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 2pjr_1_G DATA FIRST_RESID 1248 DATA SEQUENCE GDAVMLMTLH AAKGLEFPVV FLIGMEEGIF PHNRSLEDDD EMEEERRLAY DATA SEQUENCE VGITRAEEEL VLTSAQMRTL FGNIQMDPPS RFLNEIPAHL LETAS 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 1248 G HA2 0.000 nan 3.960 nan 0.000 0.244 1248 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1248 G C 0.000 174.919 174.900 0.032 0.000 0.946 1248 G CA 0.000 45.115 45.100 0.025 0.000 0.502 1249 D N 1.341 121.757 120.400 0.027 0.000 2.608 1249 D HA 0.582 5.222 4.640 -0.000 0.000 0.224 1249 D C 0.326 176.643 176.300 0.029 0.000 1.123 1249 D CA 0.667 54.686 54.000 0.031 0.000 1.030 1249 D CB -0.203 40.612 40.800 0.025 0.000 1.093 1249 D HN 0.676 nan 8.370 nan 0.000 0.497 1250 A N 1.896 124.736 122.820 0.034 0.000 2.454 1250 A HA 0.600 4.920 4.320 -0.000 0.000 0.302 1250 A C -0.673 176.928 177.584 0.030 0.000 1.079 1250 A CA -0.808 51.243 52.037 0.025 0.000 0.731 1250 A CB 1.667 20.677 19.000 0.018 0.000 1.299 1250 A HN 0.196 nan 8.150 nan 0.000 0.413 1251 V N 3.463 123.384 119.914 0.013 0.000 2.637 1251 V HA 0.224 4.344 4.120 -0.000 0.000 0.296 1251 V C 0.268 176.347 176.094 -0.025 0.000 1.046 1251 V CA 0.112 62.413 62.300 0.001 0.000 1.066 1251 V CB 0.917 32.734 31.823 -0.010 0.000 0.968 1251 V HN 0.808 nan 8.190 nan 0.000 0.483 1252 M N 6.152 125.712 119.600 -0.067 0.000 2.209 1252 M HA 0.525 5.005 4.480 -0.000 0.000 0.355 1252 M C -1.291 174.916 176.300 -0.155 0.000 1.171 1252 M CA -0.698 54.539 55.300 -0.105 0.000 1.069 1252 M CB 0.992 33.516 32.600 -0.127 0.000 1.622 1252 M HN 0.222 nan 8.290 nan 0.000 0.459 1253 L N 6.032 127.198 121.223 -0.096 0.000 2.325 1253 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 1253 L C -0.104 176.727 176.870 -0.064 0.000 1.004 1253 L CA -0.115 54.673 54.840 -0.086 0.000 0.823 1253 L CB 1.649 43.670 42.059 -0.063 0.000 1.236 1253 L HN 0.962 nan 8.230 nan 0.000 0.415 1254 M N 0.761 120.321 119.600 -0.065 0.000 2.880 1254 M HA 0.553 5.033 4.480 -0.000 0.000 0.269 1254 M C -0.909 175.377 176.300 -0.023 0.000 1.248 1254 M CA -0.599 54.684 55.300 -0.028 0.000 0.821 1254 M CB 2.206 34.806 32.600 -0.001 0.000 1.650 1254 M HN 0.392 nan 8.290 nan 0.000 0.479 1255 T N -0.157 114.398 114.554 0.002 0.000 2.927 1255 T HA 0.536 4.886 4.350 -0.000 0.000 0.281 1255 T C 0.947 175.665 174.700 0.031 0.000 0.998 1255 T CA -0.688 61.417 62.100 0.008 0.000 1.019 1255 T CB 0.830 69.708 68.868 0.017 0.000 1.061 1255 T HN 0.688 nan 8.240 nan 0.000 0.518 1256 L N 1.667 122.898 121.223 0.012 0.000 2.261 1256 L HA -0.075 4.265 4.340 -0.000 0.000 0.216 1256 L C 2.127 178.968 176.870 -0.048 0.000 1.114 1256 L CA 1.317 56.146 54.840 -0.020 0.000 0.777 1256 L CB -0.476 41.523 42.059 -0.100 0.000 0.910 1256 L HN 0.766 nan 8.230 nan 0.000 0.440 1257 H N -1.259 117.795 119.070 -0.025 0.000 2.482 1257 H HA 0.109 4.665 4.556 0.000 0.000 0.286 1257 H C 2.082 177.416 175.328 0.010 0.000 1.017 1257 H CA 0.925 56.970 56.048 -0.006 0.000 1.322 1257 H CB 0.132 29.883 29.762 -0.019 0.000 1.426 1257 H HN 0.269 nan 8.280 nan 0.000 0.546 1258 A N 0.086 122.976 122.820 0.117 0.000 2.238 1258 A HA 0.374 4.694 4.320 -0.000 0.000 0.210 1258 A C 2.080 179.717 177.584 0.088 0.000 1.179 1258 A CA 0.707 52.795 52.037 0.084 0.000 0.827 1258 A CB -0.232 18.808 19.000 0.066 0.000 0.856 1258 A HN 0.380 nan 8.150 nan 0.000 0.488 1259 A N -0.132 122.740 122.820 0.086 0.000 2.178 1259 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 1259 A C 1.258 178.903 177.584 0.101 0.000 1.157 1259 A CA 0.263 52.383 52.037 0.137 0.000 0.780 1259 A CB -0.275 18.799 19.000 0.124 0.000 0.828 1259 A HN 0.411 nan 8.150 nan 0.000 0.476 1260 K N 0.160 120.588 120.400 0.047 0.000 2.484 1260 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 1260 K C 1.088 177.698 176.600 0.017 0.000 1.013 1260 K CA 0.932 57.230 56.287 0.019 0.000 1.029 1260 K CB -0.098 32.404 32.500 0.003 0.000 0.902 1260 K HN 0.722 nan 8.250 nan 0.000 0.481 1261 G N 2.529 111.327 108.800 -0.003 0.000 2.253 1261 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 1261 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 1261 G C -0.270 174.599 174.900 -0.052 0.000 0.998 1261 G CA 0.269 45.357 45.100 -0.020 0.000 0.621 1261 G HN 0.452 nan 8.290 nan 0.000 0.524 1262 L N 0.803 121.997 121.223 -0.048 0.000 2.440 1262 L HA 0.856 5.196 4.340 -0.000 0.000 0.262 1262 L C 0.466 177.179 176.870 -0.262 0.000 1.072 1262 L CA -0.512 54.227 54.840 -0.168 0.000 0.798 1262 L CB 1.131 43.140 42.059 -0.084 0.000 1.307 1262 L HN 0.626 nan 8.230 nan 0.000 0.475 1263 E N -0.795 119.014 120.200 -0.651 0.000 2.381 1263 E HA 0.599 4.949 4.350 -0.000 0.000 0.286 1263 E C -1.853 174.244 176.600 -0.838 0.000 0.960 1263 E CA -0.589 55.511 56.400 -0.499 0.000 0.793 1263 E CB 1.097 30.647 29.700 -0.251 0.000 1.225 1263 E HN 0.149 nan 8.360 nan 0.000 0.420 1264 F N 1.112 121.047 119.950 -0.026 0.000 2.578 1264 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 1264 F C -1.982 173.797 175.800 -0.035 0.000 1.094 1264 F CA -2.480 55.508 58.000 -0.020 0.000 0.923 1264 F CB 1.753 40.749 39.000 -0.007 0.000 1.230 1264 F HN 0.281 nan 8.300 nan 0.000 0.450 1265 P HA -0.136 nan 4.420 nan 0.000 0.214 1265 P C -0.211 177.103 177.300 0.023 0.000 1.163 1265 P CA 1.430 64.559 63.100 0.049 0.000 0.889 1265 P CB 0.170 31.895 31.700 0.042 0.000 0.790 1266 V N -0.369 119.559 119.914 0.023 0.000 2.417 1266 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 1266 V C -0.086 175.934 176.094 -0.124 0.000 1.024 1266 V CA -0.672 61.569 62.300 -0.099 0.000 0.861 1266 V CB 2.196 33.940 31.823 -0.131 0.000 0.985 1266 V HN -0.280 nan 8.190 nan 0.000 0.436 1267 V N 5.200 124.985 119.914 -0.215 0.000 2.540 1267 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 1267 V C -0.961 174.971 176.094 -0.269 0.000 1.035 1267 V CA -0.453 61.751 62.300 -0.159 0.000 0.873 1267 V CB 1.936 33.746 31.823 -0.021 0.000 0.992 1267 V HN 0.707 nan 8.190 nan 0.000 0.428 1268 F N 5.170 125.096 119.950 -0.041 0.000 2.411 1268 F HA 0.580 5.107 4.527 0.000 0.000 0.352 1268 F C 0.028 175.826 175.800 -0.003 0.000 1.123 1268 F CA -0.472 57.517 58.000 -0.020 0.000 1.044 1268 F CB 1.431 40.413 39.000 -0.031 0.000 1.135 1268 F HN 0.156 nan 8.300 nan 0.000 0.461 1269 L N 5.987 127.338 121.223 0.213 0.000 2.294 1269 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 1269 L C -0.279 176.703 176.870 0.187 0.000 1.015 1269 L CA -0.542 54.410 54.840 0.185 0.000 0.831 1269 L CB 0.849 43.026 42.059 0.196 0.000 1.217 1269 L HN 0.577 nan 8.230 nan 0.000 0.420 1270 I N -0.473 120.187 120.570 0.149 0.000 3.023 1270 I HA 0.835 5.005 4.170 -0.000 0.000 0.312 1270 I C 0.825 177.014 176.117 0.121 0.000 1.056 1270 I CA -0.926 60.443 61.300 0.116 0.000 1.033 1270 I CB 1.912 39.945 38.000 0.056 0.000 1.233 1270 I HN 0.622 nan 8.210 nan 0.000 0.462 1271 G N 3.474 112.332 108.800 0.097 0.000 2.324 1271 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.292 1271 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.292 1271 G C -0.021 174.984 174.900 0.175 0.000 1.079 1271 G CA -0.189 44.970 45.100 0.098 0.000 1.026 1271 G HN 0.489 nan 8.290 nan 0.000 0.506 1272 M N 1.423 121.124 119.600 0.168 0.000 3.590 1272 M HA 0.230 4.710 4.480 -0.000 0.000 0.214 1272 M C 0.558 176.914 176.300 0.093 0.000 1.306 1272 M CA 0.304 55.716 55.300 0.187 0.000 1.479 1272 M CB -0.524 32.163 32.600 0.145 0.000 1.083 1272 M HN 0.661 nan 8.290 nan 0.000 0.617 1273 E N -0.074 120.182 120.200 0.093 0.000 2.317 1273 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 1273 E C -0.865 175.744 176.600 0.015 0.000 0.885 1273 E CA -0.803 55.615 56.400 0.031 0.000 0.760 1273 E CB 1.722 31.439 29.700 0.029 0.000 1.227 1273 E HN 0.101 nan 8.360 nan 0.000 0.434 1274 E N 0.603 120.781 120.200 -0.037 0.000 2.480 1274 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 1274 E C 0.824 177.408 176.600 -0.026 0.000 0.984 1274 E CA 1.655 58.022 56.400 -0.056 0.000 0.930 1274 E CB 0.727 30.384 29.700 -0.072 0.000 0.936 1274 E HN 0.939 nan 8.360 nan 0.000 0.466 1275 G N 2.987 111.769 108.800 -0.030 0.000 2.284 1275 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 1275 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 1275 G C 0.885 175.744 174.900 -0.069 0.000 1.009 1275 G CA 0.175 45.234 45.100 -0.068 0.000 0.625 1275 G HN 0.510 nan 8.290 nan 0.000 0.501 1276 I N -0.836 119.763 120.570 0.050 0.000 3.578 1276 I HA 0.418 4.588 4.170 -0.000 0.000 0.238 1276 I C 2.034 178.305 176.117 0.257 0.000 1.080 1276 I CA 0.407 61.788 61.300 0.135 0.000 1.538 1276 I CB -0.271 37.794 38.000 0.109 0.000 1.477 1276 I HN 0.135 nan 8.210 nan 0.000 0.464 1277 F N 3.193 123.206 119.950 0.105 0.000 1.999 1277 F HA 0.074 4.601 4.527 0.000 0.000 0.293 1277 F C -1.486 174.428 175.800 0.190 0.000 1.173 1277 F CA 0.012 58.115 58.000 0.171 0.000 1.162 1277 F CB -1.723 37.387 39.000 0.183 0.000 0.981 1277 F HN -0.124 nan 8.300 nan 0.000 0.479 1278 P HA -0.069 nan 4.420 nan 0.000 0.257 1278 P C -0.571 176.877 177.300 0.246 0.000 1.227 1278 P CA 0.505 63.740 63.100 0.226 0.000 0.981 1278 P CB -0.705 30.829 31.700 -0.277 0.000 1.044 1279 H N 3.324 122.541 119.070 0.246 0.000 2.948 1279 H HA -0.046 4.510 4.556 -0.000 0.000 0.351 1279 H C 1.399 176.793 175.328 0.110 0.000 1.079 1279 H CA 0.925 57.069 56.048 0.159 0.000 1.407 1279 H CB 0.552 30.401 29.762 0.144 0.000 1.373 1279 H HN 0.399 nan 8.280 nan 0.000 0.605 1280 N N 2.342 120.669 118.700 -0.621 0.000 2.184 1280 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 1280 N C 1.470 176.918 175.510 -0.103 0.000 1.011 1280 N CA 0.685 53.528 53.050 -0.346 0.000 0.867 1280 N CB 0.183 38.424 38.487 -0.411 0.000 0.993 1280 N HN 0.500 nan 8.380 nan 0.000 0.433 1281 R N 0.149 120.704 120.500 0.091 0.000 2.148 1281 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 1281 R C 1.918 178.303 176.300 0.140 0.000 1.088 1281 R CA 0.869 57.077 56.100 0.179 0.000 0.985 1281 R CB -0.668 29.808 30.300 0.294 0.000 0.880 1281 R HN 0.324 nan 8.270 nan 0.000 0.451 1282 S N -0.076 115.726 115.700 0.170 0.000 2.631 1282 S HA 0.059 4.529 4.470 -0.000 0.000 0.217 1282 S C 1.467 176.121 174.600 0.090 0.000 0.958 1282 S CA -0.091 58.193 58.200 0.140 0.000 0.920 1282 S CB -0.019 63.297 63.200 0.193 0.000 0.776 1282 S HN -0.004 nan 8.310 nan 0.000 0.517 1283 L N 1.652 122.908 121.223 0.054 0.000 2.478 1283 L HA 0.273 4.613 4.340 -0.000 0.000 0.223 1283 L C 2.270 179.153 176.870 0.022 0.000 1.140 1283 L CA 1.308 56.163 54.840 0.024 0.000 0.842 1283 L CB -0.650 41.406 42.059 -0.004 0.000 0.953 1283 L HN 0.643 nan 8.230 nan 0.000 0.452 1284 E N -1.286 118.932 120.200 0.030 0.000 2.110 1284 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 1284 E C 0.652 177.272 176.600 0.032 0.000 0.944 1284 E CA -0.229 56.186 56.400 0.024 0.000 0.899 1284 E CB 0.024 29.737 29.700 0.021 0.000 0.907 1284 E HN 0.160 nan 8.360 nan 0.000 0.473 1285 D N 0.657 121.082 120.400 0.042 0.000 2.449 1285 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 1285 D C -0.083 176.248 176.300 0.053 0.000 1.149 1285 D CA 0.598 54.625 54.000 0.045 0.000 0.878 1285 D CB 1.002 41.833 40.800 0.052 0.000 1.198 1285 D HN 0.358 nan 8.370 nan 0.000 0.446 1286 D N 1.047 121.475 120.400 0.047 0.000 2.454 1286 D HA -0.032 4.608 4.640 -0.000 0.000 0.214 1286 D C 0.540 176.872 176.300 0.055 0.000 1.088 1286 D CA -0.034 53.997 54.000 0.052 0.000 0.855 1286 D CB 0.021 40.845 40.800 0.040 0.000 1.025 1286 D HN 0.209 nan 8.370 nan 0.000 0.502 1287 D N 0.652 121.080 120.400 0.047 0.000 2.347 1287 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 1287 D C 1.386 177.721 176.300 0.057 0.000 0.985 1287 D CA 0.416 54.442 54.000 0.043 0.000 0.879 1287 D CB 0.404 41.223 40.800 0.032 0.000 0.919 1287 D HN 0.322 nan 8.370 nan 0.000 0.526 1288 E N -0.509 119.734 120.200 0.072 0.000 2.431 1288 E HA 0.034 4.384 4.350 -0.000 0.000 0.200 1288 E C 1.452 178.131 176.600 0.132 0.000 0.995 1288 E CA -0.029 56.428 56.400 0.095 0.000 0.915 1288 E CB 0.340 30.095 29.700 0.090 0.000 0.930 1288 E HN 0.079 nan 8.360 nan 0.000 0.496 1289 M N 0.617 120.294 119.600 0.127 0.000 2.447 1289 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 1289 M C 1.330 177.744 176.300 0.190 0.000 1.095 1289 M CA 1.391 56.794 55.300 0.172 0.000 1.125 1289 M CB 0.325 33.003 32.600 0.130 0.000 1.389 1289 M HN -0.084 nan 8.290 nan 0.000 0.459 1290 E N -0.598 119.671 120.200 0.116 0.000 2.299 1290 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 1290 E C 1.524 178.155 176.600 0.052 0.000 0.998 1290 E CA 0.416 56.856 56.400 0.067 0.000 0.851 1290 E CB 0.068 29.787 29.700 0.031 0.000 0.795 1290 E HN 0.574 nan 8.360 nan 0.000 0.492 1291 E N 0.517 120.770 120.200 0.088 0.000 2.427 1291 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 1291 E C 1.357 178.042 176.600 0.141 0.000 1.028 1291 E CA 0.422 56.876 56.400 0.089 0.000 0.864 1291 E CB 0.375 30.134 29.700 0.099 0.000 0.813 1291 E HN 0.192 nan 8.360 nan 0.000 0.514 1292 E N 0.059 120.390 120.200 0.218 0.000 2.166 1292 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 1292 E C 1.947 178.657 176.600 0.184 0.000 0.967 1292 E CA 0.189 56.827 56.400 0.397 0.000 0.840 1292 E CB -0.007 30.034 29.700 0.570 0.000 0.795 1292 E HN 0.122 nan 8.360 nan 0.000 0.470 1293 R N 1.015 121.462 120.500 -0.089 0.000 2.092 1293 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 1293 R C 2.292 178.391 176.300 -0.337 0.000 1.119 1293 R CA 0.901 56.580 56.100 -0.700 0.000 0.970 1293 R CB 0.120 30.210 30.300 -0.351 0.000 0.864 1293 R HN -0.068 nan 8.270 nan 0.000 0.440 1294 R N 0.259 120.696 120.500 -0.105 0.000 2.070 1294 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 1294 R C 2.289 178.633 176.300 0.073 0.000 1.137 1294 R CA 1.502 57.590 56.100 -0.021 0.000 0.945 1294 R CB -0.446 29.846 30.300 -0.014 0.000 0.845 1294 R HN 0.197 nan 8.270 nan 0.000 0.430 1295 L N -0.273 120.998 121.223 0.081 0.000 1.978 1295 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 1295 L C 2.477 179.487 176.870 0.234 0.000 1.075 1295 L CA 1.662 56.576 54.840 0.123 0.000 0.767 1295 L CB -0.615 41.563 42.059 0.198 0.000 0.890 1295 L HN 0.357 nan 8.230 nan 0.000 0.434 1296 A N -1.125 121.858 122.820 0.273 0.000 1.986 1296 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 1296 A C 2.116 179.701 177.584 0.002 0.000 1.171 1296 A CA 1.920 53.996 52.037 0.065 0.000 0.640 1296 A CB -0.960 17.626 19.000 -0.690 0.000 0.811 1296 A HN 0.599 nan 8.150 nan 0.000 0.451 1297 Y N 0.819 121.037 120.300 -0.138 0.000 2.242 1297 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 1297 Y C 2.393 178.268 175.900 -0.042 0.000 1.137 1297 Y CA 2.056 60.096 58.100 -0.101 0.000 1.181 1297 Y CB -0.292 38.102 38.460 -0.109 0.000 0.989 1297 Y HN 0.220 nan 8.280 nan 0.000 0.527 1298 V N -0.841 119.043 119.914 -0.050 0.000 2.453 1298 V HA 0.010 4.130 4.120 -0.000 0.000 0.247 1298 V C 2.284 178.322 176.094 -0.094 0.000 1.048 1298 V CA 1.962 64.185 62.300 -0.129 0.000 1.049 1298 V CB -1.560 30.250 31.823 -0.021 0.000 0.672 1298 V HN 0.411 nan 8.190 nan 0.000 0.457 1299 G N 0.768 109.566 108.800 -0.004 0.000 2.459 1299 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 1299 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 1299 G C 1.540 176.434 174.900 -0.009 0.000 1.183 1299 G CA 1.523 46.645 45.100 0.037 0.000 0.776 1299 G HN 0.559 nan 8.290 nan 0.000 0.552 1300 I N 1.450 121.993 120.570 -0.046 0.000 2.091 1300 I HA -0.234 3.936 4.170 -0.000 0.000 0.239 1300 I C 3.062 179.109 176.117 -0.117 0.000 1.061 1300 I CA 1.936 63.190 61.300 -0.077 0.000 1.317 1300 I CB -0.822 37.119 38.000 -0.098 0.000 1.031 1300 I HN 0.332 nan 8.210 nan 0.000 0.401 1301 T N -1.188 113.232 114.554 -0.223 0.000 3.139 1301 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 1301 T C 1.625 176.245 174.700 -0.134 0.000 1.164 1301 T CA 0.519 62.477 62.100 -0.237 0.000 1.075 1301 T CB -0.249 68.345 68.868 -0.457 0.000 0.904 1301 T HN 0.195 nan 8.240 nan 0.000 0.540 1302 R N 0.977 121.437 120.500 -0.065 0.000 2.254 1302 R HA 0.463 4.803 4.340 -0.000 0.000 0.195 1302 R C 1.074 177.404 176.300 0.051 0.000 0.957 1302 R CA 0.295 56.405 56.100 0.016 0.000 1.024 1302 R CB -0.508 29.862 30.300 0.117 0.000 0.952 1302 R HN 0.555 nan 8.270 nan 0.000 0.484 1303 A N 1.262 124.088 122.820 0.010 0.000 2.363 1303 A HA 0.228 4.548 4.320 -0.000 0.000 0.270 1303 A C 0.691 178.264 177.584 -0.018 0.000 1.121 1303 A CA -0.334 51.708 52.037 0.008 0.000 0.800 1303 A CB 0.759 19.741 19.000 -0.030 0.000 1.052 1303 A HN 0.173 nan 8.150 nan 0.000 0.493 1304 E N 1.159 121.354 120.200 -0.008 0.000 2.057 1304 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 1304 E C 0.956 177.540 176.600 -0.027 0.000 0.969 1304 E CA 1.399 57.785 56.400 -0.024 0.000 0.812 1304 E CB 0.191 29.879 29.700 -0.021 0.000 0.777 1304 E HN 0.895 nan 8.360 nan 0.000 0.455 1305 E N 0.115 120.299 120.200 -0.026 0.000 2.444 1305 E HA 0.143 4.493 4.350 -0.000 0.000 0.203 1305 E C -0.020 176.553 176.600 -0.044 0.000 0.847 1305 E CA 0.106 56.488 56.400 -0.031 0.000 1.142 1305 E CB 0.714 30.400 29.700 -0.023 0.000 1.125 1305 E HN -0.002 nan 8.360 nan 0.000 0.521 1306 E N 1.284 121.446 120.200 -0.064 0.000 2.224 1306 E HA 0.503 4.853 4.350 -0.000 0.000 0.265 1306 E C -1.534 174.978 176.600 -0.147 0.000 0.878 1306 E CA -0.513 55.829 56.400 -0.096 0.000 0.759 1306 E CB 2.817 32.454 29.700 -0.105 0.000 1.164 1306 E HN -0.043 nan 8.360 nan 0.000 0.414 1307 L N 3.628 124.768 121.223 -0.138 0.000 2.381 1307 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 1307 L C -1.643 175.137 176.870 -0.150 0.000 0.988 1307 L CA -0.849 53.897 54.840 -0.156 0.000 0.824 1307 L CB 1.751 43.756 42.059 -0.090 0.000 1.263 1307 L HN 0.419 nan 8.230 nan 0.000 0.410 1308 V N 6.574 126.365 119.914 -0.206 0.000 2.638 1308 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 1308 V C -1.264 174.852 176.094 0.037 0.000 1.052 1308 V CA -0.456 61.792 62.300 -0.087 0.000 0.885 1308 V CB 1.937 33.708 31.823 -0.087 0.000 0.999 1308 V HN 0.766 nan 8.190 nan 0.000 0.424 1309 L N 5.479 126.746 121.223 0.074 0.000 2.342 1309 L HA 0.970 5.310 4.340 -0.000 0.000 0.271 1309 L C 0.189 177.127 176.870 0.115 0.000 1.008 1309 L CA -0.458 54.450 54.840 0.114 0.000 0.818 1309 L CB 1.988 44.100 42.059 0.089 0.000 1.296 1309 L HN 0.802 nan 8.230 nan 0.000 0.427 1310 T N -1.452 113.176 114.554 0.124 0.000 2.864 1310 T HA 0.884 5.234 4.350 -0.000 0.000 0.289 1310 T C -0.338 174.411 174.700 0.081 0.000 1.082 1310 T CA -0.259 61.896 62.100 0.092 0.000 1.009 1310 T CB 2.002 70.919 68.868 0.083 0.000 1.234 1310 T HN 0.952 nan 8.240 nan 0.000 0.526 1311 S N -0.447 115.287 115.700 0.057 0.000 2.625 1311 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 1311 S C -1.316 173.303 174.600 0.033 0.000 1.161 1311 S CA -0.647 57.583 58.200 0.051 0.000 0.820 1311 S CB 1.153 64.379 63.200 0.044 0.000 1.137 1311 S HN 1.721 nan 8.310 nan 0.000 0.470 1312 A N 0.874 123.710 122.820 0.027 0.000 2.331 1312 A HA 0.604 4.924 4.320 -0.000 0.000 0.320 1312 A C 0.858 178.449 177.584 0.013 0.000 1.138 1312 A CA -0.763 51.284 52.037 0.016 0.000 0.790 1312 A CB 1.107 20.114 19.000 0.011 0.000 1.206 1312 A HN 0.827 nan 8.150 nan 0.000 0.470 1313 Q N 0.873 120.678 119.800 0.009 0.000 2.135 1313 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 1313 Q C 0.599 176.603 176.000 0.006 0.000 0.981 1313 Q CA 1.687 57.494 55.803 0.007 0.000 0.856 1313 Q CB -0.187 28.554 28.738 0.005 0.000 0.902 1313 Q HN 0.858 nan 8.270 nan 0.000 0.425 1314 M N -0.816 118.787 119.600 0.006 0.000 2.421 1314 M HA 0.514 4.994 4.480 -0.000 0.000 0.287 1314 M C -1.745 174.559 176.300 0.005 0.000 1.183 1314 M CA -0.798 54.505 55.300 0.006 0.000 0.916 1314 M CB 2.901 35.504 32.600 0.005 0.000 1.701 1314 M HN -0.049 nan 8.290 nan 0.000 0.470 1315 R N 1.388 121.893 120.500 0.007 0.000 2.604 1315 R HA 0.509 4.849 4.340 -0.000 0.000 0.270 1315 R C -1.832 174.472 176.300 0.007 0.000 1.052 1315 R CA -0.599 55.503 56.100 0.004 0.000 0.902 1315 R CB 1.824 32.126 30.300 0.002 0.000 1.233 1315 R HN 0.717 nan 8.270 nan 0.000 0.455 1316 T N 4.257 118.812 114.554 0.002 0.000 2.743 1316 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 1316 T C -0.117 174.585 174.700 0.002 0.000 0.908 1316 T CA -0.103 62.001 62.100 0.007 0.000 1.092 1316 T CB -0.013 68.856 68.868 0.001 0.000 0.882 1316 T HN 0.245 nan 8.240 nan 0.000 0.531 1317 L N 3.160 124.401 121.223 0.030 0.000 2.319 1317 L HA 0.468 4.808 4.340 -0.000 0.000 0.267 1317 L C 0.113 177.060 176.870 0.128 0.000 1.011 1317 L CA -1.052 53.804 54.840 0.028 0.000 0.818 1317 L CB 1.331 43.429 42.059 0.065 0.000 1.316 1317 L HN 0.638 nan 8.230 nan 0.000 0.432 1318 F N 2.343 122.296 119.950 0.005 0.000 3.054 1318 F HA -0.305 4.222 4.527 -0.000 0.000 0.264 1318 F C 1.098 176.899 175.800 0.002 0.000 0.956 1318 F CA 1.430 59.433 58.000 0.005 0.000 0.882 1318 F CB -1.277 37.727 39.000 0.007 0.000 0.841 1318 F HN 0.814 nan 8.300 nan 0.000 0.720 1319 G N -0.274 108.597 108.800 0.119 0.000 2.650 1319 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.193 1319 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.193 1319 G C -0.427 174.502 174.900 0.049 0.000 2.403 1319 G CA -0.154 44.993 45.100 0.079 0.000 1.493 1319 G HN 0.947 nan 8.290 nan 0.000 0.459 1320 N N -0.915 117.818 118.700 0.055 0.000 2.636 1320 N HA 0.538 5.278 4.740 -0.000 0.000 0.261 1320 N C -0.468 175.062 175.510 0.033 0.000 1.195 1320 N CA -0.723 52.347 53.050 0.034 0.000 0.902 1320 N CB 2.063 40.565 38.487 0.024 0.000 1.627 1320 N HN 1.155 nan 8.380 nan 0.000 0.491 1321 I N -0.311 120.273 120.570 0.022 0.000 2.967 1321 I HA -0.310 3.860 4.170 -0.000 0.000 0.126 1321 I C -0.527 175.603 176.117 0.022 0.000 0.908 1321 I CA 1.827 63.137 61.300 0.018 0.000 2.776 1321 I CB -0.239 37.768 38.000 0.012 0.000 0.755 1321 I HN 0.841 nan 8.210 nan 0.000 0.350 1322 Q N 6.142 125.954 119.800 0.020 0.000 2.479 1322 Q HA 0.665 5.005 4.340 -0.000 0.000 0.276 1322 Q C -1.603 174.406 176.000 0.014 0.000 0.989 1322 Q CA -0.901 54.913 55.803 0.020 0.000 0.864 1322 Q CB 1.641 30.398 28.738 0.032 0.000 1.444 1322 Q HN 0.629 nan 8.270 nan 0.000 0.388 1323 M N 3.276 122.881 119.600 0.009 0.000 2.035 1323 M HA 0.385 4.865 4.480 -0.000 0.000 0.286 1323 M C -1.642 174.660 176.300 0.003 0.000 0.907 1323 M CA -0.618 54.686 55.300 0.006 0.000 0.935 1323 M CB 1.423 34.026 32.600 0.003 0.000 1.557 1323 M HN 0.406 nan 8.290 nan 0.000 0.426 1324 D N 4.298 124.700 120.400 0.004 0.000 2.163 1324 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 1324 D C -2.360 173.937 176.300 -0.007 0.000 1.035 1324 D CA -1.176 52.823 54.000 -0.002 0.000 0.872 1324 D CB 1.356 42.157 40.800 0.002 0.000 1.183 1324 D HN 0.188 nan 8.370 nan 0.000 0.445 1325 P HA 0.151 nan 4.420 nan 0.000 0.269 1325 P C -2.507 174.779 177.300 -0.025 0.000 1.217 1325 P CA -0.821 62.267 63.100 -0.021 0.000 0.783 1325 P CB -0.304 31.378 31.700 -0.030 0.000 0.898 1326 P HA 0.025 nan 4.420 nan 0.000 0.271 1326 P C -0.008 177.255 177.300 -0.060 0.000 1.233 1326 P CA 0.029 63.114 63.100 -0.024 0.000 0.789 1326 P CB 0.301 31.991 31.700 -0.016 0.000 0.951 1327 S N 0.624 116.281 115.700 -0.072 0.000 2.549 1327 S HA -0.000 4.470 4.470 -0.000 0.000 0.286 1327 S C 1.523 175.992 174.600 -0.220 0.000 1.314 1327 S CA -0.359 57.733 58.200 -0.179 0.000 1.062 1327 S CB 0.043 63.136 63.200 -0.179 0.000 0.865 1327 S HN 0.413 nan 8.310 nan 0.000 0.498 1328 R N 3.019 123.296 120.500 -0.371 0.000 2.237 1328 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 1328 R C 0.770 176.991 176.300 -0.132 0.000 1.080 1328 R CA 1.471 57.414 56.100 -0.262 0.000 0.995 1328 R CB -0.446 29.684 30.300 -0.283 0.000 0.875 1328 R HN 0.588 nan 8.270 nan 0.000 0.462 1329 F N 1.080 120.954 119.950 -0.126 0.000 2.558 1329 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 1329 F C 1.848 177.582 175.800 -0.110 0.000 1.119 1329 F CA -0.213 57.698 58.000 -0.149 0.000 1.451 1329 F CB -0.414 38.413 39.000 -0.288 0.000 1.091 1329 F HN -0.064 nan 8.300 nan 0.000 0.563 1330 L N 0.442 121.694 121.223 0.049 0.000 2.109 1330 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 1330 L C 1.785 178.663 176.870 0.014 0.000 1.086 1330 L CA 1.210 56.064 54.840 0.024 0.000 0.760 1330 L CB -0.372 41.688 42.059 0.002 0.000 0.910 1330 L HN 0.249 nan 8.230 nan 0.000 0.437 1331 N N -1.072 117.634 118.700 0.010 0.000 2.295 1331 N HA -0.032 4.708 4.740 -0.000 0.000 0.221 1331 N C 0.439 175.959 175.510 0.018 0.000 1.129 1331 N CA 0.056 53.110 53.050 0.007 0.000 0.836 1331 N CB 0.367 38.854 38.487 0.000 0.000 1.040 1331 N HN 0.438 nan 8.380 nan 0.000 0.494 1332 E N 0.600 120.820 120.200 0.034 0.000 2.498 1332 E HA 0.297 4.647 4.350 -0.000 0.000 0.203 1332 E C -0.152 176.455 176.600 0.011 0.000 1.013 1332 E CA -0.093 56.330 56.400 0.039 0.000 0.927 1332 E CB 0.821 30.572 29.700 0.085 0.000 1.012 1332 E HN 0.382 nan 8.360 nan 0.000 0.482 1333 I N 2.383 122.948 120.570 -0.008 0.000 2.354 1333 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 1333 I C -2.346 173.715 176.117 -0.093 0.000 0.989 1333 I CA -2.687 58.584 61.300 -0.047 0.000 1.188 1333 I CB 1.351 39.326 38.000 -0.042 0.000 1.342 1333 I HN -0.294 nan 8.210 nan 0.000 0.457 1334 P HA -0.078 nan 4.420 nan 0.000 0.255 1334 P C 0.670 177.749 177.300 -0.367 0.000 1.173 1334 P CA 0.217 63.114 63.100 -0.337 0.000 0.780 1334 P CB 0.627 31.888 31.700 -0.731 0.000 0.758 1335 A N 4.201 126.954 122.820 -0.112 0.000 2.009 1335 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 1335 A C 1.711 179.279 177.584 -0.025 0.000 1.175 1335 A CA 2.317 54.334 52.037 -0.034 0.000 0.651 1335 A CB -1.580 17.444 19.000 0.041 0.000 0.815 1335 A HN 0.786 nan 8.150 nan 0.000 0.459 1336 H N -2.288 116.785 119.070 0.006 0.000 2.546 1336 H HA 0.291 4.847 4.556 0.000 0.000 0.277 1336 H C 1.525 176.856 175.328 0.004 0.000 1.004 1336 H CA 1.000 57.051 56.048 0.005 0.000 1.231 1336 H CB -0.303 29.461 29.762 0.004 0.000 1.382 1336 H HN 0.415 nan 8.280 nan 0.000 0.580 1337 L N -0.094 120.978 121.223 -0.252 0.000 2.253 1337 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 1337 L C 0.333 177.161 176.870 -0.070 0.000 1.078 1337 L CA -0.080 54.673 54.840 -0.145 0.000 0.805 1337 L CB 0.146 42.078 42.059 -0.211 0.000 0.963 1337 L HN 0.136 nan 8.230 nan 0.000 0.459 1338 L N -0.690 120.491 121.223 -0.069 0.000 2.479 1338 L HA 0.190 4.530 4.340 -0.000 0.000 0.248 1338 L C 0.141 177.004 176.870 -0.013 0.000 1.205 1338 L CA 0.472 55.291 54.840 -0.035 0.000 0.817 1338 L CB 0.174 42.216 42.059 -0.029 0.000 1.162 1338 L HN -0.061 nan 8.230 nan 0.000 0.486 1339 E N -0.455 119.742 120.200 -0.004 0.000 2.361 1339 E HA 0.218 4.568 4.350 -0.000 0.000 0.270 1339 E C -1.362 175.244 176.600 0.010 0.000 0.911 1339 E CA -0.545 55.859 56.400 0.005 0.000 0.818 1339 E CB 1.098 30.801 29.700 0.005 0.000 1.332 1339 E HN 0.681 nan 8.360 nan 0.000 0.402 1340 T N 1.690 116.252 114.554 0.013 0.000 2.939 1340 T HA 0.091 4.441 4.350 -0.000 0.000 0.312 1340 T C 0.446 175.157 174.700 0.020 0.000 1.064 1340 T CA 0.308 62.418 62.100 0.017 0.000 1.136 1340 T CB 0.759 69.636 68.868 0.015 0.000 1.035 1340 T HN 0.488 nan 8.240 nan 0.000 0.538 1341 A N 2.412 125.247 122.820 0.026 0.000 2.409 1341 A HA 0.615 4.935 4.320 -0.000 0.000 0.262 1341 A C 0.633 178.233 177.584 0.026 0.000 1.113 1341 A CA -0.142 51.914 52.037 0.031 0.000 0.790 1341 A CB 0.186 19.212 19.000 0.043 0.000 1.046 1341 A HN 1.084 nan 8.150 nan 0.000 0.496 1342 S N 0.000 115.716 115.700 0.027 0.000 2.498 1342 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1342 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1342 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1342 S HN 0.000 nan 8.310 nan 0.000 0.517