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 3mb3_1_A DATA FIRST_RESID 1316 DATA SEQUENCE YDIQAWKKQC EELLNLIFQC EDSEPFRQPV DLLEYPDYRD IIDTPMDFAT DATA SEQUENCE VRETLEAGNY ESPMELCKDV RLIFSNSKAY TPSKRSRIYS MSLRLSAFFE DATA SEQUENCE EHISSVLSDY KSALRF 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 1316 Y HA 0.000 nan 4.550 nan 0.000 0.201 1316 Y C 0.000 175.930 175.900 0.049 0.000 1.272 1316 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 1316 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 1317 D N 1.039 121.479 120.400 0.067 0.000 2.264 1317 D HA 0.420 5.059 4.640 -0.001 0.000 0.250 1317 D C 0.899 177.285 176.300 0.142 0.000 1.113 1317 D CA -0.071 53.977 54.000 0.080 0.000 0.871 1317 D CB 1.490 42.326 40.800 0.061 0.000 1.167 1317 D HN 0.696 nan 8.370 nan 0.000 0.447 1318 I N 2.411 123.073 120.570 0.153 0.000 2.676 1318 I HA -0.172 3.997 4.170 -0.001 0.000 0.259 1318 I C 1.460 177.819 176.117 0.404 0.000 1.194 1318 I CA 0.721 62.176 61.300 0.259 0.000 1.473 1318 I CB 0.233 38.343 38.000 0.183 0.000 1.096 1318 I HN 0.486 nan 8.210 nan 0.000 0.443 1319 Q N -0.073 119.850 119.800 0.205 0.000 2.402 1319 Q HA 0.084 4.423 4.340 -0.001 0.000 0.206 1319 Q C 2.266 178.176 176.000 -0.150 0.000 0.919 1319 Q CA 0.890 56.706 55.803 0.021 0.000 0.923 1319 Q CB 0.032 28.747 28.738 -0.039 0.000 1.048 1319 Q HN 0.490 nan 8.270 nan 0.000 0.515 1320 A N 2.157 125.001 122.820 0.041 0.000 1.997 1320 A HA -0.180 4.140 4.320 -0.001 0.000 0.221 1320 A C 1.805 179.389 177.584 -0.000 0.000 1.172 1320 A CA 1.462 53.510 52.037 0.019 0.000 0.645 1320 A CB -1.275 17.778 19.000 0.088 0.000 0.813 1320 A HN 0.716 nan 8.150 nan 0.000 0.454 1321 W N 0.243 121.570 121.300 0.045 0.000 2.468 1321 W HA -0.100 4.559 4.660 -0.001 0.000 0.262 1321 W C 1.209 177.727 176.519 -0.001 0.000 1.241 1321 W CA 1.051 58.399 57.345 0.005 0.000 1.232 1321 W CB -0.600 28.827 29.460 -0.055 0.000 1.124 1321 W HN 0.309 nan 8.180 nan 0.000 0.597 1322 K N 0.870 120.799 120.400 -0.785 0.000 2.007 1322 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 1322 K C 2.333 178.779 176.600 -0.257 0.000 1.047 1322 K CA 1.161 56.995 56.287 -0.757 0.000 0.937 1322 K CB -0.273 31.700 32.500 -0.879 0.000 0.718 1322 K HN -0.216 nan 8.250 nan 0.000 0.438 1323 K N 1.551 121.841 120.400 -0.183 0.000 2.026 1323 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 1323 K C 2.139 178.729 176.600 -0.017 0.000 1.048 1323 K CA 1.482 57.723 56.287 -0.076 0.000 0.929 1323 K CB -0.185 32.279 32.500 -0.059 0.000 0.713 1323 K HN 0.247 nan 8.250 nan 0.000 0.439 1324 Q N -0.404 119.400 119.800 0.007 0.000 2.112 1324 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 1324 Q C 2.402 178.447 176.000 0.074 0.000 0.987 1324 Q CA 1.882 57.715 55.803 0.050 0.000 0.858 1324 Q CB -0.273 28.516 28.738 0.085 0.000 0.905 1324 Q HN 0.324 nan 8.270 nan 0.000 0.420 1325 C N -0.031 119.333 119.300 0.108 0.000 2.457 1325 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 1325 C C 2.493 177.563 174.990 0.134 0.000 1.309 1325 C CA 0.529 59.641 59.018 0.157 0.000 1.735 1325 C CB -0.616 27.263 27.740 0.232 0.000 1.992 1325 C HN 0.556 nan 8.230 nan 0.000 0.493 1326 E N 1.519 121.765 120.200 0.077 0.000 2.038 1326 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 1326 E C 1.935 178.578 176.600 0.071 0.000 1.000 1326 E CA 1.686 58.126 56.400 0.067 0.000 0.803 1326 E CB -0.186 29.523 29.700 0.014 0.000 0.750 1326 E HN 0.614 nan 8.360 nan 0.000 0.448 1327 E N -0.406 119.824 120.200 0.051 0.000 2.077 1327 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 1327 E C 2.055 178.693 176.600 0.065 0.000 0.989 1327 E CA 1.062 57.488 56.400 0.044 0.000 0.800 1327 E CB -0.178 29.536 29.700 0.023 0.000 0.746 1327 E HN 0.219 nan 8.360 nan 0.000 0.452 1328 L N 0.880 122.151 121.223 0.080 0.000 2.056 1328 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 1328 L C 1.956 178.930 176.870 0.173 0.000 1.078 1328 L CA 1.476 56.376 54.840 0.100 0.000 0.749 1328 L CB -0.279 41.841 42.059 0.103 0.000 0.901 1328 L HN 0.111 nan 8.230 nan 0.000 0.433 1329 L N -0.280 121.060 121.223 0.196 0.000 2.083 1329 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 1329 L C 2.223 179.224 176.870 0.218 0.000 1.083 1329 L CA 1.113 56.086 54.840 0.221 0.000 0.752 1329 L CB -0.814 41.419 42.059 0.290 0.000 0.899 1329 L HN 0.360 nan 8.230 nan 0.000 0.433 1330 N N 0.118 118.912 118.700 0.156 0.000 2.223 1330 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 1330 N C 1.905 177.485 175.510 0.117 0.000 1.016 1330 N CA 1.120 54.243 53.050 0.122 0.000 0.863 1330 N CB -0.273 38.245 38.487 0.053 0.000 0.983 1330 N HN 0.309 nan 8.380 nan 0.000 0.429 1331 L N 0.190 121.476 121.223 0.105 0.000 2.109 1331 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 1331 L C 2.020 178.912 176.870 0.037 0.000 1.086 1331 L CA 0.676 55.568 54.840 0.086 0.000 0.760 1331 L CB -0.254 41.894 42.059 0.148 0.000 0.910 1331 L HN 0.086 nan 8.230 nan 0.000 0.437 1332 I N -1.140 119.454 120.570 0.041 0.000 2.202 1332 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 1332 I C 2.368 178.371 176.117 -0.189 0.000 1.091 1332 I CA 1.346 62.562 61.300 -0.139 0.000 1.368 1332 I CB -0.219 37.584 38.000 -0.329 0.000 1.058 1332 I HN 0.051 nan 8.210 nan 0.000 0.410 1333 F N 1.238 121.085 119.950 -0.172 0.000 2.126 1333 F HA -0.288 4.239 4.527 -0.001 0.000 0.299 1333 F C 2.631 178.391 175.800 -0.066 0.000 1.096 1333 F CA 1.796 59.734 58.000 -0.104 0.000 1.255 1333 F CB -0.311 38.664 39.000 -0.042 0.000 0.997 1333 F HN 0.087 nan 8.300 nan 0.000 0.479 1334 Q N -0.977 118.900 119.800 0.129 0.000 2.311 1334 Q HA -0.050 4.290 4.340 -0.001 0.000 0.203 1334 Q C 0.895 176.898 176.000 0.005 0.000 0.954 1334 Q CA 0.658 56.502 55.803 0.068 0.000 0.885 1334 Q CB -0.127 28.637 28.738 0.042 0.000 0.963 1334 Q HN 0.506 nan 8.270 nan 0.000 0.471 1335 C N -0.462 118.810 119.300 -0.048 0.000 2.539 1335 C HA 0.236 4.695 4.460 -0.001 0.000 0.392 1335 C C 1.364 176.318 174.990 -0.060 0.000 1.269 1335 C CA -0.730 58.238 59.018 -0.084 0.000 2.250 1335 C CB 1.046 28.680 27.740 -0.178 0.000 2.584 1335 C HN 0.405 nan 8.230 nan 0.000 0.589 1336 E N 0.525 120.697 120.200 -0.047 0.000 2.268 1336 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 1336 E C 1.097 177.685 176.600 -0.021 0.000 0.995 1336 E CA 1.361 57.744 56.400 -0.028 0.000 0.836 1336 E CB -0.028 29.660 29.700 -0.021 0.000 0.763 1336 E HN 0.717 nan 8.360 nan 0.000 0.491 1337 D N -0.026 120.364 120.400 -0.018 0.000 2.310 1337 D HA -0.091 4.548 4.640 -0.001 0.000 0.212 1337 D C 1.900 178.270 176.300 0.117 0.000 0.965 1337 D CA 0.960 54.984 54.000 0.041 0.000 0.879 1337 D CB -0.080 40.740 40.800 0.034 0.000 0.921 1337 D HN 0.144 nan 8.370 nan 0.000 0.510 1338 S N -0.305 115.423 115.700 0.047 0.000 2.562 1338 S HA -0.032 4.437 4.470 -0.001 0.000 0.221 1338 S C 1.663 176.261 174.600 -0.004 0.000 0.975 1338 S CA 0.080 58.337 58.200 0.096 0.000 0.918 1338 S CB 0.249 63.350 63.200 -0.164 0.000 0.772 1338 S HN 0.064 nan 8.310 nan 0.000 0.531 1339 E N 2.507 122.663 120.200 -0.074 0.000 2.086 1339 E HA -0.133 4.217 4.350 -0.001 0.000 0.200 1339 E C -0.892 175.572 176.600 -0.227 0.000 1.012 1339 E CA 1.761 58.093 56.400 -0.114 0.000 0.812 1339 E CB -1.148 28.503 29.700 -0.082 0.000 0.743 1339 E HN 0.476 nan 8.360 nan 0.000 0.453 1340 P HA -0.064 nan 4.420 nan 0.000 0.229 1340 P C 0.345 177.263 177.300 -0.637 0.000 1.160 1340 P CA 0.912 63.617 63.100 -0.658 0.000 0.777 1340 P CB -0.100 31.002 31.700 -0.996 0.000 0.814 1341 F N -1.824 118.118 119.950 -0.013 0.000 2.639 1341 F HA 0.318 4.845 4.527 -0.001 0.000 0.302 1341 F C 1.768 177.553 175.800 -0.025 0.000 1.097 1341 F CA -0.241 57.744 58.000 -0.025 0.000 1.294 1341 F CB -0.353 38.700 39.000 0.087 0.000 1.027 1341 F HN -0.241 nan 8.300 nan 0.000 0.550 1342 R N -0.262 120.244 120.500 0.009 0.000 2.240 1342 R HA 0.123 4.463 4.340 -0.001 0.000 0.203 1342 R C 0.225 176.576 176.300 0.085 0.000 1.011 1342 R CA 0.646 56.693 56.100 -0.089 0.000 1.007 1342 R CB 0.185 30.448 30.300 -0.062 0.000 0.911 1342 R HN 0.160 nan 8.270 nan 0.000 0.468 1343 Q N -0.494 119.331 119.800 0.042 0.000 2.456 1343 Q HA 0.358 4.698 4.340 -0.001 0.000 0.284 1343 Q C -2.743 173.238 176.000 -0.031 0.000 1.061 1343 Q CA -2.660 53.169 55.803 0.044 0.000 0.799 1343 Q CB 1.575 30.340 28.738 0.044 0.000 1.445 1343 Q HN -0.183 nan 8.270 nan 0.000 0.411 1344 P HA -0.057 nan 4.420 nan 0.000 0.263 1344 P C -0.223 176.996 177.300 -0.136 0.000 1.175 1344 P CA 0.151 63.201 63.100 -0.085 0.000 0.761 1344 P CB 0.335 32.005 31.700 -0.049 0.000 0.794 1345 V N 3.912 123.672 119.914 -0.257 0.000 2.673 1345 V HA -0.049 4.070 4.120 -0.001 0.000 0.303 1345 V C 0.880 176.854 176.094 -0.199 0.000 1.046 1345 V CA 0.429 62.513 62.300 -0.361 0.000 1.126 1345 V CB 0.286 31.587 31.823 -0.869 0.000 0.934 1345 V HN 0.565 nan 8.190 nan 0.000 0.487 1346 D N 4.396 124.746 120.400 -0.083 0.000 2.325 1346 D HA 0.131 4.771 4.640 -0.001 0.000 0.251 1346 D C 0.958 177.272 176.300 0.023 0.000 1.196 1346 D CA -0.005 53.988 54.000 -0.012 0.000 0.866 1346 D CB 1.122 41.935 40.800 0.021 0.000 1.101 1346 D HN 0.436 nan 8.370 nan 0.000 0.476 1347 L N 3.416 124.645 121.223 0.009 0.000 2.291 1347 L HA -0.145 4.194 4.340 -0.001 0.000 0.214 1347 L C 1.998 178.897 176.870 0.049 0.000 1.120 1347 L CA 0.168 55.035 54.840 0.046 0.000 0.799 1347 L CB -0.224 41.860 42.059 0.042 0.000 0.925 1347 L HN 0.403 nan 8.230 nan 0.000 0.446 1348 L N 0.000 121.238 121.223 0.025 0.000 2.017 1348 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 1348 L C 2.568 179.431 176.870 -0.012 0.000 1.073 1348 L CA 1.736 56.581 54.840 0.008 0.000 0.745 1348 L CB -0.599 41.459 42.059 -0.001 0.000 0.894 1348 L HN 0.201 nan 8.230 nan 0.000 0.432 1349 E N -1.505 118.683 120.200 -0.020 0.000 2.031 1349 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 1349 E C 0.001 176.472 176.600 -0.214 0.000 0.994 1349 E CA 1.191 57.512 56.400 -0.132 0.000 0.800 1349 E CB 0.024 29.653 29.700 -0.118 0.000 0.752 1349 E HN 0.384 nan 8.360 nan 0.000 0.447 1350 Y N -0.090 120.206 120.300 -0.006 0.000 2.919 1350 Y HA 0.181 4.731 4.550 -0.001 0.000 0.341 1350 Y C -1.861 174.080 175.900 0.070 0.000 1.045 1350 Y CA -2.058 56.066 58.100 0.041 0.000 1.218 1350 Y CB 1.232 39.671 38.460 -0.034 0.000 1.137 1350 Y HN 0.110 nan 8.280 nan 0.000 0.577 1351 P HA -0.073 nan 4.420 nan 0.000 0.231 1351 P C 0.638 178.030 177.300 0.153 0.000 1.168 1351 P CA 1.072 64.251 63.100 0.132 0.000 0.779 1351 P CB 0.421 32.169 31.700 0.079 0.000 0.844 1352 D N -2.134 118.392 120.400 0.210 0.000 2.328 1352 D HA -0.102 4.537 4.640 -0.001 0.000 0.221 1352 D C 1.568 178.016 176.300 0.247 0.000 1.072 1352 D CA -0.487 53.637 54.000 0.207 0.000 0.850 1352 D CB -1.023 39.903 40.800 0.210 0.000 0.922 1352 D HN 0.072 nan 8.370 nan 0.000 0.516 1353 Y N 2.153 122.499 120.300 0.077 0.000 2.151 1353 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 1353 Y C 1.963 177.850 175.900 -0.022 0.000 1.166 1353 Y CA 1.787 59.819 58.100 -0.113 0.000 1.163 1353 Y CB 0.099 38.392 38.460 -0.278 0.000 0.974 1353 Y HN -0.147 nan 8.280 nan 0.000 0.511 1354 R N 0.419 120.967 120.500 0.081 0.000 2.235 1354 R HA -0.087 4.253 4.340 -0.001 0.000 0.213 1354 R C 1.421 177.718 176.300 -0.004 0.000 1.059 1354 R CA 1.077 57.186 56.100 0.015 0.000 0.997 1354 R CB -0.731 29.602 30.300 0.055 0.000 0.884 1354 R HN 0.489 nan 8.270 nan 0.000 0.462 1355 D N 0.358 120.775 120.400 0.029 0.000 2.219 1355 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 1355 D C 1.671 177.974 176.300 0.006 0.000 0.970 1355 D CA 0.790 54.807 54.000 0.028 0.000 0.851 1355 D CB 0.249 41.082 40.800 0.054 0.000 0.943 1355 D HN 0.127 nan 8.370 nan 0.000 0.488 1356 I N 0.042 120.607 120.570 -0.009 0.000 2.927 1356 I HA 0.034 4.203 4.170 -0.001 0.000 0.268 1356 I C 0.637 176.683 176.117 -0.119 0.000 1.153 1356 I CA 0.290 61.575 61.300 -0.024 0.000 1.459 1356 I CB 0.188 38.244 38.000 0.092 0.000 1.149 1356 I HN -0.147 nan 8.210 nan 0.000 0.443 1357 I N 2.046 122.460 120.570 -0.259 0.000 2.355 1357 I HA 0.188 4.358 4.170 -0.001 0.000 0.288 1357 I C 0.935 176.967 176.117 -0.141 0.000 0.999 1357 I CA -0.244 60.878 61.300 -0.297 0.000 1.163 1357 I CB 1.434 39.001 38.000 -0.721 0.000 1.316 1357 I HN 0.022 nan 8.210 nan 0.000 0.454 1358 D N 3.725 124.076 120.400 -0.080 0.000 2.162 1358 D HA -0.022 4.618 4.640 -0.001 0.000 0.203 1358 D C 0.237 176.523 176.300 -0.023 0.000 0.967 1358 D CA 1.431 55.407 54.000 -0.040 0.000 0.840 1358 D CB 0.585 41.367 40.800 -0.029 0.000 0.972 1358 D HN 0.425 nan 8.370 nan 0.000 0.482 1359 T N 2.446 116.985 114.554 -0.026 0.000 3.008 1359 T HA 0.359 4.708 4.350 -0.001 0.000 0.328 1359 T C -2.674 172.027 174.700 0.001 0.000 1.020 1359 T CA -1.316 60.778 62.100 -0.011 0.000 1.043 1359 T CB 2.495 71.350 68.868 -0.021 0.000 1.010 1359 T HN -0.180 nan 8.240 nan 0.000 0.466 1360 P HA 0.617 nan 4.420 nan 0.000 0.274 1360 P C -0.632 176.654 177.300 -0.025 0.000 1.231 1360 P CA -0.772 62.365 63.100 0.063 0.000 0.790 1360 P CB 0.593 32.341 31.700 0.081 0.000 0.951 1361 M N 2.115 121.671 119.600 -0.073 0.000 2.465 1361 M HA 0.439 4.918 4.480 -0.001 0.000 0.284 1361 M C -2.228 173.935 176.300 -0.228 0.000 1.212 1361 M CA -0.421 54.788 55.300 -0.152 0.000 0.910 1361 M CB 2.101 34.582 32.600 -0.197 0.000 1.725 1361 M HN 0.484 nan 8.290 nan 0.000 0.477 1362 D N 1.832 122.084 120.400 -0.246 0.000 2.609 1362 D HA 0.250 4.889 4.640 -0.001 0.000 0.239 1362 D C -0.366 175.779 176.300 -0.258 0.000 1.229 1362 D CA -0.437 53.404 54.000 -0.264 0.000 0.808 1362 D CB 0.663 41.401 40.800 -0.104 0.000 1.448 1362 D HN 0.581 nan 8.370 nan 0.000 0.433 1363 F N 0.706 120.597 119.950 -0.097 0.000 2.293 1363 F HA -0.001 4.525 4.527 -0.001 0.000 0.300 1363 F C 2.699 178.644 175.800 0.241 0.000 1.086 1363 F CA 1.222 59.188 58.000 -0.056 0.000 1.375 1363 F CB 0.001 38.775 39.000 -0.377 0.000 1.045 1363 F HN 0.595 nan 8.300 nan 0.000 0.516 1364 A N -0.452 122.630 122.820 0.438 0.000 1.930 1364 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 1364 A C 2.211 179.930 177.584 0.226 0.000 1.175 1364 A CA 2.110 54.420 52.037 0.455 0.000 0.627 1364 A CB -1.134 18.073 19.000 0.346 0.000 0.815 1364 A HN 0.292 nan 8.150 nan 0.000 0.443 1365 T N -0.406 114.228 114.554 0.132 0.000 2.777 1365 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 1365 T C 1.863 176.621 174.700 0.097 0.000 1.040 1365 T CA 1.458 63.599 62.100 0.068 0.000 1.141 1365 T CB -0.315 68.559 68.868 0.011 0.000 0.868 1365 T HN 0.142 nan 8.240 nan 0.000 0.444 1366 V N 1.441 121.433 119.914 0.131 0.000 2.407 1366 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 1366 V C 2.577 178.852 176.094 0.301 0.000 1.055 1366 V CA 1.718 64.158 62.300 0.233 0.000 1.049 1366 V CB -0.563 31.359 31.823 0.165 0.000 0.662 1366 V HN 0.345 nan 8.190 nan 0.000 0.455 1367 R N 0.084 120.753 120.500 0.282 0.000 2.075 1367 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 1367 R C 2.282 178.662 176.300 0.134 0.000 1.126 1367 R CA 1.636 57.876 56.100 0.233 0.000 0.963 1367 R CB -0.203 30.235 30.300 0.229 0.000 0.858 1367 R HN 0.594 nan 8.270 nan 0.000 0.435 1368 E N -0.585 119.672 120.200 0.095 0.000 2.085 1368 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 1368 E C 1.822 178.420 176.600 -0.003 0.000 0.994 1368 E CA 1.992 58.412 56.400 0.033 0.000 0.801 1368 E CB -0.052 29.659 29.700 0.019 0.000 0.743 1368 E HN 0.407 nan 8.360 nan 0.000 0.453 1369 T N 1.557 116.093 114.554 -0.029 0.000 2.746 1369 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 1369 T C 1.846 176.427 174.700 -0.198 0.000 1.039 1369 T CA 0.820 62.789 62.100 -0.217 0.000 1.142 1369 T CB -0.253 68.340 68.868 -0.458 0.000 0.866 1369 T HN 0.029 nan 8.240 nan 0.000 0.444 1370 L N 1.378 122.649 121.223 0.079 0.000 2.012 1370 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 1370 L C 2.342 179.259 176.870 0.078 0.000 1.073 1370 L CA 1.849 56.831 54.840 0.237 0.000 0.748 1370 L CB -0.650 41.606 42.059 0.328 0.000 0.891 1370 L HN 0.252 nan 8.230 nan 0.000 0.431 1371 E N -0.650 119.577 120.200 0.045 0.000 2.077 1371 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 1371 E C 2.064 178.656 176.600 -0.013 0.000 0.989 1371 E CA 1.078 57.481 56.400 0.006 0.000 0.800 1371 E CB -0.322 29.378 29.700 0.001 0.000 0.746 1371 E HN 0.635 nan 8.360 nan 0.000 0.452 1372 A N 0.277 123.082 122.820 -0.025 0.000 2.172 1372 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 1372 A C 1.783 179.347 177.584 -0.033 0.000 1.154 1372 A CA 1.070 53.085 52.037 -0.036 0.000 0.701 1372 A CB -0.603 18.364 19.000 -0.055 0.000 0.789 1372 A HN 0.376 nan 8.150 nan 0.000 0.465 1373 G N -0.899 107.888 108.800 -0.021 0.000 2.147 1373 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 1373 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 1373 G C 0.332 175.238 174.900 0.012 0.000 1.005 1373 G CA 0.406 45.510 45.100 0.006 0.000 0.713 1373 G HN 0.452 nan 8.290 nan 0.000 0.515 1374 N N -0.543 118.113 118.700 -0.075 0.000 2.270 1374 N HA 0.190 4.930 4.740 -0.001 0.000 0.198 1374 N C -0.386 175.021 175.510 -0.172 0.000 1.117 1374 N CA 0.080 53.050 53.050 -0.134 0.000 0.845 1374 N CB 0.114 38.475 38.487 -0.211 0.000 0.980 1374 N HN 0.454 nan 8.380 nan 0.000 0.486 1375 Y N 1.033 121.416 120.300 0.138 0.000 2.353 1375 Y HA 0.177 4.727 4.550 -0.001 0.000 0.340 1375 Y C 1.550 177.587 175.900 0.229 0.000 0.972 1375 Y CA -1.002 57.205 58.100 0.177 0.000 1.157 1375 Y CB 1.168 39.790 38.460 0.270 0.000 1.157 1375 Y HN -0.010 nan 8.280 nan 0.000 0.495 1376 E N 1.827 122.186 120.200 0.265 0.000 2.216 1376 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 1376 E C -0.249 176.406 176.600 0.091 0.000 0.988 1376 E CA 0.707 57.219 56.400 0.187 0.000 0.834 1376 E CB 0.451 30.217 29.700 0.110 0.000 0.772 1376 E HN 0.614 nan 8.360 nan 0.000 0.479 1377 S N -1.406 114.194 115.700 -0.166 0.000 2.570 1377 S HA 0.376 4.845 4.470 -0.001 0.000 0.270 1377 S C -2.514 171.389 174.600 -1.161 0.000 1.149 1377 S CA -1.115 56.601 58.200 -0.808 0.000 0.837 1377 S CB 1.878 64.769 63.200 -0.515 0.000 1.124 1377 S HN -0.240 nan 8.310 nan 0.000 0.465 1378 P HA -0.002 nan 4.420 nan 0.000 0.222 1378 P C 1.217 178.177 177.300 -0.566 0.000 1.147 1378 P CA 1.003 63.431 63.100 -1.119 0.000 0.790 1378 P CB -0.285 30.832 31.700 -0.971 0.000 0.780 1379 M N -0.438 118.877 119.600 -0.476 0.000 2.202 1379 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 1379 M C 1.876 178.060 176.300 -0.194 0.000 1.063 1379 M CA 1.576 56.733 55.300 -0.239 0.000 1.097 1379 M CB -1.168 31.343 32.600 -0.149 0.000 1.382 1379 M HN -0.132 nan 8.290 nan 0.000 0.413 1380 E N 0.135 120.207 120.200 -0.213 0.000 2.072 1380 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 1380 E C 2.217 178.647 176.600 -0.285 0.000 0.985 1380 E CA 1.069 57.410 56.400 -0.098 0.000 0.801 1380 E CB -0.816 28.954 29.700 0.117 0.000 0.750 1380 E HN 0.536 nan 8.360 nan 0.000 0.452 1381 L N 0.434 121.224 121.223 -0.722 0.000 2.046 1381 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 1381 L C 2.612 179.282 176.870 -0.333 0.000 1.077 1381 L CA 1.441 55.698 54.840 -0.972 0.000 0.747 1381 L CB -0.299 41.294 42.059 -0.777 0.000 0.896 1381 L HN 0.165 nan 8.230 nan 0.000 0.432 1382 C N 0.199 119.404 119.300 -0.159 0.000 2.429 1382 C HA -0.174 4.286 4.460 -0.001 0.000 0.277 1382 C C 2.786 177.756 174.990 -0.034 0.000 1.262 1382 C CA 1.275 60.314 59.018 0.034 0.000 1.733 1382 C CB -0.778 26.996 27.740 0.056 0.000 2.010 1382 C HN 0.516 nan 8.230 nan 0.000 0.483 1383 K N 0.184 120.542 120.400 -0.070 0.000 2.057 1383 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 1383 K C 1.612 178.155 176.600 -0.094 0.000 1.049 1383 K CA 1.860 58.113 56.287 -0.056 0.000 0.931 1383 K CB -0.288 32.192 32.500 -0.033 0.000 0.714 1383 K HN 0.469 nan 8.250 nan 0.000 0.440 1384 D N 0.499 120.840 120.400 -0.099 0.000 2.092 1384 D HA -0.139 4.501 4.640 -0.001 0.000 0.193 1384 D C 1.953 178.073 176.300 -0.301 0.000 0.994 1384 D CA 1.014 54.938 54.000 -0.127 0.000 0.828 1384 D CB -0.327 40.478 40.800 0.007 0.000 0.963 1384 D HN -0.095 nan 8.370 nan 0.000 0.450 1385 V N 0.589 120.277 119.914 -0.377 0.000 2.407 1385 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 1385 V C 2.360 178.032 176.094 -0.703 0.000 1.055 1385 V CA 1.586 63.474 62.300 -0.687 0.000 1.049 1385 V CB -0.357 30.926 31.823 -0.900 0.000 0.662 1385 V HN 0.125 nan 8.190 nan 0.000 0.455 1386 R N -0.832 119.464 120.500 -0.340 0.000 2.193 1386 R HA -0.010 4.330 4.340 -0.001 0.000 0.213 1386 R C 2.099 178.291 176.300 -0.180 0.000 1.055 1386 R CA 0.647 56.665 56.100 -0.136 0.000 0.995 1386 R CB -0.303 30.004 30.300 0.012 0.000 0.893 1386 R HN 0.344 nan 8.270 nan 0.000 0.459 1387 L N 1.029 122.112 121.223 -0.233 0.000 2.131 1387 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 1387 L C 1.738 178.433 176.870 -0.291 0.000 1.092 1387 L CA 1.542 56.261 54.840 -0.201 0.000 0.759 1387 L CB -0.143 41.818 42.059 -0.164 0.000 0.903 1387 L HN 0.149 nan 8.230 nan 0.000 0.435 1388 I N -1.635 118.606 120.570 -0.548 0.000 2.286 1388 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 1388 I C 1.944 177.712 176.117 -0.581 0.000 1.115 1388 I CA 1.152 62.038 61.300 -0.690 0.000 1.392 1388 I CB -0.355 36.910 38.000 -1.224 0.000 1.065 1388 I HN 0.168 nan 8.210 nan 0.000 0.418 1389 F N 0.901 120.656 119.950 -0.325 0.000 2.270 1389 F HA -0.110 4.416 4.527 -0.001 0.000 0.295 1389 F C 2.948 178.642 175.800 -0.176 0.000 1.087 1389 F CA 1.072 58.897 58.000 -0.293 0.000 1.365 1389 F CB -1.278 37.575 39.000 -0.245 0.000 1.056 1389 F HN 0.085 nan 8.300 nan 0.000 0.506 1390 S N 0.132 115.843 115.700 0.020 0.000 2.383 1390 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 1390 S C 1.871 176.474 174.600 0.005 0.000 1.026 1390 S CA 1.222 59.428 58.200 0.009 0.000 0.981 1390 S CB -0.694 62.502 63.200 -0.006 0.000 0.818 1390 S HN 0.261 nan 8.310 nan 0.000 0.472 1391 N N 2.018 120.706 118.700 -0.021 0.000 2.043 1391 N HA -0.079 4.660 4.740 -0.001 0.000 0.193 1391 N C 2.009 177.579 175.510 0.100 0.000 1.037 1391 N CA 1.626 54.684 53.050 0.013 0.000 0.851 1391 N CB -1.095 37.403 38.487 0.019 0.000 1.027 1391 N HN 0.532 nan 8.380 nan 0.000 0.422 1392 S N 0.533 116.298 115.700 0.108 0.000 2.370 1392 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 1392 S C 1.790 176.502 174.600 0.188 0.000 1.033 1392 S CA 1.343 59.673 58.200 0.215 0.000 1.011 1392 S CB -0.138 63.178 63.200 0.194 0.000 0.852 1392 S HN 0.311 nan 8.310 nan 0.000 0.457 1393 K N 0.150 120.611 120.400 0.101 0.000 2.211 1393 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 1393 K C 2.049 178.720 176.600 0.119 0.000 1.050 1393 K CA 1.041 57.387 56.287 0.097 0.000 0.945 1393 K CB -0.360 32.159 32.500 0.032 0.000 0.732 1393 K HN 0.438 nan 8.250 nan 0.000 0.451 1394 A N -0.198 122.679 122.820 0.095 0.000 1.930 1394 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 1394 A C 1.898 179.533 177.584 0.086 0.000 1.176 1394 A CA 0.798 52.877 52.037 0.069 0.000 0.632 1394 A CB -0.550 18.468 19.000 0.032 0.000 0.819 1394 A HN 0.501 nan 8.150 nan 0.000 0.445 1395 Y N 0.508 120.813 120.300 0.009 0.000 2.420 1395 Y HA 0.064 4.614 4.550 -0.001 0.000 0.292 1395 Y C 0.172 176.126 175.900 0.090 0.000 1.119 1395 Y CA 1.588 59.698 58.100 0.017 0.000 1.229 1395 Y CB 0.494 38.961 38.460 0.011 0.000 1.026 1395 Y HN 0.183 nan 8.280 nan 0.000 0.554 1396 T N 3.456 118.093 114.554 0.138 0.000 3.317 1396 T HA 0.204 4.554 4.350 -0.001 0.000 0.361 1396 T C -2.230 172.589 174.700 0.198 0.000 1.499 1396 T CA -1.088 61.091 62.100 0.132 0.000 1.529 1396 T CB 1.104 70.122 68.868 0.251 0.000 0.997 1396 T HN 0.126 nan 8.240 nan 0.000 0.624 1397 P HA 0.115 nan 4.420 nan 0.000 0.240 1397 P C 0.616 177.949 177.300 0.056 0.000 1.190 1397 P CA 0.112 63.303 63.100 0.152 0.000 0.781 1397 P CB 0.404 32.139 31.700 0.058 0.000 0.931 1398 S N 0.481 116.164 115.700 -0.028 0.000 2.528 1398 S HA 0.126 4.595 4.470 -0.001 0.000 0.277 1398 S C 1.325 175.655 174.600 -0.449 0.000 1.297 1398 S CA -0.453 57.642 58.200 -0.175 0.000 1.052 1398 S CB 0.394 63.541 63.200 -0.089 0.000 0.917 1398 S HN -0.038 nan 8.310 nan 0.000 0.492 1399 K N 3.777 123.806 120.400 -0.618 0.000 2.211 1399 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 1399 K C 1.917 178.329 176.600 -0.313 0.000 1.050 1399 K CA 0.900 56.718 56.287 -0.782 0.000 0.945 1399 K CB -0.044 32.153 32.500 -0.504 0.000 0.732 1399 K HN 0.582 nan 8.250 nan 0.000 0.451 1400 R N 1.003 121.392 120.500 -0.185 0.000 2.193 1400 R HA -0.024 4.315 4.340 -0.001 0.000 0.229 1400 R C 1.231 177.515 176.300 -0.025 0.000 1.110 1400 R CA 0.387 56.440 56.100 -0.078 0.000 0.988 1400 R CB -0.072 30.194 30.300 -0.056 0.000 0.871 1400 R HN -0.041 nan 8.270 nan 0.000 0.458 1401 S N 0.581 116.275 115.700 -0.011 0.000 2.548 1401 S HA 0.051 4.521 4.470 -0.001 0.000 0.277 1401 S C 1.334 176.008 174.600 0.124 0.000 1.315 1401 S CA -0.706 57.535 58.200 0.069 0.000 1.050 1401 S CB 0.899 64.166 63.200 0.112 0.000 0.918 1401 S HN 0.356 nan 8.310 nan 0.000 0.497 1402 R N 4.424 124.987 120.500 0.104 0.000 2.148 1402 R HA -0.042 4.298 4.340 -0.001 0.000 0.227 1402 R C 1.400 177.788 176.300 0.146 0.000 1.103 1402 R CA 1.122 57.288 56.100 0.110 0.000 0.983 1402 R CB -0.436 29.908 30.300 0.073 0.000 0.874 1402 R HN 0.584 nan 8.270 nan 0.000 0.451 1403 I N 0.795 121.463 120.570 0.163 0.000 2.315 1403 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 1403 I C 2.321 178.611 176.117 0.289 0.000 1.117 1403 I CA 1.118 62.538 61.300 0.199 0.000 1.404 1403 I CB -1.259 36.848 38.000 0.179 0.000 1.071 1403 I HN 0.130 nan 8.210 nan 0.000 0.419 1404 Y N 2.432 122.815 120.300 0.139 0.000 2.081 1404 Y HA -0.317 4.232 4.550 -0.001 0.000 0.280 1404 Y C 2.859 178.819 175.900 0.100 0.000 1.163 1404 Y CA 2.349 60.521 58.100 0.120 0.000 1.135 1404 Y CB -0.264 38.241 38.460 0.076 0.000 0.970 1404 Y HN 0.115 nan 8.280 nan 0.000 0.498 1405 S N 0.487 116.379 115.700 0.320 0.000 2.368 1405 S HA -0.257 4.213 4.470 -0.001 0.000 0.225 1405 S C 2.010 176.669 174.600 0.098 0.000 1.030 1405 S CA 1.807 60.122 58.200 0.192 0.000 0.999 1405 S CB -0.504 62.795 63.200 0.166 0.000 0.844 1405 S HN 0.500 nan 8.310 nan 0.000 0.459 1406 M N 1.378 121.061 119.600 0.138 0.000 2.080 1406 M HA -0.120 4.359 4.480 -0.001 0.000 0.260 1406 M C 2.623 179.023 176.300 0.167 0.000 1.068 1406 M CA 1.534 56.926 55.300 0.153 0.000 1.109 1406 M CB -0.644 32.076 32.600 0.199 0.000 1.342 1406 M HN 0.386 nan 8.290 nan 0.000 0.405 1407 S N 0.761 116.580 115.700 0.199 0.000 2.368 1407 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 1407 S C 1.854 176.291 174.600 -0.271 0.000 1.030 1407 S CA 1.120 59.328 58.200 0.013 0.000 0.999 1407 S CB -0.260 62.957 63.200 0.028 0.000 0.844 1407 S HN 0.414 nan 8.310 nan 0.000 0.459 1408 L N 0.613 121.691 121.223 -0.241 0.000 2.046 1408 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 1408 L C 2.984 179.740 176.870 -0.191 0.000 1.077 1408 L CA 1.364 56.040 54.840 -0.273 0.000 0.747 1408 L CB -0.394 41.530 42.059 -0.224 0.000 0.896 1408 L HN 0.335 nan 8.230 nan 0.000 0.432 1409 R N -0.658 119.787 120.500 -0.092 0.000 2.075 1409 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 1409 R C 2.145 178.432 176.300 -0.022 0.000 1.126 1409 R CA 1.122 57.203 56.100 -0.032 0.000 0.963 1409 R CB -0.373 29.928 30.300 0.000 0.000 0.858 1409 R HN 0.175 nan 8.270 nan 0.000 0.435 1410 L N 0.504 121.691 121.223 -0.060 0.000 2.093 1410 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 1410 L C 2.373 179.179 176.870 -0.107 0.000 1.085 1410 L CA 1.580 56.425 54.840 0.009 0.000 0.755 1410 L CB -0.493 41.633 42.059 0.112 0.000 0.904 1410 L HN 0.041 nan 8.230 nan 0.000 0.435 1411 S N -0.854 114.447 115.700 -0.665 0.000 2.356 1411 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 1411 S C 2.212 176.717 174.600 -0.159 0.000 1.032 1411 S CA 1.240 58.921 58.200 -0.866 0.000 1.005 1411 S CB -0.418 62.146 63.200 -1.060 0.000 0.867 1411 S HN 0.580 nan 8.310 nan 0.000 0.449 1412 A N 0.465 123.223 122.820 -0.103 0.000 1.940 1412 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 1412 A C 2.007 179.643 177.584 0.086 0.000 1.176 1412 A CA 1.801 53.836 52.037 -0.003 0.000 0.631 1412 A CB -1.075 17.926 19.000 0.001 0.000 0.814 1412 A HN 0.683 nan 8.150 nan 0.000 0.446 1413 F N -0.819 119.145 119.950 0.025 0.000 2.084 1413 F HA -0.068 4.459 4.527 -0.001 0.000 0.296 1413 F C 1.917 177.845 175.800 0.215 0.000 1.111 1413 F CA 1.643 59.717 58.000 0.124 0.000 1.224 1413 F CB -0.574 38.501 39.000 0.126 0.000 0.991 1413 F HN 0.284 nan 8.300 nan 0.000 0.471 1414 F N 1.720 121.810 119.950 0.233 0.000 2.043 1414 F HA -0.274 4.252 4.527 -0.001 0.000 0.297 1414 F C 2.412 178.239 175.800 0.044 0.000 1.118 1414 F CA 2.342 60.443 58.000 0.169 0.000 1.202 1414 F CB -0.679 38.521 39.000 0.334 0.000 0.965 1414 F HN -0.006 nan 8.300 nan 0.000 0.482 1415 E N 0.367 120.543 120.200 -0.040 0.000 2.110 1415 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 1415 E C 2.157 178.598 176.600 -0.265 0.000 0.988 1415 E CA 1.451 57.750 56.400 -0.169 0.000 0.804 1415 E CB -0.536 29.154 29.700 -0.017 0.000 0.745 1415 E HN 0.641 nan 8.360 nan 0.000 0.458 1416 E N -0.228 119.807 120.200 -0.275 0.000 2.118 1416 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 1416 E C 1.748 178.000 176.600 -0.580 0.000 0.992 1416 E CA 1.222 57.373 56.400 -0.416 0.000 0.804 1416 E CB -0.115 29.267 29.700 -0.530 0.000 0.741 1416 E HN 0.439 nan 8.360 nan 0.000 0.458 1417 H N -1.259 117.566 119.070 -0.409 0.000 2.553 1417 H HA 0.074 4.630 4.556 -0.001 0.000 0.276 1417 H C 1.616 176.740 175.328 -0.340 0.000 0.979 1417 H CA 0.245 56.072 56.048 -0.369 0.000 1.268 1417 H CB 0.366 29.867 29.762 -0.436 0.000 1.450 1417 H HN 0.033 nan 8.280 nan 0.000 0.527 1418 I N 0.331 120.649 120.570 -0.420 0.000 2.353 1418 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 1418 I C 1.842 177.827 176.117 -0.220 0.000 1.119 1418 I CA 0.842 61.904 61.300 -0.397 0.000 1.417 1418 I CB -0.299 37.251 38.000 -0.750 0.000 1.078 1418 I HN 0.072 nan 8.210 nan 0.000 0.421 1419 S N 0.476 116.051 115.700 -0.208 0.000 2.407 1419 S HA -0.322 4.147 4.470 -0.001 0.000 0.244 1419 S C 2.080 176.628 174.600 -0.087 0.000 1.077 1419 S CA 2.290 60.412 58.200 -0.130 0.000 1.159 1419 S CB -0.899 62.220 63.200 -0.135 0.000 1.045 1419 S HN 0.606 nan 8.310 nan 0.000 0.438 1420 S N 0.733 116.380 115.700 -0.089 0.000 2.402 1420 S HA -0.005 4.465 4.470 -0.001 0.000 0.229 1420 S C 1.948 176.545 174.600 -0.004 0.000 1.021 1420 S CA 0.950 59.124 58.200 -0.043 0.000 0.974 1420 S CB -0.368 62.806 63.200 -0.043 0.000 0.800 1420 S HN 0.336 nan 8.310 nan 0.000 0.484 1421 V N 2.044 121.951 119.914 -0.012 0.000 2.358 1421 V HA -0.087 4.033 4.120 -0.001 0.000 0.246 1421 V C 2.151 178.279 176.094 0.057 0.000 1.047 1421 V CA 1.391 63.715 62.300 0.040 0.000 1.035 1421 V CB -0.655 31.186 31.823 0.031 0.000 0.658 1421 V HN 0.416 nan 8.190 nan 0.000 0.452 1422 L N 0.128 121.354 121.223 0.005 0.000 2.044 1422 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 1422 L C 2.768 179.683 176.870 0.075 0.000 1.075 1422 L CA 1.706 56.564 54.840 0.029 0.000 0.747 1422 L CB -0.755 41.291 42.059 -0.021 0.000 0.903 1422 L HN 0.465 nan 8.230 nan 0.000 0.435 1423 S N -0.015 115.701 115.700 0.028 0.000 2.383 1423 S HA -0.233 4.237 4.470 -0.001 0.000 0.229 1423 S C 1.584 176.204 174.600 0.034 0.000 1.030 1423 S CA 1.916 60.127 58.200 0.017 0.000 1.002 1423 S CB -0.308 62.888 63.200 -0.006 0.000 0.829 1423 S HN 0.381 nan 8.310 nan 0.000 0.467 1424 D N -0.487 119.949 120.400 0.061 0.000 2.224 1424 D HA 0.013 4.652 4.640 -0.001 0.000 0.205 1424 D C 1.494 177.864 176.300 0.116 0.000 0.965 1424 D CA 0.961 55.006 54.000 0.075 0.000 0.852 1424 D CB -0.458 40.395 40.800 0.089 0.000 0.947 1424 D HN 0.632 nan 8.370 nan 0.000 0.494 1425 Y N 2.104 122.412 120.300 0.012 0.000 2.133 1425 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 1425 Y C 1.885 177.772 175.900 -0.020 0.000 1.134 1425 Y CA 1.433 59.534 58.100 0.000 0.000 1.133 1425 Y CB 0.028 38.439 38.460 -0.082 0.000 0.987 1425 Y HN -0.270 nan 8.280 nan 0.000 0.502 1426 K N 0.249 120.582 120.400 -0.111 0.000 2.074 1426 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 1426 K C 2.362 178.861 176.600 -0.168 0.000 1.048 1426 K CA 1.766 57.939 56.287 -0.191 0.000 0.926 1426 K CB -0.956 31.508 32.500 -0.060 0.000 0.713 1426 K HN 0.538 nan 8.250 nan 0.000 0.444 1427 S N 0.494 116.139 115.700 -0.091 0.000 2.414 1427 S HA 0.054 4.524 4.470 -0.001 0.000 0.227 1427 S C 2.251 176.807 174.600 -0.073 0.000 1.022 1427 S CA 0.743 58.903 58.200 -0.067 0.000 0.958 1427 S CB -0.002 63.179 63.200 -0.032 0.000 0.797 1427 S HN 0.251 nan 8.310 nan 0.000 0.493 1428 A N 2.129 124.904 122.820 -0.075 0.000 2.019 1428 A HA 0.223 4.542 4.320 -0.001 0.000 0.219 1428 A C 2.141 179.660 177.584 -0.108 0.000 1.164 1428 A CA 1.047 53.051 52.037 -0.056 0.000 0.644 1428 A CB -0.851 18.154 19.000 0.007 0.000 0.805 1428 A HN 0.584 nan 8.150 nan 0.000 0.449 1429 L N -1.153 119.938 121.223 -0.220 0.000 2.642 1429 L HA -0.088 4.251 4.340 -0.001 0.000 0.236 1429 L C 1.826 178.624 176.870 -0.119 0.000 1.169 1429 L CA 0.792 55.504 54.840 -0.213 0.000 0.851 1429 L CB -0.775 41.084 42.059 -0.333 0.000 0.968 1429 L HN 0.531 nan 8.230 nan 0.000 0.453 1430 R N 0.063 120.510 120.500 -0.089 0.000 2.587 1430 R HA 0.594 4.933 4.340 -0.001 0.000 0.283 1430 R C -0.802 175.476 176.300 -0.038 0.000 1.472 1430 R CA 0.286 56.352 56.100 -0.057 0.000 1.578 1430 R CB -0.563 29.706 30.300 -0.052 0.000 1.130 1430 R HN 0.045 nan 8.270 nan 0.000 0.602 1431 F N 0.000 119.932 119.950 -0.030 0.000 2.286 1431 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 1431 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 1431 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 1431 F HN 0.000 nan 8.300 nan 0.000 0.574