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_A DATA FIRST_RESID 1272 DATA SEQUENCE SFVDIVLSKA ASALDEKEKQ LAVANEIIRS LSDEVMRNEI RITSLQGDLT DATA SEQUENCE FTKKCLENAR SQISEKDAKI NKLME 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 0.000 174.667 174.600 0.111 0.000 0.000 1272 S CA 0.000 58.246 58.200 0.078 0.000 0.000 1272 S CB 0.000 63.226 63.200 0.044 0.000 0.000 1273 F N 5.157 125.107 119.950 0.000 0.000 2.120 1273 F HA -0.076 4.451 4.527 0.000 0.000 0.300 1273 F C 1.954 177.754 175.800 0.000 0.000 1.095 1273 F CA 2.590 60.590 58.000 0.000 0.000 1.249 1273 F CB -0.496 38.504 39.000 0.000 0.000 0.995 1273 F HN 0.504 nan 8.300 nan 0.000 0.480 1274 V N 0.232 120.099 119.914 -0.078 0.000 2.469 1274 V HA -0.302 3.818 4.120 0.000 0.000 0.251 1274 V C 2.090 178.085 176.094 -0.165 0.000 1.064 1274 V CA 2.196 64.397 62.300 -0.165 0.000 1.066 1274 V CB -0.707 31.093 31.823 -0.039 0.000 0.667 1274 V HN 0.276 nan 8.190 nan 0.000 0.461 1275 D N -0.322 120.021 120.400 -0.094 0.000 2.178 1275 D HA -0.082 4.558 4.640 0.000 0.000 0.202 1275 D C 1.955 178.194 176.300 -0.102 0.000 0.974 1275 D CA 0.997 54.954 54.000 -0.072 0.000 0.841 1275 D CB -0.065 40.719 40.800 -0.027 0.000 0.953 1275 D HN 0.355 nan 8.370 nan 0.000 0.478 1276 I N 0.330 120.818 120.570 -0.138 0.000 2.202 1276 I HA -0.203 3.967 4.170 0.000 0.000 0.242 1276 I C 2.460 178.449 176.117 -0.213 0.000 1.091 1276 I CA 0.657 61.875 61.300 -0.138 0.000 1.368 1276 I CB -0.477 37.477 38.000 -0.078 0.000 1.058 1276 I HN -0.132 nan 8.210 nan 0.000 0.410 1277 V N 0.337 120.017 119.914 -0.389 0.000 2.287 1277 V HA -0.280 3.840 4.120 0.000 0.000 0.248 1277 V C 2.439 178.425 176.094 -0.181 0.000 1.053 1277 V CA 1.710 63.810 62.300 -0.333 0.000 1.027 1277 V CB -0.736 30.814 31.823 -0.454 0.000 0.646 1277 V HN 0.356 nan 8.190 nan 0.000 0.447 1278 L N -0.311 120.819 121.223 -0.155 0.000 2.083 1278 L HA -0.156 4.184 4.340 0.000 0.000 0.209 1278 L C 2.680 179.507 176.870 -0.072 0.000 1.083 1278 L CA 1.579 56.362 54.840 -0.095 0.000 0.752 1278 L CB -0.571 41.442 42.059 -0.078 0.000 0.899 1278 L HN 0.310 nan 8.230 nan 0.000 0.433 1279 S N -0.336 115.320 115.700 -0.073 0.000 2.356 1279 S HA -0.196 4.275 4.470 0.000 0.000 0.223 1279 S C 1.962 176.535 174.600 -0.046 0.000 1.032 1279 S CA 1.322 59.492 58.200 -0.050 0.000 1.005 1279 S CB -0.039 63.135 63.200 -0.043 0.000 0.867 1279 S HN 0.215 nan 8.310 nan 0.000 0.449 1280 K N 1.633 121.998 120.400 -0.059 0.000 2.032 1280 K HA 0.002 4.322 4.320 0.000 0.000 0.209 1280 K C 2.130 178.707 176.600 -0.039 0.000 1.048 1280 K CA 1.343 57.602 56.287 -0.046 0.000 0.927 1280 K CB -0.595 31.872 32.500 -0.056 0.000 0.712 1280 K HN 0.314 nan 8.250 nan 0.000 0.441 1281 A N 0.565 123.355 122.820 -0.049 0.000 1.877 1281 A HA -0.128 4.192 4.320 0.000 0.000 0.216 1281 A C 2.341 179.907 177.584 -0.030 0.000 1.186 1281 A CA 2.083 54.097 52.037 -0.039 0.000 0.620 1281 A CB -1.066 17.906 19.000 -0.045 0.000 0.822 1281 A HN 0.342 nan 8.150 nan 0.000 0.443 1282 A N -0.563 122.239 122.820 -0.031 0.000 1.883 1282 A HA -0.117 4.203 4.320 0.000 0.000 0.217 1282 A C 2.455 180.028 177.584 -0.019 0.000 1.186 1282 A CA 2.219 54.242 52.037 -0.023 0.000 0.624 1282 A CB -0.999 17.987 19.000 -0.023 0.000 0.822 1282 A HN 0.459 nan 8.150 nan 0.000 0.444 1283 S N -0.269 115.419 115.700 -0.019 0.000 2.370 1283 S HA -0.080 4.391 4.470 0.000 0.000 0.226 1283 S C 2.297 176.889 174.600 -0.012 0.000 1.033 1283 S CA 1.250 59.441 58.200 -0.014 0.000 1.011 1283 S CB -0.496 62.696 63.200 -0.014 0.000 0.852 1283 S HN 0.819 nan 8.310 nan 0.000 0.457 1284 A N 1.311 124.123 122.820 -0.014 0.000 1.877 1284 A HA -0.076 4.244 4.320 0.000 0.000 0.216 1284 A C 2.123 179.701 177.584 -0.010 0.000 1.186 1284 A CA 1.497 53.527 52.037 -0.012 0.000 0.620 1284 A CB -0.772 18.220 19.000 -0.013 0.000 0.822 1284 A HN 0.426 nan 8.150 nan 0.000 0.443 1285 L N 0.432 121.648 121.223 -0.012 0.000 2.046 1285 L HA -0.175 4.165 4.340 0.000 0.000 0.208 1285 L C 1.979 178.844 176.870 -0.008 0.000 1.077 1285 L CA 2.837 57.671 54.840 -0.010 0.000 0.747 1285 L CB -0.709 41.343 42.059 -0.012 0.000 0.896 1285 L HN 0.555 nan 8.230 nan 0.000 0.432 1286 D N -0.956 119.438 120.400 -0.009 0.000 2.097 1286 D HA -0.251 4.389 4.640 0.000 0.000 0.195 1286 D C 2.015 178.312 176.300 -0.006 0.000 0.989 1286 D CA 1.563 55.559 54.000 -0.007 0.000 0.827 1286 D CB 0.023 40.818 40.800 -0.008 0.000 0.966 1286 D HN 0.453 nan 8.370 nan 0.000 0.456 1287 E N -0.370 119.827 120.200 -0.006 0.000 2.051 1287 E HA -0.188 4.162 4.350 0.000 0.000 0.192 1287 E C 1.862 178.459 176.600 -0.004 0.000 0.991 1287 E CA 1.092 57.489 56.400 -0.004 0.000 0.799 1287 E CB -0.031 29.666 29.700 -0.004 0.000 0.748 1287 E HN 0.040 nan 8.360 nan 0.000 0.449 1288 K N 0.741 121.138 120.400 -0.005 0.000 2.097 1288 K HA -0.178 4.142 4.320 0.000 0.000 0.206 1288 K C 1.871 178.469 176.600 -0.004 0.000 1.049 1288 K CA 1.388 57.673 56.287 -0.004 0.000 0.933 1288 K CB -0.105 32.393 32.500 -0.005 0.000 0.717 1288 K HN -0.036 nan 8.250 nan 0.000 0.442 1289 E N 0.568 120.766 120.200 -0.004 0.000 2.077 1289 E HA -0.140 4.210 4.350 0.000 0.000 0.193 1289 E C 1.542 178.140 176.600 -0.003 0.000 0.989 1289 E CA 1.665 58.062 56.400 -0.004 0.000 0.800 1289 E CB 0.050 29.747 29.700 -0.005 0.000 0.746 1289 E HN 0.268 nan 8.360 nan 0.000 0.452 1290 K N -0.151 120.247 120.400 -0.003 0.000 2.026 1290 K HA -0.159 4.161 4.320 0.000 0.000 0.208 1290 K C 2.387 178.986 176.600 -0.002 0.000 1.048 1290 K CA 1.595 57.881 56.287 -0.003 0.000 0.929 1290 K CB -0.133 32.366 32.500 -0.003 0.000 0.713 1290 K HN 0.191 nan 8.250 nan 0.000 0.439 1291 Q N 0.599 120.398 119.800 -0.002 0.000 2.096 1291 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 1291 Q C 2.126 178.125 176.000 -0.002 0.000 0.982 1291 Q CA 1.106 56.908 55.803 -0.002 0.000 0.850 1291 Q CB -0.159 28.578 28.738 -0.002 0.000 0.901 1291 Q HN 0.309 nan 8.270 nan 0.000 0.422 1292 L N 0.318 121.540 121.223 -0.002 0.000 2.083 1292 L HA -0.156 4.184 4.340 0.000 0.000 0.209 1292 L C 2.121 178.990 176.870 -0.002 0.000 1.083 1292 L CA 1.690 56.529 54.840 -0.002 0.000 0.752 1292 L CB -0.719 41.338 42.059 -0.002 0.000 0.899 1292 L HN 0.207 nan 8.230 nan 0.000 0.433 1293 A N -0.662 122.157 122.820 -0.002 0.000 1.898 1293 A HA -0.131 4.189 4.320 0.000 0.000 0.216 1293 A C 2.266 179.850 177.584 -0.001 0.000 1.181 1293 A CA 1.608 53.644 52.037 -0.002 0.000 0.620 1293 A CB -0.792 18.207 19.000 -0.002 0.000 0.819 1293 A HN 0.291 nan 8.150 nan 0.000 0.442 1294 V N 0.037 119.950 119.914 -0.001 0.000 2.287 1294 V HA -0.292 3.828 4.120 0.000 0.000 0.248 1294 V C 3.087 179.181 176.094 -0.001 0.000 1.053 1294 V CA 2.061 64.360 62.300 -0.001 0.000 1.027 1294 V CB -1.249 30.574 31.823 -0.001 0.000 0.646 1294 V HN 0.623 nan 8.190 nan 0.000 0.447 1295 A N 0.333 123.152 122.820 -0.001 0.000 1.883 1295 A HA -0.264 4.056 4.320 0.000 0.000 0.217 1295 A C 2.039 179.623 177.584 -0.001 0.000 1.186 1295 A CA 2.185 54.222 52.037 -0.001 0.000 0.624 1295 A CB -0.717 18.283 19.000 -0.001 0.000 0.822 1295 A HN 0.611 nan 8.150 nan 0.000 0.444 1296 N N -0.330 118.370 118.700 -0.001 0.000 2.309 1296 N HA -0.108 4.632 4.740 0.000 0.000 0.182 1296 N C 1.587 177.096 175.510 -0.001 0.000 1.018 1296 N CA 1.002 54.052 53.050 -0.001 0.000 0.876 1296 N CB -0.255 38.231 38.487 -0.001 0.000 0.972 1296 N HN 0.464 nan 8.380 nan 0.000 0.434 1297 E N 1.193 121.392 120.200 -0.001 0.000 2.047 1297 E HA -0.026 4.324 4.350 0.000 0.000 0.191 1297 E C 2.175 178.775 176.600 -0.000 0.000 0.987 1297 E CA 0.386 56.785 56.400 -0.001 0.000 0.799 1297 E CB -0.168 29.532 29.700 -0.001 0.000 0.752 1297 E HN 0.373 nan 8.360 nan 0.000 0.449 1298 I N 0.943 121.512 120.570 -0.000 0.000 2.163 1298 I HA -0.291 3.879 4.170 0.000 0.000 0.243 1298 I C 2.458 178.575 176.117 -0.000 0.000 1.085 1298 I CA 0.952 62.251 61.300 -0.000 0.000 1.347 1298 I CB -0.311 37.689 38.000 -0.000 0.000 1.044 1298 I HN 0.075 nan 8.210 nan 0.000 0.408 1299 I N 0.256 120.826 120.570 -0.000 0.000 2.264 1299 I HA -0.321 3.849 4.170 0.000 0.000 0.248 1299 I C 2.730 178.846 176.117 -0.000 0.000 1.111 1299 I CA 1.340 62.640 61.300 -0.000 0.000 1.382 1299 I CB -0.371 37.629 38.000 -0.000 0.000 1.060 1299 I HN 0.187 nan 8.210 nan 0.000 0.418 1300 R N 0.831 121.331 120.500 -0.000 0.000 2.066 1300 R HA -0.143 4.197 4.340 0.000 0.000 0.232 1300 R C 2.693 178.992 176.300 -0.000 0.000 1.131 1300 R CA 1.867 57.966 56.100 -0.000 0.000 0.955 1300 R CB -0.280 30.020 30.300 -0.001 0.000 0.851 1300 R HN 0.477 nan 8.270 nan 0.000 0.432 1301 S N 0.195 115.895 115.700 -0.000 0.000 2.356 1301 S HA -0.136 4.334 4.470 0.000 0.000 0.223 1301 S C 1.883 176.483 174.600 0.000 0.000 1.032 1301 S CA 0.994 59.194 58.200 0.000 0.000 1.005 1301 S CB -0.480 62.720 63.200 0.000 0.000 0.867 1301 S HN 0.116 nan 8.310 nan 0.000 0.449 1302 L N 2.122 123.345 121.223 0.000 0.000 2.079 1302 L HA 0.017 4.357 4.340 0.000 0.000 0.210 1302 L C 2.863 179.733 176.870 0.000 0.000 1.081 1302 L CA 1.475 56.315 54.840 0.000 0.000 0.752 1302 L CB -1.379 40.680 42.059 0.000 0.000 0.896 1302 L HN 0.337 nan 8.230 nan 0.000 0.433 1303 S N -0.815 114.885 115.700 0.000 0.000 2.402 1303 S HA -0.149 4.321 4.470 0.000 0.000 0.229 1303 S C 1.518 176.118 174.600 0.000 0.000 1.021 1303 S CA 1.078 59.278 58.200 0.000 0.000 0.974 1303 S CB -0.186 63.014 63.200 -0.000 0.000 0.800 1303 S HN 0.484 nan 8.310 nan 0.000 0.484 1304 D N 0.996 121.396 120.400 0.000 0.000 2.123 1304 D HA -0.049 4.591 4.640 0.000 0.000 0.200 1304 D C 1.931 178.232 176.300 0.001 0.000 0.976 1304 D CA 0.708 54.709 54.000 0.000 0.000 0.831 1304 D CB -0.331 40.469 40.800 0.000 0.000 0.974 1304 D HN 0.451 nan 8.370 nan 0.000 0.469 1305 E N 0.452 120.653 120.200 0.001 0.000 2.085 1305 E HA -0.140 4.210 4.350 0.000 0.000 0.194 1305 E C 2.100 178.700 176.600 0.001 0.000 0.994 1305 E CA 0.667 57.068 56.400 0.001 0.000 0.801 1305 E CB 0.199 29.900 29.700 0.001 0.000 0.743 1305 E HN -0.019 nan 8.360 nan 0.000 0.453 1306 V N 0.867 120.782 119.914 0.001 0.000 2.407 1306 V HA -0.294 3.826 4.120 0.000 0.000 0.248 1306 V C 2.358 178.453 176.094 0.001 0.000 1.055 1306 V CA 1.703 64.004 62.300 0.001 0.000 1.049 1306 V CB -0.359 31.465 31.823 0.001 0.000 0.662 1306 V HN 0.387 nan 8.190 nan 0.000 0.455 1307 M N -0.917 118.684 119.600 0.001 0.000 2.086 1307 M HA -0.197 4.284 4.480 0.000 0.000 0.261 1307 M C 2.475 178.775 176.300 0.001 0.000 1.067 1307 M CA 1.933 57.234 55.300 0.001 0.000 1.116 1307 M CB -0.350 32.250 32.600 0.000 0.000 1.348 1307 M HN 0.242 nan 8.290 nan 0.000 0.407 1308 R N -0.195 120.305 120.500 0.001 0.000 2.075 1308 R HA -0.074 4.266 4.340 0.000 0.000 0.232 1308 R C 1.813 178.115 176.300 0.002 0.000 1.126 1308 R CA 1.534 57.635 56.100 0.001 0.000 0.963 1308 R CB -0.726 29.575 30.300 0.001 0.000 0.858 1308 R HN 0.566 nan 8.270 nan 0.000 0.435 1309 N N 0.891 119.593 118.700 0.002 0.000 2.037 1309 N HA -0.230 4.510 4.740 0.000 0.000 0.196 1309 N C 1.621 177.133 175.510 0.003 0.000 1.034 1309 N CA 1.497 54.548 53.050 0.003 0.000 0.861 1309 N CB -0.104 38.385 38.487 0.002 0.000 1.039 1309 N HN 0.339 nan 8.380 nan 0.000 0.427 1310 E N 0.211 120.412 120.200 0.003 0.000 2.160 1310 E HA -0.164 4.186 4.350 0.000 0.000 0.195 1310 E C 1.887 178.489 176.600 0.003 0.000 0.991 1310 E CA 0.605 57.007 56.400 0.003 0.000 0.810 1310 E CB 0.086 29.787 29.700 0.002 0.000 0.742 1310 E HN 0.379 nan 8.360 nan 0.000 0.466 1311 I N 0.712 121.284 120.570 0.003 0.000 2.163 1311 I HA -0.229 3.941 4.170 0.000 0.000 0.240 1311 I C 2.560 178.679 176.117 0.004 0.000 1.081 1311 I CA 1.280 62.582 61.300 0.002 0.000 1.353 1311 I CB -0.967 37.034 38.000 0.002 0.000 1.054 1311 I HN 0.056 nan 8.210 nan 0.000 0.407 1312 R N 1.148 121.650 120.500 0.004 0.000 2.105 1312 R HA -0.144 4.196 4.340 0.000 0.000 0.239 1312 R C 2.288 178.593 176.300 0.007 0.000 1.135 1312 R CA 1.414 57.517 56.100 0.006 0.000 0.967 1312 R CB -0.272 30.032 30.300 0.005 0.000 0.861 1312 R HN 0.304 nan 8.270 nan 0.000 0.442 1313 I N -0.294 120.280 120.570 0.007 0.000 2.252 1313 I HA -0.241 3.929 4.170 0.000 0.000 0.245 1313 I C 1.974 178.096 176.117 0.009 0.000 1.102 1313 I CA 1.504 62.808 61.300 0.008 0.000 1.385 1313 I CB -0.306 37.698 38.000 0.006 0.000 1.064 1313 I HN 0.259 nan 8.210 nan 0.000 0.414 1314 T N -0.466 114.093 114.554 0.008 0.000 2.777 1314 T HA -0.177 4.173 4.350 0.000 0.000 0.266 1314 T C 2.127 176.833 174.700 0.011 0.000 1.040 1314 T CA 1.765 63.871 62.100 0.009 0.000 1.141 1314 T CB -0.154 68.717 68.868 0.006 0.000 0.868 1314 T HN 0.299 nan 8.240 nan 0.000 0.444 1315 S N 0.726 116.432 115.700 0.010 0.000 2.359 1315 S HA -0.039 4.431 4.470 0.000 0.000 0.224 1315 S C 2.023 176.635 174.600 0.020 0.000 1.035 1315 S CA 1.037 59.244 58.200 0.012 0.000 1.018 1315 S CB -0.502 62.704 63.200 0.010 0.000 0.876 1315 S HN 0.427 nan 8.310 nan 0.000 0.448 1316 L N 0.668 121.902 121.223 0.018 0.000 2.131 1316 L HA -0.128 4.212 4.340 0.000 0.000 0.210 1316 L C 2.833 179.719 176.870 0.026 0.000 1.092 1316 L CA 1.350 56.203 54.840 0.022 0.000 0.759 1316 L CB -0.470 41.599 42.059 0.016 0.000 0.903 1316 L HN 0.426 nan 8.230 nan 0.000 0.435 1317 Q N -0.576 119.237 119.800 0.023 0.000 2.119 1317 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 1317 Q C 2.277 178.300 176.000 0.038 0.000 0.972 1317 Q CA 1.324 57.142 55.803 0.026 0.000 0.847 1317 Q CB -0.267 28.482 28.738 0.020 0.000 0.903 1317 Q HN 0.583 nan 8.270 nan 0.000 0.433 1318 G N 0.987 109.810 108.800 0.038 0.000 2.433 1318 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 1318 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 1318 G C 0.941 175.895 174.900 0.090 0.000 1.186 1318 G CA 1.030 46.161 45.100 0.051 0.000 0.779 1318 G HN 0.242 nan 8.290 nan 0.000 0.543 1319 D N 0.379 120.828 120.400 0.080 0.000 2.104 1319 D HA -0.101 4.539 4.640 0.000 0.000 0.194 1319 D C 2.479 178.837 176.300 0.097 0.000 0.994 1319 D CA 0.348 54.412 54.000 0.108 0.000 0.830 1319 D CB -0.354 40.488 40.800 0.071 0.000 0.959 1319 D HN 0.147 nan 8.370 nan 0.000 0.452 1320 L N 0.978 122.237 121.223 0.059 0.000 1.990 1320 L HA -0.209 4.131 4.340 0.000 0.000 0.213 1320 L C 2.342 179.238 176.870 0.043 0.000 1.072 1320 L CA 1.641 56.503 54.840 0.037 0.000 0.755 1320 L CB -0.765 41.309 42.059 0.026 0.000 0.889 1320 L HN 0.094 nan 8.230 nan 0.000 0.432 1321 T N -0.233 114.360 114.554 0.066 0.000 2.684 1321 T HA -0.254 4.096 4.350 0.000 0.000 0.267 1321 T C 1.559 176.335 174.700 0.126 0.000 1.036 1321 T CA 1.772 63.919 62.100 0.078 0.000 1.148 1321 T CB -0.435 68.482 68.868 0.082 0.000 0.863 1321 T HN 0.289 nan 8.240 nan 0.000 0.436 1322 F N 1.983 121.933 119.950 -0.000 0.000 2.146 1322 F HA -0.087 4.440 4.527 0.000 0.000 0.298 1322 F C 2.463 178.263 175.800 -0.000 0.000 1.096 1322 F CA 1.174 59.174 58.000 -0.000 0.000 1.275 1322 F CB -1.044 37.956 39.000 -0.000 0.000 1.008 1322 F HN 0.069 nan 8.300 nan 0.000 0.480 1323 T N 0.532 114.989 114.554 -0.160 0.000 2.746 1323 T HA -0.189 4.161 4.350 0.000 0.000 0.267 1323 T C 2.015 176.593 174.700 -0.203 0.000 1.039 1323 T CA 1.616 63.567 62.100 -0.249 0.000 1.142 1323 T CB -0.216 68.595 68.868 -0.095 0.000 0.866 1323 T HN 0.229 nan 8.240 nan 0.000 0.444 1324 K N 0.632 120.968 120.400 -0.107 0.000 2.097 1324 K HA -0.035 4.285 4.320 0.000 0.000 0.206 1324 K C 2.469 179.012 176.600 -0.096 0.000 1.049 1324 K CA 0.727 56.968 56.287 -0.076 0.000 0.933 1324 K CB -0.012 32.469 32.500 -0.031 0.000 0.717 1324 K HN 0.036 nan 8.250 nan 0.000 0.442 1325 K N 0.762 121.093 120.400 -0.114 0.000 2.057 1325 K HA -0.101 4.219 4.320 0.000 0.000 0.207 1325 K C 2.121 178.621 176.600 -0.166 0.000 1.049 1325 K CA 1.127 57.358 56.287 -0.093 0.000 0.931 1325 K CB -0.467 32.033 32.500 -0.001 0.000 0.714 1325 K HN 0.199 nan 8.250 nan 0.000 0.440 1326 C N 0.665 119.761 119.300 -0.339 0.000 2.425 1326 C HA -0.092 4.368 4.460 0.000 0.000 0.277 1326 C C 2.672 177.563 174.990 -0.166 0.000 1.280 1326 C CA 0.209 59.047 59.018 -0.301 0.000 1.744 1326 C CB -0.868 26.603 27.740 -0.447 0.000 1.989 1326 C HN 0.417 nan 8.230 nan 0.000 0.491 1327 L N 1.746 122.882 121.223 -0.146 0.000 2.093 1327 L HA -0.115 4.225 4.340 0.000 0.000 0.208 1327 L C 2.528 179.359 176.870 -0.065 0.000 1.085 1327 L CA 2.180 56.966 54.840 -0.091 0.000 0.755 1327 L CB -0.958 41.056 42.059 -0.075 0.000 0.904 1327 L HN 0.470 nan 8.230 nan 0.000 0.435 1328 E N -0.710 119.453 120.200 -0.061 0.000 2.077 1328 E HA -0.292 4.058 4.350 0.000 0.000 0.193 1328 E C 2.063 178.642 176.600 -0.034 0.000 0.989 1328 E CA 1.270 57.647 56.400 -0.039 0.000 0.800 1328 E CB -0.423 29.259 29.700 -0.030 0.000 0.746 1328 E HN 0.651 nan 8.360 nan 0.000 0.452 1329 N N 0.737 119.411 118.700 -0.042 0.000 2.104 1329 N HA -0.206 4.534 4.740 0.000 0.000 0.190 1329 N C 1.770 177.263 175.510 -0.029 0.000 1.024 1329 N CA 1.780 54.811 53.050 -0.030 0.000 0.853 1329 N CB -0.238 38.228 38.487 -0.035 0.000 1.008 1329 N HN 0.267 nan 8.380 nan 0.000 0.424 1330 A N 1.484 124.280 122.820 -0.040 0.000 1.930 1330 A HA -0.041 4.279 4.320 0.000 0.000 0.217 1330 A C 2.351 179.920 177.584 -0.025 0.000 1.175 1330 A CA 0.797 52.814 52.037 -0.033 0.000 0.627 1330 A CB -0.403 18.572 19.000 -0.041 0.000 0.815 1330 A HN 0.339 nan 8.150 nan 0.000 0.443 1331 R N -0.212 120.273 120.500 -0.026 0.000 2.096 1331 R HA -0.069 4.271 4.340 0.000 0.000 0.235 1331 R C 2.450 178.742 176.300 -0.014 0.000 1.127 1331 R CA 1.454 57.542 56.100 -0.019 0.000 0.968 1331 R CB -0.435 29.853 30.300 -0.019 0.000 0.861 1331 R HN 0.504 nan 8.270 nan 0.000 0.440 1332 S N 1.230 116.921 115.700 -0.014 0.000 2.356 1332 S HA -0.179 4.291 4.470 0.000 0.000 0.223 1332 S C 1.905 176.500 174.600 -0.008 0.000 1.032 1332 S CA 1.203 59.397 58.200 -0.009 0.000 1.005 1332 S CB -0.129 63.066 63.200 -0.008 0.000 0.867 1332 S HN 0.374 nan 8.310 nan 0.000 0.449 1333 Q N 0.291 120.085 119.800 -0.010 0.000 2.061 1333 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 1333 Q C 2.135 178.130 176.000 -0.008 0.000 0.984 1333 Q CA 1.201 57.000 55.803 -0.008 0.000 0.846 1333 Q CB -0.379 28.354 28.738 -0.009 0.000 0.902 1333 Q HN 0.428 nan 8.270 nan 0.000 0.421 1334 I N 0.674 121.238 120.570 -0.010 0.000 2.151 1334 I HA -0.290 3.880 4.170 0.000 0.000 0.243 1334 I C 2.274 178.387 176.117 -0.007 0.000 1.080 1334 I CA 1.377 62.672 61.300 -0.009 0.000 1.339 1334 I CB -1.460 36.533 38.000 -0.010 0.000 1.039 1334 I HN 0.116 nan 8.210 nan 0.000 0.409 1335 S N 0.556 116.252 115.700 -0.007 0.000 2.365 1335 S HA -0.229 4.241 4.470 0.000 0.000 0.221 1335 S C 1.853 176.450 174.600 -0.004 0.000 1.037 1335 S CA 1.649 59.846 58.200 -0.005 0.000 1.060 1335 S CB -0.353 62.844 63.200 -0.005 0.000 0.974 1335 S HN 0.495 nan 8.310 nan 0.000 0.427 1336 E N 1.062 121.260 120.200 -0.004 0.000 2.048 1336 E HA -0.207 4.143 4.350 0.000 0.000 0.202 1336 E C 2.262 178.860 176.600 -0.003 0.000 1.021 1336 E CA 1.172 57.570 56.400 -0.003 0.000 0.825 1336 E CB -0.153 29.546 29.700 -0.003 0.000 0.756 1336 E HN 0.241 nan 8.360 nan 0.000 0.454 1337 K N 1.017 121.415 120.400 -0.004 0.000 2.015 1337 K HA -0.206 4.114 4.320 0.000 0.000 0.216 1337 K C 1.846 178.444 176.600 -0.003 0.000 1.052 1337 K CA 1.488 57.773 56.287 -0.003 0.000 0.937 1337 K CB -0.790 31.708 32.500 -0.004 0.000 0.719 1337 K HN 0.129 nan 8.250 nan 0.000 0.446 1338 D N 0.515 120.912 120.400 -0.004 0.000 2.133 1338 D HA -0.180 4.460 4.640 0.000 0.000 0.192 1338 D C 1.828 178.127 176.300 -0.003 0.000 1.001 1338 D CA 1.900 55.898 54.000 -0.003 0.000 0.844 1338 D CB -0.245 40.553 40.800 -0.004 0.000 0.944 1338 D HN 0.285 nan 8.370 nan 0.000 0.447 1339 A N 0.730 123.548 122.820 -0.003 0.000 1.858 1339 A HA -0.149 4.171 4.320 0.000 0.000 0.216 1339 A C 2.304 179.887 177.584 -0.002 0.000 1.190 1339 A CA 3.066 55.102 52.037 -0.002 0.000 0.617 1339 A CB -1.082 17.917 19.000 -0.002 0.000 0.827 1339 A HN 0.314 nan 8.150 nan 0.000 0.443 1340 K N 0.289 120.688 120.400 -0.002 0.000 2.442 1340 K HA -0.030 4.290 4.320 0.000 0.000 0.200 1340 K C 1.670 178.269 176.600 -0.001 0.000 1.045 1340 K CA 1.677 57.963 56.287 -0.001 0.000 0.937 1340 K CB -1.281 31.218 32.500 -0.001 0.000 0.757 1340 K HN 1.058 nan 8.250 nan 0.000 0.474 1341 I N -3.318 117.251 120.570 -0.002 0.000 3.081 1341 I HA 0.049 4.219 4.170 0.000 0.000 0.274 1341 I C 1.555 177.671 176.117 -0.001 0.000 1.178 1341 I CA 0.477 61.776 61.300 -0.002 0.000 1.460 1341 I CB 0.219 38.218 38.000 -0.002 0.000 1.137 1341 I HN 0.064 nan 8.210 nan 0.000 0.443 1342 N N 1.972 120.672 118.700 -0.002 0.000 2.216 1342 N HA -0.150 4.590 4.740 0.000 0.000 0.183 1342 N C 1.531 177.040 175.510 -0.001 0.000 1.017 1342 N CA 1.027 54.077 53.050 -0.001 0.000 0.861 1342 N CB -0.355 38.131 38.487 -0.002 0.000 0.986 1342 N HN 0.413 nan 8.380 nan 0.000 0.428 1343 K N 0.922 121.321 120.400 -0.001 0.000 2.569 1343 K HA 0.081 4.401 4.320 0.000 0.000 0.193 1343 K C 0.185 176.785 176.600 -0.001 0.000 1.026 1343 K CA 0.195 56.481 56.287 -0.001 0.000 1.093 1343 K CB 0.036 32.536 32.500 -0.001 0.000 0.849 1343 K HN 0.201 nan 8.250 nan 0.000 0.509 1344 L N 0.251 121.473 121.223 -0.001 0.000 3.483 1344 L HA 0.194 4.534 4.340 0.000 0.000 0.327 1344 L C 0.861 177.730 176.870 -0.001 0.000 1.318 1344 L CA -0.107 54.733 54.840 -0.001 0.000 0.979 1344 L CB 0.465 42.523 42.059 -0.001 0.000 1.404 1344 L HN 0.072 nan 8.230 nan 0.000 0.615 1345 M N -0.897 118.702 119.600 -0.001 0.000 2.532 1345 M HA 0.221 4.701 4.480 0.000 0.000 0.244 1345 M C 0.702 177.002 176.300 -0.001 0.000 1.390 1345 M CA 0.474 55.773 55.300 -0.001 0.000 1.132 1345 M CB 0.938 33.538 32.600 -0.001 0.000 1.466 1345 M HN 0.160 nan 8.290 nan 0.000 0.550 1346 E N 0.000 120.200 120.200 -0.001 0.000 2.725 1346 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1346 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1346 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 1346 E HN 0.000 nan 8.360 nan 0.000 0.440