAKHAVS EGTKAVTKYT SSK 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 0.000 176.283 176.300 -0.028 0.000 0.893 1230 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 1230 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 1231 K N 2.247 122.627 120.400 -0.032 0.000 2.468 1231 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 1231 K C -1.167 175.402 176.600 -0.052 0.000 0.932 1231 K CA -0.964 55.299 56.287 -0.039 0.000 0.794 1231 K CB 2.686 35.167 32.500 -0.031 0.000 1.241 1231 K HN 0.657 nan 8.250 nan 0.000 0.428 1232 E N 1.346 121.503 120.200 -0.072 0.000 2.283 1232 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 1232 E C -0.511 176.011 176.600 -0.130 0.000 1.045 1232 E CA -0.803 55.538 56.400 -0.099 0.000 0.884 1232 E CB 1.641 31.267 29.700 -0.123 0.000 1.106 1232 E HN 0.824 nan 8.360 nan 0.000 0.408 1233 S N -0.046 115.563 115.700 -0.151 0.000 2.703 1233 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 1233 S C -0.540 173.971 174.600 -0.147 0.000 1.178 1233 S CA -0.774 57.329 58.200 -0.162 0.000 0.838 1233 S CB 0.086 63.271 63.200 -0.025 0.000 1.178 1233 S HN 0.572 nan 8.310 nan 0.000 0.494 1234 Y N 1.365 121.756 120.300 0.152 0.000 2.462 1234 Y HA 0.124 4.674 4.550 -0.000 0.000 0.261 1234 Y C 2.799 178.852 175.900 0.255 0.000 1.146 1234 Y CA 0.374 58.666 58.100 0.321 0.000 1.283 1234 Y CB -0.033 38.552 38.460 0.209 0.000 1.090 1234 Y HN 0.786 nan 8.280 nan 0.000 0.526 1235 S N 1.562 117.401 115.700 0.232 0.000 2.407 1235 S HA -0.384 4.086 4.470 -0.000 0.000 0.244 1235 S C 1.985 176.637 174.600 0.087 0.000 1.077 1235 S CA 2.154 60.442 58.200 0.146 0.000 1.159 1235 S CB -1.490 61.751 63.200 0.068 0.000 1.045 1235 S HN 0.679 nan 8.310 nan 0.000 0.438 1236 I N -0.240 120.258 120.570 -0.121 0.000 2.145 1236 I HA -0.270 3.900 4.170 -0.000 0.000 0.244 1236 I C 2.435 178.481 176.117 -0.119 0.000 1.075 1236 I CA 1.946 63.114 61.300 -0.220 0.000 1.332 1236 I CB -1.031 36.683 38.000 -0.476 0.000 1.033 1236 I HN 0.267 nan 8.210 nan 0.000 0.410 1237 Y N 1.495 121.886 120.300 0.152 0.000 2.133 1237 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 1237 Y C 2.836 178.819 175.900 0.139 0.000 1.134 1237 Y CA 1.411 59.599 58.100 0.145 0.000 1.133 1237 Y CB -1.156 37.404 38.460 0.166 0.000 0.987 1237 Y HN -0.060 nan 8.280 nan 0.000 0.502 1238 V N -0.531 119.572 119.914 0.314 0.000 2.380 1238 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 1238 V C 1.984 178.160 176.094 0.137 0.000 1.063 1238 V CA 2.107 64.527 62.300 0.201 0.000 1.055 1238 V CB -0.894 31.046 31.823 0.195 0.000 0.657 1238 V HN 0.460 nan 8.190 nan 0.000 0.455 1239 Y N 0.642 120.985 120.300 0.071 0.000 2.242 1239 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 1239 Y C 2.518 178.443 175.900 0.041 0.000 1.137 1239 Y CA 1.673 59.797 58.100 0.039 0.000 1.181 1239 Y CB -0.029 38.435 38.460 0.007 0.000 0.989 1239 Y HN 0.170 nan 8.280 nan 0.000 0.527 1240 K N -0.775 119.746 120.400 0.201 0.000 2.002 1240 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 1240 K C 1.928 178.567 176.600 0.066 0.000 1.048 1240 K CA 1.752 58.125 56.287 0.144 0.000 0.930 1240 K CB -0.554 32.036 32.500 0.150 0.000 0.714 1240 K HN 0.143 nan 8.250 nan 0.000 0.438 1241 V N 2.025 121.982 119.914 0.072 0.000 2.332 1241 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 1241 V C 2.247 178.329 176.094 -0.019 0.000 1.055 1241 V CA 1.411 63.734 62.300 0.038 0.000 1.038 1241 V CB -0.495 31.362 31.823 0.058 0.000 0.651 1241 V HN 0.276 nan 8.190 nan 0.000 0.450 1242 L N 0.300 121.475 121.223 -0.081 0.000 2.042 1242 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 1242 L C 2.272 179.053 176.870 -0.149 0.000 1.076 1242 L CA 1.983 56.728 54.840 -0.159 0.000 0.749 1242 L CB -0.873 40.988 42.059 -0.329 0.000 0.893 1242 L HN 0.133 nan 8.230 nan 0.000 0.432 1243 K N -0.226 120.078 120.400 -0.161 0.000 2.288 1243 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 1243 K C 2.037 178.621 176.600 -0.027 0.000 1.048 1243 K CA 1.023 57.262 56.287 -0.080 0.000 0.956 1243 K CB -0.188 32.298 32.500 -0.023 0.000 0.746 1243 K HN 0.622 nan 8.250 nan 0.000 0.461 1244 Q N 0.195 119.985 119.800 -0.018 0.000 2.212 1244 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 1244 Q C 2.091 178.081 176.000 -0.017 0.000 0.950 1244 Q CA 1.187 56.983 55.803 -0.011 0.000 0.863 1244 Q CB -0.075 28.664 28.738 0.002 0.000 0.944 1244 Q HN 0.235 nan 8.270 nan 0.000 0.465 1245 V N -1.681 118.229 119.914 -0.005 0.000 2.453 1245 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 1245 V C 0.603 176.725 176.094 0.046 0.000 1.048 1245 V CA 1.294 63.601 62.300 0.012 0.000 1.049 1245 V CB 0.040 31.873 31.823 0.016 0.000 0.672 1245 V HN 0.321 nan 8.190 nan 0.000 0.457 1246 H N -0.450 118.593 119.070 -0.044 0.000 3.240 1246 H HA 0.347 4.903 4.556 -0.000 0.000 0.329 1246 H C -2.767 172.534 175.328 -0.045 0.000 1.024 1246 H CA -1.033 54.992 56.048 -0.038 0.000 1.487 1246 H CB 2.278 32.018 29.762 -0.037 0.000 1.909 1246 H HN 0.050 nan 8.280 nan 0.000 0.465 1247 P HA -0.068 nan 4.420 nan 0.000 0.218 1247 P C 0.380 177.768 177.300 0.146 0.000 1.149 1247 P CA 1.063 64.187 63.100 0.040 0.000 0.817 1247 P CB 0.472 32.147 31.700 -0.043 0.000 0.785 1248 D N -1.657 118.949 120.400 0.344 0.000 2.370 1248 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 1248 D C -0.125 176.231 176.300 0.094 0.000 1.143 1248 D CA 0.538 54.669 54.000 0.219 0.000 0.834 1248 D CB -0.304 40.642 40.800 0.242 0.000 0.944 1248 D HN 0.088 nan 8.370 nan 0.000 0.504 1249 T N -0.226 114.369 114.554 0.069 0.000 2.824 1249 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 1249 T C 0.445 175.119 174.700 -0.044 0.000 0.993 1249 T CA -0.790 61.280 62.100 -0.049 0.000 0.967 1249 T CB 2.204 70.987 68.868 -0.141 0.000 0.960 1249 T HN 0.029 nan 8.240 nan 0.000 0.441 1250 G N 1.275 110.064 108.800 -0.018 0.000 2.705 1250 G HA2 0.818 4.778 3.960 -0.000 0.000 0.299 1250 G HA3 0.818 4.778 3.960 -0.000 0.000 0.299 1250 G C -1.307 173.597 174.900 0.007 0.000 1.315 1250 G CA -0.701 44.411 45.100 0.021 0.000 1.045 1250 G HN 0.794 nan 8.290 nan 0.000 0.517 1251 I N 0.105 120.720 120.570 0.075 0.000 2.619 1251 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 1251 I C 0.475 176.642 176.117 0.083 0.000 1.100 1251 I CA -0.800 60.534 61.300 0.057 0.000 1.043 1251 I CB 2.123 40.147 38.000 0.040 0.000 1.239 1251 I HN 0.681 nan 8.210 nan 0.000 0.420 1252 S N 3.892 119.621 115.700 0.050 0.000 2.584 1252 S HA 0.058 4.528 4.470 -0.000 0.000 0.270 1252 S C 1.255 175.887 174.600 0.054 0.000 1.346 1252 S CA 0.141 58.368 58.200 0.045 0.000 1.018 1252 S CB 1.402 64.618 63.200 0.028 0.000 0.899 1252 S HN 0.807 nan 8.310 nan 0.000 0.542 1253 S N 1.714 117.441 115.700 0.046 0.000 2.423 1253 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 1253 S C 1.622 176.248 174.600 0.044 0.000 1.014 1253 S CA 0.624 58.851 58.200 0.045 0.000 0.965 1253 S CB -0.458 62.760 63.200 0.030 0.000 0.785 1253 S HN 0.733 nan 8.310 nan 0.000 0.495 1254 K N 1.451 121.872 120.400 0.036 0.000 2.025 1254 K HA 0.091 4.411 4.320 -0.000 0.000 0.207 1254 K C 2.525 179.148 176.600 0.038 0.000 1.049 1254 K CA 1.237 57.544 56.287 0.033 0.000 0.933 1254 K CB -0.617 31.897 32.500 0.024 0.000 0.714 1254 K HN 0.494 nan 8.250 nan 0.000 0.438 1255 A N 0.955 123.797 122.820 0.036 0.000 1.969 1255 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 1255 A C 2.021 179.636 177.584 0.052 0.000 1.169 1255 A CA 1.344 53.401 52.037 0.034 0.000 0.635 1255 A CB -0.315 18.698 19.000 0.022 0.000 0.810 1255 A HN 0.278 nan 8.150 nan 0.000 0.445 1256 M N 0.414 120.054 119.600 0.066 0.000 2.229 1256 M HA 0.044 4.523 4.480 -0.000 0.000 0.264 1256 M C 1.879 178.235 176.300 0.094 0.000 1.063 1256 M CA 1.585 56.939 55.300 0.091 0.000 1.114 1256 M CB -0.929 31.734 32.600 0.105 0.000 1.387 1256 M HN 0.273 nan 8.290 nan 0.000 0.420 1257 G N 0.069 108.914 108.800 0.075 0.000 2.448 1257 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 1257 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 1257 G C 1.549 176.501 174.900 0.086 0.000 1.127 1257 G CA 1.061 46.206 45.100 0.074 0.000 0.766 1257 G HN 0.535 nan 8.290 nan 0.000 0.552 1258 I N 0.307 120.925 120.570 0.081 0.000 2.333 1258 I HA -0.063 4.107 4.170 -0.000 0.000 0.246 1258 I C 2.587 178.782 176.117 0.130 0.000 1.106 1258 I CA 0.535 61.889 61.300 0.089 0.000 1.411 1258 I CB -0.136 37.898 38.000 0.057 0.000 1.082 1258 I HN 0.088 nan 8.210 nan 0.000 0.420 1259 M N 0.239 119.911 119.600 0.121 0.000 2.358 1259 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 1259 M C 1.856 178.291 176.300 0.226 0.000 1.064 1259 M CA 1.388 56.786 55.300 0.164 0.000 1.093 1259 M CB -1.508 31.167 32.600 0.125 0.000 1.401 1259 M HN 0.302 nan 8.290 nan 0.000 0.440 1260 N N -0.026 118.790 118.700 0.194 0.000 2.135 1260 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 1260 N C 1.664 177.289 175.510 0.191 0.000 1.027 1260 N CA 1.259 54.440 53.050 0.217 0.000 0.849 1260 N CB 0.124 38.718 38.487 0.179 0.000 1.002 1260 N HN 0.261 nan 8.380 nan 0.000 0.425 1261 S N 0.796 116.593 115.700 0.162 0.000 2.383 1261 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 1261 S C 1.660 176.345 174.600 0.142 0.000 1.030 1261 S CA 0.723 59.005 58.200 0.135 0.000 1.002 1261 S CB -0.386 62.885 63.200 0.119 0.000 0.829 1261 S HN 0.354 nan 8.310 nan 0.000 0.467 1262 F N 2.776 122.753 119.950 0.046 0.000 2.051 1262 F HA -0.146 4.381 4.527 -0.000 0.000 0.296 1262 F C 2.184 177.992 175.800 0.014 0.000 1.122 1262 F CA 1.213 59.228 58.000 0.026 0.000 1.201 1262 F CB -0.871 38.136 39.000 0.012 0.000 0.978 1262 F HN -0.035 nan 8.300 nan 0.000 0.472 1263 V N 1.296 121.110 119.914 -0.167 0.000 2.252 1263 V HA -0.391 3.729 4.120 -0.000 0.000 0.249 1263 V C 2.365 178.329 176.094 -0.217 0.000 1.056 1263 V CA 2.338 64.423 62.300 -0.359 0.000 1.022 1263 V CB -1.031 30.515 31.823 -0.461 0.000 0.641 1263 V HN 0.421 nan 8.190 nan 0.000 0.445 1264 N N 0.035 118.742 118.700 0.012 0.000 2.104 1264 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 1264 N C 1.697 177.255 175.510 0.081 0.000 1.024 1264 N CA 1.846 54.980 53.050 0.141 0.000 0.853 1264 N CB -0.458 38.127 38.487 0.163 0.000 1.008 1264 N HN 0.652 nan 8.380 nan 0.000 0.424 1265 D N 1.385 121.771 120.400 -0.024 0.000 2.095 1265 D HA -0.122 4.518 4.640 -0.000 0.000 0.192 1265 D C 1.970 178.205 176.300 -0.109 0.000 0.990 1265 D CA 0.986 54.956 54.000 -0.051 0.000 0.836 1265 D CB -0.231 40.535 40.800 -0.057 0.000 0.979 1265 D HN 0.010 nan 8.370 nan 0.000 0.447 1266 I N 0.383 120.786 120.570 -0.278 0.000 2.264 1266 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 1266 I C 2.484 178.500 176.117 -0.169 0.000 1.111 1266 I CA 0.755 61.889 61.300 -0.276 0.000 1.382 1266 I CB -1.511 36.198 38.000 -0.485 0.000 1.060 1266 I HN 0.106 nan 8.210 nan 0.000 0.418 1267 F N 2.700 122.515 119.950 -0.225 0.000 2.154 1267 F HA -0.309 4.218 4.527 -0.000 0.000 0.301 1267 F C 2.440 178.191 175.800 -0.082 0.000 1.087 1267 F CA 2.342 60.260 58.000 -0.137 0.000 1.274 1267 F CB -0.152 38.798 39.000 -0.083 0.000 1.009 1267 F HN 0.221 nan 8.300 nan 0.000 0.485 1268 E N 0.618 120.776 120.200 -0.070 0.000 2.028 1268 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 1268 E C 2.224 178.714 176.600 -0.183 0.000 0.984 1268 E CA 1.531 57.856 56.400 -0.124 0.000 0.800 1268 E CB -0.685 29.030 29.700 0.025 0.000 0.758 1268 E HN 0.421 nan 8.360 nan 0.000 0.448 1269 R N 0.429 120.849 120.500 -0.134 0.000 2.112 1269 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 1269 R C 2.646 178.858 176.300 -0.147 0.000 1.137 1269 R CA 2.069 58.099 56.100 -0.117 0.000 0.944 1269 R CB -0.887 29.355 30.300 -0.096 0.000 0.857 1269 R HN 0.309 nan 8.270 nan 0.000 0.435 1270 I N 0.614 121.067 120.570 -0.195 0.000 2.127 1270 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 1270 I C 2.724 178.703 176.117 -0.230 0.000 1.075 1270 I CA 1.472 62.654 61.300 -0.198 0.000 1.334 1270 I CB -0.517 37.352 38.000 -0.218 0.000 1.040 1270 I HN 0.249 nan 8.210 nan 0.000 0.405 1271 A N -0.225 122.373 122.820 -0.370 0.000 1.933 1271 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 1271 A C 2.443 179.915 177.584 -0.187 0.000 1.175 1271 A CA 2.160 53.998 52.037 -0.332 0.000 0.628 1271 A CB -0.687 17.995 19.000 -0.531 0.000 0.814 1271 A HN 0.395 nan 8.150 nan 0.000 0.444 1272 S N -0.776 114.825 115.700 -0.165 0.000 2.423 1272 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 1272 S C 1.915 176.472 174.600 -0.072 0.000 1.014 1272 S CA 1.056 59.196 58.200 -0.099 0.000 0.965 1272 S CB -0.150 63.001 63.200 -0.082 0.000 0.785 1272 S HN 0.553 nan 8.310 nan 0.000 0.495 1273 E N 1.314 121.468 120.200 -0.076 0.000 2.170 1273 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 1273 E C 2.237 178.818 176.600 -0.032 0.000 0.981 1273 E CA 0.701 57.072 56.400 -0.047 0.000 0.830 1273 E CB -0.293 29.377 29.700 -0.049 0.000 0.775 1273 E HN 0.405 nan 8.360 nan 0.000 0.470 1274 A N 1.143 123.930 122.820 -0.056 0.000 1.892 1274 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 1274 A C 2.418 179.997 177.584 -0.008 0.000 1.188 1274 A CA 2.731 54.743 52.037 -0.042 0.000 0.631 1274 A CB -0.639 18.315 19.000 -0.077 0.000 0.822 1274 A HN 0.383 nan 8.150 nan 0.000 0.447 1275 S N -0.630 115.062 115.700 -0.013 0.000 2.371 1275 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 1275 S C 1.913 176.554 174.600 0.069 0.000 1.036 1275 S CA 0.857 59.069 58.200 0.020 0.000 0.965 1275 S CB -0.530 62.665 63.200 -0.009 0.000 0.845 1275 S HN 0.601 nan 8.310 nan 0.000 0.475 1276 R N 0.246 120.768 120.500 0.037 0.000 2.316 1276 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 1276 R C 1.684 178.061 176.300 0.127 0.000 1.137 1276 R CA 0.887 57.026 56.100 0.065 0.000 1.012 1276 R CB -0.217 30.088 30.300 0.008 0.000 0.859 1276 R HN 0.431 nan 8.270 nan 0.000 0.474 1277 L N -1.022 120.266 121.223 0.109 0.000 2.435 1277 L HA 0.302 4.642 4.340 -0.000 0.000 0.195 1277 L C 2.046 178.992 176.870 0.127 0.000 1.072 1277 L CA 1.516 56.433 54.840 0.129 0.000 0.833 1277 L CB -0.493 41.608 42.059 0.070 0.000 1.081 1277 L HN 0.074 nan 8.230 nan 0.000 0.485 1278 A N -1.364 121.510 122.820 0.090 0.000 2.076 1278 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 1278 A C 2.130 179.770 177.584 0.094 0.000 1.160 1278 A CA 1.958 54.034 52.037 0.066 0.000 0.653 1278 A CB -0.888 18.142 19.000 0.050 0.000 0.801 1278 A HN 0.708 nan 8.150 nan 0.000 0.455 1279 H N -2.380 116.720 119.070 0.049 0.000 2.306 1279 H HA -0.103 4.453 4.556 -0.000 0.000 0.307 1279 H C 1.819 177.206 175.328 0.099 0.000 1.061 1279 H CA 1.714 57.796 56.048 0.057 0.000 1.359 1279 H CB -0.587 29.208 29.762 0.054 0.000 1.407 1279 H HN 0.407 nan 8.280 nan 0.000 0.517 1280 Y N 1.390 121.644 120.300 -0.077 0.000 2.271 1280 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 1280 Y C 0.881 176.696 175.900 -0.141 0.000 1.189 1280 Y CA 1.852 59.879 58.100 -0.122 0.000 1.229 1280 Y CB -0.532 37.918 38.460 -0.017 0.000 0.973 1280 Y HN 0.345 nan 8.280 nan 0.000 0.537 1281 N N 0.665 119.235 118.700 -0.217 0.000 2.276 1281 N HA 0.034 4.774 4.740 -0.000 0.000 0.212 1281 N C -0.293 175.097 175.510 -0.200 0.000 1.127 1281 N CA 0.272 53.148 53.050 -0.290 0.000 0.834 1281 N CB 0.073 38.446 38.487 -0.191 0.000 1.014 1281 N HN 0.289 nan 8.380 nan 0.000 0.491 1282 K N 0.675 120.946 120.400 -0.214 0.000 3.148 1282 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 1282 K C -0.421 176.130 176.600 -0.082 0.000 0.996 1282 K CA 0.640 56.830 56.287 -0.161 0.000 0.737 1282 K CB -0.573 31.844 32.500 -0.137 0.000 1.308 1282 K HN 0.124 nan 8.250 nan 0.000 0.470 1283 R N -0.158 120.311 120.500 -0.051 0.000 2.720 1283 R HA 0.317 4.657 4.340 -0.000 0.000 0.272 1283 R C 0.994 177.304 176.300 0.017 0.000 0.991 1283 R CA -0.525 55.566 56.100 -0.016 0.000 1.010 1283 R CB 1.503 31.796 30.300 -0.013 0.000 1.141 1283 R HN 0.252 nan 8.270 nan 0.000 0.494 1284 S N -1.574 114.135 115.700 0.016 0.000 2.651 1284 S HA 0.266 4.736 4.470 -0.000 0.000 0.246 1284 S C -0.355 174.258 174.600 0.022 0.000 1.039 1284 S CA -0.443 57.773 58.200 0.026 0.000 1.013 1284 S CB 0.283 63.496 63.200 0.021 0.000 0.861 1284 S HN 0.468 nan 8.310 nan 0.000 0.485 1285 T N 2.269 116.835 114.554 0.019 0.000 3.105 1285 T HA 0.418 4.768 4.350 -0.000 0.000 0.321 1285 T C -0.926 173.782 174.700 0.013 0.000 1.135 1285 T CA -0.551 61.558 62.100 0.016 0.000 1.053 1285 T CB 1.320 70.195 68.868 0.012 0.000 1.133 1285 T HN 0.156 nan 8.240 nan 0.000 0.463 1286 I N 4.458 125.034 120.570 0.010 0.000 2.301 1286 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 1286 I C 1.152 177.269 176.117 -0.000 0.000 1.046 1286 I CA -0.185 61.116 61.300 0.002 0.000 1.282 1286 I CB 0.613 38.610 38.000 -0.006 0.000 1.409 1286 I HN 0.848 nan 8.210 nan 0.000 0.484 1287 T N 1.330 115.883 114.554 -0.001 0.000 2.927 1287 T HA 0.252 4.602 4.350 -0.000 0.000 0.286 1287 T C 1.282 175.978 174.700 -0.006 0.000 1.040 1287 T CA -0.112 61.988 62.100 -0.000 0.000 1.010 1287 T CB 1.658 70.529 68.868 0.005 0.000 1.177 1287 T HN 0.542 nan 8.240 nan 0.000 0.546 1288 S N 0.251 115.949 115.700 -0.004 0.000 2.420 1288 S HA -0.241 4.229 4.470 -0.000 0.000 0.237 1288 S C 2.039 176.636 174.600 -0.005 0.000 1.023 1288 S CA 1.350 59.546 58.200 -0.008 0.000 0.991 1288 S CB -0.776 62.425 63.200 0.000 0.000 0.792 1288 S HN 0.828 nan 8.310 nan 0.000 0.488 1289 R N 1.280 121.780 120.500 -0.001 0.000 2.075 1289 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 1289 R C 2.230 178.529 176.300 -0.002 0.000 1.126 1289 R CA 1.685 57.785 56.100 0.000 0.000 0.963 1289 R CB -0.187 30.114 30.300 0.002 0.000 0.858 1289 R HN 0.504 nan 8.270 nan 0.000 0.435 1290 E N 0.255 120.452 120.200 -0.004 0.000 2.028 1290 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 1290 E C 2.179 178.769 176.600 -0.017 0.000 0.988 1290 E CA 1.243 57.640 56.400 -0.004 0.000 0.799 1290 E CB -0.649 29.049 29.700 -0.003 0.000 0.755 1290 E HN 0.206 nan 8.360 nan 0.000 0.447 1291 V N 1.988 121.886 119.914 -0.027 0.000 2.317 1291 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 1291 V C 2.699 178.774 176.094 -0.032 0.000 1.065 1291 V CA 2.294 64.569 62.300 -0.042 0.000 1.049 1291 V CB -0.655 31.142 31.823 -0.045 0.000 0.651 1291 V HN 0.300 nan 8.190 nan 0.000 0.450 1292 Q N -0.536 119.253 119.800 -0.018 0.000 2.046 1292 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 1292 Q C 2.344 178.338 176.000 -0.009 0.000 0.975 1292 Q CA 2.157 57.953 55.803 -0.011 0.000 0.836 1292 Q CB -0.183 28.554 28.738 -0.003 0.000 0.896 1292 Q HN 0.661 nan 8.270 nan 0.000 0.428 1293 T N 1.036 115.587 114.554 -0.005 0.000 2.720 1293 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 1293 T C 1.730 176.426 174.700 -0.007 0.000 1.037 1293 T CA 1.248 63.348 62.100 -0.000 0.000 1.144 1293 T CB -0.466 68.408 68.868 0.010 0.000 0.864 1293 T HN 0.482 nan 8.240 nan 0.000 0.444 1294 A N 1.267 124.077 122.820 -0.017 0.000 1.842 1294 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 1294 A C 2.580 180.145 177.584 -0.032 0.000 1.206 1294 A CA 2.053 54.072 52.037 -0.030 0.000 0.630 1294 A CB -1.345 17.624 19.000 -0.051 0.000 0.839 1294 A HN 0.322 nan 8.150 nan 0.000 0.447 1295 V N 0.327 120.220 119.914 -0.034 0.000 2.277 1295 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 1295 V C 2.728 178.812 176.094 -0.017 0.000 1.067 1295 V CA 2.549 64.832 62.300 -0.028 0.000 1.047 1295 V CB -0.935 30.875 31.823 -0.021 0.000 0.649 1295 V HN 0.519 nan 8.190 nan 0.000 0.447 1296 R N -0.642 119.850 120.500 -0.013 0.000 2.080 1296 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 1296 R C 2.300 178.594 176.300 -0.011 0.000 1.137 1296 R CA 1.757 57.851 56.100 -0.009 0.000 0.943 1296 R CB -0.587 29.710 30.300 -0.005 0.000 0.846 1296 R HN 0.446 nan 8.270 nan 0.000 0.431 1297 L N 0.291 121.507 121.223 -0.012 0.000 2.017 1297 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 1297 L C 2.253 179.113 176.870 -0.017 0.000 1.073 1297 L CA 0.846 55.678 54.840 -0.014 0.000 0.745 1297 L CB -0.392 41.658 42.059 -0.015 0.000 0.894 1297 L HN 0.115 nan 8.230 nan 0.000 0.432 1298 L N -0.696 120.514 121.223 -0.021 0.000 2.217 1298 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 1298 L C 0.821 177.685 176.870 -0.011 0.000 1.107 1298 L CA 1.275 56.102 54.840 -0.021 0.000 0.783 1298 L CB -0.461 41.577 42.059 -0.035 0.000 0.919 1298 L HN 0.074 nan 8.230 nan 0.000 0.442 1299 L N -0.844 120.374 121.223 -0.008 0.000 2.330 1299 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 1299 L C -2.060 174.806 176.870 -0.006 0.000 1.013 1299 L CA -2.054 52.786 54.840 0.000 0.000 0.816 1299 L CB 0.945 43.007 42.059 0.005 0.000 1.287 1299 L HN -0.187 nan 8.230 nan 0.000 0.435 1300 P HA 0.059 nan 4.420 nan 0.000 0.269 1300 P C 0.787 178.069 177.300 -0.029 0.000 1.209 1300 P CA 0.027 63.119 63.100 -0.013 0.000 0.776 1300 P CB 0.871 32.566 31.700 -0.009 0.000 0.876 1301 G N 2.279 111.059 108.800 -0.034 0.000 2.864 1301 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.250 1301 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.250 1301 G C 1.470 176.319 174.900 -0.085 0.000 1.154 1301 G CA 1.356 46.427 45.100 -0.049 0.000 0.755 1301 G HN 0.500 nan 8.290 nan 0.000 0.697 1302 E N 0.236 120.370 120.200 -0.111 0.000 2.077 1302 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 1302 E C 2.779 179.231 176.600 -0.246 0.000 0.989 1302 E CA 0.624 56.895 56.400 -0.216 0.000 0.800 1302 E CB -0.460 29.128 29.700 -0.188 0.000 0.746 1302 E HN 0.499 nan 8.360 nan 0.000 0.452 1303 L N -0.375 120.780 121.223 -0.112 0.000 2.046 1303 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 1303 L C 2.368 179.220 176.870 -0.030 0.000 1.077 1303 L CA 1.118 55.931 54.840 -0.045 0.000 0.747 1303 L CB -0.595 41.465 42.059 0.003 0.000 0.896 1303 L HN 0.182 nan 8.230 nan 0.000 0.432 1304 A N 0.034 122.831 122.820 -0.039 0.000 1.883 1304 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 1304 A C 2.341 179.914 177.584 -0.019 0.000 1.186 1304 A CA 1.819 53.843 52.037 -0.022 0.000 0.624 1304 A CB -0.387 18.597 19.000 -0.025 0.000 0.822 1304 A HN 0.301 nan 8.150 nan 0.000 0.444 1305 K N -1.141 119.223 120.400 -0.061 0.000 1.973 1305 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 1305 K C 1.932 178.577 176.600 0.075 0.000 1.047 1305 K CA 1.877 58.145 56.287 -0.030 0.000 0.937 1305 K CB -0.496 31.944 32.500 -0.100 0.000 0.721 1305 K HN 0.771 nan 8.250 nan 0.000 0.440 1306 H N -0.218 118.857 119.070 0.008 0.000 2.457 1306 H HA -0.097 4.459 4.556 -0.000 0.000 0.297 1306 H C 2.046 177.380 175.328 0.010 0.000 1.092 1306 H CA 0.462 56.516 56.048 0.009 0.000 1.309 1306 H CB 0.067 29.834 29.762 0.009 0.000 1.382 1306 H HN 0.309 nan 8.280 nan 0.000 0.535 1307 A N 0.649 123.542 122.820 0.122 0.000 1.855 1307 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 1307 A C 2.607 180.222 177.584 0.051 0.000 1.191 1307 A CA 1.303 53.383 52.037 0.071 0.000 0.613 1307 A CB -0.764 18.263 19.000 0.046 0.000 0.829 1307 A HN 0.195 nan 8.150 nan 0.000 0.442 1308 V N 0.248 120.188 119.914 0.043 0.000 2.332 1308 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 1308 V C 2.785 178.902 176.094 0.038 0.000 1.055 1308 V CA 2.321 64.639 62.300 0.031 0.000 1.038 1308 V CB -0.952 30.886 31.823 0.025 0.000 0.651 1308 V HN 0.558 nan 8.190 nan 0.000 0.450 1309 S N -0.511 115.223 115.700 0.056 0.000 2.354 1309 S HA -0.216 4.254 4.470 -0.000 0.000 0.219 1309 S C 1.969 176.590 174.600 0.035 0.000 1.035 1309 S CA 1.475 59.704 58.200 0.049 0.000 1.037 1309 S CB -0.422 62.816 63.200 0.062 0.000 0.956 1309 S HN 0.603 nan 8.310 nan 0.000 0.428 1310 E N 0.834 121.057 120.200 0.038 0.000 2.113 1310 E HA -0.201 4.149 4.350 -0.000 0.000 0.210 1310 E C 2.234 178.847 176.600 0.022 0.000 1.040 1310 E CA 1.630 58.046 56.400 0.027 0.000 0.847 1310 E CB -1.066 28.653 29.700 0.031 0.000 0.755 1310 E HN 0.575 nan 8.360 nan 0.000 0.459 1311 G N 0.216 109.029 108.800 0.021 0.000 2.414 1311 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 1311 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 1311 G C 1.727 176.637 174.900 0.017 0.000 1.188 1311 G CA 1.460 46.567 45.100 0.012 0.000 0.783 1311 G HN 0.249 nan 8.290 nan 0.000 0.537 1312 T N 0.508 115.075 114.554 0.020 0.000 2.653 1312 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 1312 T C 2.212 176.929 174.700 0.028 0.000 1.035 1312 T CA 1.904 64.018 62.100 0.023 0.000 1.154 1312 T CB -0.197 68.685 68.868 0.023 0.000 0.862 1312 T HN 0.466 nan 8.240 nan 0.000 0.441 1313 K N 0.977 121.393 120.400 0.027 0.000 1.985 1313 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 1313 K C 2.535 179.157 176.600 0.038 0.000 1.047 1313 K CA 1.434 57.737 56.287 0.028 0.000 0.932 1313 K CB -0.475 32.038 32.500 0.022 0.000 0.716 1313 K HN 0.245 nan 8.250 nan 0.000 0.439 1314 A N 0.752 123.593 122.820 0.036 0.000 1.940 1314 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 1314 A C 2.300 179.928 177.584 0.074 0.000 1.176 1314 A CA 1.874 53.939 52.037 0.047 0.000 0.631 1314 A CB -0.860 18.154 19.000 0.025 0.000 0.814 1314 A HN 0.308 nan 8.150 nan 0.000 0.446 1315 V N -1.060 118.889 119.914 0.058 0.000 2.453 1315 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 1315 V C 2.531 178.695 176.094 0.117 0.000 1.048 1315 V CA 2.851 65.201 62.300 0.084 0.000 1.049 1315 V CB -0.678 31.173 31.823 0.046 0.000 0.672 1315 V HN 0.596 nan 8.190 nan 0.000 0.457 1316 T N -0.288 114.311 114.554 0.076 0.000 2.652 1316 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 1316 T C 1.914 176.656 174.700 0.070 0.000 1.039 1316 T CA 2.248 64.386 62.100 0.062 0.000 1.153 1316 T CB -0.255 68.638 68.868 0.041 0.000 0.863 1316 T HN 0.508 nan 8.240 nan 0.000 0.428 1317 K N -0.610 119.835 120.400 0.076 0.000 2.063 1317 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 1317 K C 2.177 178.836 176.600 0.098 0.000 1.048 1317 K CA 1.572 57.903 56.287 0.073 0.000 0.928 1317 K CB -0.343 32.201 32.500 0.073 0.000 0.713 1317 K HN 0.418 nan 8.250 nan 0.000 0.442 1318 Y N 1.535 121.841 120.300 0.010 0.000 2.181 1318 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 1318 Y C 0.975 176.881 175.900 0.010 0.000 1.146 1318 Y CA 1.524 59.630 58.100 0.011 0.000 1.164 1318 Y CB -0.177 38.290 38.460 0.012 0.000 0.982 1318 Y HN -0.094 nan 8.280 nan 0.000 0.515 1319 T N 0.583 115.187 114.554 0.082 0.000 4.320 1319 T HA 0.149 4.499 4.350 -0.000 0.000 0.221 1319 T C 0.700 175.379 174.700 -0.035 0.000 0.896 1319 T CA 0.710 62.811 62.100 0.003 0.000 0.928 1319 T CB -0.933 67.973 68.868 0.063 0.000 1.369 1319 T HN 0.488 nan 8.240 nan 0.000 0.836 1320 S N -1.029 114.618 115.700 -0.088 0.000 2.518 1320 S HA -0.067 4.403 4.470 -0.000 0.000 0.174 1320 S C 1.609 176.159 174.600 -0.083 0.000 0.802 1320 S CA 0.395 58.557 58.200 -0.062 0.000 1.700 1320 S CB -0.926 62.259 63.200 -0.024 0.000 1.216 1320 S HN 0.458 nan 8.310 nan 0.000 0.574 1321 S N 1.124 116.741 115.700 -0.138 0.000 2.447 1321 S HA 0.290 4.760 4.470 -0.000 0.000 0.233 1321 S C 0.517 175.037 174.600 -0.133 0.000 1.006 1321 S CA 0.793 58.916 58.200 -0.129 0.000 0.957 1321 S CB -0.186 62.908 63.200 -0.177 0.000 0.773 1321 S HN 0.772 nan 8.310 nan 0.000 0.507 1322 K N 0.000 120.303 120.400 -0.162 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 1322 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543