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 1p3a_1_D DATA FIRST_RESID 1232 DATA SEQUENCE ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA GEASRLAHYN DATA SEQUENCE KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA K 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 1232 E HA 0.000 nan 4.350 nan 0.000 0.291 1232 E C 0.000 176.521 176.600 -0.131 0.000 1.382 1232 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 1232 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 1233 S N 0.752 116.374 115.700 -0.131 0.000 2.732 1233 S HA 0.555 5.025 4.470 -0.000 0.000 0.293 1233 S C -1.088 173.438 174.600 -0.123 0.000 1.159 1233 S CA -0.283 57.862 58.200 -0.093 0.000 0.847 1233 S CB 0.855 64.061 63.200 0.009 0.000 1.169 1233 S HN 0.618 nan 8.310 nan 0.000 0.501 1234 Y N 0.462 120.841 120.300 0.133 0.000 2.500 1234 Y HA 0.344 4.894 4.550 -0.000 0.000 0.246 1234 Y C 2.074 178.133 175.900 0.265 0.000 1.146 1234 Y CA 0.219 58.460 58.100 0.235 0.000 1.230 1234 Y CB 0.228 38.758 38.460 0.116 0.000 1.214 1234 Y HN 0.751 nan 8.280 nan 0.000 0.526 1235 A N 1.529 124.515 122.820 0.276 0.000 1.896 1235 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 1235 A C 2.113 179.781 177.584 0.140 0.000 1.206 1235 A CA 2.553 54.699 52.037 0.181 0.000 0.647 1235 A CB -1.138 17.919 19.000 0.095 0.000 0.828 1235 A HN 0.629 nan 8.150 nan 0.000 0.455 1236 I N -3.889 116.680 120.570 -0.002 0.000 2.286 1236 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 1236 I C 2.310 178.347 176.117 -0.133 0.000 1.115 1236 I CA 1.871 63.086 61.300 -0.142 0.000 1.392 1236 I CB -0.712 37.070 38.000 -0.363 0.000 1.065 1236 I HN 0.358 nan 8.210 nan 0.000 0.418 1237 Y N 1.477 121.872 120.300 0.158 0.000 2.242 1237 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 1237 Y C 2.759 178.746 175.900 0.146 0.000 1.137 1237 Y CA 1.216 59.409 58.100 0.154 0.000 1.181 1237 Y CB -0.817 37.755 38.460 0.185 0.000 0.989 1237 Y HN -0.049 nan 8.280 nan 0.000 0.527 1238 V N -0.937 119.155 119.914 0.297 0.000 2.515 1238 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 1238 V C 1.942 178.136 176.094 0.166 0.000 1.058 1238 V CA 1.733 64.159 62.300 0.210 0.000 1.064 1238 V CB -0.770 31.180 31.823 0.210 0.000 0.675 1238 V HN 0.416 nan 8.190 nan 0.000 0.461 1239 Y N 1.049 121.387 120.300 0.064 0.000 2.163 1239 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 1239 Y C 2.464 178.382 175.900 0.030 0.000 1.136 1239 Y CA 1.739 59.859 58.100 0.034 0.000 1.147 1239 Y CB -0.129 38.334 38.460 0.005 0.000 0.987 1239 Y HN 0.180 nan 8.280 nan 0.000 0.509 1240 K N -0.605 119.869 120.400 0.123 0.000 1.977 1240 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 1240 K C 1.927 178.518 176.600 -0.015 0.000 1.051 1240 K CA 2.226 58.547 56.287 0.055 0.000 0.953 1240 K CB -0.938 31.613 32.500 0.086 0.000 0.727 1240 K HN 0.129 nan 8.250 nan 0.000 0.445 1241 V N 2.091 122.020 119.914 0.024 0.000 2.313 1241 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 1241 V C 2.322 178.384 176.094 -0.053 0.000 1.070 1241 V CA 1.931 64.233 62.300 0.003 0.000 1.057 1241 V CB -0.673 31.174 31.823 0.039 0.000 0.653 1241 V HN 0.314 nan 8.190 nan 0.000 0.450 1242 L N 0.359 121.528 121.223 -0.090 0.000 1.989 1242 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 1242 L C 2.388 179.153 176.870 -0.176 0.000 1.071 1242 L CA 2.082 56.837 54.840 -0.141 0.000 0.749 1242 L CB -0.914 40.998 42.059 -0.245 0.000 0.890 1242 L HN 0.143 nan 8.230 nan 0.000 0.431 1243 K N -0.048 120.191 120.400 -0.269 0.000 2.209 1243 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 1243 K C 2.118 178.658 176.600 -0.101 0.000 1.048 1243 K CA 1.364 57.534 56.287 -0.195 0.000 0.940 1243 K CB -0.469 31.914 32.500 -0.196 0.000 0.729 1243 K HN 0.623 nan 8.250 nan 0.000 0.451 1244 Q N 0.231 119.978 119.800 -0.088 0.000 2.079 1244 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 1244 Q C 2.135 178.071 176.000 -0.106 0.000 0.974 1244 Q CA 1.767 57.528 55.803 -0.071 0.000 0.840 1244 Q CB -0.127 28.582 28.738 -0.048 0.000 0.898 1244 Q HN 0.319 nan 8.270 nan 0.000 0.430 1245 V N -2.466 117.356 119.914 -0.154 0.000 2.500 1245 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 1245 V C 0.702 176.529 176.094 -0.445 0.000 1.039 1245 V CA 0.997 63.114 62.300 -0.304 0.000 1.053 1245 V CB -0.054 31.550 31.823 -0.365 0.000 0.695 1245 V HN 0.242 nan 8.190 nan 0.000 0.463 1246 H N 0.616 119.652 119.070 -0.057 0.000 2.541 1246 H HA 0.420 4.976 4.556 -0.000 0.000 0.246 1246 H C -2.233 173.052 175.328 -0.070 0.000 1.341 1246 H CA -2.124 53.890 56.048 -0.055 0.000 1.469 1246 H CB 1.275 31.005 29.762 -0.053 0.000 1.472 1246 H HN 0.291 nan 8.280 nan 0.000 0.503 1247 P HA -0.154 nan 4.420 nan 0.000 0.218 1247 P C 0.671 177.977 177.300 0.009 0.000 1.146 1247 P CA 1.407 64.508 63.100 0.001 0.000 0.820 1247 P CB 0.488 32.191 31.700 0.005 0.000 0.778 1248 D N -2.505 117.912 120.400 0.028 0.000 2.440 1248 D HA 0.098 4.738 4.640 -0.000 0.000 0.216 1248 D C 0.037 176.342 176.300 0.010 0.000 1.150 1248 D CA 0.436 54.447 54.000 0.019 0.000 0.832 1248 D CB 0.235 41.045 40.800 0.018 0.000 0.992 1248 D HN 0.121 nan 8.370 nan 0.000 0.502 1249 T N -0.095 114.462 114.554 0.004 0.000 2.859 1249 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 1249 T C 0.513 175.207 174.700 -0.011 0.000 1.005 1249 T CA -0.672 61.419 62.100 -0.016 0.000 1.025 1249 T CB 2.357 71.196 68.868 -0.048 0.000 0.977 1249 T HN 0.005 nan 8.240 nan 0.000 0.458 1250 G N 0.752 109.563 108.800 0.018 0.000 2.820 1250 G HA2 0.813 4.773 3.960 -0.000 0.000 0.291 1250 G HA3 0.813 4.773 3.960 -0.000 0.000 0.291 1250 G C -1.397 173.544 174.900 0.069 0.000 1.323 1250 G CA -0.689 44.456 45.100 0.075 0.000 1.055 1250 G HN 0.774 nan 8.290 nan 0.000 0.520 1251 I N -0.004 120.642 120.570 0.127 0.000 2.656 1251 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 1251 I C 0.493 176.664 176.117 0.091 0.000 1.144 1251 I CA -0.760 60.598 61.300 0.097 0.000 1.038 1251 I CB 2.226 40.297 38.000 0.119 0.000 1.244 1251 I HN 0.718 nan 8.210 nan 0.000 0.420 1252 S N 3.481 119.216 115.700 0.058 0.000 2.634 1252 S HA 0.176 4.645 4.470 -0.000 0.000 0.261 1252 S C 1.201 175.830 174.600 0.049 0.000 1.271 1252 S CA 0.154 58.381 58.200 0.045 0.000 0.985 1252 S CB 1.462 64.680 63.200 0.030 0.000 0.968 1252 S HN 0.769 nan 8.310 nan 0.000 0.568 1253 S N 0.874 116.596 115.700 0.036 0.000 2.395 1253 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 1253 S C 1.564 176.187 174.600 0.039 0.000 1.027 1253 S CA 0.486 58.708 58.200 0.036 0.000 0.965 1253 S CB -0.667 62.547 63.200 0.023 0.000 0.812 1253 S HN 0.751 nan 8.310 nan 0.000 0.482 1254 K N 2.045 122.464 120.400 0.032 0.000 2.026 1254 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 1254 K C 2.608 179.232 176.600 0.039 0.000 1.048 1254 K CA 1.234 57.540 56.287 0.032 0.000 0.929 1254 K CB -0.711 31.803 32.500 0.024 0.000 0.713 1254 K HN 0.478 nan 8.250 nan 0.000 0.439 1255 A N 1.827 124.670 122.820 0.038 0.000 1.883 1255 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 1255 A C 2.226 179.847 177.584 0.061 0.000 1.186 1255 A CA 1.910 53.971 52.037 0.040 0.000 0.624 1255 A CB -0.489 18.532 19.000 0.034 0.000 0.822 1255 A HN 0.276 nan 8.150 nan 0.000 0.444 1256 M N -0.228 119.417 119.600 0.074 0.000 2.213 1256 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 1256 M C 2.215 178.574 176.300 0.098 0.000 1.062 1256 M CA 2.011 57.370 55.300 0.098 0.000 1.105 1256 M CB -0.637 32.023 32.600 0.100 0.000 1.385 1256 M HN 0.376 nan 8.290 nan 0.000 0.417 1257 S N -0.040 115.706 115.700 0.077 0.000 2.348 1257 S HA -0.106 4.363 4.470 -0.000 0.000 0.221 1257 S C 1.904 176.557 174.600 0.089 0.000 1.033 1257 S CA 1.689 59.934 58.200 0.075 0.000 1.010 1257 S CB -0.452 62.781 63.200 0.055 0.000 0.891 1257 S HN 0.596 nan 8.310 nan 0.000 0.442 1258 I N 1.318 121.935 120.570 0.079 0.000 2.264 1258 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 1258 I C 2.236 178.436 176.117 0.138 0.000 1.111 1258 I CA 0.960 62.313 61.300 0.088 0.000 1.382 1258 I CB -0.225 37.806 38.000 0.052 0.000 1.060 1258 I HN 0.352 nan 8.210 nan 0.000 0.418 1259 M N -0.293 119.389 119.600 0.136 0.000 2.394 1259 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 1259 M C 1.825 178.264 176.300 0.232 0.000 1.073 1259 M CA 1.421 56.838 55.300 0.195 0.000 1.111 1259 M CB -1.517 31.177 32.600 0.155 0.000 1.401 1259 M HN 0.227 nan 8.290 nan 0.000 0.448 1260 N N -0.059 118.754 118.700 0.189 0.000 2.251 1260 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 1260 N C 1.591 177.204 175.510 0.172 0.000 1.019 1260 N CA 1.242 54.411 53.050 0.199 0.000 0.862 1260 N CB 0.184 38.776 38.487 0.175 0.000 0.992 1260 N HN 0.120 nan 8.380 nan 0.000 0.429 1261 S N 0.075 115.868 115.700 0.154 0.000 2.370 1261 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 1261 S C 1.580 176.271 174.600 0.153 0.000 1.033 1261 S CA 0.910 59.190 58.200 0.133 0.000 1.011 1261 S CB -0.565 62.707 63.200 0.120 0.000 0.852 1261 S HN 0.425 nan 8.310 nan 0.000 0.457 1262 F N 2.943 122.916 119.950 0.039 0.000 2.043 1262 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 1262 F C 2.207 178.014 175.800 0.011 0.000 1.121 1262 F CA 1.238 59.252 58.000 0.023 0.000 1.199 1262 F CB -1.000 38.009 39.000 0.015 0.000 0.968 1262 F HN -0.016 nan 8.300 nan 0.000 0.478 1263 V N 1.243 121.014 119.914 -0.239 0.000 2.255 1263 V HA -0.374 3.746 4.120 -0.000 0.000 0.247 1263 V C 2.313 178.264 176.094 -0.239 0.000 1.051 1263 V CA 2.332 64.382 62.300 -0.416 0.000 1.018 1263 V CB -0.975 30.577 31.823 -0.451 0.000 0.641 1263 V HN 0.410 nan 8.190 nan 0.000 0.445 1264 N N -0.107 118.568 118.700 -0.042 0.000 2.289 1264 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 1264 N C 1.575 177.121 175.510 0.061 0.000 1.016 1264 N CA 1.611 54.697 53.050 0.061 0.000 0.872 1264 N CB -0.292 38.248 38.487 0.089 0.000 0.973 1264 N HN 0.604 nan 8.380 nan 0.000 0.433 1265 D N 0.669 121.058 120.400 -0.019 0.000 2.077 1265 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 1265 D C 1.999 178.259 176.300 -0.066 0.000 0.983 1265 D CA 0.915 54.904 54.000 -0.018 0.000 0.841 1265 D CB -0.080 40.719 40.800 -0.002 0.000 0.992 1265 D HN -0.103 nan 8.370 nan 0.000 0.450 1266 V N 0.677 120.460 119.914 -0.219 0.000 2.370 1266 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 1266 V C 2.346 178.358 176.094 -0.138 0.000 1.068 1266 V CA 1.913 64.076 62.300 -0.227 0.000 1.061 1266 V CB -0.948 30.615 31.823 -0.433 0.000 0.656 1266 V HN 0.253 nan 8.190 nan 0.000 0.455 1267 F N 1.241 121.067 119.950 -0.207 0.000 2.161 1267 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 1267 F C 2.342 178.090 175.800 -0.087 0.000 1.089 1267 F CA 2.204 60.121 58.000 -0.138 0.000 1.282 1267 F CB -0.054 38.885 39.000 -0.103 0.000 1.010 1267 F HN 0.198 nan 8.300 nan 0.000 0.485 1268 E N -0.255 120.024 120.200 0.132 0.000 2.216 1268 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 1268 E C 2.221 178.787 176.600 -0.057 0.000 0.988 1268 E CA 0.713 57.157 56.400 0.074 0.000 0.834 1268 E CB -0.014 29.756 29.700 0.116 0.000 0.772 1268 E HN 0.444 nan 8.360 nan 0.000 0.479 1269 R N 0.595 121.050 120.500 -0.075 0.000 2.062 1269 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 1269 R C 2.302 178.526 176.300 -0.126 0.000 1.128 1269 R CA 0.927 56.980 56.100 -0.079 0.000 0.960 1269 R CB -0.631 29.634 30.300 -0.059 0.000 0.855 1269 R HN 0.196 nan 8.270 nan 0.000 0.432 1270 I N 1.795 122.255 120.570 -0.183 0.000 2.226 1270 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 1270 I C 2.803 178.765 176.117 -0.259 0.000 1.100 1270 I CA 1.320 62.491 61.300 -0.214 0.000 1.374 1270 I CB -0.547 37.302 38.000 -0.251 0.000 1.057 1270 I HN 0.162 nan 8.210 nan 0.000 0.413 1271 A N 1.161 123.765 122.820 -0.359 0.000 1.841 1271 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 1271 A C 2.473 179.935 177.584 -0.203 0.000 1.199 1271 A CA 2.158 53.992 52.037 -0.337 0.000 0.621 1271 A CB -1.631 17.137 19.000 -0.385 0.000 0.835 1271 A HN 0.443 nan 8.150 nan 0.000 0.445 1272 G N -0.740 107.972 108.800 -0.146 0.000 2.476 1272 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 1272 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 1272 G C 1.427 176.248 174.900 -0.132 0.000 1.164 1272 G CA 1.149 46.185 45.100 -0.107 0.000 0.768 1272 G HN 0.476 nan 8.290 nan 0.000 0.560 1273 E N 0.759 120.882 120.200 -0.128 0.000 2.085 1273 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 1273 E C 2.925 179.419 176.600 -0.176 0.000 0.994 1273 E CA 1.139 57.462 56.400 -0.128 0.000 0.801 1273 E CB -0.506 29.135 29.700 -0.100 0.000 0.743 1273 E HN 0.374 nan 8.360 nan 0.000 0.453 1274 A N 0.753 123.464 122.820 -0.182 0.000 1.841 1274 A HA -0.186 4.133 4.320 -0.000 0.000 0.214 1274 A C 2.419 179.856 177.584 -0.245 0.000 1.195 1274 A CA 2.092 54.011 52.037 -0.196 0.000 0.611 1274 A CB -0.954 17.933 19.000 -0.189 0.000 0.835 1274 A HN 0.291 nan 8.150 nan 0.000 0.443 1275 S N -0.592 114.963 115.700 -0.242 0.000 2.380 1275 S HA -0.321 4.149 4.470 -0.000 0.000 0.229 1275 S C 2.207 176.551 174.600 -0.427 0.000 1.050 1275 S CA 2.168 60.188 58.200 -0.301 0.000 1.100 1275 S CB -0.427 62.659 63.200 -0.191 0.000 0.984 1275 S HN 0.573 nan 8.310 nan 0.000 0.434 1276 R N -0.240 120.044 120.500 -0.359 0.000 2.097 1276 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 1276 R C 2.351 178.128 176.300 -0.871 0.000 1.135 1276 R CA 1.835 57.599 56.100 -0.560 0.000 0.934 1276 R CB -0.778 29.202 30.300 -0.533 0.000 0.846 1276 R HN 0.415 nan 8.270 nan 0.000 0.431 1277 L N 0.515 121.361 121.223 -0.628 0.000 2.034 1277 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 1277 L C 2.247 178.970 176.870 -0.245 0.000 1.077 1277 L CA 2.324 56.934 54.840 -0.383 0.000 0.769 1277 L CB -0.953 40.987 42.059 -0.198 0.000 0.890 1277 L HN 0.324 nan 8.230 nan 0.000 0.435 1278 A N -1.851 120.807 122.820 -0.270 0.000 1.858 1278 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 1278 A C 2.183 179.701 177.584 -0.111 0.000 1.190 1278 A CA 1.815 53.732 52.037 -0.201 0.000 0.617 1278 A CB -0.894 17.934 19.000 -0.287 0.000 0.827 1278 A HN 0.637 nan 8.150 nan 0.000 0.443 1279 H N -1.342 117.667 119.070 -0.102 0.000 2.352 1279 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 1279 H C 1.869 177.260 175.328 0.105 0.000 1.097 1279 H CA 1.542 57.581 56.048 -0.015 0.000 1.311 1279 H CB -0.737 29.011 29.762 -0.023 0.000 1.377 1279 H HN 0.781 nan 8.280 nan 0.000 0.504 1280 Y N 0.360 120.721 120.300 0.101 0.000 2.483 1280 Y HA -0.104 4.445 4.550 -0.000 0.000 0.291 1280 Y C 1.425 177.346 175.900 0.034 0.000 1.143 1280 Y CA 0.184 58.316 58.100 0.053 0.000 1.289 1280 Y CB 0.150 38.626 38.460 0.027 0.000 0.983 1280 Y HN 0.224 nan 8.280 nan 0.000 0.556 1281 N N 0.068 118.867 118.700 0.165 0.000 2.235 1281 N HA 0.044 4.784 4.740 -0.000 0.000 0.231 1281 N C -0.445 175.108 175.510 0.072 0.000 1.177 1281 N CA 0.117 53.225 53.050 0.096 0.000 0.874 1281 N CB 0.463 38.984 38.487 0.057 0.000 1.097 1281 N HN 0.181 nan 8.380 nan 0.000 0.518 1282 K N 1.146 121.603 120.400 0.096 0.000 3.148 1282 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 1282 K C -0.642 175.992 176.600 0.057 0.000 0.996 1282 K CA 0.689 57.025 56.287 0.081 0.000 0.737 1282 K CB -0.775 31.760 32.500 0.058 0.000 1.308 1282 K HN 0.190 nan 8.250 nan 0.000 0.470 1283 R N 0.189 120.718 120.500 0.047 0.000 2.534 1283 R HA 0.178 4.517 4.340 -0.000 0.000 0.301 1283 R C 0.969 177.275 176.300 0.009 0.000 0.961 1283 R CA -0.254 55.854 56.100 0.014 0.000 0.871 1283 R CB 1.664 31.955 30.300 -0.015 0.000 1.170 1283 R HN 0.275 nan 8.270 nan 0.000 0.446 1284 S N -0.399 115.308 115.700 0.012 0.000 2.556 1284 S HA 0.070 4.540 4.470 -0.000 0.000 0.216 1284 S C 0.301 174.890 174.600 -0.019 0.000 0.970 1284 S CA -0.161 58.048 58.200 0.014 0.000 0.912 1284 S CB 0.291 63.509 63.200 0.029 0.000 0.790 1284 S HN 0.476 nan 8.310 nan 0.000 0.504 1285 T N 2.448 116.981 114.554 -0.036 0.000 2.840 1285 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 1285 T C -0.354 174.305 174.700 -0.069 0.000 0.991 1285 T CA -0.512 61.562 62.100 -0.044 0.000 0.964 1285 T CB 1.376 70.229 68.868 -0.025 0.000 0.954 1285 T HN 0.203 nan 8.240 nan 0.000 0.438 1286 I N 3.763 124.284 120.570 -0.083 0.000 2.474 1286 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 1286 I C 1.059 177.132 176.117 -0.074 0.000 1.048 1286 I CA -0.014 61.226 61.300 -0.099 0.000 1.383 1286 I CB 1.062 38.992 38.000 -0.117 0.000 1.412 1286 I HN 0.795 nan 8.210 nan 0.000 0.531 1287 T N -0.164 114.346 114.554 -0.073 0.000 2.716 1287 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 1287 T C 0.866 175.527 174.700 -0.065 0.000 1.052 1287 T CA -0.161 61.904 62.100 -0.058 0.000 1.024 1287 T CB 1.197 70.040 68.868 -0.042 0.000 1.349 1287 T HN 0.510 nan 8.240 nan 0.000 0.525 1288 S N -0.270 115.397 115.700 -0.054 0.000 2.442 1288 S HA -0.141 4.328 4.470 -0.000 0.000 0.236 1288 S C 1.886 176.455 174.600 -0.051 0.000 1.007 1288 S CA 0.932 59.098 58.200 -0.056 0.000 0.965 1288 S CB -0.599 62.575 63.200 -0.043 0.000 0.773 1288 S HN 0.734 nan 8.310 nan 0.000 0.504 1289 R N 1.211 121.685 120.500 -0.044 0.000 2.119 1289 R HA 0.004 4.344 4.340 -0.000 0.000 0.222 1289 R C 1.861 178.131 176.300 -0.051 0.000 1.088 1289 R CA 1.099 57.175 56.100 -0.039 0.000 0.984 1289 R CB 0.012 30.295 30.300 -0.029 0.000 0.884 1289 R HN 0.414 nan 8.270 nan 0.000 0.447 1290 E N 0.832 120.992 120.200 -0.067 0.000 2.076 1290 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 1290 E C 2.039 178.583 176.600 -0.093 0.000 0.979 1290 E CA 0.692 57.041 56.400 -0.085 0.000 0.807 1290 E CB -0.200 29.433 29.700 -0.111 0.000 0.761 1290 E HN 0.320 nan 8.360 nan 0.000 0.454 1291 I N 1.579 122.090 120.570 -0.099 0.000 2.194 1291 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 1291 I C 2.614 178.678 176.117 -0.087 0.000 1.093 1291 I CA 1.360 62.594 61.300 -0.110 0.000 1.355 1291 I CB -1.093 36.839 38.000 -0.113 0.000 1.046 1291 I HN 0.203 nan 8.210 nan 0.000 0.413 1292 Q N 0.434 120.194 119.800 -0.066 0.000 2.084 1292 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 1292 Q C 2.212 178.185 176.000 -0.045 0.000 0.978 1292 Q CA 2.387 58.160 55.803 -0.049 0.000 0.844 1292 Q CB 0.068 28.785 28.738 -0.035 0.000 0.898 1292 Q HN 0.456 nan 8.270 nan 0.000 0.426 1293 T N 0.374 114.901 114.554 -0.046 0.000 2.777 1293 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 1293 T C 1.740 176.413 174.700 -0.045 0.000 1.040 1293 T CA 1.112 63.190 62.100 -0.038 0.000 1.141 1293 T CB -0.350 68.498 68.868 -0.033 0.000 0.868 1293 T HN 0.451 nan 8.240 nan 0.000 0.444 1294 A N 1.051 123.831 122.820 -0.067 0.000 1.917 1294 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 1294 A C 2.534 180.078 177.584 -0.066 0.000 1.182 1294 A CA 1.605 53.596 52.037 -0.078 0.000 0.633 1294 A CB -1.078 17.854 19.000 -0.113 0.000 0.819 1294 A HN 0.378 nan 8.150 nan 0.000 0.448 1295 V N -0.293 119.582 119.914 -0.066 0.000 2.626 1295 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 1295 V C 2.587 178.659 176.094 -0.036 0.000 1.067 1295 V CA 2.085 64.352 62.300 -0.055 0.000 1.081 1295 V CB -0.810 30.982 31.823 -0.053 0.000 0.686 1295 V HN 0.511 nan 8.190 nan 0.000 0.468 1296 R N -0.516 119.965 120.500 -0.031 0.000 2.093 1296 R HA 0.071 4.411 4.340 -0.000 0.000 0.224 1296 R C 2.267 178.556 176.300 -0.018 0.000 1.101 1296 R CA 0.953 57.040 56.100 -0.021 0.000 0.979 1296 R CB -0.248 30.041 30.300 -0.018 0.000 0.877 1296 R HN 0.403 nan 8.270 nan 0.000 0.441 1297 L N 0.395 121.606 121.223 -0.019 0.000 2.093 1297 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 1297 L C 2.251 179.114 176.870 -0.012 0.000 1.085 1297 L CA 0.773 55.606 54.840 -0.011 0.000 0.755 1297 L CB -0.178 41.877 42.059 -0.007 0.000 0.904 1297 L HN 0.174 nan 8.230 nan 0.000 0.435 1298 L N -0.895 120.315 121.223 -0.021 0.000 2.298 1298 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 1298 L C 0.711 177.575 176.870 -0.010 0.000 1.084 1298 L CA 0.851 55.679 54.840 -0.019 0.000 0.816 1298 L CB 0.283 42.321 42.059 -0.035 0.000 0.967 1298 L HN -0.052 nan 8.230 nan 0.000 0.460 1299 L N 0.782 121.998 121.223 -0.012 0.000 2.325 1299 L HA 0.412 4.752 4.340 -0.000 0.000 0.279 1299 L C -1.850 175.016 176.870 -0.006 0.000 1.054 1299 L CA -2.074 52.764 54.840 -0.003 0.000 0.804 1299 L CB 0.325 42.382 42.059 -0.004 0.000 1.200 1299 L HN -0.046 nan 8.230 nan 0.000 0.436 1300 P HA 0.036 nan 4.420 nan 0.000 0.274 1300 P C 0.768 178.053 177.300 -0.026 0.000 1.264 1300 P CA -0.096 62.998 63.100 -0.010 0.000 0.795 1300 P CB 0.393 32.090 31.700 -0.005 0.000 1.064 1301 G N 0.280 109.061 108.800 -0.032 0.000 2.976 1301 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.211 1301 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.211 1301 G C 1.382 176.232 174.900 -0.084 0.000 1.319 1301 G CA 1.181 46.252 45.100 -0.049 0.000 0.773 1301 G HN 0.526 nan 8.290 nan 0.000 0.769 1302 E N 0.214 120.344 120.200 -0.117 0.000 2.209 1302 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 1302 E C 2.663 179.099 176.600 -0.274 0.000 0.993 1302 E CA 0.534 56.796 56.400 -0.231 0.000 0.819 1302 E CB -0.355 29.203 29.700 -0.237 0.000 0.745 1302 E HN 0.493 nan 8.360 nan 0.000 0.477 1303 L N -0.675 120.472 121.223 -0.126 0.000 2.027 1303 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 1303 L C 2.363 179.214 176.870 -0.031 0.000 1.074 1303 L CA 1.157 55.965 54.840 -0.053 0.000 0.745 1303 L CB -0.560 41.498 42.059 -0.002 0.000 0.898 1303 L HN 0.203 nan 8.230 nan 0.000 0.433 1304 A N -0.138 122.659 122.820 -0.039 0.000 1.877 1304 A HA -0.258 4.061 4.320 -0.000 0.000 0.216 1304 A C 2.329 179.904 177.584 -0.015 0.000 1.186 1304 A CA 1.874 53.898 52.037 -0.022 0.000 0.620 1304 A CB -0.425 18.560 19.000 -0.025 0.000 0.822 1304 A HN 0.267 nan 8.150 nan 0.000 0.443 1305 K N -1.053 119.319 120.400 -0.047 0.000 1.987 1305 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 1305 K C 1.948 178.591 176.600 0.071 0.000 1.051 1305 K CA 2.059 58.335 56.287 -0.018 0.000 0.942 1305 K CB -0.406 32.051 32.500 -0.071 0.000 0.722 1305 K HN 0.769 nan 8.250 nan 0.000 0.444 1306 H N -0.933 118.136 119.070 -0.002 0.000 2.353 1306 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 1306 H C 2.003 177.328 175.328 -0.004 0.000 1.103 1306 H CA 0.701 56.748 56.048 -0.002 0.000 1.293 1306 H CB -0.013 29.749 29.762 0.000 0.000 1.372 1306 H HN 0.361 nan 8.280 nan 0.000 0.501 1307 A N 0.681 123.569 122.820 0.114 0.000 1.972 1307 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 1307 A C 2.606 180.208 177.584 0.029 0.000 1.169 1307 A CA 1.413 53.482 52.037 0.054 0.000 0.635 1307 A CB -0.659 18.356 19.000 0.026 0.000 0.810 1307 A HN 0.209 nan 8.150 nan 0.000 0.446 1308 V N -0.421 119.510 119.914 0.029 0.000 2.343 1308 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 1308 V C 2.737 178.842 176.094 0.017 0.000 1.051 1308 V CA 2.197 64.505 62.300 0.013 0.000 1.036 1308 V CB -0.949 30.880 31.823 0.011 0.000 0.654 1308 V HN 0.544 nan 8.190 nan 0.000 0.451 1309 S N -0.484 115.237 115.700 0.035 0.000 2.354 1309 S HA -0.219 4.251 4.470 -0.000 0.000 0.219 1309 S C 2.035 176.642 174.600 0.012 0.000 1.035 1309 S CA 1.552 59.768 58.200 0.026 0.000 1.037 1309 S CB -0.385 62.835 63.200 0.033 0.000 0.956 1309 S HN 0.600 nan 8.310 nan 0.000 0.428 1310 E N 0.563 120.771 120.200 0.012 0.000 2.114 1310 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 1310 E C 2.235 178.834 176.600 -0.002 0.000 1.008 1310 E CA 1.383 57.784 56.400 0.002 0.000 0.810 1310 E CB -0.832 28.871 29.700 0.005 0.000 0.739 1310 E HN 0.569 nan 8.360 nan 0.000 0.456 1311 G N 0.453 109.249 108.800 -0.006 0.000 2.421 1311 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 1311 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 1311 G C 1.715 176.607 174.900 -0.013 0.000 1.171 1311 G CA 1.490 46.579 45.100 -0.018 0.000 0.775 1311 G HN 0.239 nan 8.290 nan 0.000 0.543 1312 T N 0.561 115.112 114.554 -0.005 0.000 2.674 1312 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 1312 T C 2.216 176.921 174.700 0.008 0.000 1.039 1312 T CA 1.447 63.547 62.100 0.000 0.000 1.150 1312 T CB -0.203 68.667 68.868 0.004 0.000 0.864 1312 T HN 0.255 nan 8.240 nan 0.000 0.427 1313 K N 0.887 121.292 120.400 0.008 0.000 2.034 1313 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 1313 K C 2.540 179.153 176.600 0.022 0.000 1.051 1313 K CA 1.626 57.920 56.287 0.012 0.000 0.931 1313 K CB -0.404 32.099 32.500 0.006 0.000 0.715 1313 K HN 0.321 nan 8.250 nan 0.000 0.446 1314 A N 0.425 123.255 122.820 0.017 0.000 1.902 1314 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 1314 A C 2.256 179.866 177.584 0.043 0.000 1.181 1314 A CA 1.627 53.680 52.037 0.026 0.000 0.623 1314 A CB -0.518 18.483 19.000 0.002 0.000 0.818 1314 A HN 0.182 nan 8.150 nan 0.000 0.443 1315 V N -0.671 119.255 119.914 0.020 0.000 2.358 1315 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 1315 V C 2.714 178.864 176.094 0.093 0.000 1.047 1315 V CA 2.430 64.752 62.300 0.037 0.000 1.035 1315 V CB -1.266 30.561 31.823 0.006 0.000 0.658 1315 V HN 0.578 nan 8.190 nan 0.000 0.452 1316 T N -0.287 114.304 114.554 0.060 0.000 2.684 1316 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 1316 T C 1.942 176.683 174.700 0.068 0.000 1.036 1316 T CA 2.222 64.355 62.100 0.055 0.000 1.148 1316 T CB -0.188 68.699 68.868 0.033 0.000 0.863 1316 T HN 0.528 nan 8.240 nan 0.000 0.436 1317 K N -0.083 120.360 120.400 0.072 0.000 1.978 1317 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 1317 K C 2.172 178.833 176.600 0.102 0.000 1.049 1317 K CA 1.701 58.030 56.287 0.071 0.000 0.939 1317 K CB -0.601 31.939 32.500 0.067 0.000 0.721 1317 K HN 0.415 nan 8.250 nan 0.000 0.441 1318 Y N 1.484 121.785 120.300 0.002 0.000 2.228 1318 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 1318 Y C 2.270 178.171 175.900 0.002 0.000 1.178 1318 Y CA 2.238 60.340 58.100 0.003 0.000 1.202 1318 Y CB -0.571 37.891 38.460 0.003 0.000 0.974 1318 Y HN 0.209 nan 8.280 nan 0.000 0.527 1319 T N -0.787 113.862 114.554 0.159 0.000 2.708 1319 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 1319 T C 1.638 176.318 174.700 -0.033 0.000 1.037 1319 T CA 1.801 63.943 62.100 0.070 0.000 1.146 1319 T CB -0.508 68.412 68.868 0.086 0.000 0.865 1319 T HN 0.535 nan 8.240 nan 0.000 0.435 1320 S N 0.063 115.749 115.700 -0.023 0.000 2.685 1320 S HA 0.580 5.050 4.470 -0.000 0.000 0.240 1320 S C 0.465 175.029 174.600 -0.060 0.000 0.967 1320 S CA -0.108 58.071 58.200 -0.035 0.000 1.009 1320 S CB 0.220 63.413 63.200 -0.012 0.000 0.776 1320 S HN 0.408 nan 8.310 nan 0.000 0.467 1321 A N 1.086 123.837 122.820 -0.116 0.000 3.218 1321 A HA 0.746 5.066 4.320 -0.000 0.000 0.321 1321 A C -0.084 177.405 177.584 -0.158 0.000 1.012 1321 A CA -0.636 51.328 52.037 -0.121 0.000 0.948 1321 A CB 0.144 19.078 19.000 -0.109 0.000 1.050 1321 A HN 0.498 nan 8.150 nan 0.000 0.492 1322 K N 0.000 120.328 120.400 -0.119 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 1322 K CB 0.000 32.407 32.500 -0.154 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543