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 2h3l_1_B DATA FIRST_RESID 1314 DATA SEQUENCE GHELAKQEIR VRVEKDPELG FSISGGVGGR GNPFRPDDDG IFVTRVQPEG DATA SEQUENCE PASKLLQPGD KIIQANGYSF INIEHGQAVS LLKTFQNTVE LIIVREVS 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 1314 G HA2 0.000 nan 3.960 nan 0.000 0.244 1314 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1314 G C 0.000 174.982 174.900 0.137 0.000 0.946 1314 G CA 0.000 45.145 45.100 0.075 0.000 0.502 1315 H N 0.254 119.330 119.070 0.011 0.000 3.026 1315 H HA 0.477 5.033 4.556 0.000 0.000 0.352 1315 H C -1.709 173.628 175.328 0.015 0.000 1.090 1315 H CA -0.360 55.695 56.048 0.012 0.000 1.268 1315 H CB 2.144 31.913 29.762 0.011 0.000 1.816 1315 H HN 0.145 nan 8.280 nan 0.000 0.518 1316 E N 5.301 125.311 120.200 -0.317 0.000 2.199 1316 E HA 0.257 4.607 4.350 -0.000 0.000 0.265 1316 E C -0.200 176.120 176.600 -0.466 0.000 0.882 1316 E CA -0.902 55.283 56.400 -0.357 0.000 0.759 1316 E CB 2.937 32.566 29.700 -0.119 0.000 1.148 1316 E HN 0.411 nan 8.360 nan 0.000 0.412 1317 L N 2.010 122.969 121.223 -0.440 0.000 2.483 1317 L HA 0.170 4.510 4.340 -0.000 0.000 0.275 1317 L C 0.819 177.647 176.870 -0.070 0.000 1.220 1317 L CA -0.199 54.517 54.840 -0.207 0.000 0.833 1317 L CB 0.277 42.267 42.059 -0.116 0.000 1.102 1317 L HN 0.622 nan 8.230 nan 0.000 0.490 1318 A N 3.494 126.312 122.820 -0.004 0.000 2.492 1318 A HA 0.316 4.636 4.320 -0.000 0.000 0.236 1318 A C -0.127 177.453 177.584 -0.008 0.000 1.078 1318 A CA 0.241 52.280 52.037 0.004 0.000 0.773 1318 A CB 0.192 19.204 19.000 0.019 0.000 1.023 1318 A HN 0.769 nan 8.150 nan 0.000 0.504 1319 K N -0.135 120.261 120.400 -0.006 0.000 2.508 1319 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 1319 K C -1.161 175.431 176.600 -0.012 0.000 0.949 1319 K CA -0.643 55.637 56.287 -0.011 0.000 0.834 1319 K CB 2.247 34.743 32.500 -0.007 0.000 1.365 1319 K HN 0.883 nan 8.250 nan 0.000 0.437 1320 Q N 0.255 120.043 119.800 -0.020 0.000 2.416 1320 Q HA 0.422 4.762 4.340 -0.000 0.000 0.281 1320 Q C -1.303 174.677 176.000 -0.033 0.000 1.067 1320 Q CA -1.066 54.723 55.803 -0.022 0.000 0.809 1320 Q CB 2.217 30.943 28.738 -0.021 0.000 1.418 1320 Q HN 0.423 nan 8.270 nan 0.000 0.411 1321 E N 1.713 121.894 120.200 -0.032 0.000 2.259 1321 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 1321 E C -0.741 175.832 176.600 -0.045 0.000 1.027 1321 E CA -0.297 56.079 56.400 -0.041 0.000 0.838 1321 E CB 1.208 30.887 29.700 -0.035 0.000 1.066 1321 E HN 0.400 nan 8.360 nan 0.000 0.401 1322 I N 2.189 122.725 120.570 -0.057 0.000 2.619 1322 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 1322 I C -0.163 175.913 176.117 -0.069 0.000 1.100 1322 I CA -0.932 60.333 61.300 -0.058 0.000 1.043 1322 I CB 2.165 40.128 38.000 -0.061 0.000 1.239 1322 I HN 0.310 nan 8.210 nan 0.000 0.420 1323 R N 4.779 125.242 120.500 -0.062 0.000 2.340 1323 R HA 0.613 4.952 4.340 -0.000 0.000 0.300 1323 R C -1.553 174.703 176.300 -0.073 0.000 1.069 1323 R CA -0.205 55.853 56.100 -0.068 0.000 0.984 1323 R CB 1.007 31.272 30.300 -0.057 0.000 1.003 1323 R HN 0.502 nan 8.270 nan 0.000 0.459 1324 V N 5.730 125.592 119.914 -0.088 0.000 2.577 1324 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 1324 V C -0.381 175.665 176.094 -0.080 0.000 1.042 1324 V CA -0.841 61.406 62.300 -0.089 0.000 0.872 1324 V CB 1.807 33.558 31.823 -0.119 0.000 0.998 1324 V HN 0.799 nan 8.190 nan 0.000 0.423 1325 R N 3.124 123.588 120.500 -0.060 0.000 2.265 1325 R HA 0.713 5.053 4.340 -0.000 0.000 0.328 1325 R C -1.163 175.122 176.300 -0.025 0.000 0.969 1325 R CA -0.467 55.606 56.100 -0.046 0.000 0.832 1325 R CB 1.985 32.261 30.300 -0.041 0.000 1.139 1325 R HN 0.535 nan 8.270 nan 0.000 0.457 1326 V N 3.544 123.455 119.914 -0.005 0.000 2.417 1326 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 1326 V C -0.160 175.959 176.094 0.043 0.000 1.024 1326 V CA -0.824 61.498 62.300 0.036 0.000 0.861 1326 V CB 1.809 33.692 31.823 0.101 0.000 0.985 1326 V HN 0.632 nan 8.190 nan 0.000 0.436 1327 E N 4.367 124.589 120.200 0.038 0.000 2.014 1327 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 1327 E C -0.290 176.338 176.600 0.046 0.000 0.997 1327 E CA -0.457 55.963 56.400 0.033 0.000 0.804 1327 E CB 1.011 30.722 29.700 0.019 0.000 1.090 1327 E HN 0.521 nan 8.360 nan 0.000 0.401 1328 K N 1.911 122.343 120.400 0.054 0.000 2.436 1328 K HA -0.041 4.279 4.320 -0.000 0.000 0.275 1328 K C 0.534 177.155 176.600 0.034 0.000 0.999 1328 K CA 0.265 56.583 56.287 0.051 0.000 0.980 1328 K CB 0.472 33.005 32.500 0.055 0.000 0.919 1328 K HN 0.407 nan 8.250 nan 0.000 0.484 1329 D N 1.667 122.084 120.400 0.028 0.000 2.538 1329 D HA 0.043 4.683 4.640 -0.000 0.000 0.231 1329 D C -1.355 174.954 176.300 0.014 0.000 1.229 1329 D CA -0.615 53.398 54.000 0.021 0.000 0.828 1329 D CB 0.015 40.829 40.800 0.023 0.000 1.035 1329 D HN 0.336 nan 8.370 nan 0.000 0.495 1330 P HA 0.213 nan 4.420 nan 0.000 0.257 1330 P C -0.164 177.139 177.300 0.005 0.000 1.325 1330 P CA 0.028 63.136 63.100 0.012 0.000 0.850 1330 P CB 0.572 32.277 31.700 0.008 0.000 1.324 1331 E N 0.052 120.253 120.200 0.001 0.000 2.318 1331 E HA 0.189 4.539 4.350 -0.000 0.000 0.265 1331 E C 1.329 177.921 176.600 -0.014 0.000 1.069 1331 E CA -0.543 55.847 56.400 -0.016 0.000 0.893 1331 E CB 1.352 31.044 29.700 -0.015 0.000 1.076 1331 E HN 0.050 nan 8.360 nan 0.000 0.414 1332 L N 0.567 121.747 121.223 -0.073 0.000 2.072 1332 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 1332 L C 1.416 178.287 176.870 0.003 0.000 1.079 1332 L CA 1.301 56.069 54.840 -0.120 0.000 0.752 1332 L CB -0.267 41.531 42.059 -0.436 0.000 0.906 1332 L HN 0.898 nan 8.230 nan 0.000 0.436 1333 G N -0.202 108.589 108.800 -0.016 0.000 2.143 1333 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 1333 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 1333 G C 0.059 175.094 174.900 0.225 0.000 0.981 1333 G CA 0.304 45.465 45.100 0.102 0.000 0.665 1333 G HN 0.381 nan 8.290 nan 0.000 0.528 1334 F N -1.548 118.424 119.950 0.037 0.000 2.713 1334 F HA 0.840 5.367 4.527 -0.000 0.000 0.311 1334 F C -0.334 175.502 175.800 0.060 0.000 1.141 1334 F CA -1.034 56.995 58.000 0.049 0.000 0.939 1334 F CB 0.729 39.756 39.000 0.046 0.000 1.325 1334 F HN 0.113 nan 8.300 nan 0.000 0.453 1335 S N 1.363 117.210 115.700 0.245 0.000 2.621 1335 S HA 0.881 5.351 4.470 -0.000 0.000 0.302 1335 S C -0.658 174.139 174.600 0.329 0.000 1.093 1335 S CA -0.681 57.619 58.200 0.168 0.000 1.017 1335 S CB 1.763 65.050 63.200 0.146 0.000 1.077 1335 S HN 0.802 nan 8.310 nan 0.000 0.517 1336 I N -1.516 119.219 120.570 0.275 0.000 2.828 1336 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 1336 I C -0.758 175.592 176.117 0.388 0.000 1.101 1336 I CA -0.592 60.919 61.300 0.352 0.000 1.031 1336 I CB 2.357 40.553 38.000 0.326 0.000 1.231 1336 I HN 0.386 nan 8.210 nan 0.000 0.427 1337 S N 1.851 117.786 115.700 0.392 0.000 2.548 1337 S HA 0.998 5.468 4.470 -0.000 0.000 0.286 1337 S C -0.026 174.800 174.600 0.377 0.000 1.098 1337 S CA 0.008 58.392 58.200 0.307 0.000 0.930 1337 S CB 1.762 65.062 63.200 0.167 0.000 1.070 1337 S HN 1.471 nan 8.310 nan 0.000 0.480 1338 G N 0.417 109.377 108.800 0.267 0.000 2.297 1338 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 1338 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 1338 G C -0.097 174.953 174.900 0.250 0.000 1.267 1338 G CA 0.019 45.278 45.100 0.266 0.000 1.127 1338 G HN 2.046 nan 8.290 nan 0.000 0.498 1339 G N -2.518 106.408 108.800 0.210 0.000 2.587 1339 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 1339 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 1339 G C -0.244 174.713 174.900 0.095 0.000 1.236 1339 G CA 0.291 45.477 45.100 0.143 0.000 0.820 1339 G HN 1.873 nan 8.290 nan 0.000 0.645 1340 V N 1.748 121.700 119.914 0.062 0.000 2.599 1340 V HA 0.397 4.517 4.120 -0.000 0.000 0.300 1340 V C 2.023 178.138 176.094 0.036 0.000 1.034 1340 V CA 2.104 64.430 62.300 0.045 0.000 1.115 1340 V CB 0.680 32.520 31.823 0.028 0.000 0.934 1340 V HN 2.782 nan 8.190 nan 0.000 0.485 1341 G N 3.626 112.444 108.800 0.030 0.000 2.168 1341 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 1341 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 1341 G C 0.554 175.463 174.900 0.015 0.000 0.997 1341 G CA 0.355 45.466 45.100 0.019 0.000 0.708 1341 G HN 1.315 nan 8.290 nan 0.000 0.520 1342 G N -1.268 107.546 108.800 0.023 0.000 2.543 1342 G HA2 0.564 4.524 3.960 -0.000 0.000 0.267 1342 G HA3 0.564 4.524 3.960 -0.000 0.000 0.267 1342 G C 0.725 175.613 174.900 -0.019 0.000 1.406 1342 G CA -0.323 44.779 45.100 0.003 0.000 1.048 1342 G HN 0.327 nan 8.290 nan 0.000 0.548 1343 R N -0.486 119.981 120.500 -0.055 0.000 2.359 1343 R HA 0.348 4.688 4.340 -0.000 0.000 0.231 1343 R C 1.126 177.398 176.300 -0.047 0.000 0.913 1343 R CA 0.553 56.616 56.100 -0.062 0.000 1.075 1343 R CB 0.158 30.398 30.300 -0.100 0.000 1.087 1343 R HN 0.948 nan 8.270 nan 0.000 0.515 1344 G N 1.830 110.621 108.800 -0.015 0.000 2.681 1344 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 1344 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 1344 G C -0.949 173.941 174.900 -0.017 0.000 1.353 1344 G CA -0.299 44.794 45.100 -0.011 0.000 0.872 1344 G HN 0.528 nan 8.290 nan 0.000 0.557 1345 N N -1.644 117.006 118.700 -0.083 0.000 2.708 1345 N HA 0.723 5.463 4.740 -0.000 0.000 0.257 1345 N C -2.275 173.036 175.510 -0.332 0.000 1.373 1345 N CA -1.093 51.873 53.050 -0.140 0.000 0.843 1345 N CB 1.744 40.175 38.487 -0.092 0.000 1.503 1345 N HN 0.324 nan 8.380 nan 0.000 0.504 1346 P HA 0.200 nan 4.420 nan 0.000 0.245 1346 P C -0.512 176.280 177.300 -0.846 0.000 1.212 1346 P CA 0.627 63.254 63.100 -0.789 0.000 0.774 1346 P CB -0.039 31.025 31.700 -1.061 0.000 0.999 1347 F N -1.246 118.546 119.950 -0.265 0.000 2.549 1347 F HA 0.266 4.793 4.527 -0.000 0.000 0.275 1347 F C 1.105 176.740 175.800 -0.276 0.000 0.990 1347 F CA -0.027 57.816 58.000 -0.261 0.000 1.274 1347 F CB 0.197 39.012 39.000 -0.308 0.000 1.064 1347 F HN -0.406 nan 8.300 nan 0.000 0.715 1348 R N 1.873 122.231 120.500 -0.236 0.000 2.472 1348 R HA 0.290 4.630 4.340 -0.000 0.000 0.294 1348 R C -2.293 173.921 176.300 -0.143 0.000 1.243 1348 R CA -1.512 54.486 56.100 -0.171 0.000 1.023 1348 R CB 0.647 30.844 30.300 -0.171 0.000 1.157 1348 R HN -0.002 nan 8.270 nan 0.000 0.530 1349 P HA -0.071 nan 4.420 nan 0.000 0.225 1349 P C -0.049 177.237 177.300 -0.023 0.000 1.148 1349 P CA 0.970 64.032 63.100 -0.063 0.000 0.779 1349 P CB 0.512 32.182 31.700 -0.051 0.000 0.780 1350 D N -0.688 119.712 120.400 -0.001 0.000 2.424 1350 D HA 0.063 4.703 4.640 -0.000 0.000 0.220 1350 D C -0.055 176.281 176.300 0.060 0.000 1.150 1350 D CA 0.217 54.232 54.000 0.025 0.000 0.831 1350 D CB 0.387 41.200 40.800 0.022 0.000 0.981 1350 D HN 0.149 nan 8.370 nan 0.000 0.500 1351 D N 1.526 121.981 120.400 0.091 0.000 2.408 1351 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 1351 D C 0.183 176.614 176.300 0.219 0.000 1.075 1351 D CA -0.412 53.699 54.000 0.185 0.000 0.832 1351 D CB 1.528 42.519 40.800 0.319 0.000 1.162 1351 D HN -0.137 nan 8.370 nan 0.000 0.515 1352 D N 1.974 122.479 120.400 0.175 0.000 2.325 1352 D HA 0.128 4.767 4.640 -0.000 0.000 0.234 1352 D C 0.947 177.368 176.300 0.202 0.000 1.122 1352 D CA -0.513 53.584 54.000 0.162 0.000 0.850 1352 D CB -0.068 40.791 40.800 0.097 0.000 0.921 1352 D HN 0.324 nan 8.370 nan 0.000 0.513 1353 G N 0.126 109.094 108.800 0.279 0.000 2.553 1353 G HA2 0.425 4.385 3.960 -0.000 0.000 0.278 1353 G HA3 0.425 4.385 3.960 -0.000 0.000 0.278 1353 G C -0.148 174.874 174.900 0.205 0.000 1.349 1353 G CA -0.674 44.523 45.100 0.161 0.000 1.037 1353 G HN 0.162 nan 8.290 nan 0.000 0.508 1354 I N 0.457 121.022 120.570 -0.008 0.000 2.321 1354 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 1354 I C -1.004 175.031 176.117 -0.138 0.000 0.998 1354 I CA -0.364 61.001 61.300 0.109 0.000 1.227 1354 I CB 0.677 38.802 38.000 0.209 0.000 1.368 1354 I HN 0.112 nan 8.210 nan 0.000 0.466 1355 F N 4.923 125.009 119.950 0.226 0.000 2.520 1355 F HA 0.412 4.939 4.527 0.000 0.000 0.322 1355 F C 0.380 176.325 175.800 0.242 0.000 1.103 1355 F CA -0.951 57.175 58.000 0.209 0.000 0.926 1355 F CB 1.753 40.949 39.000 0.327 0.000 1.154 1355 F HN 0.017 nan 8.300 nan 0.000 0.453 1356 V N 2.836 122.910 119.914 0.266 0.000 2.585 1356 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 1356 V C 0.662 176.968 176.094 0.354 0.000 1.035 1356 V CA 0.597 63.042 62.300 0.240 0.000 1.084 1356 V CB 0.610 32.423 31.823 -0.017 0.000 0.953 1356 V HN 1.068 nan 8.190 nan 0.000 0.483 1357 T N 3.269 118.054 114.554 0.385 0.000 2.947 1357 T HA 0.239 4.589 4.350 -0.000 0.000 0.180 1357 T C 0.744 175.613 174.700 0.282 0.000 0.750 1357 T CA -0.350 61.993 62.100 0.405 0.000 1.687 1357 T CB -0.014 69.034 68.868 0.300 0.000 2.488 1357 T HN 0.415 nan 8.240 nan 0.000 0.417 1358 R N 1.271 121.902 120.500 0.219 0.000 2.537 1358 R HA 0.468 4.808 4.340 -0.000 0.000 0.280 1358 R C -1.281 175.134 176.300 0.193 0.000 1.058 1358 R CA -0.103 56.099 56.100 0.170 0.000 1.057 1358 R CB -0.026 30.351 30.300 0.129 0.000 0.973 1358 R HN 0.434 nan 8.270 nan 0.000 0.438 1359 V N 5.785 125.788 119.914 0.149 0.000 2.409 1359 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 1359 V C -0.444 175.717 176.094 0.112 0.000 1.020 1359 V CA -0.915 61.475 62.300 0.149 0.000 0.848 1359 V CB 1.594 33.470 31.823 0.088 0.000 0.990 1359 V HN 0.714 nan 8.190 nan 0.000 0.430 1360 Q N 6.769 126.640 119.800 0.119 0.000 2.297 1360 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 1360 Q C -1.468 174.571 176.000 0.065 0.000 1.006 1360 Q CA -1.826 54.026 55.803 0.081 0.000 0.896 1360 Q CB 1.199 29.980 28.738 0.073 0.000 1.186 1360 Q HN 0.448 nan 8.270 nan 0.000 0.392 1361 P HA -0.167 nan 4.420 nan 0.000 0.220 1361 P C 0.760 178.081 177.300 0.034 0.000 1.148 1361 P CA 1.221 64.344 63.100 0.038 0.000 0.803 1361 P CB 0.446 32.164 31.700 0.032 0.000 0.782 1362 E N 0.616 120.837 120.200 0.035 0.000 2.474 1362 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 1362 E C 0.943 177.564 176.600 0.035 0.000 1.041 1362 E CA 0.095 56.514 56.400 0.030 0.000 0.874 1362 E CB -0.596 29.119 29.700 0.025 0.000 0.914 1362 E HN 0.037 nan 8.360 nan 0.000 0.498 1363 G N 2.249 111.077 108.800 0.048 0.000 2.547 1363 G HA2 0.309 4.269 3.960 -0.000 0.000 0.291 1363 G HA3 0.309 4.269 3.960 -0.000 0.000 0.291 1363 G C -1.692 173.245 174.900 0.062 0.000 1.211 1363 G CA -1.123 44.012 45.100 0.058 0.000 0.950 1363 G HN -0.041 nan 8.290 nan 0.000 0.504 1364 P HA 0.067 nan 4.420 nan 0.000 0.237 1364 P C 0.964 178.305 177.300 0.068 0.000 1.178 1364 P CA 0.878 64.015 63.100 0.062 0.000 0.766 1364 P CB 0.533 32.271 31.700 0.063 0.000 0.876 1365 A N 0.320 123.200 122.820 0.099 0.000 2.308 1365 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 1365 A C 2.163 179.764 177.584 0.029 0.000 1.216 1365 A CA 0.583 52.660 52.037 0.067 0.000 0.864 1365 A CB -0.769 18.302 19.000 0.119 0.000 0.902 1365 A HN 0.272 nan 8.150 nan 0.000 0.499 1366 S N 0.802 116.525 115.700 0.038 0.000 2.399 1366 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 1366 S C 1.456 176.060 174.600 0.007 0.000 1.022 1366 S CA 1.544 59.761 58.200 0.027 0.000 0.983 1366 S CB -0.329 62.889 63.200 0.031 0.000 0.803 1366 S HN 0.584 nan 8.310 nan 0.000 0.480 1367 K N 0.263 120.663 120.400 0.000 0.000 2.374 1367 K HA 0.402 4.722 4.320 -0.000 0.000 0.196 1367 K C 1.058 177.643 176.600 -0.025 0.000 1.023 1367 K CA 0.071 56.352 56.287 -0.010 0.000 1.103 1367 K CB 0.152 32.648 32.500 -0.006 0.000 0.848 1367 K HN 0.379 nan 8.250 nan 0.000 0.528 1368 L N -0.207 120.993 121.223 -0.038 0.000 2.730 1368 L HA 0.273 4.613 4.340 -0.000 0.000 0.236 1368 L C 0.321 177.131 176.870 -0.100 0.000 1.061 1368 L CA 0.060 54.864 54.840 -0.061 0.000 0.898 1368 L CB 0.543 42.568 42.059 -0.057 0.000 1.270 1368 L HN -0.005 nan 8.230 nan 0.000 0.500 1369 L N 0.202 121.354 121.223 -0.118 0.000 2.323 1369 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 1369 L C -0.866 175.937 176.870 -0.112 0.000 1.012 1369 L CA -0.535 54.202 54.840 -0.172 0.000 0.820 1369 L CB 2.108 43.974 42.059 -0.323 0.000 1.334 1369 L HN 0.054 nan 8.230 nan 0.000 0.427 1370 Q N 0.614 120.343 119.800 -0.118 0.000 2.389 1370 Q HA 0.569 4.909 4.340 -0.000 0.000 0.277 1370 Q C -2.849 173.095 176.000 -0.094 0.000 1.082 1370 Q CA -2.245 53.511 55.803 -0.079 0.000 0.810 1370 Q CB 2.237 30.931 28.738 -0.073 0.000 1.374 1370 Q HN 0.183 nan 8.270 nan 0.000 0.422 1371 P HA 0.028 nan 4.420 nan 0.000 0.262 1371 P C 0.556 177.623 177.300 -0.388 0.000 1.182 1371 P CA 1.995 65.070 63.100 -0.041 0.000 0.761 1371 P CB 0.455 32.236 31.700 0.135 0.000 0.795 1372 G N 1.945 110.211 108.800 -0.889 0.000 2.213 1372 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 1372 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 1372 G C -0.026 174.643 174.900 -0.386 0.000 0.991 1372 G CA -0.360 43.932 45.100 -1.346 0.000 0.629 1372 G HN 0.497 nan 8.290 nan 0.000 0.517 1373 D N 1.023 121.282 120.400 -0.235 0.000 2.488 1373 D HA 0.342 4.982 4.640 -0.000 0.000 0.238 1373 D C 0.546 176.761 176.300 -0.140 0.000 1.138 1373 D CA 0.559 54.467 54.000 -0.152 0.000 0.873 1373 D CB 0.969 41.663 40.800 -0.177 0.000 1.183 1373 D HN 0.464 nan 8.370 nan 0.000 0.458 1374 K N 2.786 123.050 120.400 -0.227 0.000 2.213 1374 K HA 0.336 4.655 4.320 -0.000 0.000 0.270 1374 K C -0.397 176.025 176.600 -0.296 0.000 1.002 1374 K CA -0.607 55.378 56.287 -0.503 0.000 0.868 1374 K CB 0.609 32.751 32.500 -0.597 0.000 1.093 1374 K HN 0.370 nan 8.250 nan 0.000 0.454 1375 I N 7.342 127.769 120.570 -0.239 0.000 2.337 1375 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 1375 I C 1.243 177.321 176.117 -0.065 0.000 1.046 1375 I CA -0.113 61.097 61.300 -0.150 0.000 1.324 1375 I CB 0.791 38.719 38.000 -0.120 0.000 1.409 1375 I HN 0.691 nan 8.210 nan 0.000 0.494 1376 I N 2.332 122.862 120.570 -0.067 0.000 4.035 1376 I HA 0.323 4.493 4.170 -0.000 0.000 0.321 1376 I C 0.458 176.619 176.117 0.073 0.000 1.289 1376 I CA 0.139 61.450 61.300 0.018 0.000 1.236 1376 I CB 0.397 38.387 38.000 -0.016 0.000 1.076 1376 I HN 0.620 nan 8.210 nan 0.000 0.418 1377 Q N 1.470 121.252 119.800 -0.029 0.000 2.426 1377 Q HA 0.746 5.086 4.340 -0.000 0.000 0.278 1377 Q C -2.115 173.758 176.000 -0.211 0.000 1.007 1377 Q CA -0.731 55.073 55.803 0.001 0.000 0.850 1377 Q CB 2.771 31.516 28.738 0.012 0.000 1.427 1377 Q HN 0.370 nan 8.270 nan 0.000 0.391 1378 A N 2.727 125.461 122.820 -0.143 0.000 2.429 1378 A HA 0.553 4.873 4.320 -0.000 0.000 0.289 1378 A C -0.856 176.725 177.584 -0.005 0.000 1.043 1378 A CA -0.469 51.443 52.037 -0.209 0.000 0.722 1378 A CB 0.936 19.657 19.000 -0.464 0.000 1.243 1378 A HN 0.875 nan 8.150 nan 0.000 0.415 1379 N N 1.046 119.623 118.700 -0.204 0.000 2.716 1379 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 1379 N C 1.135 176.668 175.510 0.039 0.000 1.033 1379 N CA 2.946 55.867 53.050 -0.215 0.000 0.727 1379 N CB -1.038 37.033 38.487 -0.694 0.000 0.950 1379 N HN 2.288 nan 8.380 nan 0.000 0.541 1380 G N -2.822 105.991 108.800 0.022 0.000 2.205 1380 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 1380 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 1380 G C -0.036 174.851 174.900 -0.022 0.000 0.980 1380 G CA 0.435 45.517 45.100 -0.030 0.000 0.632 1380 G HN 0.499 nan 8.290 nan 0.000 0.533 1381 Y N 1.332 121.725 120.300 0.155 0.000 2.304 1381 Y HA 0.594 5.143 4.550 -0.000 0.000 0.328 1381 Y C 1.118 177.190 175.900 0.285 0.000 1.123 1381 Y CA 0.112 58.359 58.100 0.245 0.000 1.218 1381 Y CB 1.582 40.289 38.460 0.412 0.000 1.207 1381 Y HN 0.124 nan 8.280 nan 0.000 0.495 1382 S N 2.332 118.235 115.700 0.339 0.000 2.533 1382 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 1382 S C 0.184 175.027 174.600 0.405 0.000 1.304 1382 S CA -0.235 58.138 58.200 0.288 0.000 1.063 1382 S CB 0.058 63.350 63.200 0.152 0.000 0.881 1382 S HN 0.571 nan 8.310 nan 0.000 0.493 1383 F N 3.701 123.698 119.950 0.077 0.000 2.678 1383 F HA 0.365 4.892 4.527 -0.000 0.000 0.305 1383 F C 0.609 176.420 175.800 0.018 0.000 1.090 1383 F CA -0.721 57.308 58.000 0.048 0.000 1.272 1383 F CB -0.000 39.022 39.000 0.037 0.000 1.060 1383 F HN 0.577 nan 8.300 nan 0.000 0.576 1384 I N -2.370 118.286 120.570 0.143 0.000 2.440 1384 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 1384 I C 0.302 176.449 176.117 0.049 0.000 0.995 1384 I CA -0.686 60.659 61.300 0.074 0.000 1.306 1384 I CB 0.869 38.904 38.000 0.059 0.000 1.407 1384 I HN 0.023 nan 8.210 nan 0.000 0.501 1385 N N 3.150 121.873 118.700 0.037 0.000 2.747 1385 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 1385 N C -0.629 174.884 175.510 0.006 0.000 1.107 1385 N CA 1.444 54.510 53.050 0.026 0.000 0.707 1385 N CB -1.517 36.988 38.487 0.029 0.000 1.054 1385 N HN 0.864 nan 8.380 nan 0.000 0.555 1386 I N -3.207 117.351 120.570 -0.020 0.000 2.846 1386 I HA 0.504 4.674 4.170 -0.000 0.000 0.307 1386 I C 0.403 176.486 176.117 -0.057 0.000 1.053 1386 I CA -0.989 60.272 61.300 -0.065 0.000 1.050 1386 I CB 1.910 39.815 38.000 -0.159 0.000 1.239 1386 I HN -0.153 nan 8.210 nan 0.000 0.439 1387 E N 2.383 122.549 120.200 -0.056 0.000 2.374 1387 E HA 0.046 4.396 4.350 -0.000 0.000 0.260 1387 E C 0.460 177.042 176.600 -0.029 0.000 1.101 1387 E CA -0.282 56.108 56.400 -0.017 0.000 0.907 1387 E CB 0.736 30.430 29.700 -0.010 0.000 1.014 1387 E HN 0.657 nan 8.360 nan 0.000 0.427 1388 H N 2.319 121.358 119.070 -0.052 0.000 2.319 1388 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 1388 H C 1.822 177.105 175.328 -0.075 0.000 1.092 1388 H CA 2.004 58.026 56.048 -0.044 0.000 1.302 1388 H CB -0.013 29.745 29.762 -0.006 0.000 1.373 1388 H HN 0.729 nan 8.280 nan 0.000 0.497 1389 G N 0.098 108.894 108.800 -0.006 0.000 2.422 1389 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 1389 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 1389 G C 1.676 176.475 174.900 -0.168 0.000 1.146 1389 G CA 0.703 45.759 45.100 -0.074 0.000 0.769 1389 G HN 0.486 nan 8.290 nan 0.000 0.547 1390 Q N 0.152 119.845 119.800 -0.179 0.000 2.050 1390 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 1390 Q C 2.838 178.611 176.000 -0.378 0.000 0.980 1390 Q CA 1.523 57.180 55.803 -0.243 0.000 0.840 1390 Q CB -0.318 28.291 28.738 -0.215 0.000 0.898 1390 Q HN 0.392 nan 8.270 nan 0.000 0.424 1391 A N 0.078 122.621 122.820 -0.463 0.000 1.883 1391 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 1391 A C 2.223 179.624 177.584 -0.306 0.000 1.186 1391 A CA 1.758 53.447 52.037 -0.581 0.000 0.624 1391 A CB -0.891 17.830 19.000 -0.464 0.000 0.822 1391 A HN 0.318 nan 8.150 nan 0.000 0.444 1392 V N -0.471 119.235 119.914 -0.347 0.000 2.295 1392 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 1392 V C 2.822 178.768 176.094 -0.248 0.000 1.049 1392 V CA 2.322 64.454 62.300 -0.279 0.000 1.024 1392 V CB -0.841 30.803 31.823 -0.297 0.000 0.648 1392 V HN 0.682 nan 8.190 nan 0.000 0.447 1393 S N -0.423 115.125 115.700 -0.253 0.000 2.359 1393 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 1393 S C 1.976 176.358 174.600 -0.363 0.000 1.035 1393 S CA 1.850 59.902 58.200 -0.248 0.000 1.018 1393 S CB -0.352 62.724 63.200 -0.207 0.000 0.876 1393 S HN 0.474 nan 8.310 nan 0.000 0.448 1394 L N 0.829 121.768 121.223 -0.473 0.000 1.989 1394 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 1394 L C 2.548 178.710 176.870 -1.180 0.000 1.071 1394 L CA 1.435 55.771 54.840 -0.840 0.000 0.749 1394 L CB -0.575 41.054 42.059 -0.717 0.000 0.890 1394 L HN 0.355 nan 8.230 nan 0.000 0.431 1395 L N -0.510 120.367 121.223 -0.576 0.000 2.046 1395 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 1395 L C 2.632 179.342 176.870 -0.268 0.000 1.077 1395 L CA 1.463 56.112 54.840 -0.317 0.000 0.747 1395 L CB -0.479 41.548 42.059 -0.054 0.000 0.896 1395 L HN 0.226 nan 8.230 nan 0.000 0.432 1396 K N -0.609 119.635 120.400 -0.260 0.000 2.148 1396 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 1396 K C 1.950 178.462 176.600 -0.147 0.000 1.050 1396 K CA 1.783 57.967 56.287 -0.172 0.000 0.942 1396 K CB -0.165 32.245 32.500 -0.151 0.000 0.724 1396 K HN 0.460 nan 8.250 nan 0.000 0.446 1397 T N -1.489 112.925 114.554 -0.233 0.000 3.081 1397 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 1397 T C 0.532 175.209 174.700 -0.038 0.000 1.100 1397 T CA -0.376 61.636 62.100 -0.146 0.000 1.038 1397 T CB -0.152 68.620 68.868 -0.161 0.000 0.962 1397 T HN -0.213 nan 8.240 nan 0.000 0.516 1398 F N 3.248 123.181 119.950 -0.029 0.000 2.553 1398 F HA 0.306 4.833 4.527 -0.000 0.000 0.356 1398 F C 1.232 177.035 175.800 0.004 0.000 1.142 1398 F CA -1.201 56.796 58.000 -0.005 0.000 1.322 1398 F CB 0.131 39.133 39.000 0.004 0.000 1.126 1398 F HN 0.093 nan 8.300 nan 0.000 0.599 1399 Q N 1.902 121.851 119.800 0.249 0.000 2.450 1399 Q HA -0.126 4.213 4.340 -0.000 0.000 0.294 1399 Q C 1.252 177.318 176.000 0.110 0.000 1.129 1399 Q CA 0.360 56.238 55.803 0.126 0.000 0.970 1399 Q CB 0.049 28.832 28.738 0.075 0.000 1.294 1399 Q HN 0.690 nan 8.270 nan 0.000 0.453 1400 N N -0.326 118.414 118.700 0.067 0.000 2.149 1400 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 1400 N C -0.151 175.382 175.510 0.038 0.000 1.019 1400 N CA 0.934 54.016 53.050 0.053 0.000 0.857 1400 N CB 0.110 38.618 38.487 0.036 0.000 0.997 1400 N HN 0.407 nan 8.380 nan 0.000 0.426 1401 T N 1.568 116.127 114.554 0.008 0.000 2.761 1401 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 1401 T C -0.242 174.421 174.700 -0.063 0.000 0.934 1401 T CA -0.250 61.839 62.100 -0.018 0.000 1.091 1401 T CB 1.764 70.613 68.868 -0.031 0.000 0.896 1401 T HN -0.213 nan 8.240 nan 0.000 0.515 1402 V N 4.181 124.068 119.914 -0.046 0.000 2.334 1402 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 1402 V C 0.264 176.295 176.094 -0.106 0.000 1.016 1402 V CA -0.801 61.437 62.300 -0.103 0.000 0.832 1402 V CB 1.308 33.162 31.823 0.052 0.000 0.999 1402 V HN 0.862 nan 8.190 nan 0.000 0.439 1403 E N 5.499 125.598 120.200 -0.169 0.000 2.046 1403 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 1403 E C -1.037 175.474 176.600 -0.149 0.000 0.989 1403 E CA -0.437 55.884 56.400 -0.132 0.000 0.798 1403 E CB 0.725 30.354 29.700 -0.120 0.000 1.086 1403 E HN 0.628 nan 8.360 nan 0.000 0.399 1404 L N 4.949 126.090 121.223 -0.137 0.000 2.360 1404 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 1404 L C 0.038 176.826 176.870 -0.136 0.000 1.057 1404 L CA -0.921 53.819 54.840 -0.167 0.000 0.803 1404 L CB 1.351 43.299 42.059 -0.185 0.000 1.207 1404 L HN 0.515 nan 8.230 nan 0.000 0.445 1405 I N 3.636 124.125 120.570 -0.135 0.000 2.362 1405 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 1405 I C -0.203 175.840 176.117 -0.123 0.000 0.994 1405 I CA -0.515 60.721 61.300 -0.106 0.000 1.158 1405 I CB 1.515 39.471 38.000 -0.072 0.000 1.315 1405 I HN 0.502 nan 8.210 nan 0.000 0.451 1406 I N 4.049 124.547 120.570 -0.121 0.000 2.797 1406 I HA 0.673 4.843 4.170 -0.000 0.000 0.307 1406 I C -0.845 175.210 176.117 -0.104 0.000 1.033 1406 I CA -0.957 60.263 61.300 -0.133 0.000 1.071 1406 I CB 2.128 40.033 38.000 -0.157 0.000 1.255 1406 I HN 0.121 nan 8.210 nan 0.000 0.445 1407 V N 4.256 124.105 119.914 -0.108 0.000 2.370 1407 V HA 0.509 4.629 4.120 -0.000 0.000 0.283 1407 V C -0.027 176.022 176.094 -0.076 0.000 1.023 1407 V CA -0.445 61.808 62.300 -0.077 0.000 0.857 1407 V CB 1.152 32.937 31.823 -0.063 0.000 0.985 1407 V HN 0.769 nan 8.190 nan 0.000 0.443 1408 R N 3.399 123.862 120.500 -0.062 0.000 2.494 1408 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 1408 R C -0.264 176.010 176.300 -0.043 0.000 0.959 1408 R CA -0.608 55.454 56.100 -0.063 0.000 0.864 1408 R CB 1.569 31.828 30.300 -0.068 0.000 1.159 1408 R HN 0.763 nan 8.270 nan 0.000 0.446 1409 E N 1.926 122.101 120.200 -0.043 0.000 2.373 1409 E HA 0.164 4.514 4.350 -0.000 0.000 0.267 1409 E C -0.847 175.738 176.600 -0.025 0.000 1.032 1409 E CA -0.220 56.162 56.400 -0.031 0.000 0.889 1409 E CB 1.604 31.283 29.700 -0.035 0.000 0.984 1409 E HN 0.204 nan 8.360 nan 0.000 0.425 1410 V N 2.752 122.658 119.914 -0.012 0.000 2.588 1410 V HA 0.175 4.295 4.120 -0.000 0.000 0.304 1410 V C 0.161 176.264 176.094 0.015 0.000 1.042 1410 V CA -0.610 61.688 62.300 -0.002 0.000 0.877 1410 V CB 1.761 33.583 31.823 -0.002 0.000 0.996 1410 V HN 0.818 nan 8.190 nan 0.000 0.425 1411 S N 0.000 115.712 115.700 0.019 0.000 2.498 1411 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1411 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1411 S CB 0.000 63.221 63.200 0.034 0.000 0.593 1411 S HN 0.000 nan 8.310 nan 0.000 0.517