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 1pl5_1_S DATA FIRST_RESID 1272 DATA SEQUENCE SFVDIVLSKA ASALDEKEKQ LAVANEIIRS LSDEVMRNEI RITSLQGDLT DATA SEQUENCE FTKKCLENAR SQISEKDAKI NKLMEK 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 1272 S HA 0.000 nan 4.470 nan 0.000 0.000 1272 S C 0.000 174.661 174.600 0.102 0.000 0.000 1272 S CA 0.000 58.244 58.200 0.074 0.000 0.000 1272 S CB 0.000 63.224 63.200 0.041 0.000 0.000 1273 F N 5.326 125.276 119.950 0.000 0.000 2.120 1273 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 1273 F C 1.925 177.725 175.800 0.000 0.000 1.095 1273 F CA 2.583 60.583 58.000 0.000 0.000 1.249 1273 F CB -0.486 38.514 39.000 0.000 0.000 0.995 1273 F HN 0.506 nan 8.300 nan 0.000 0.480 1274 V N 0.313 120.197 119.914 -0.049 0.000 2.332 1274 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 1274 V C 2.131 178.129 176.094 -0.159 0.000 1.055 1274 V CA 2.278 64.499 62.300 -0.132 0.000 1.038 1274 V CB -0.765 31.047 31.823 -0.018 0.000 0.651 1274 V HN 0.263 nan 8.190 nan 0.000 0.450 1275 D N -0.325 120.019 120.400 -0.093 0.000 2.178 1275 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 1275 D C 2.113 178.345 176.300 -0.113 0.000 0.974 1275 D CA 0.877 54.831 54.000 -0.078 0.000 0.841 1275 D CB -0.085 40.695 40.800 -0.034 0.000 0.953 1275 D HN 0.288 nan 8.370 nan 0.000 0.478 1276 I N 0.601 121.075 120.570 -0.160 0.000 2.142 1276 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 1276 I C 2.502 178.473 176.117 -0.242 0.000 1.078 1276 I CA 0.702 61.898 61.300 -0.172 0.000 1.343 1276 I CB -1.096 36.808 38.000 -0.159 0.000 1.046 1276 I HN -0.070 nan 8.210 nan 0.000 0.405 1277 V N 1.233 120.894 119.914 -0.422 0.000 2.255 1277 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 1277 V C 2.686 178.669 176.094 -0.185 0.000 1.051 1277 V CA 1.593 63.685 62.300 -0.347 0.000 1.018 1277 V CB -0.704 30.859 31.823 -0.433 0.000 0.641 1277 V HN 0.345 nan 8.190 nan 0.000 0.445 1278 L N -0.204 120.925 121.223 -0.157 0.000 2.081 1278 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 1278 L C 2.660 179.485 176.870 -0.075 0.000 1.080 1278 L CA 1.868 56.651 54.840 -0.096 0.000 0.754 1278 L CB -0.611 41.402 42.059 -0.076 0.000 0.893 1278 L HN 0.362 nan 8.230 nan 0.000 0.433 1279 S N -0.649 115.004 115.700 -0.080 0.000 2.356 1279 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 1279 S C 1.932 176.501 174.600 -0.051 0.000 1.032 1279 S CA 0.989 59.156 58.200 -0.056 0.000 1.005 1279 S CB -0.009 63.160 63.200 -0.050 0.000 0.867 1279 S HN 0.289 nan 8.310 nan 0.000 0.449 1280 K N 1.832 122.192 120.400 -0.066 0.000 2.063 1280 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 1280 K C 2.256 178.831 176.600 -0.042 0.000 1.048 1280 K CA 1.377 57.633 56.287 -0.051 0.000 0.928 1280 K CB -0.950 31.513 32.500 -0.062 0.000 0.713 1280 K HN 0.373 nan 8.250 nan 0.000 0.442 1281 A N 1.412 124.201 122.820 -0.051 0.000 1.877 1281 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 1281 A C 2.458 180.024 177.584 -0.030 0.000 1.186 1281 A CA 2.272 54.285 52.037 -0.040 0.000 0.620 1281 A CB -0.718 18.255 19.000 -0.046 0.000 0.822 1281 A HN 0.313 nan 8.150 nan 0.000 0.443 1282 A N -0.717 122.084 122.820 -0.032 0.000 1.902 1282 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 1282 A C 2.450 180.022 177.584 -0.020 0.000 1.181 1282 A CA 2.119 54.142 52.037 -0.024 0.000 0.623 1282 A CB -0.928 18.058 19.000 -0.024 0.000 0.818 1282 A HN 0.446 nan 8.150 nan 0.000 0.443 1283 S N -0.325 115.362 115.700 -0.021 0.000 2.382 1283 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 1283 S C 2.284 176.876 174.600 -0.014 0.000 1.027 1283 S CA 1.179 59.369 58.200 -0.016 0.000 0.991 1283 S CB -0.436 62.755 63.200 -0.016 0.000 0.823 1283 S HN 0.798 nan 8.310 nan 0.000 0.469 1284 A N 1.217 124.028 122.820 -0.016 0.000 1.877 1284 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 1284 A C 2.111 179.689 177.584 -0.011 0.000 1.186 1284 A CA 1.383 53.412 52.037 -0.012 0.000 0.620 1284 A CB -0.757 18.235 19.000 -0.014 0.000 0.822 1284 A HN 0.423 nan 8.150 nan 0.000 0.443 1285 L N 0.456 121.672 121.223 -0.012 0.000 2.012 1285 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 1285 L C 2.053 178.917 176.870 -0.009 0.000 1.073 1285 L CA 2.822 57.656 54.840 -0.011 0.000 0.748 1285 L CB -0.664 41.388 42.059 -0.012 0.000 0.891 1285 L HN 0.567 nan 8.230 nan 0.000 0.431 1286 D N -0.945 119.450 120.400 -0.009 0.000 2.104 1286 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 1286 D C 1.958 178.254 176.300 -0.006 0.000 0.994 1286 D CA 1.782 55.777 54.000 -0.008 0.000 0.830 1286 D CB -0.032 40.763 40.800 -0.008 0.000 0.959 1286 D HN 0.539 nan 8.370 nan 0.000 0.452 1287 E N -0.464 119.732 120.200 -0.006 0.000 2.051 1287 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 1287 E C 2.001 178.598 176.600 -0.004 0.000 0.991 1287 E CA 1.016 57.413 56.400 -0.005 0.000 0.799 1287 E CB -0.046 29.651 29.700 -0.005 0.000 0.748 1287 E HN 0.060 nan 8.360 nan 0.000 0.449 1288 K N 1.282 121.679 120.400 -0.005 0.000 2.097 1288 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 1288 K C 1.880 178.477 176.600 -0.004 0.000 1.049 1288 K CA 1.423 57.707 56.287 -0.004 0.000 0.933 1288 K CB -0.094 32.404 32.500 -0.005 0.000 0.717 1288 K HN -0.062 nan 8.250 nan 0.000 0.442 1289 E N 0.459 120.656 120.200 -0.005 0.000 2.077 1289 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 1289 E C 1.547 178.145 176.600 -0.004 0.000 0.989 1289 E CA 1.599 57.996 56.400 -0.004 0.000 0.800 1289 E CB 0.060 29.757 29.700 -0.005 0.000 0.746 1289 E HN 0.269 nan 8.360 nan 0.000 0.452 1290 K N -0.160 120.238 120.400 -0.004 0.000 2.026 1290 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 1290 K C 2.361 178.960 176.600 -0.002 0.000 1.048 1290 K CA 1.577 57.862 56.287 -0.003 0.000 0.929 1290 K CB -0.113 32.385 32.500 -0.003 0.000 0.713 1290 K HN 0.190 nan 8.250 nan 0.000 0.439 1291 Q N 0.653 120.452 119.800 -0.002 0.000 2.061 1291 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 1291 Q C 2.111 178.110 176.000 -0.002 0.000 0.984 1291 Q CA 1.155 56.957 55.803 -0.002 0.000 0.846 1291 Q CB -0.230 28.507 28.738 -0.002 0.000 0.902 1291 Q HN 0.288 nan 8.270 nan 0.000 0.421 1292 L N 0.552 121.774 121.223 -0.002 0.000 2.131 1292 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 1292 L C 2.072 178.941 176.870 -0.002 0.000 1.092 1292 L CA 1.937 56.776 54.840 -0.002 0.000 0.759 1292 L CB -0.891 41.167 42.059 -0.002 0.000 0.903 1292 L HN 0.193 nan 8.230 nan 0.000 0.435 1293 A N -0.704 122.115 122.820 -0.002 0.000 1.897 1293 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 1293 A C 2.300 179.883 177.584 -0.002 0.000 1.181 1293 A CA 1.514 53.550 52.037 -0.002 0.000 0.620 1293 A CB -0.730 18.269 19.000 -0.002 0.000 0.821 1293 A HN 0.294 nan 8.150 nan 0.000 0.443 1294 V N -0.001 119.912 119.914 -0.001 0.000 2.295 1294 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 1294 V C 3.081 179.174 176.094 -0.001 0.000 1.049 1294 V CA 1.969 64.269 62.300 -0.001 0.000 1.024 1294 V CB -1.208 30.615 31.823 -0.001 0.000 0.648 1294 V HN 0.617 nan 8.190 nan 0.000 0.447 1295 A N 0.433 123.252 122.820 -0.001 0.000 1.865 1295 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 1295 A C 2.044 179.628 177.584 -0.001 0.000 1.191 1295 A CA 2.244 54.280 52.037 -0.001 0.000 0.623 1295 A CB -0.832 18.167 19.000 -0.001 0.000 0.826 1295 A HN 0.592 nan 8.150 nan 0.000 0.444 1296 N N -0.206 118.493 118.700 -0.001 0.000 2.272 1296 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 1296 N C 1.609 177.119 175.510 -0.001 0.000 1.014 1296 N CA 1.206 54.255 53.050 -0.001 0.000 0.870 1296 N CB -0.296 38.190 38.487 -0.001 0.000 0.975 1296 N HN 0.490 nan 8.380 nan 0.000 0.433 1297 E N 0.908 121.107 120.200 -0.001 0.000 2.072 1297 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 1297 E C 2.162 178.761 176.600 -0.001 0.000 0.985 1297 E CA 0.309 56.709 56.400 -0.001 0.000 0.801 1297 E CB -0.115 29.585 29.700 -0.001 0.000 0.750 1297 E HN 0.396 nan 8.360 nan 0.000 0.452 1298 I N 0.889 121.459 120.570 -0.001 0.000 2.286 1298 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 1298 I C 2.370 178.487 176.117 -0.000 0.000 1.115 1298 I CA 0.808 62.107 61.300 -0.000 0.000 1.392 1298 I CB -0.205 37.795 38.000 -0.000 0.000 1.065 1298 I HN 0.073 nan 8.210 nan 0.000 0.418 1299 I N 0.204 120.773 120.570 -0.000 0.000 2.286 1299 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 1299 I C 2.716 178.833 176.117 -0.000 0.000 1.115 1299 I CA 1.237 62.537 61.300 -0.000 0.000 1.392 1299 I CB -0.348 37.652 38.000 -0.000 0.000 1.065 1299 I HN 0.158 nan 8.210 nan 0.000 0.418 1300 R N 0.902 121.401 120.500 -0.000 0.000 2.073 1300 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 1300 R C 2.709 179.008 176.300 -0.000 0.000 1.134 1300 R CA 1.983 58.083 56.100 -0.000 0.000 0.952 1300 R CB -0.302 29.998 30.300 -0.001 0.000 0.850 1300 R HN 0.469 nan 8.270 nan 0.000 0.433 1301 S N 0.291 115.990 115.700 -0.000 0.000 2.356 1301 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 1301 S C 1.907 176.507 174.600 0.000 0.000 1.032 1301 S CA 1.036 59.236 58.200 -0.000 0.000 1.005 1301 S CB -0.502 62.698 63.200 -0.000 0.000 0.867 1301 S HN 0.122 nan 8.310 nan 0.000 0.449 1302 L N 2.144 123.367 121.223 0.000 0.000 2.079 1302 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 1302 L C 2.857 179.727 176.870 0.000 0.000 1.081 1302 L CA 1.554 56.394 54.840 0.000 0.000 0.752 1302 L CB -1.419 40.640 42.059 0.000 0.000 0.896 1302 L HN 0.358 nan 8.230 nan 0.000 0.433 1303 S N -0.834 114.866 115.700 0.000 0.000 2.423 1303 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 1303 S C 1.487 176.087 174.600 0.000 0.000 1.014 1303 S CA 1.003 59.203 58.200 0.000 0.000 0.965 1303 S CB -0.181 63.019 63.200 -0.000 0.000 0.785 1303 S HN 0.478 nan 8.310 nan 0.000 0.495 1304 D N 1.042 121.442 120.400 0.000 0.000 2.162 1304 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 1304 D C 1.922 178.222 176.300 0.000 0.000 0.967 1304 D CA 0.736 54.736 54.000 0.000 0.000 0.840 1304 D CB -0.288 40.512 40.800 -0.000 0.000 0.972 1304 D HN 0.503 nan 8.370 nan 0.000 0.482 1305 E N 0.563 120.763 120.200 0.000 0.000 2.077 1305 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 1305 E C 1.983 178.583 176.600 0.001 0.000 0.989 1305 E CA 0.762 57.162 56.400 0.001 0.000 0.800 1305 E CB 0.140 29.840 29.700 0.001 0.000 0.746 1305 E HN -0.043 nan 8.360 nan 0.000 0.452 1306 V N 0.895 120.810 119.914 0.001 0.000 2.343 1306 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 1306 V C 2.445 178.540 176.094 0.001 0.000 1.051 1306 V CA 1.978 64.279 62.300 0.001 0.000 1.036 1306 V CB -0.426 31.398 31.823 0.001 0.000 0.654 1306 V HN 0.418 nan 8.190 nan 0.000 0.451 1307 M N -0.914 118.687 119.600 0.001 0.000 2.080 1307 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 1307 M C 2.494 178.795 176.300 0.001 0.000 1.068 1307 M CA 1.940 57.240 55.300 0.001 0.000 1.109 1307 M CB -0.364 32.236 32.600 0.000 0.000 1.342 1307 M HN 0.233 nan 8.290 nan 0.000 0.405 1308 R N -0.182 120.318 120.500 0.001 0.000 2.081 1308 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 1308 R C 1.887 178.188 176.300 0.002 0.000 1.131 1308 R CA 1.336 57.436 56.100 0.001 0.000 0.960 1308 R CB -0.632 29.669 30.300 0.001 0.000 0.856 1308 R HN 0.431 nan 8.270 nan 0.000 0.436 1309 N N 1.226 119.927 118.700 0.002 0.000 2.036 1309 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 1309 N C 1.576 177.088 175.510 0.003 0.000 1.037 1309 N CA 1.513 54.565 53.050 0.003 0.000 0.855 1309 N CB -0.317 38.171 38.487 0.002 0.000 1.033 1309 N HN 0.375 nan 8.380 nan 0.000 0.423 1310 E N -0.021 120.180 120.200 0.003 0.000 2.153 1310 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 1310 E C 1.759 178.360 176.600 0.003 0.000 0.988 1310 E CA 0.445 56.847 56.400 0.003 0.000 0.811 1310 E CB 0.050 29.752 29.700 0.002 0.000 0.746 1310 E HN 0.287 nan 8.360 nan 0.000 0.466 1311 I N 0.593 121.164 120.570 0.002 0.000 2.233 1311 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 1311 I C 2.501 178.620 176.117 0.003 0.000 1.093 1311 I CA 1.175 62.477 61.300 0.002 0.000 1.380 1311 I CB -0.867 37.134 38.000 0.001 0.000 1.067 1311 I HN 0.047 nan 8.210 nan 0.000 0.413 1312 R N 1.084 121.586 120.500 0.004 0.000 2.091 1312 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 1312 R C 2.335 178.639 176.300 0.007 0.000 1.136 1312 R CA 1.429 57.532 56.100 0.005 0.000 0.959 1312 R CB -0.217 30.086 30.300 0.005 0.000 0.856 1312 R HN 0.272 nan 8.270 nan 0.000 0.437 1313 I N -0.377 120.197 120.570 0.006 0.000 2.179 1313 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 1313 I C 1.999 178.121 176.117 0.009 0.000 1.088 1313 I CA 1.628 62.932 61.300 0.007 0.000 1.357 1313 I CB -0.383 37.620 38.000 0.006 0.000 1.051 1313 I HN 0.263 nan 8.210 nan 0.000 0.409 1314 T N -0.327 114.232 114.554 0.008 0.000 2.788 1314 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 1314 T C 2.111 176.817 174.700 0.011 0.000 1.044 1314 T CA 1.819 63.923 62.100 0.008 0.000 1.139 1314 T CB -0.223 68.649 68.868 0.005 0.000 0.867 1314 T HN 0.314 nan 8.240 nan 0.000 0.454 1315 S N 0.690 116.395 115.700 0.009 0.000 2.353 1315 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 1315 S C 2.020 176.631 174.600 0.019 0.000 1.035 1315 S CA 1.045 59.252 58.200 0.011 0.000 1.025 1315 S CB -0.502 62.703 63.200 0.009 0.000 0.902 1315 S HN 0.433 nan 8.310 nan 0.000 0.440 1316 L N 0.772 122.005 121.223 0.018 0.000 2.083 1316 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 1316 L C 2.857 179.743 176.870 0.026 0.000 1.083 1316 L CA 1.441 56.294 54.840 0.021 0.000 0.752 1316 L CB -0.528 41.541 42.059 0.016 0.000 0.899 1316 L HN 0.425 nan 8.230 nan 0.000 0.433 1317 Q N -0.481 119.333 119.800 0.023 0.000 2.124 1317 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 1317 Q C 2.288 178.311 176.000 0.037 0.000 0.977 1317 Q CA 1.366 57.185 55.803 0.025 0.000 0.850 1317 Q CB -0.320 28.429 28.738 0.019 0.000 0.901 1317 Q HN 0.601 nan 8.270 nan 0.000 0.429 1318 G N 1.119 109.941 108.800 0.037 0.000 2.433 1318 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 1318 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 1318 G C 0.929 175.880 174.900 0.086 0.000 1.186 1318 G CA 1.098 46.227 45.100 0.048 0.000 0.779 1318 G HN 0.256 nan 8.290 nan 0.000 0.543 1319 D N 0.423 120.869 120.400 0.077 0.000 2.104 1319 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 1319 D C 2.512 178.870 176.300 0.097 0.000 0.994 1319 D CA 0.367 54.431 54.000 0.106 0.000 0.830 1319 D CB -0.374 40.468 40.800 0.071 0.000 0.959 1319 D HN 0.212 nan 8.370 nan 0.000 0.452 1320 L N 0.848 122.107 121.223 0.059 0.000 2.012 1320 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 1320 L C 2.400 179.296 176.870 0.044 0.000 1.073 1320 L CA 1.396 56.258 54.840 0.038 0.000 0.748 1320 L CB -0.475 41.599 42.059 0.025 0.000 0.891 1320 L HN 0.088 nan 8.230 nan 0.000 0.431 1321 T N -0.431 114.163 114.554 0.068 0.000 2.674 1321 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 1321 T C 1.533 176.306 174.700 0.122 0.000 1.039 1321 T CA 1.695 63.842 62.100 0.078 0.000 1.150 1321 T CB -0.414 68.503 68.868 0.082 0.000 0.864 1321 T HN 0.271 nan 8.240 nan 0.000 0.427 1322 F N 1.950 121.899 119.950 -0.000 0.000 2.134 1322 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 1322 F C 2.475 178.275 175.800 -0.000 0.000 1.097 1322 F CA 1.196 59.196 58.000 -0.000 0.000 1.264 1322 F CB -1.008 37.992 39.000 -0.000 0.000 1.001 1322 F HN 0.066 nan 8.300 nan 0.000 0.479 1323 T N 0.424 114.897 114.554 -0.135 0.000 2.788 1323 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 1323 T C 2.012 176.592 174.700 -0.199 0.000 1.044 1323 T CA 1.604 63.565 62.100 -0.232 0.000 1.139 1323 T CB -0.198 68.622 68.868 -0.079 0.000 0.867 1323 T HN 0.225 nan 8.240 nan 0.000 0.454 1324 K N 0.535 120.870 120.400 -0.107 0.000 2.148 1324 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 1324 K C 2.348 178.889 176.600 -0.099 0.000 1.050 1324 K CA 0.917 57.156 56.287 -0.079 0.000 0.942 1324 K CB -0.058 32.423 32.500 -0.033 0.000 0.724 1324 K HN 0.038 nan 8.250 nan 0.000 0.446 1325 K N 0.911 121.238 120.400 -0.121 0.000 2.097 1325 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 1325 K C 1.774 178.266 176.600 -0.179 0.000 1.050 1325 K CA 1.298 57.523 56.287 -0.103 0.000 0.938 1325 K CB -0.303 32.186 32.500 -0.017 0.000 0.718 1325 K HN 0.105 nan 8.250 nan 0.000 0.442 1326 C N 0.058 119.150 119.300 -0.348 0.000 2.440 1326 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 1326 C C 2.417 177.303 174.990 -0.173 0.000 1.295 1326 C CA 0.325 59.154 59.018 -0.316 0.000 1.738 1326 C CB -0.878 26.585 27.740 -0.462 0.000 1.987 1326 C HN 0.544 nan 8.230 nan 0.000 0.492 1327 L N 1.711 122.845 121.223 -0.149 0.000 2.056 1327 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 1327 L C 2.552 179.382 176.870 -0.068 0.000 1.078 1327 L CA 2.142 56.926 54.840 -0.092 0.000 0.749 1327 L CB -0.970 41.044 42.059 -0.076 0.000 0.901 1327 L HN 0.433 nan 8.230 nan 0.000 0.433 1328 E N -0.612 119.549 120.200 -0.065 0.000 2.085 1328 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 1328 E C 2.039 178.617 176.600 -0.038 0.000 0.994 1328 E CA 1.425 57.800 56.400 -0.042 0.000 0.801 1328 E CB -0.398 29.282 29.700 -0.034 0.000 0.743 1328 E HN 0.672 nan 8.360 nan 0.000 0.453 1329 N N 0.622 119.293 118.700 -0.048 0.000 2.069 1329 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 1329 N C 1.810 177.300 175.510 -0.033 0.000 1.031 1329 N CA 1.766 54.794 53.050 -0.036 0.000 0.852 1329 N CB -0.239 38.222 38.487 -0.044 0.000 1.018 1329 N HN 0.249 nan 8.380 nan 0.000 0.423 1330 A N 1.699 124.493 122.820 -0.044 0.000 1.898 1330 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 1330 A C 2.300 179.868 177.584 -0.027 0.000 1.181 1330 A CA 0.940 52.956 52.037 -0.035 0.000 0.620 1330 A CB -0.463 18.511 19.000 -0.042 0.000 0.819 1330 A HN 0.377 nan 8.150 nan 0.000 0.442 1331 R N -0.196 120.287 120.500 -0.028 0.000 2.152 1331 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 1331 R C 2.336 178.627 176.300 -0.016 0.000 1.117 1331 R CA 1.397 57.485 56.100 -0.021 0.000 0.981 1331 R CB -0.380 29.907 30.300 -0.021 0.000 0.870 1331 R HN 0.496 nan 8.270 nan 0.000 0.451 1332 S N 1.070 116.760 115.700 -0.016 0.000 2.357 1332 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 1332 S C 1.884 176.478 174.600 -0.010 0.000 1.031 1332 S CA 0.930 59.123 58.200 -0.011 0.000 0.982 1332 S CB -0.019 63.175 63.200 -0.010 0.000 0.853 1332 S HN 0.352 nan 8.310 nan 0.000 0.458 1333 Q N 0.581 120.374 119.800 -0.011 0.000 2.061 1333 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 1333 Q C 2.159 178.153 176.000 -0.009 0.000 0.984 1333 Q CA 1.414 57.212 55.803 -0.009 0.000 0.846 1333 Q CB -0.427 28.305 28.738 -0.010 0.000 0.902 1333 Q HN 0.507 nan 8.270 nan 0.000 0.421 1334 I N 0.170 120.733 120.570 -0.011 0.000 2.151 1334 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 1334 I C 2.660 178.773 176.117 -0.008 0.000 1.080 1334 I CA 1.147 62.441 61.300 -0.010 0.000 1.339 1334 I CB -0.408 37.585 38.000 -0.011 0.000 1.039 1334 I HN 0.207 nan 8.210 nan 0.000 0.409 1335 S N 0.398 116.093 115.700 -0.008 0.000 2.351 1335 S HA -0.245 4.225 4.470 -0.000 0.000 0.220 1335 S C 1.872 176.469 174.600 -0.005 0.000 1.035 1335 S CA 1.904 60.100 58.200 -0.006 0.000 1.031 1335 S CB -0.243 62.953 63.200 -0.006 0.000 0.928 1335 S HN 0.429 nan 8.310 nan 0.000 0.433 1336 E N 0.487 120.684 120.200 -0.005 0.000 2.021 1336 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 1336 E C 2.293 178.891 176.600 -0.003 0.000 1.015 1336 E CA 1.549 57.947 56.400 -0.004 0.000 0.824 1336 E CB -0.204 29.494 29.700 -0.003 0.000 0.762 1336 E HN 0.275 nan 8.360 nan 0.000 0.454 1337 K N 0.953 121.351 120.400 -0.004 0.000 2.034 1337 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 1337 K C 1.793 178.391 176.600 -0.004 0.000 1.051 1337 K CA 1.848 58.133 56.287 -0.004 0.000 0.931 1337 K CB -0.387 32.110 32.500 -0.004 0.000 0.715 1337 K HN 0.060 nan 8.250 nan 0.000 0.446 1338 D N -0.489 119.909 120.400 -0.004 0.000 2.190 1338 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 1338 D C 1.611 177.909 176.300 -0.003 0.000 0.992 1338 D CA 1.343 55.340 54.000 -0.004 0.000 0.854 1338 D CB -0.183 40.614 40.800 -0.004 0.000 0.936 1338 D HN 0.299 nan 8.370 nan 0.000 0.462 1339 A N 0.915 123.733 122.820 -0.003 0.000 1.841 1339 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 1339 A C 2.374 179.957 177.584 -0.002 0.000 1.195 1339 A CA 2.923 54.959 52.037 -0.002 0.000 0.611 1339 A CB -1.081 17.918 19.000 -0.002 0.000 0.835 1339 A HN 0.269 nan 8.150 nan 0.000 0.443 1340 K N 0.122 120.521 120.400 -0.002 0.000 2.059 1340 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 1340 K C 2.035 178.634 176.600 -0.002 0.000 1.050 1340 K CA 1.901 58.187 56.287 -0.002 0.000 0.927 1340 K CB -1.317 31.182 32.500 -0.002 0.000 0.714 1340 K HN 0.681 nan 8.250 nan 0.000 0.447 1341 I N 0.387 120.956 120.570 -0.002 0.000 2.286 1341 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 1341 I C 1.778 177.894 176.117 -0.002 0.000 1.115 1341 I CA 1.557 62.855 61.300 -0.002 0.000 1.392 1341 I CB -0.072 37.926 38.000 -0.002 0.000 1.065 1341 I HN 0.391 nan 8.210 nan 0.000 0.418 1342 N N 1.269 119.968 118.700 -0.002 0.000 2.188 1342 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 1342 N C 1.712 177.221 175.510 -0.001 0.000 1.018 1342 N CA 1.099 54.148 53.050 -0.002 0.000 0.858 1342 N CB -0.157 38.329 38.487 -0.002 0.000 0.989 1342 N HN 0.455 nan 8.380 nan 0.000 0.426 1343 K N 0.838 121.238 120.400 -0.001 0.000 2.002 1343 K HA 0.024 4.344 4.320 -0.000 0.000 0.209 1343 K C 1.197 177.797 176.600 -0.001 0.000 1.048 1343 K CA 0.716 57.002 56.287 -0.001 0.000 0.930 1343 K CB -0.170 32.329 32.500 -0.001 0.000 0.714 1343 K HN 0.149 nan 8.250 nan 0.000 0.438 1344 L N 1.508 122.730 121.223 -0.001 0.000 2.933 1344 L HA 0.030 4.370 4.340 -0.000 0.000 0.258 1344 L C 0.787 177.656 176.870 -0.001 0.000 1.253 1344 L CA 0.095 54.935 54.840 -0.001 0.000 1.096 1344 L CB -0.287 41.772 42.059 -0.001 0.000 1.432 1344 L HN 0.249 nan 8.230 nan 0.000 0.418 1345 M N -0.780 118.819 119.600 -0.001 0.000 2.410 1345 M HA 0.177 4.657 4.480 -0.000 0.000 0.376 1345 M C 0.386 176.686 176.300 -0.001 0.000 1.051 1345 M CA 0.369 55.668 55.300 -0.001 0.000 0.949 1345 M CB 0.585 33.184 32.600 -0.001 0.000 1.577 1345 M HN 0.218 nan 8.290 nan 0.000 0.560 1346 E N 0.443 120.643 120.200 -0.001 0.000 2.921 1346 E HA 0.343 4.693 4.350 -0.000 0.000 0.203 1346 E C 0.276 176.875 176.600 -0.001 0.000 0.975 1346 E CA -0.042 56.358 56.400 -0.001 0.000 1.225 1346 E CB 0.927 30.627 29.700 -0.001 0.000 1.048 1346 E HN 0.300 nan 8.360 nan 0.000 0.477 1347 K N 0.000 120.400 120.400 -0.001 0.000 2.780 1347 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1347 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 1347 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 1347 K HN 0.000 nan 8.250 nan 0.000 0.543