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 2f8n_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 -0.029 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 2.776 123.157 120.400 -0.030 0.000 2.253 1231 K HA 0.132 4.452 4.320 -0.000 0.000 0.277 1231 K C -0.472 176.101 176.600 -0.046 0.000 1.053 1231 K CA -0.518 55.749 56.287 -0.035 0.000 0.892 1231 K CB 1.056 33.540 32.500 -0.026 0.000 1.102 1231 K HN 0.680 nan 8.250 nan 0.000 0.469 1232 E N 2.281 122.445 120.200 -0.061 0.000 2.319 1232 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 1232 E C -0.776 175.761 176.600 -0.105 0.000 1.050 1232 E CA -0.802 55.547 56.400 -0.084 0.000 0.878 1232 E CB 1.492 31.135 29.700 -0.095 0.000 1.066 1232 E HN 0.514 nan 8.360 nan 0.000 0.406 1233 S N 1.165 116.787 115.700 -0.129 0.000 2.643 1233 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 1233 S C -0.668 173.850 174.600 -0.137 0.000 1.166 1233 S CA -0.856 57.274 58.200 -0.116 0.000 0.815 1233 S CB 0.162 63.360 63.200 -0.004 0.000 1.139 1233 S HN 0.566 nan 8.310 nan 0.000 0.472 1234 Y N 1.336 121.722 120.300 0.144 0.000 2.471 1234 Y HA 0.238 4.788 4.550 -0.000 0.000 0.286 1234 Y C 2.467 178.449 175.900 0.137 0.000 1.188 1234 Y CA 0.319 58.582 58.100 0.272 0.000 1.286 1234 Y CB -0.331 38.293 38.460 0.273 0.000 1.072 1234 Y HN 0.654 nan 8.280 nan 0.000 0.517 1235 S N 1.159 116.937 115.700 0.130 0.000 2.380 1235 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 1235 S C 2.142 176.767 174.600 0.042 0.000 1.050 1235 S CA 2.245 60.494 58.200 0.082 0.000 1.100 1235 S CB -0.636 62.573 63.200 0.015 0.000 0.984 1235 S HN 0.735 nan 8.310 nan 0.000 0.434 1236 I N -1.334 119.133 120.570 -0.172 0.000 2.361 1236 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 1236 I C 1.941 178.011 176.117 -0.080 0.000 1.133 1236 I CA 1.575 62.754 61.300 -0.202 0.000 1.413 1236 I CB -0.712 37.045 38.000 -0.404 0.000 1.073 1236 I HN 0.266 nan 8.210 nan 0.000 0.424 1237 Y N 1.280 121.685 120.300 0.175 0.000 2.220 1237 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 1237 Y C 2.756 178.762 175.900 0.176 0.000 1.129 1237 Y CA 0.963 59.173 58.100 0.183 0.000 1.161 1237 Y CB -0.593 38.012 38.460 0.242 0.000 0.997 1237 Y HN -0.048 nan 8.280 nan 0.000 0.522 1238 V N -0.622 119.490 119.914 0.330 0.000 2.295 1238 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 1238 V C 1.967 178.158 176.094 0.162 0.000 1.049 1238 V CA 1.923 64.356 62.300 0.221 0.000 1.024 1238 V CB -0.878 31.068 31.823 0.206 0.000 0.648 1238 V HN 0.411 nan 8.190 nan 0.000 0.447 1239 Y N 0.951 121.299 120.300 0.081 0.000 2.165 1239 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 1239 Y C 2.529 178.464 175.900 0.058 0.000 1.155 1239 Y CA 1.958 60.088 58.100 0.051 0.000 1.164 1239 Y CB -0.116 38.355 38.460 0.019 0.000 0.978 1239 Y HN 0.182 nan 8.280 nan 0.000 0.513 1240 K N -0.788 119.745 120.400 0.222 0.000 1.991 1240 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 1240 K C 1.935 178.575 176.600 0.066 0.000 1.049 1240 K CA 1.952 58.334 56.287 0.159 0.000 0.932 1240 K CB -0.660 31.950 32.500 0.184 0.000 0.717 1240 K HN 0.132 nan 8.250 nan 0.000 0.441 1241 V N 1.949 121.911 119.914 0.079 0.000 2.380 1241 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 1241 V C 2.238 178.321 176.094 -0.018 0.000 1.063 1241 V CA 1.556 63.880 62.300 0.040 0.000 1.055 1241 V CB -0.509 31.352 31.823 0.062 0.000 0.657 1241 V HN 0.297 nan 8.190 nan 0.000 0.455 1242 L N 0.248 121.426 121.223 -0.076 0.000 2.017 1242 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 1242 L C 2.341 179.117 176.870 -0.156 0.000 1.073 1242 L CA 1.983 56.735 54.840 -0.148 0.000 0.745 1242 L CB -0.828 41.063 42.059 -0.280 0.000 0.894 1242 L HN 0.113 nan 8.230 nan 0.000 0.432 1243 K N -0.082 120.197 120.400 -0.203 0.000 2.280 1243 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 1243 K C 2.041 178.611 176.600 -0.050 0.000 1.047 1243 K CA 1.319 57.533 56.287 -0.121 0.000 0.942 1243 K CB -0.267 32.190 32.500 -0.072 0.000 0.739 1243 K HN 0.638 nan 8.250 nan 0.000 0.457 1244 Q N 0.161 119.940 119.800 -0.035 0.000 2.062 1244 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 1244 Q C 2.178 178.156 176.000 -0.037 0.000 0.967 1244 Q CA 1.351 57.138 55.803 -0.027 0.000 0.832 1244 Q CB -0.246 28.487 28.738 -0.008 0.000 0.899 1244 Q HN 0.213 nan 8.270 nan 0.000 0.442 1245 V N -1.673 118.228 119.914 -0.022 0.000 2.295 1245 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 1245 V C 0.897 176.996 176.094 0.009 0.000 1.049 1245 V CA 1.450 63.747 62.300 -0.006 0.000 1.024 1245 V CB -0.363 31.465 31.823 0.008 0.000 0.648 1245 V HN 0.334 nan 8.190 nan 0.000 0.447 1246 H N -0.077 118.961 119.070 -0.055 0.000 3.277 1246 H HA 0.344 4.900 4.556 0.000 0.000 0.329 1246 H C -2.549 172.743 175.328 -0.060 0.000 1.034 1246 H CA -1.471 54.547 56.048 -0.050 0.000 1.530 1246 H CB 2.412 32.146 29.762 -0.046 0.000 1.837 1246 H HN 0.042 nan 8.280 nan 0.000 0.493 1247 P HA -0.115 nan 4.420 nan 0.000 0.216 1247 P C 0.452 177.820 177.300 0.115 0.000 1.153 1247 P CA 1.245 64.358 63.100 0.020 0.000 0.858 1247 P CB 0.472 32.141 31.700 -0.051 0.000 0.789 1248 D N -1.773 118.790 120.400 0.270 0.000 2.336 1248 D HA 0.064 4.704 4.640 -0.000 0.000 0.228 1248 D C 0.137 176.486 176.300 0.081 0.000 1.120 1248 D CA 0.562 54.663 54.000 0.169 0.000 0.839 1248 D CB -0.203 40.699 40.800 0.169 0.000 0.932 1248 D HN 0.162 nan 8.370 nan 0.000 0.509 1249 T N -0.032 114.559 114.554 0.062 0.000 2.895 1249 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 1249 T C 0.520 175.199 174.700 -0.035 0.000 1.014 1249 T CA -0.691 61.384 62.100 -0.041 0.000 1.037 1249 T CB 2.338 71.140 68.868 -0.110 0.000 1.006 1249 T HN 0.041 nan 8.240 nan 0.000 0.468 1250 G N 0.621 109.412 108.800 -0.015 0.000 2.735 1250 G HA2 0.804 4.764 3.960 -0.000 0.000 0.301 1250 G HA3 0.804 4.764 3.960 -0.000 0.000 0.301 1250 G C -1.483 173.429 174.900 0.019 0.000 1.279 1250 G CA -0.677 44.442 45.100 0.031 0.000 1.019 1250 G HN 0.781 nan 8.290 nan 0.000 0.497 1251 I N 0.325 120.941 120.570 0.078 0.000 2.607 1251 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 1251 I C 0.403 176.565 176.117 0.075 0.000 1.129 1251 I CA -0.769 60.567 61.300 0.060 0.000 1.042 1251 I CB 2.153 40.189 38.000 0.059 0.000 1.242 1251 I HN 0.680 nan 8.210 nan 0.000 0.421 1252 S N 3.825 119.552 115.700 0.045 0.000 2.579 1252 S HA 0.088 4.558 4.470 -0.000 0.000 0.275 1252 S C 1.262 175.889 174.600 0.045 0.000 1.345 1252 S CA 0.111 58.334 58.200 0.039 0.000 1.031 1252 S CB 1.509 64.723 63.200 0.024 0.000 0.892 1252 S HN 0.792 nan 8.310 nan 0.000 0.529 1253 S N 2.134 117.857 115.700 0.037 0.000 2.382 1253 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 1253 S C 1.579 176.200 174.600 0.036 0.000 1.027 1253 S CA 0.839 59.061 58.200 0.037 0.000 0.991 1253 S CB -0.578 62.637 63.200 0.024 0.000 0.823 1253 S HN 0.777 nan 8.310 nan 0.000 0.469 1254 K N 1.431 121.848 120.400 0.029 0.000 2.057 1254 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 1254 K C 2.533 179.152 176.600 0.032 0.000 1.049 1254 K CA 1.207 57.510 56.287 0.027 0.000 0.931 1254 K CB -0.509 32.003 32.500 0.020 0.000 0.714 1254 K HN 0.523 nan 8.250 nan 0.000 0.440 1255 A N 1.062 123.901 122.820 0.031 0.000 1.929 1255 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 1255 A C 2.059 179.671 177.584 0.048 0.000 1.176 1255 A CA 1.227 53.282 52.037 0.030 0.000 0.628 1255 A CB -0.334 18.679 19.000 0.020 0.000 0.816 1255 A HN 0.231 nan 8.150 nan 0.000 0.444 1256 M N 0.759 120.396 119.600 0.061 0.000 2.213 1256 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 1256 M C 1.869 178.222 176.300 0.089 0.000 1.062 1256 M CA 1.542 56.893 55.300 0.085 0.000 1.105 1256 M CB -1.062 31.595 32.600 0.094 0.000 1.385 1256 M HN 0.307 nan 8.290 nan 0.000 0.417 1257 G N 0.480 109.321 108.800 0.070 0.000 2.480 1257 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 1257 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 1257 G C 1.568 176.518 174.900 0.084 0.000 1.200 1257 G CA 1.351 46.493 45.100 0.070 0.000 0.782 1257 G HN 0.548 nan 8.290 nan 0.000 0.554 1258 I N 0.006 120.619 120.570 0.072 0.000 2.113 1258 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 1258 I C 2.851 179.044 176.117 0.128 0.000 1.064 1258 I CA 1.572 62.921 61.300 0.082 0.000 1.320 1258 I CB -0.284 37.745 38.000 0.050 0.000 1.028 1258 I HN 0.135 nan 8.210 nan 0.000 0.406 1259 M N 0.565 120.235 119.600 0.117 0.000 2.108 1259 M HA -0.259 4.221 4.480 -0.000 0.000 0.257 1259 M C 1.970 178.399 176.300 0.215 0.000 1.071 1259 M CA 1.771 57.167 55.300 0.161 0.000 1.093 1259 M CB -1.013 31.661 32.600 0.123 0.000 1.345 1259 M HN 0.210 nan 8.290 nan 0.000 0.403 1260 N N -0.657 118.152 118.700 0.181 0.000 2.058 1260 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 1260 N C 1.617 177.223 175.510 0.161 0.000 1.037 1260 N CA 1.849 55.018 53.050 0.200 0.000 0.848 1260 N CB -0.184 38.406 38.487 0.171 0.000 1.021 1260 N HN 0.330 nan 8.380 nan 0.000 0.422 1261 S N 0.764 116.547 115.700 0.138 0.000 2.374 1261 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 1261 S C 1.723 176.392 174.600 0.115 0.000 1.037 1261 S CA 0.933 59.199 58.200 0.110 0.000 1.024 1261 S CB -0.532 62.728 63.200 0.101 0.000 0.861 1261 S HN 0.395 nan 8.310 nan 0.000 0.456 1262 F N 2.766 122.730 119.950 0.023 0.000 2.026 1262 F HA -0.157 4.370 4.527 -0.000 0.000 0.296 1262 F C 2.252 178.046 175.800 -0.011 0.000 1.133 1262 F CA 1.243 59.247 58.000 0.006 0.000 1.188 1262 F CB -0.934 38.066 39.000 -0.000 0.000 0.968 1262 F HN -0.028 nan 8.300 nan 0.000 0.476 1263 V N 1.383 121.179 119.914 -0.197 0.000 2.282 1263 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 1263 V C 2.356 178.289 176.094 -0.268 0.000 1.057 1263 V CA 2.346 64.414 62.300 -0.386 0.000 1.032 1263 V CB -0.937 30.600 31.823 -0.477 0.000 0.645 1263 V HN 0.446 nan 8.190 nan 0.000 0.447 1264 N N -0.094 118.549 118.700 -0.096 0.000 2.120 1264 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 1264 N C 1.705 177.202 175.510 -0.023 0.000 1.024 1264 N CA 1.728 54.771 53.050 -0.011 0.000 0.852 1264 N CB -0.355 38.152 38.487 0.032 0.000 1.003 1264 N HN 0.602 nan 8.380 nan 0.000 0.424 1265 D N 1.463 121.816 120.400 -0.080 0.000 2.078 1265 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 1265 D C 1.987 178.225 176.300 -0.104 0.000 0.990 1265 D CA 0.808 54.765 54.000 -0.072 0.000 0.827 1265 D CB -0.147 40.615 40.800 -0.063 0.000 0.975 1265 D HN -0.017 nan 8.370 nan 0.000 0.451 1266 I N 0.494 120.901 120.570 -0.272 0.000 2.208 1266 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 1266 I C 2.533 178.587 176.117 -0.104 0.000 1.097 1266 I CA 0.872 62.020 61.300 -0.252 0.000 1.363 1266 I CB -1.530 36.194 38.000 -0.459 0.000 1.051 1266 I HN 0.117 nan 8.210 nan 0.000 0.413 1267 F N 2.016 121.831 119.950 -0.224 0.000 2.120 1267 F HA -0.327 4.200 4.527 -0.000 0.000 0.300 1267 F C 2.613 178.358 175.800 -0.092 0.000 1.095 1267 F CA 2.157 60.074 58.000 -0.139 0.000 1.249 1267 F CB 0.056 38.998 39.000 -0.096 0.000 0.995 1267 F HN 0.065 nan 8.300 nan 0.000 0.480 1268 E N 0.769 121.146 120.200 0.294 0.000 2.031 1268 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 1268 E C 2.263 178.901 176.600 0.063 0.000 0.994 1268 E CA 1.697 58.211 56.400 0.190 0.000 0.800 1268 E CB -0.321 29.434 29.700 0.093 0.000 0.752 1268 E HN 0.348 nan 8.360 nan 0.000 0.447 1269 R N 0.123 120.627 120.500 0.007 0.000 2.096 1269 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 1269 R C 2.623 178.894 176.300 -0.049 0.000 1.139 1269 R CA 1.813 57.898 56.100 -0.025 0.000 0.952 1269 R CB -0.752 29.523 30.300 -0.041 0.000 0.854 1269 R HN 0.316 nan 8.270 nan 0.000 0.436 1270 I N 0.792 121.308 120.570 -0.089 0.000 2.133 1270 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 1270 I C 2.787 178.824 176.117 -0.132 0.000 1.074 1270 I CA 1.256 62.481 61.300 -0.125 0.000 1.342 1270 I CB -0.612 37.277 38.000 -0.185 0.000 1.053 1270 I HN 0.171 nan 8.210 nan 0.000 0.404 1271 A N -0.028 122.691 122.820 -0.169 0.000 1.903 1271 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 1271 A C 2.494 180.043 177.584 -0.060 0.000 1.191 1271 A CA 2.596 54.554 52.037 -0.132 0.000 0.638 1271 A CB -1.007 17.956 19.000 -0.060 0.000 0.823 1271 A HN 0.428 nan 8.150 nan 0.000 0.451 1272 S N -0.939 114.746 115.700 -0.024 0.000 2.343 1272 S HA -0.219 4.251 4.470 -0.000 0.000 0.219 1272 S C 2.110 176.690 174.600 -0.034 0.000 1.033 1272 S CA 1.887 60.078 58.200 -0.015 0.000 1.014 1272 S CB -0.387 62.814 63.200 0.003 0.000 0.915 1272 S HN 0.617 nan 8.310 nan 0.000 0.435 1273 E N 1.445 121.622 120.200 -0.039 0.000 2.058 1273 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 1273 E C 2.026 178.597 176.600 -0.048 0.000 0.997 1273 E CA 1.769 58.145 56.400 -0.040 0.000 0.801 1273 E CB -0.887 28.788 29.700 -0.043 0.000 0.746 1273 E HN 0.480 nan 8.360 nan 0.000 0.450 1274 A N 0.030 122.810 122.820 -0.066 0.000 1.883 1274 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 1274 A C 2.492 180.022 177.584 -0.091 0.000 1.186 1274 A CA 2.362 54.353 52.037 -0.075 0.000 0.624 1274 A CB -1.271 17.671 19.000 -0.097 0.000 0.822 1274 A HN 0.358 nan 8.150 nan 0.000 0.444 1275 S N -0.493 115.144 115.700 -0.106 0.000 2.359 1275 S HA -0.265 4.205 4.470 -0.000 0.000 0.222 1275 S C 2.192 176.670 174.600 -0.203 0.000 1.038 1275 S CA 1.829 59.922 58.200 -0.178 0.000 1.051 1275 S CB -0.376 62.745 63.200 -0.131 0.000 0.944 1275 S HN 0.638 nan 8.310 nan 0.000 0.433 1276 R N 0.272 120.724 120.500 -0.080 0.000 2.112 1276 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 1276 R C 2.333 178.657 176.300 0.040 0.000 1.137 1276 R CA 1.711 57.813 56.100 0.002 0.000 0.944 1276 R CB -0.973 29.335 30.300 0.014 0.000 0.857 1276 R HN 0.362 nan 8.270 nan 0.000 0.435 1277 L N 0.950 122.185 121.223 0.020 0.000 2.010 1277 L HA -0.295 4.045 4.340 -0.000 0.000 0.219 1277 L C 2.397 179.311 176.870 0.074 0.000 1.077 1277 L CA 2.322 57.203 54.840 0.068 0.000 0.773 1277 L CB -0.861 41.211 42.059 0.020 0.000 0.892 1277 L HN 0.282 nan 8.230 nan 0.000 0.436 1278 A N -1.846 120.963 122.820 -0.020 0.000 1.908 1278 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 1278 A C 2.167 179.792 177.584 0.068 0.000 1.181 1278 A CA 2.034 54.056 52.037 -0.026 0.000 0.627 1278 A CB -1.093 17.837 19.000 -0.117 0.000 0.818 1278 A HN 0.751 nan 8.150 nan 0.000 0.445 1279 H N -3.473 115.630 119.070 0.055 0.000 2.389 1279 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 1279 H C 2.016 177.400 175.328 0.093 0.000 1.081 1279 H CA 1.347 57.429 56.048 0.057 0.000 1.345 1279 H CB -0.129 29.666 29.762 0.054 0.000 1.393 1279 H HN 0.654 nan 8.280 nan 0.000 0.520 1280 Y N 1.975 122.343 120.300 0.114 0.000 2.207 1280 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 1280 Y C 1.207 177.135 175.900 0.046 0.000 1.156 1280 Y CA 1.140 59.276 58.100 0.061 0.000 1.182 1280 Y CB -0.262 38.218 38.460 0.034 0.000 0.979 1280 Y HN 0.120 nan 8.280 nan 0.000 0.521 1281 N N 1.233 119.878 118.700 -0.091 0.000 2.346 1281 N HA 0.014 4.754 4.740 -0.000 0.000 0.225 1281 N C -0.159 175.304 175.510 -0.079 0.000 1.144 1281 N CA 0.229 53.164 53.050 -0.192 0.000 0.837 1281 N CB -0.086 38.333 38.487 -0.114 0.000 1.069 1281 N HN 0.342 nan 8.380 nan 0.000 0.487 1282 K N 0.235 120.620 120.400 -0.024 0.000 2.948 1282 K HA -0.216 4.104 4.320 -0.000 0.000 0.253 1282 K C -0.168 176.452 176.600 0.032 0.000 0.970 1282 K CA 0.789 57.081 56.287 0.008 0.000 0.716 1282 K CB -0.489 31.991 32.500 -0.033 0.000 1.249 1282 K HN 0.187 nan 8.250 nan 0.000 0.483 1283 R N -0.255 120.282 120.500 0.062 0.000 2.573 1283 R HA 0.204 4.544 4.340 -0.000 0.000 0.272 1283 R C 1.298 177.659 176.300 0.102 0.000 1.009 1283 R CA 0.050 56.181 56.100 0.052 0.000 1.059 1283 R CB 1.424 31.737 30.300 0.021 0.000 1.112 1283 R HN 0.227 nan 8.270 nan 0.000 0.517 1284 S N -1.577 114.164 115.700 0.067 0.000 2.539 1284 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 1284 S C 0.071 174.698 174.600 0.045 0.000 0.987 1284 S CA -0.308 57.941 58.200 0.082 0.000 0.929 1284 S CB 0.447 63.682 63.200 0.058 0.000 0.832 1284 S HN 0.474 nan 8.310 nan 0.000 0.492 1285 T N 2.916 117.481 114.554 0.018 0.000 2.848 1285 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 1285 T C -0.512 174.174 174.700 -0.024 0.000 0.995 1285 T CA -0.569 61.530 62.100 -0.001 0.000 0.970 1285 T CB 1.439 70.308 68.868 0.002 0.000 0.976 1285 T HN 0.187 nan 8.240 nan 0.000 0.441 1286 I N 4.532 125.081 120.570 -0.036 0.000 2.312 1286 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 1286 I C 1.122 177.213 176.117 -0.043 0.000 1.031 1286 I CA -0.360 60.908 61.300 -0.053 0.000 1.293 1286 I CB 0.691 38.651 38.000 -0.067 0.000 1.403 1286 I HN 0.774 nan 8.210 nan 0.000 0.484 1287 T N 0.985 115.514 114.554 -0.041 0.000 2.905 1287 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 1287 T C 1.213 175.885 174.700 -0.047 0.000 1.031 1287 T CA -0.212 61.866 62.100 -0.035 0.000 1.002 1287 T CB 1.561 70.416 68.868 -0.021 0.000 1.200 1287 T HN 0.555 nan 8.240 nan 0.000 0.560 1288 S N -0.135 115.540 115.700 -0.042 0.000 2.419 1288 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 1288 S C 2.019 176.595 174.600 -0.040 0.000 1.019 1288 S CA 1.002 59.173 58.200 -0.049 0.000 0.982 1288 S CB -0.720 62.458 63.200 -0.037 0.000 0.789 1288 S HN 0.789 nan 8.310 nan 0.000 0.490 1289 R N 1.575 122.058 120.500 -0.029 0.000 2.075 1289 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 1289 R C 2.150 178.433 176.300 -0.029 0.000 1.126 1289 R CA 1.642 57.728 56.100 -0.023 0.000 0.963 1289 R CB -0.166 30.125 30.300 -0.015 0.000 0.858 1289 R HN 0.446 nan 8.270 nan 0.000 0.435 1290 E N 0.257 120.436 120.200 -0.036 0.000 2.028 1290 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 1290 E C 2.174 178.742 176.600 -0.054 0.000 0.988 1290 E CA 1.248 57.623 56.400 -0.040 0.000 0.799 1290 E CB -0.746 28.924 29.700 -0.050 0.000 0.755 1290 E HN 0.202 nan 8.360 nan 0.000 0.447 1291 V N 1.985 121.856 119.914 -0.071 0.000 2.317 1291 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 1291 V C 2.718 178.768 176.094 -0.073 0.000 1.065 1291 V CA 2.359 64.604 62.300 -0.091 0.000 1.049 1291 V CB -0.674 31.082 31.823 -0.112 0.000 0.651 1291 V HN 0.308 nan 8.190 nan 0.000 0.450 1292 Q N -0.540 119.228 119.800 -0.054 0.000 2.020 1292 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 1292 Q C 2.335 178.314 176.000 -0.035 0.000 0.982 1292 Q CA 2.300 58.078 55.803 -0.042 0.000 0.838 1292 Q CB -0.222 28.499 28.738 -0.029 0.000 0.899 1292 Q HN 0.672 nan 8.270 nan 0.000 0.423 1293 T N 0.893 115.430 114.554 -0.028 0.000 2.699 1293 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 1293 T C 1.756 176.440 174.700 -0.027 0.000 1.036 1293 T CA 1.340 63.428 62.100 -0.020 0.000 1.147 1293 T CB -0.479 68.384 68.868 -0.008 0.000 0.862 1293 T HN 0.489 nan 8.240 nan 0.000 0.446 1294 A N 1.110 123.907 122.820 -0.038 0.000 1.865 1294 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 1294 A C 2.601 180.156 177.584 -0.049 0.000 1.191 1294 A CA 1.844 53.853 52.037 -0.048 0.000 0.623 1294 A CB -1.193 17.767 19.000 -0.067 0.000 0.826 1294 A HN 0.362 nan 8.150 nan 0.000 0.444 1295 V N 0.257 120.138 119.914 -0.055 0.000 2.392 1295 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 1295 V C 2.670 178.743 176.094 -0.036 0.000 1.059 1295 V CA 2.287 64.557 62.300 -0.050 0.000 1.051 1295 V CB -0.932 30.861 31.823 -0.051 0.000 0.658 1295 V HN 0.499 nan 8.190 nan 0.000 0.455 1296 R N -0.305 120.176 120.500 -0.032 0.000 2.062 1296 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 1296 R C 2.336 178.621 176.300 -0.025 0.000 1.136 1296 R CA 1.445 57.529 56.100 -0.026 0.000 0.948 1296 R CB -0.570 29.717 30.300 -0.021 0.000 0.845 1296 R HN 0.412 nan 8.270 nan 0.000 0.430 1297 L N 0.541 121.749 121.223 -0.025 0.000 2.131 1297 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 1297 L C 2.104 178.959 176.870 -0.025 0.000 1.092 1297 L CA 0.795 55.620 54.840 -0.025 0.000 0.759 1297 L CB -0.255 41.788 42.059 -0.026 0.000 0.903 1297 L HN 0.127 nan 8.230 nan 0.000 0.435 1298 L N -1.154 120.053 121.223 -0.028 0.000 2.202 1298 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 1298 L C 0.936 177.796 176.870 -0.016 0.000 1.083 1298 L CA 1.025 55.851 54.840 -0.024 0.000 0.790 1298 L CB -0.347 41.692 42.059 -0.034 0.000 0.942 1298 L HN 0.039 nan 8.230 nan 0.000 0.452 1299 L N 0.176 121.388 121.223 -0.018 0.000 2.357 1299 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 1299 L C -1.964 174.897 176.870 -0.016 0.000 1.080 1299 L CA -1.892 52.942 54.840 -0.010 0.000 0.803 1299 L CB 0.426 42.479 42.059 -0.010 0.000 1.174 1299 L HN -0.094 nan 8.230 nan 0.000 0.443 1300 P HA 0.052 nan 4.420 nan 0.000 0.271 1300 P C 0.858 178.135 177.300 -0.039 0.000 1.226 1300 P CA 0.080 63.169 63.100 -0.019 0.000 0.765 1300 P CB 1.093 32.787 31.700 -0.010 0.000 0.835 1301 G N 3.499 112.273 108.800 -0.043 0.000 2.878 1301 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.267 1301 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.267 1301 G C 1.498 176.335 174.900 -0.106 0.000 1.104 1301 G CA 1.340 46.403 45.100 -0.062 0.000 0.746 1301 G HN 0.463 nan 8.290 nan 0.000 0.696 1302 E N 0.259 120.386 120.200 -0.123 0.000 2.072 1302 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 1302 E C 2.750 179.175 176.600 -0.292 0.000 0.985 1302 E CA 0.553 56.812 56.400 -0.235 0.000 0.801 1302 E CB -0.509 29.093 29.700 -0.163 0.000 0.750 1302 E HN 0.502 nan 8.360 nan 0.000 0.452 1303 L N -0.348 120.799 121.223 -0.126 0.000 2.083 1303 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 1303 L C 2.265 179.099 176.870 -0.060 0.000 1.083 1303 L CA 1.088 55.894 54.840 -0.056 0.000 0.752 1303 L CB -0.430 41.628 42.059 -0.000 0.000 0.899 1303 L HN 0.176 nan 8.230 nan 0.000 0.433 1304 A N -0.013 122.762 122.820 -0.075 0.000 1.877 1304 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 1304 A C 2.283 179.828 177.584 -0.065 0.000 1.186 1304 A CA 1.557 53.560 52.037 -0.056 0.000 0.620 1304 A CB -0.325 18.644 19.000 -0.051 0.000 0.822 1304 A HN 0.282 nan 8.150 nan 0.000 0.443 1305 K N -0.662 119.660 120.400 -0.129 0.000 1.987 1305 K HA -0.230 4.090 4.320 -0.000 0.000 0.216 1305 K C 1.877 178.469 176.600 -0.015 0.000 1.051 1305 K CA 2.083 58.301 56.287 -0.115 0.000 0.942 1305 K CB -0.738 31.630 32.500 -0.219 0.000 0.722 1305 K HN 0.788 nan 8.250 nan 0.000 0.444 1306 H N 0.279 119.349 119.070 -0.001 0.000 2.422 1306 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 1306 H C 2.183 177.510 175.328 -0.002 0.000 1.098 1306 H CA 0.556 56.604 56.048 -0.000 0.000 1.315 1306 H CB -0.054 29.709 29.762 0.002 0.000 1.382 1306 H HN 0.351 nan 8.280 nan 0.000 0.523 1307 A N 0.772 123.648 122.820 0.094 0.000 1.865 1307 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 1307 A C 2.556 180.155 177.584 0.027 0.000 1.191 1307 A CA 1.780 53.844 52.037 0.045 0.000 0.623 1307 A CB -0.885 18.124 19.000 0.014 0.000 0.826 1307 A HN 0.232 nan 8.150 nan 0.000 0.444 1308 V N 0.242 120.166 119.914 0.016 0.000 2.759 1308 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 1308 V C 2.622 178.728 176.094 0.020 0.000 1.080 1308 V CA 1.920 64.224 62.300 0.008 0.000 1.101 1308 V CB -0.761 31.061 31.823 -0.001 0.000 0.698 1308 V HN 0.548 nan 8.190 nan 0.000 0.477 1309 S N -0.088 115.638 115.700 0.044 0.000 2.336 1309 S HA -0.169 4.301 4.470 -0.000 0.000 0.214 1309 S C 1.966 176.582 174.600 0.027 0.000 1.032 1309 S CA 1.308 59.534 58.200 0.043 0.000 1.001 1309 S CB -0.348 62.891 63.200 0.065 0.000 0.953 1309 S HN 0.612 nan 8.310 nan 0.000 0.430 1310 E N 1.138 121.356 120.200 0.029 0.000 2.136 1310 E HA -0.210 4.140 4.350 -0.000 0.000 0.208 1310 E C 2.211 178.815 176.600 0.005 0.000 1.035 1310 E CA 1.529 57.938 56.400 0.016 0.000 0.838 1310 E CB -1.265 28.445 29.700 0.018 0.000 0.748 1310 E HN 0.557 nan 8.360 nan 0.000 0.459 1311 G N 0.942 109.741 108.800 -0.001 0.000 2.545 1311 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 1311 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 1311 G C 1.740 176.635 174.900 -0.008 0.000 1.218 1311 G CA 2.163 47.253 45.100 -0.017 0.000 0.787 1311 G HN 0.305 nan 8.290 nan 0.000 0.571 1312 T N 0.595 115.150 114.554 0.001 0.000 2.622 1312 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 1312 T C 2.197 176.907 174.700 0.017 0.000 1.047 1312 T CA 1.668 63.773 62.100 0.009 0.000 1.159 1312 T CB -0.313 68.561 68.868 0.011 0.000 0.863 1312 T HN 0.409 nan 8.240 nan 0.000 0.422 1313 K N 1.072 121.483 120.400 0.017 0.000 2.077 1313 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 1313 K C 2.405 179.022 176.600 0.029 0.000 1.051 1313 K CA 1.687 57.986 56.287 0.021 0.000 0.929 1313 K CB -0.393 32.117 32.500 0.017 0.000 0.715 1313 K HN 0.327 nan 8.250 nan 0.000 0.451 1314 A N 0.490 123.324 122.820 0.023 0.000 1.855 1314 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 1314 A C 2.248 179.869 177.584 0.062 0.000 1.191 1314 A CA 1.574 53.631 52.037 0.032 0.000 0.613 1314 A CB -0.923 18.078 19.000 0.001 0.000 0.829 1314 A HN 0.252 nan 8.150 nan 0.000 0.442 1315 V N -0.392 119.544 119.914 0.037 0.000 2.332 1315 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 1315 V C 2.601 178.768 176.094 0.123 0.000 1.055 1315 V CA 3.030 65.373 62.300 0.071 0.000 1.038 1315 V CB -0.837 31.002 31.823 0.028 0.000 0.651 1315 V HN 0.639 nan 8.190 nan 0.000 0.450 1316 T N -0.389 114.209 114.554 0.073 0.000 2.622 1316 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 1316 T C 1.898 176.638 174.700 0.066 0.000 1.047 1316 T CA 2.198 64.334 62.100 0.060 0.000 1.159 1316 T CB -0.286 68.604 68.868 0.036 0.000 0.863 1316 T HN 0.544 nan 8.240 nan 0.000 0.422 1317 K N -0.433 120.008 120.400 0.068 0.000 2.020 1317 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 1317 K C 2.180 178.826 176.600 0.076 0.000 1.050 1317 K CA 1.897 58.220 56.287 0.060 0.000 0.929 1317 K CB -0.510 32.028 32.500 0.062 0.000 0.714 1317 K HN 0.408 nan 8.250 nan 0.000 0.443 1318 Y N 1.860 122.160 120.300 -0.001 0.000 2.102 1318 Y HA -0.208 4.342 4.550 -0.000 0.000 0.280 1318 Y C 0.988 176.888 175.900 -0.000 0.000 1.178 1318 Y CA 1.991 60.090 58.100 -0.001 0.000 1.146 1318 Y CB -0.566 37.892 38.460 -0.003 0.000 0.968 1318 Y HN -0.028 nan 8.280 nan 0.000 0.504 1319 T N 0.976 115.540 114.554 0.017 0.000 4.475 1319 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 1319 T C 0.607 175.264 174.700 -0.072 0.000 1.160 1319 T CA 0.672 62.737 62.100 -0.058 0.000 1.091 1319 T CB -0.924 67.968 68.868 0.040 0.000 1.377 1319 T HN 0.592 nan 8.240 nan 0.000 1.057 1320 S N -1.427 114.198 115.700 -0.126 0.000 1.633 1320 S HA -0.059 4.411 4.470 -0.000 0.000 0.138 1320 S C 1.459 176.001 174.600 -0.096 0.000 0.593 1320 S CA -0.033 58.117 58.200 -0.083 0.000 1.685 1320 S CB -0.724 62.451 63.200 -0.041 0.000 0.958 1320 S HN 0.285 nan 8.310 nan 0.000 0.353 1321 S N 1.898 117.522 115.700 -0.126 0.000 2.584 1321 S HA 0.274 4.744 4.470 -0.000 0.000 0.240 1321 S C 0.177 174.703 174.600 -0.123 0.000 0.975 1321 S CA 1.263 59.401 58.200 -0.104 0.000 0.949 1321 S CB -0.374 62.769 63.200 -0.094 0.000 0.761 1321 S HN 0.735 nan 8.310 nan 0.000 0.536 1322 K N 0.000 120.307 120.400 -0.155 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 1322 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543