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 1mij_1_A DATA FIRST_RESID 1245 DATA SEQUENCE SSTLTPXHLR KAKLXFFWVR YPSSAVLKXY FPDIKFNKNN TAQLVKWFSN DATA SEQUENCE FREFYYIQXE KYARQAVTEX XXXXXXXXXX XXSELYRVLN LHYNRNNHIE DATA SEQUENCE VPQNFRFVVE STLREFFRAI QGGKDTEQSW KKSIYKIISR XDDPVPEYFK DATA SEQUENCE SP 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 1245 S HA 0.000 nan 4.470 nan 0.000 0.327 1245 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1245 S CA 0.000 58.206 58.200 0.011 0.000 1.107 1245 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1246 S N 0.870 116.539 115.700 -0.052 0.000 2.578 1246 S HA 0.281 4.818 4.470 0.111 0.000 0.231 1246 S C -0.145 174.387 174.600 -0.113 0.000 0.994 1246 S CA -0.076 58.055 58.200 -0.114 0.000 0.956 1246 S CB 0.496 63.644 63.200 -0.087 0.000 0.870 1246 S HN 0.668 nan 8.310 nan 0.000 0.494 1247 T N 3.094 117.622 114.554 -0.043 0.000 2.744 1247 T HA 0.432 4.849 4.350 0.111 0.000 0.291 1247 T C 0.029 174.770 174.700 0.069 0.000 0.957 1247 T CA -0.291 61.806 62.100 -0.006 0.000 1.002 1247 T CB 0.680 69.562 68.868 0.023 0.000 0.919 1247 T HN 0.177 nan 8.240 nan 0.000 0.468 1248 L N 3.780 125.035 121.223 0.053 0.000 2.439 1248 L HA 0.421 4.828 4.340 0.111 0.000 0.269 1248 L C 1.278 178.357 176.870 0.347 0.000 1.179 1248 L CA -0.328 54.665 54.840 0.255 0.000 0.828 1248 L CB 0.541 42.633 42.059 0.055 0.000 1.106 1248 L HN 0.738 nan 8.230 nan 0.000 0.467 1249 T N -0.157 114.666 114.554 0.448 0.000 2.888 1249 T HA 0.616 5.033 4.350 0.111 0.000 0.288 1249 T C -2.601 172.168 174.700 0.115 0.000 1.063 1249 T CA -2.028 60.147 62.100 0.125 0.000 1.010 1249 T CB 1.967 70.764 68.868 -0.117 0.000 1.214 1249 T HN 0.205 nan 8.240 nan 0.000 0.533 1253 L N 2.180 123.515 121.223 0.187 0.000 2.046 1253 L HA 0.022 4.428 4.340 0.111 0.000 0.208 1253 L C 2.560 179.363 176.870 -0.112 0.000 1.077 1253 L CA 2.122 56.721 54.840 -0.402 0.000 0.747 1253 L CB -0.525 41.099 42.059 -0.725 0.000 0.896 1253 L HN 0.120 nan 8.230 nan 0.000 0.432 1254 R N -0.375 120.110 120.500 -0.024 0.000 2.081 1254 R HA -0.222 4.185 4.340 0.111 0.000 0.235 1254 R C 2.467 178.843 176.300 0.127 0.000 1.131 1254 R CA 1.893 57.995 56.100 0.003 0.000 0.960 1254 R CB -0.225 30.089 30.300 0.024 0.000 0.856 1254 R HN 0.436 nan 8.270 nan 0.000 0.436 1255 K N -0.139 120.418 120.400 0.261 0.000 2.057 1255 K HA -0.102 4.285 4.320 0.111 0.000 0.206 1255 K C 1.927 178.807 176.600 0.467 0.000 1.050 1255 K CA 1.363 57.886 56.287 0.393 0.000 0.935 1255 K CB -0.160 32.597 32.500 0.428 0.000 0.715 1255 K HN 0.217 nan 8.250 nan 0.000 0.439 1256 A N 1.621 124.774 122.820 0.556 0.000 1.908 1256 A HA -0.208 4.178 4.320 0.111 0.000 0.218 1256 A C 1.937 179.646 177.584 0.208 0.000 1.181 1256 A CA 1.877 54.282 52.037 0.614 0.000 0.627 1256 A CB -0.429 18.980 19.000 0.682 0.000 0.818 1256 A HN 0.354 nan 8.150 nan 0.000 0.445 1257 K N -0.523 119.812 120.400 -0.109 0.000 2.057 1257 K HA -0.009 4.378 4.320 0.111 0.000 0.207 1257 K C 0.717 177.157 176.600 -0.267 0.000 1.049 1257 K CA 0.600 56.535 56.287 -0.585 0.000 0.931 1257 K CB -0.458 31.699 32.500 -0.572 0.000 0.714 1257 K HN 0.450 nan 8.250 nan 0.000 0.440 1261 F N -0.096 119.661 119.950 -0.322 0.000 2.546 1261 F HA -0.171 4.408 4.527 0.087 0.000 0.298 1261 F C 1.636 177.042 175.800 -0.657 0.000 1.120 1261 F CA 1.066 58.564 58.000 -0.837 0.000 1.456 1261 F CB -0.058 38.334 39.000 -1.013 0.000 1.088 1261 F HN 0.183 nan 8.300 nan 0.000 0.572 1262 W N -0.725 120.546 121.300 -0.049 0.000 3.178 1262 W HA 0.284 4.936 4.660 -0.012 0.000 0.241 1262 W C -0.186 176.254 176.519 -0.133 0.000 1.122 1262 W CA 0.251 57.554 57.345 -0.070 0.000 1.595 1262 W CB 0.084 29.450 29.460 -0.157 0.000 0.918 1262 W HN -0.425 nan 8.180 nan 0.000 0.700 1263 V N 0.038 119.981 119.914 0.048 0.000 2.443 1263 V HA 0.539 4.726 4.120 0.111 0.000 0.293 1263 V C 0.233 176.265 176.094 -0.103 0.000 1.021 1263 V CA -0.710 61.560 62.300 -0.050 0.000 0.848 1263 V CB 2.002 33.755 31.823 -0.117 0.000 0.998 1263 V HN -0.179 nan 8.190 nan 0.000 0.424 1264 R N 2.680 123.059 120.500 -0.203 0.000 2.206 1264 R HA 0.371 4.778 4.340 0.111 0.000 0.198 1264 R C -0.122 176.056 176.300 -0.203 0.000 0.986 1264 R CA 0.890 56.804 56.100 -0.310 0.000 1.029 1264 R CB 0.061 30.065 30.300 -0.493 0.000 0.966 1264 R HN 0.847 nan 8.270 nan 0.000 0.487 1265 Y N 1.248 121.534 120.300 -0.023 0.000 2.495 1265 Y HA 0.354 4.953 4.550 0.083 0.000 0.362 1265 Y C -2.129 173.701 175.900 -0.116 0.000 0.956 1265 Y CA -3.049 55.038 58.100 -0.022 0.000 1.127 1265 Y CB 0.517 38.979 38.460 0.003 0.000 1.173 1265 Y HN -0.060 nan 8.280 nan 0.000 0.639 1266 P HA 0.108 nan 4.420 nan 0.000 0.275 1266 P C 0.102 177.312 177.300 -0.150 0.000 1.227 1266 P CA 0.087 63.040 63.100 -0.244 0.000 0.781 1266 P CB 1.688 33.053 31.700 -0.557 0.000 0.906 1267 S N 1.321 116.966 115.700 -0.091 0.000 2.632 1267 S HA 0.162 4.698 4.470 0.111 0.000 0.267 1267 S C 1.454 175.999 174.600 -0.091 0.000 1.276 1267 S CA -0.416 57.747 58.200 -0.063 0.000 0.998 1267 S CB 0.446 63.621 63.200 -0.042 0.000 0.953 1267 S HN 0.388 nan 8.310 nan 0.000 0.547 1268 S N 1.163 116.810 115.700 -0.089 0.000 2.383 1268 S HA -0.113 4.424 4.470 0.111 0.000 0.229 1268 S C 2.228 176.718 174.600 -0.183 0.000 1.030 1268 S CA 1.277 59.396 58.200 -0.135 0.000 1.002 1268 S CB -1.081 62.049 63.200 -0.118 0.000 0.829 1268 S HN 0.897 nan 8.310 nan 0.000 0.467 1269 A N 1.036 123.780 122.820 -0.126 0.000 1.902 1269 A HA -0.067 4.320 4.320 0.111 0.000 0.217 1269 A C 2.344 179.884 177.584 -0.073 0.000 1.181 1269 A CA 1.596 53.565 52.037 -0.113 0.000 0.623 1269 A CB -0.913 18.046 19.000 -0.068 0.000 0.818 1269 A HN 0.350 nan 8.150 nan 0.000 0.443 1270 V N 0.194 120.088 119.914 -0.033 0.000 2.295 1270 V HA -0.274 3.913 4.120 0.111 0.000 0.246 1270 V C 2.590 178.769 176.094 0.142 0.000 1.049 1270 V CA 2.037 64.372 62.300 0.059 0.000 1.024 1270 V CB -0.810 31.000 31.823 -0.022 0.000 0.648 1270 V HN 0.584 nan 8.190 nan 0.000 0.447 1271 L N -0.749 120.499 121.223 0.042 0.000 2.042 1271 L HA -0.168 4.239 4.340 0.111 0.000 0.210 1271 L C 1.608 178.581 176.870 0.171 0.000 1.076 1271 L CA 1.363 56.319 54.840 0.193 0.000 0.749 1271 L CB -0.596 41.491 42.059 0.047 0.000 0.893 1271 L HN 0.296 nan 8.230 nan 0.000 0.432 1275 F N 2.557 122.663 119.950 0.261 0.000 2.597 1275 F HA 0.404 4.994 4.527 0.105 0.000 0.336 1275 F C -1.797 174.161 175.800 0.263 0.000 1.432 1275 F CA -1.945 56.227 58.000 0.287 0.000 1.120 1275 F CB 0.864 40.093 39.000 0.382 0.000 1.253 1275 F HN -0.185 nan 8.300 nan 0.000 0.546 1276 P HA -0.182 nan 4.420 nan 0.000 0.226 1276 P C 0.790 178.193 177.300 0.173 0.000 1.146 1276 P CA 1.384 64.589 63.100 0.175 0.000 0.773 1276 P CB 0.157 31.896 31.700 0.066 0.000 0.772 1277 D N -0.648 119.867 120.400 0.192 0.000 2.340 1277 D HA -0.009 4.698 4.640 0.111 0.000 0.220 1277 D C 0.887 177.255 176.300 0.114 0.000 1.039 1277 D CA -0.178 53.915 54.000 0.155 0.000 0.866 1277 D CB -0.121 40.794 40.800 0.192 0.000 0.913 1277 D HN 0.278 nan 8.370 nan 0.000 0.523 1278 I N -0.136 120.479 120.570 0.075 0.000 2.441 1278 I HA 0.253 4.490 4.170 0.111 0.000 0.295 1278 I C -0.830 175.229 176.117 -0.097 0.000 0.994 1278 I CA -0.965 60.250 61.300 -0.142 0.000 1.144 1278 I CB 1.625 39.297 38.000 -0.547 0.000 1.314 1278 I HN -0.363 nan 8.210 nan 0.000 0.445 1279 K N 7.604 127.943 120.400 -0.103 0.000 2.183 1279 K HA 0.267 4.654 4.320 0.111 0.000 0.272 1279 K C -1.026 175.536 176.600 -0.063 0.000 1.113 1279 K CA -0.341 55.942 56.287 -0.006 0.000 0.949 1279 K CB 0.133 32.630 32.500 -0.005 0.000 1.365 1279 K HN 0.365 nan 8.250 nan 0.000 0.420 1280 F N 2.699 122.625 119.950 -0.039 0.000 2.563 1280 F HA -0.034 4.560 4.527 0.112 0.000 0.363 1280 F C 1.045 176.814 175.800 -0.053 0.000 1.123 1280 F CA 0.429 58.392 58.000 -0.062 0.000 1.307 1280 F CB 0.323 39.288 39.000 -0.059 0.000 1.115 1280 F HN 0.599 nan 8.300 nan 0.000 0.592 1281 N N -0.271 118.482 118.700 0.089 0.000 2.972 1281 N HA 0.248 5.054 4.740 0.111 0.000 0.262 1281 N C 0.104 175.629 175.510 0.025 0.000 1.478 1281 N CA -1.067 52.006 53.050 0.038 0.000 0.841 1281 N CB 0.937 39.418 38.487 -0.009 0.000 1.512 1281 N HN 0.382 nan 8.380 nan 0.000 0.548 1282 K N -0.214 120.188 120.400 0.004 0.000 2.074 1282 K HA -0.262 4.125 4.320 0.111 0.000 0.209 1282 K C 1.286 177.867 176.600 -0.032 0.000 1.048 1282 K CA 1.798 58.080 56.287 -0.008 0.000 0.926 1282 K CB -0.288 32.205 32.500 -0.012 0.000 0.713 1282 K HN 0.612 nan 8.250 nan 0.000 0.444 1283 N N 1.366 120.037 118.700 -0.048 0.000 2.051 1283 N HA -0.195 4.611 4.740 0.111 0.000 0.192 1283 N C 1.405 176.839 175.510 -0.127 0.000 1.049 1283 N CA 2.075 55.079 53.050 -0.077 0.000 0.845 1283 N CB -0.525 37.919 38.487 -0.072 0.000 1.031 1283 N HN 0.364 nan 8.380 nan 0.000 0.425 1284 N N -0.103 118.502 118.700 -0.159 0.000 2.289 1284 N HA -0.081 4.726 4.740 0.111 0.000 0.184 1284 N C 1.520 176.880 175.510 -0.250 0.000 1.016 1284 N CA 1.665 54.554 53.050 -0.267 0.000 0.872 1284 N CB -1.113 37.165 38.487 -0.349 0.000 0.973 1284 N HN 0.160 nan 8.380 nan 0.000 0.433 1285 T N -0.019 114.492 114.554 -0.072 0.000 2.737 1285 T HA 0.042 4.459 4.350 0.111 0.000 0.265 1285 T C 1.953 176.615 174.700 -0.063 0.000 1.038 1285 T CA 1.609 63.748 62.100 0.066 0.000 1.144 1285 T CB -0.559 68.384 68.868 0.125 0.000 0.866 1285 T HN 0.531 nan 8.240 nan 0.000 0.434 1286 A N 1.012 123.778 122.820 -0.090 0.000 1.930 1286 A HA -0.122 4.265 4.320 0.111 0.000 0.217 1286 A C 2.239 179.709 177.584 -0.190 0.000 1.175 1286 A CA 1.757 53.732 52.037 -0.104 0.000 0.627 1286 A CB -0.663 18.291 19.000 -0.077 0.000 0.815 1286 A HN 0.576 nan 8.150 nan 0.000 0.443 1287 Q N -0.541 119.089 119.800 -0.283 0.000 2.084 1287 Q HA -0.105 4.302 4.340 0.111 0.000 0.202 1287 Q C 2.022 177.525 176.000 -0.828 0.000 0.978 1287 Q CA 1.428 56.945 55.803 -0.477 0.000 0.844 1287 Q CB -0.196 28.254 28.738 -0.480 0.000 0.898 1287 Q HN 0.663 nan 8.270 nan 0.000 0.426 1288 L N -0.059 120.736 121.223 -0.714 0.000 2.056 1288 L HA -0.150 4.256 4.340 0.111 0.000 0.207 1288 L C 2.288 179.040 176.870 -0.196 0.000 1.078 1288 L CA 0.796 55.237 54.840 -0.664 0.000 0.749 1288 L CB -0.124 41.696 42.059 -0.398 0.000 0.901 1288 L HN 0.179 nan 8.230 nan 0.000 0.433 1289 V N -0.007 119.838 119.914 -0.115 0.000 2.407 1289 V HA -0.291 3.896 4.120 0.111 0.000 0.248 1289 V C 2.473 178.574 176.094 0.011 0.000 1.055 1289 V CA 1.842 64.148 62.300 0.011 0.000 1.049 1289 V CB -0.507 31.304 31.823 -0.020 0.000 0.662 1289 V HN 0.389 nan 8.190 nan 0.000 0.455 1290 K N -0.599 119.744 120.400 -0.095 0.000 2.097 1290 K HA -0.182 4.205 4.320 0.111 0.000 0.206 1290 K C 1.787 178.366 176.600 -0.036 0.000 1.049 1290 K CA 1.477 57.727 56.287 -0.061 0.000 0.933 1290 K CB -0.399 32.049 32.500 -0.087 0.000 0.717 1290 K HN 0.465 nan 8.250 nan 0.000 0.442 1291 W N 0.172 121.293 121.300 -0.300 0.000 2.335 1291 W HA -0.110 4.612 4.660 0.104 0.000 0.311 1291 W C 1.950 177.737 176.519 -1.221 0.000 1.213 1291 W CA 0.929 57.829 57.345 -0.742 0.000 1.274 1291 W CB -1.274 27.742 29.460 -0.739 0.000 1.148 1291 W HN 0.037 nan 8.180 nan 0.000 0.498 1292 F N 0.178 119.879 119.950 -0.416 0.000 2.269 1292 F HA -0.207 4.386 4.527 0.111 0.000 0.301 1292 F C 2.737 178.473 175.800 -0.107 0.000 1.082 1292 F CA 1.805 59.676 58.000 -0.215 0.000 1.360 1292 F CB -1.037 38.004 39.000 0.067 0.000 1.041 1292 F HN -0.219 nan 8.300 nan 0.000 0.512 1293 S N 0.039 115.755 115.700 0.026 0.000 2.383 1293 S HA -0.159 4.377 4.470 0.111 0.000 0.227 1293 S C 2.075 176.693 174.600 0.029 0.000 1.026 1293 S CA 1.419 59.642 58.200 0.037 0.000 0.981 1293 S CB -0.283 62.937 63.200 0.034 0.000 0.818 1293 S HN 0.307 nan 8.310 nan 0.000 0.472 1294 N N 1.160 119.826 118.700 -0.057 0.000 2.142 1294 N HA 0.001 4.808 4.740 0.111 0.000 0.186 1294 N C 1.547 177.130 175.510 0.120 0.000 1.023 1294 N CA 1.438 54.488 53.050 0.000 0.000 0.852 1294 N CB -0.791 37.653 38.487 -0.071 0.000 0.998 1294 N HN 0.550 nan 8.380 nan 0.000 0.424 1295 F N 1.485 121.386 119.950 -0.082 0.000 2.095 1295 F HA -0.146 4.442 4.527 0.103 0.000 0.298 1295 F C 2.505 178.214 175.800 -0.151 0.000 1.104 1295 F CA 0.638 58.469 58.000 -0.282 0.000 1.232 1295 F CB -0.072 38.458 39.000 -0.784 0.000 0.987 1295 F HN 0.005 nan 8.300 nan 0.000 0.475 1296 R N 0.300 120.932 120.500 0.220 0.000 2.081 1296 R HA -0.198 4.209 4.340 0.111 0.000 0.235 1296 R C 2.053 178.544 176.300 0.318 0.000 1.131 1296 R CA 1.591 57.848 56.100 0.261 0.000 0.960 1296 R CB -0.585 29.800 30.300 0.142 0.000 0.856 1296 R HN 0.396 nan 8.270 nan 0.000 0.436 1297 E N 0.336 120.701 120.200 0.275 0.000 2.049 1297 E HA -0.246 4.171 4.350 0.111 0.000 0.198 1297 E C 1.737 178.494 176.600 0.262 0.000 1.007 1297 E CA 1.407 57.969 56.400 0.271 0.000 0.809 1297 E CB -0.164 29.651 29.700 0.192 0.000 0.749 1297 E HN 0.227 nan 8.360 nan 0.000 0.450 1298 F N 0.324 120.331 119.950 0.096 0.000 2.134 1298 F HA -0.235 4.356 4.527 0.106 0.000 0.299 1298 F C 2.138 177.981 175.800 0.073 0.000 1.097 1298 F CA 1.871 59.868 58.000 -0.005 0.000 1.264 1298 F CB -0.669 38.199 39.000 -0.220 0.000 1.001 1298 F HN 0.171 nan 8.300 nan 0.000 0.479 1299 Y N -0.315 120.049 120.300 0.106 0.000 2.097 1299 Y HA -0.344 4.287 4.550 0.135 0.000 0.282 1299 Y C 2.252 178.071 175.900 -0.135 0.000 1.152 1299 Y CA 2.324 60.442 58.100 0.030 0.000 1.136 1299 Y CB -1.089 37.482 38.460 0.185 0.000 0.975 1299 Y HN 0.176 nan 8.280 nan 0.000 0.498 1300 Y N -0.353 120.034 120.300 0.144 0.000 2.274 1300 Y HA -0.233 4.384 4.550 0.113 0.000 0.290 1300 Y C 2.458 178.232 175.900 -0.211 0.000 1.145 1300 Y CA 1.168 59.264 58.100 -0.007 0.000 1.203 1300 Y CB -0.243 38.403 38.460 0.310 0.000 0.984 1300 Y HN 0.154 nan 8.280 nan 0.000 0.533 1301 I N -0.530 120.030 120.570 -0.017 0.000 2.226 1301 I HA -0.262 3.975 4.170 0.111 0.000 0.245 1301 I C 1.332 177.309 176.117 -0.233 0.000 1.100 1301 I CA 0.746 61.984 61.300 -0.103 0.000 1.374 1301 I CB -0.311 37.626 38.000 -0.105 0.000 1.057 1301 I HN 0.242 nan 8.210 nan 0.000 0.413 1305 K N 0.262 120.596 120.400 -0.110 0.000 2.009 1305 K HA -0.165 4.222 4.320 0.111 0.000 0.210 1305 K C 1.710 178.211 176.600 -0.166 0.000 1.049 1305 K CA 1.994 58.211 56.287 -0.117 0.000 0.929 1305 K CB -0.213 32.204 32.500 -0.139 0.000 0.714 1305 K HN 0.127 nan 8.250 nan 0.000 0.440 1306 Y N 0.166 120.389 120.300 -0.128 0.000 2.373 1306 Y HA -0.062 4.557 4.550 0.115 0.000 0.293 1306 Y C 2.274 178.168 175.900 -0.009 0.000 1.129 1306 Y CA 1.030 59.081 58.100 -0.082 0.000 1.226 1306 Y CB -0.266 38.117 38.460 -0.129 0.000 1.000 1306 Y HN 0.228 nan 8.280 nan 0.000 0.549 1307 A N 0.203 123.098 122.820 0.125 0.000 1.898 1307 A HA -0.153 4.233 4.320 0.111 0.000 0.216 1307 A C 2.260 179.941 177.584 0.161 0.000 1.181 1307 A CA 1.323 53.492 52.037 0.221 0.000 0.620 1307 A CB -0.433 18.729 19.000 0.270 0.000 0.819 1307 A HN 0.354 nan 8.150 nan 0.000 0.442 1308 R N -0.706 119.831 120.500 0.061 0.000 2.096 1308 R HA -0.132 4.275 4.340 0.111 0.000 0.235 1308 R C 2.484 178.777 176.300 -0.012 0.000 1.127 1308 R CA 1.495 57.596 56.100 0.001 0.000 0.968 1308 R CB -0.312 29.976 30.300 -0.020 0.000 0.861 1308 R HN 0.674 nan 8.270 nan 0.000 0.440 1309 Q N 0.135 119.916 119.800 -0.033 0.000 2.002 1309 Q HA -0.199 4.208 4.340 0.111 0.000 0.204 1309 Q C 2.272 178.295 176.000 0.039 0.000 0.988 1309 Q CA 1.892 57.666 55.803 -0.048 0.000 0.843 1309 Q CB -0.246 28.412 28.738 -0.132 0.000 0.908 1309 Q HN 0.374 nan 8.270 nan 0.000 0.420 1310 A N 0.157 123.052 122.820 0.125 0.000 1.903 1310 A HA -0.224 4.163 4.320 0.111 0.000 0.219 1310 A C 2.293 180.048 177.584 0.284 0.000 1.191 1310 A CA 2.040 54.223 52.037 0.242 0.000 0.638 1310 A CB -0.999 18.235 19.000 0.391 0.000 0.823 1310 A HN 0.276 nan 8.150 nan 0.000 0.451 1311 V N -0.656 119.364 119.914 0.177 0.000 2.307 1311 V HA -0.204 3.983 4.120 0.111 0.000 0.245 1311 V C 2.637 178.727 176.094 -0.006 0.000 1.045 1311 V CA 2.376 64.661 62.300 -0.024 0.000 1.024 1311 V CB -1.302 30.363 31.823 -0.264 0.000 0.651 1311 V HN 0.599 nan 8.190 nan 0.000 0.449 1312 T N -0.627 113.921 114.554 -0.011 0.000 2.977 1312 T HA -0.073 4.344 4.350 0.111 0.000 0.271 1312 T C 0.862 175.564 174.700 0.003 0.000 1.105 1312 T CA 0.841 62.930 62.100 -0.018 0.000 1.116 1312 T CB -0.155 68.695 68.868 -0.030 0.000 0.878 1312 T HN 0.440 nan 8.240 nan 0.000 0.509 1328 E N 1.640 121.891 120.200 0.085 0.000 2.152 1328 E HA -0.034 4.383 4.350 0.111 0.000 0.192 1328 E C 2.002 178.581 176.600 -0.036 0.000 0.983 1328 E CA 1.283 57.736 56.400 0.088 0.000 0.818 1328 E CB -0.383 29.426 29.700 0.181 0.000 0.758 1328 E HN 0.455 nan 8.360 nan 0.000 0.467 1329 L N 0.701 121.741 121.223 -0.305 0.000 2.017 1329 L HA -0.159 4.248 4.340 0.111 0.000 0.208 1329 L C 2.144 178.817 176.870 -0.329 0.000 1.073 1329 L CA 1.774 56.181 54.840 -0.722 0.000 0.745 1329 L CB -0.733 40.675 42.059 -1.084 0.000 0.894 1329 L HN 0.100 nan 8.230 nan 0.000 0.432 1330 Y N -0.568 119.685 120.300 -0.078 0.000 2.293 1330 Y HA -0.193 4.419 4.550 0.103 0.000 0.291 1330 Y C 2.857 178.814 175.900 0.095 0.000 1.137 1330 Y CA 1.494 59.626 58.100 0.052 0.000 1.202 1330 Y CB -0.193 38.294 38.460 0.045 0.000 0.990 1330 Y HN 0.196 nan 8.280 nan 0.000 0.537 1331 R N -0.121 120.496 120.500 0.196 0.000 2.092 1331 R HA -0.134 4.273 4.340 0.111 0.000 0.231 1331 R C 1.971 178.364 176.300 0.156 0.000 1.119 1331 R CA 1.408 57.601 56.100 0.154 0.000 0.970 1331 R CB -0.367 29.999 30.300 0.111 0.000 0.864 1331 R HN 0.179 nan 8.270 nan 0.000 0.440 1332 V N 1.273 121.265 119.914 0.129 0.000 2.307 1332 V HA -0.238 3.949 4.120 0.111 0.000 0.245 1332 V C 2.345 178.602 176.094 0.271 0.000 1.045 1332 V CA 1.616 64.015 62.300 0.164 0.000 1.024 1332 V CB -0.368 31.518 31.823 0.106 0.000 0.651 1332 V HN 0.327 nan 8.190 nan 0.000 0.449 1333 L N 0.103 121.511 121.223 0.308 0.000 2.017 1333 L HA -0.196 4.211 4.340 0.111 0.000 0.208 1333 L C 2.436 179.651 176.870 0.575 0.000 1.073 1333 L CA 2.085 57.258 54.840 0.556 0.000 0.745 1333 L CB -0.788 41.655 42.059 0.640 0.000 0.894 1333 L HN 0.389 nan 8.230 nan 0.000 0.432 1334 N N 0.290 119.270 118.700 0.467 0.000 2.166 1334 N HA -0.198 4.609 4.740 0.111 0.000 0.186 1334 N C 1.694 177.350 175.510 0.243 0.000 1.019 1334 N CA 0.884 54.182 53.050 0.413 0.000 0.856 1334 N CB -0.106 38.548 38.487 0.278 0.000 0.993 1334 N HN 0.117 nan 8.380 nan 0.000 0.426 1335 L N -0.184 121.139 121.223 0.167 0.000 2.083 1335 L HA -0.113 4.294 4.340 0.111 0.000 0.209 1335 L C 2.063 178.919 176.870 -0.023 0.000 1.083 1335 L CA 1.848 56.728 54.840 0.066 0.000 0.752 1335 L CB -0.919 41.178 42.059 0.064 0.000 0.899 1335 L HN 0.330 nan 8.230 nan 0.000 0.433 1336 H N -1.911 117.056 119.070 -0.172 0.000 2.333 1336 H HA -0.100 4.521 4.556 0.108 0.000 0.302 1336 H C 1.501 176.457 175.328 -0.621 0.000 1.075 1336 H CA 2.304 58.039 56.048 -0.520 0.000 1.348 1336 H CB -0.126 29.105 29.762 -0.885 0.000 1.393 1336 H HN 0.470 nan 8.280 nan 0.000 0.509 1337 Y N -1.802 118.344 120.300 -0.257 0.000 2.500 1337 Y HA 0.162 4.793 4.550 0.134 0.000 0.270 1337 Y C 0.787 176.525 175.900 -0.269 0.000 1.134 1337 Y CA 0.257 58.058 58.100 -0.499 0.000 1.293 1337 Y CB 0.547 38.524 38.460 -0.805 0.000 1.063 1337 Y HN 0.171 nan 8.280 nan 0.000 0.534 1338 N N -0.007 118.754 118.700 0.102 0.000 2.646 1338 N HA 0.110 4.917 4.740 0.111 0.000 0.296 1338 N C 0.891 176.434 175.510 0.055 0.000 1.886 1338 N CA -0.152 53.011 53.050 0.189 0.000 0.855 1338 N CB 0.033 38.796 38.487 0.460 0.000 1.336 1338 N HN -0.115 nan 8.380 nan 0.000 0.496 1339 R N 0.876 121.351 120.500 -0.041 0.000 2.115 1339 R HA -0.004 4.403 4.340 0.111 0.000 0.239 1339 R C 0.618 176.855 176.300 -0.104 0.000 1.133 1339 R CA 2.127 58.181 56.100 -0.077 0.000 0.935 1339 R CB -0.698 29.533 30.300 -0.115 0.000 0.853 1339 R HN 0.488 nan 8.270 nan 0.000 0.433 1340 N N 0.380 118.967 118.700 -0.188 0.000 2.515 1340 N HA -0.057 4.750 4.740 0.111 0.000 0.191 1340 N C -0.339 174.912 175.510 -0.432 0.000 1.182 1340 N CA 0.410 53.238 53.050 -0.369 0.000 0.879 1340 N CB -0.075 38.053 38.487 -0.598 0.000 0.984 1340 N HN 0.315 nan 8.380 nan 0.000 0.453 1341 N N 0.464 119.035 118.700 -0.215 0.000 2.740 1341 N HA -0.212 4.595 4.740 0.111 0.000 0.248 1341 N C 0.287 175.746 175.510 -0.086 0.000 1.062 1341 N CA 0.332 53.325 53.050 -0.096 0.000 0.704 1341 N CB -0.963 37.482 38.487 -0.071 0.000 0.968 1341 N HN 0.425 nan 8.380 nan 0.000 0.547 1342 H N -0.840 118.266 119.070 0.061 0.000 2.389 1342 H HA 0.103 4.724 4.556 0.109 0.000 0.299 1342 H C 1.292 176.651 175.328 0.052 0.000 1.081 1342 H CA 1.596 57.669 56.048 0.042 0.000 1.345 1342 H CB 0.150 29.937 29.762 0.041 0.000 1.393 1342 H HN 0.662 nan 8.280 nan 0.000 0.520 1343 I N -1.241 119.465 120.570 0.226 0.000 2.910 1343 I HA 0.370 4.607 4.170 0.111 0.000 0.310 1343 I C 0.175 176.346 176.117 0.091 0.000 1.043 1343 I CA -1.197 60.220 61.300 0.195 0.000 1.053 1343 I CB 2.495 40.716 38.000 0.368 0.000 1.242 1343 I HN -0.163 nan 8.210 nan 0.000 0.452 1344 E N 2.919 123.156 120.200 0.061 0.000 2.283 1344 E HA 0.313 4.730 4.350 0.111 0.000 0.278 1344 E C -1.039 175.465 176.600 -0.160 0.000 1.027 1344 E CA -0.764 55.617 56.400 -0.032 0.000 0.843 1344 E CB 1.673 31.373 29.700 -0.001 0.000 1.062 1344 E HN 0.571 nan 8.360 nan 0.000 0.401 1345 V N 7.413 127.147 119.914 -0.299 0.000 2.458 1345 V HA 0.081 4.268 4.120 0.111 0.000 0.287 1345 V C -1.703 174.171 176.094 -0.367 0.000 1.009 1345 V CA -0.932 61.029 62.300 -0.564 0.000 1.091 1345 V CB 0.159 31.718 31.823 -0.439 0.000 0.960 1345 V HN 0.724 nan 8.190 nan 0.000 0.476 1346 P HA 0.088 nan 4.420 nan 0.000 0.271 1346 P C 0.285 177.508 177.300 -0.128 0.000 1.216 1346 P CA -0.265 62.684 63.100 -0.253 0.000 0.776 1346 P CB 1.144 32.558 31.700 -0.477 0.000 0.881 1347 Q N 2.833 122.601 119.800 -0.053 0.000 2.135 1347 Q HA -0.195 4.212 4.340 0.111 0.000 0.204 1347 Q C 1.498 177.519 176.000 0.036 0.000 0.981 1347 Q CA 1.991 57.786 55.803 -0.013 0.000 0.856 1347 Q CB -0.667 28.067 28.738 -0.006 0.000 0.902 1347 Q HN 0.388 nan 8.270 nan 0.000 0.425 1348 N N -0.750 117.966 118.700 0.027 0.000 2.309 1348 N HA -0.124 4.683 4.740 0.111 0.000 0.182 1348 N C 1.250 176.827 175.510 0.111 0.000 1.018 1348 N CA 0.801 53.899 53.050 0.079 0.000 0.876 1348 N CB -0.384 38.137 38.487 0.058 0.000 0.972 1348 N HN 0.290 nan 8.380 nan 0.000 0.434 1349 F N 2.208 122.088 119.950 -0.117 0.000 2.186 1349 F HA 0.010 4.580 4.527 0.071 0.000 0.299 1349 F C 2.174 178.019 175.800 0.076 0.000 1.090 1349 F CA 1.069 59.024 58.000 -0.075 0.000 1.307 1349 F CB -0.001 38.912 39.000 -0.146 0.000 1.019 1349 F HN -0.119 nan 8.300 nan 0.000 0.489 1350 R N -1.000 119.549 120.500 0.083 0.000 2.081 1350 R HA -0.197 4.210 4.340 0.111 0.000 0.235 1350 R C 2.233 178.586 176.300 0.087 0.000 1.131 1350 R CA 1.794 57.953 56.100 0.097 0.000 0.960 1350 R CB -0.969 29.361 30.300 0.051 0.000 0.856 1350 R HN 0.361 nan 8.270 nan 0.000 0.436 1351 F N 1.138 121.069 119.950 -0.032 0.000 2.171 1351 F HA -0.162 4.414 4.527 0.082 0.000 0.300 1351 F C 1.986 177.767 175.800 -0.033 0.000 1.090 1351 F CA 1.080 59.068 58.000 -0.019 0.000 1.293 1351 F CB -0.157 38.837 39.000 -0.009 0.000 1.013 1351 F HN -0.280 nan 8.300 nan 0.000 0.486 1352 V N -0.728 119.128 119.914 -0.098 0.000 2.358 1352 V HA -0.256 3.931 4.120 0.111 0.000 0.246 1352 V C 2.401 178.383 176.094 -0.186 0.000 1.047 1352 V CA 1.526 63.719 62.300 -0.178 0.000 1.035 1352 V CB -0.678 31.064 31.823 -0.134 0.000 0.658 1352 V HN 0.230 nan 8.190 nan 0.000 0.452 1353 V N 0.167 119.918 119.914 -0.271 0.000 2.295 1353 V HA -0.274 3.913 4.120 0.111 0.000 0.246 1353 V C 2.436 178.432 176.094 -0.165 0.000 1.049 1353 V CA 2.234 64.390 62.300 -0.240 0.000 1.024 1353 V CB -0.653 30.956 31.823 -0.356 0.000 0.648 1353 V HN 0.639 nan 8.190 nan 0.000 0.447 1354 E N 0.074 120.191 120.200 -0.138 0.000 2.085 1354 E HA -0.190 4.227 4.350 0.111 0.000 0.194 1354 E C 2.369 178.874 176.600 -0.158 0.000 0.994 1354 E CA 1.638 57.968 56.400 -0.117 0.000 0.801 1354 E CB -0.276 29.380 29.700 -0.073 0.000 0.743 1354 E HN 0.508 nan 8.360 nan 0.000 0.453 1355 S N 0.390 115.917 115.700 -0.289 0.000 2.383 1355 S HA -0.117 4.420 4.470 0.111 0.000 0.227 1355 S C 2.135 176.707 174.600 -0.048 0.000 1.026 1355 S CA 1.404 59.443 58.200 -0.268 0.000 0.981 1355 S CB -0.246 62.673 63.200 -0.469 0.000 0.818 1355 S HN 0.293 nan 8.310 nan 0.000 0.472 1356 T N 2.875 117.448 114.554 0.032 0.000 2.737 1356 T HA 0.084 4.501 4.350 0.111 0.000 0.265 1356 T C 1.783 176.665 174.700 0.303 0.000 1.038 1356 T CA 0.821 63.063 62.100 0.237 0.000 1.144 1356 T CB -0.416 68.637 68.868 0.310 0.000 0.866 1356 T HN 0.228 nan 8.240 nan 0.000 0.434 1357 L N 0.433 121.733 121.223 0.127 0.000 2.042 1357 L HA -0.137 4.270 4.340 0.111 0.000 0.210 1357 L C 2.965 179.969 176.870 0.224 0.000 1.076 1357 L CA 1.485 56.409 54.840 0.140 0.000 0.749 1357 L CB -0.466 41.596 42.059 0.005 0.000 0.893 1357 L HN 0.170 nan 8.230 nan 0.000 0.432 1358 R N -0.506 120.067 120.500 0.122 0.000 2.096 1358 R HA -0.154 4.253 4.340 0.111 0.000 0.235 1358 R C 2.277 178.693 176.300 0.193 0.000 1.127 1358 R CA 1.077 57.252 56.100 0.125 0.000 0.968 1358 R CB -0.139 30.177 30.300 0.027 0.000 0.861 1358 R HN 0.334 nan 8.270 nan 0.000 0.440 1359 E N 0.012 120.309 120.200 0.163 0.000 2.051 1359 E HA -0.165 4.252 4.350 0.111 0.000 0.192 1359 E C 1.869 178.538 176.600 0.114 0.000 0.991 1359 E CA 1.290 57.745 56.400 0.092 0.000 0.799 1359 E CB -0.240 29.465 29.700 0.008 0.000 0.748 1359 E HN 0.260 nan 8.360 nan 0.000 0.449 1360 F N -0.067 119.986 119.950 0.172 0.000 2.146 1360 F HA -0.133 4.458 4.527 0.105 0.000 0.298 1360 F C 2.246 178.173 175.800 0.212 0.000 1.096 1360 F CA 0.843 58.980 58.000 0.228 0.000 1.275 1360 F CB -0.481 38.646 39.000 0.212 0.000 1.008 1360 F HN 0.007 nan 8.300 nan 0.000 0.480 1361 F N 1.094 121.198 119.950 0.256 0.000 2.095 1361 F HA -0.210 4.384 4.527 0.110 0.000 0.298 1361 F C 2.515 178.369 175.800 0.090 0.000 1.104 1361 F CA 1.683 59.769 58.000 0.143 0.000 1.232 1361 F CB -0.341 38.717 39.000 0.097 0.000 0.987 1361 F HN -0.236 nan 8.300 nan 0.000 0.475 1362 R N 0.105 120.764 120.500 0.265 0.000 2.073 1362 R HA -0.160 4.247 4.340 0.111 0.000 0.234 1362 R C 2.459 178.761 176.300 0.003 0.000 1.134 1362 R CA 1.285 57.459 56.100 0.124 0.000 0.952 1362 R CB -1.005 29.374 30.300 0.131 0.000 0.850 1362 R HN 0.410 nan 8.270 nan 0.000 0.433 1363 A N 1.417 124.259 122.820 0.036 0.000 1.865 1363 A HA -0.171 4.216 4.320 0.111 0.000 0.217 1363 A C 2.197 179.710 177.584 -0.118 0.000 1.191 1363 A CA 1.394 53.434 52.037 0.005 0.000 0.623 1363 A CB -0.566 18.527 19.000 0.155 0.000 0.826 1363 A HN 0.184 nan 8.150 nan 0.000 0.444 1364 I N -0.762 119.738 120.570 -0.117 0.000 2.142 1364 I HA -0.301 3.936 4.170 0.111 0.000 0.240 1364 I C 2.832 178.791 176.117 -0.263 0.000 1.078 1364 I CA 1.839 63.006 61.300 -0.222 0.000 1.343 1364 I CB -0.441 37.470 38.000 -0.148 0.000 1.046 1364 I HN 0.525 nan 8.210 nan 0.000 0.405 1365 Q N 1.042 120.631 119.800 -0.351 0.000 2.181 1365 Q HA -0.172 4.235 4.340 0.111 0.000 0.205 1365 Q C 1.934 177.814 176.000 -0.200 0.000 0.980 1365 Q CA 1.684 57.274 55.803 -0.355 0.000 0.862 1365 Q CB -0.183 28.237 28.738 -0.529 0.000 0.905 1365 Q HN 0.571 nan 8.270 nan 0.000 0.429 1366 G N -1.019 107.686 108.800 -0.158 0.000 3.088 1366 G HA2 0.196 4.223 3.960 0.111 0.000 0.212 1366 G HA3 0.196 4.223 3.960 0.111 0.000 0.212 1366 G C 0.820 175.644 174.900 -0.126 0.000 1.173 1366 G CA 0.224 45.258 45.100 -0.109 0.000 0.779 1366 G HN 0.554 nan 8.290 nan 0.000 0.540 1367 G N 0.574 109.272 108.800 -0.170 0.000 2.203 1367 G HA2 -0.323 3.704 3.960 0.111 0.000 0.263 1367 G HA3 -0.323 3.704 3.960 0.111 0.000 0.263 1367 G C 1.101 175.870 174.900 -0.218 0.000 1.012 1367 G CA 0.871 45.856 45.100 -0.191 0.000 0.749 1367 G HN 0.564 nan 8.290 nan 0.000 0.512 1368 K N 0.239 120.505 120.400 -0.223 0.000 2.432 1368 K HA 0.023 4.410 4.320 0.111 0.000 0.196 1368 K C 1.878 178.228 176.600 -0.417 0.000 1.038 1368 K CA 0.819 56.982 56.287 -0.207 0.000 0.986 1368 K CB 0.000 32.446 32.500 -0.091 0.000 0.782 1368 K HN 0.609 nan 8.250 nan 0.000 0.485 1369 D N 0.659 120.600 120.400 -0.764 0.000 2.392 1369 D HA -0.109 4.598 4.640 0.111 0.000 0.228 1369 D C 1.181 176.840 176.300 -1.067 0.000 1.003 1369 D CA 0.971 53.950 54.000 -1.700 0.000 0.917 1369 D CB -0.264 39.492 40.800 -1.740 0.000 0.890 1369 D HN 0.137 nan 8.370 nan 0.000 0.532 1370 T N -3.117 111.118 114.554 -0.532 0.000 3.122 1370 T HA 0.131 4.547 4.350 0.111 0.000 0.250 1370 T C 0.510 175.105 174.700 -0.176 0.000 1.067 1370 T CA -0.490 61.435 62.100 -0.293 0.000 0.966 1370 T CB 0.113 68.863 68.868 -0.197 0.000 1.002 1370 T HN 0.088 nan 8.240 nan 0.000 0.542 1371 E N 1.650 121.746 120.200 -0.173 0.000 2.250 1371 E HA 0.333 4.750 4.350 0.111 0.000 0.269 1371 E C -0.313 176.344 176.600 0.094 0.000 1.018 1371 E CA -1.025 55.357 56.400 -0.029 0.000 0.873 1371 E CB 0.725 30.421 29.700 -0.008 0.000 1.134 1371 E HN 0.184 nan 8.360 nan 0.000 0.403 1372 Q N 0.593 120.444 119.800 0.085 0.000 2.327 1372 Q HA 0.066 4.473 4.340 0.111 0.000 0.254 1372 Q C -0.022 176.045 176.000 0.112 0.000 0.952 1372 Q CA 0.063 55.932 55.803 0.111 0.000 0.884 1372 Q CB 1.174 29.946 28.738 0.058 0.000 1.224 1372 Q HN 0.766 nan 8.270 nan 0.000 0.422 1373 S N -0.059 115.694 115.700 0.088 0.000 3.581 1373 S HA -0.150 4.386 4.470 0.111 0.000 0.354 1373 S C 0.726 175.293 174.600 -0.056 0.000 1.059 1373 S CA 1.027 59.210 58.200 -0.027 0.000 1.060 1373 S CB -2.108 61.073 63.200 -0.032 0.000 0.908 1373 S HN 0.867 nan 8.310 nan 0.000 0.475 1374 W N 1.269 122.477 121.300 -0.153 0.000 2.425 1374 W HA 0.109 4.839 4.660 0.116 0.000 0.277 1374 W C 1.042 177.371 176.519 -0.316 0.000 1.231 1374 W CA 1.029 58.259 57.345 -0.192 0.000 1.248 1374 W CB -0.734 28.634 29.460 -0.154 0.000 1.117 1374 W HN 0.440 nan 8.180 nan 0.000 0.568 1375 K N 0.551 120.288 120.400 -1.104 0.000 2.400 1375 K HA -0.030 4.357 4.320 0.111 0.000 0.194 1375 K C 2.032 177.850 176.600 -1.304 0.000 1.033 1375 K CA 0.322 55.748 56.287 -1.434 0.000 1.021 1375 K CB 0.117 31.613 32.500 -1.672 0.000 0.808 1375 K HN -0.153 nan 8.250 nan 0.000 0.505 1376 K N 0.761 120.694 120.400 -0.778 0.000 2.057 1376 K HA -0.100 4.286 4.320 0.111 0.000 0.207 1376 K C 2.200 178.608 176.600 -0.320 0.000 1.049 1376 K CA 1.727 57.728 56.287 -0.477 0.000 0.931 1376 K CB -0.540 31.834 32.500 -0.210 0.000 0.714 1376 K HN 0.164 nan 8.250 nan 0.000 0.440 1377 S N 1.132 116.666 115.700 -0.277 0.000 2.399 1377 S HA -0.096 4.441 4.470 0.111 0.000 0.231 1377 S C 2.201 176.691 174.600 -0.184 0.000 1.022 1377 S CA 0.938 59.033 58.200 -0.174 0.000 0.983 1377 S CB -0.594 62.528 63.200 -0.130 0.000 0.803 1377 S HN 0.222 nan 8.310 nan 0.000 0.480 1378 I N 0.255 120.629 120.570 -0.327 0.000 2.233 1378 I HA -0.140 4.097 4.170 0.111 0.000 0.243 1378 I C 2.473 178.574 176.117 -0.027 0.000 1.093 1378 I CA 1.497 62.641 61.300 -0.259 0.000 1.380 1378 I CB -0.649 37.017 38.000 -0.558 0.000 1.067 1378 I HN 0.286 nan 8.210 nan 0.000 0.413 1379 Y N 1.488 121.690 120.300 -0.163 0.000 2.114 1379 Y HA -0.296 4.321 4.550 0.111 0.000 0.282 1379 Y C 2.725 178.582 175.900 -0.072 0.000 1.165 1379 Y CA 0.857 58.933 58.100 -0.040 0.000 1.148 1379 Y CB -0.376 38.039 38.460 -0.076 0.000 0.972 1379 Y HN 0.109 nan 8.280 nan 0.000 0.504 1380 K N 0.449 120.880 120.400 0.053 0.000 2.044 1380 K HA -0.215 4.172 4.320 0.111 0.000 0.210 1380 K C 1.860 178.438 176.600 -0.036 0.000 1.049 1380 K CA 1.936 58.202 56.287 -0.034 0.000 0.927 1380 K CB -0.368 32.109 32.500 -0.038 0.000 0.713 1380 K HN 0.349 nan 8.250 nan 0.000 0.443 1381 I N 1.049 121.618 120.570 -0.001 0.000 2.179 1381 I HA -0.268 3.968 4.170 0.111 0.000 0.242 1381 I C 2.108 178.252 176.117 0.045 0.000 1.088 1381 I CA 0.910 62.219 61.300 0.015 0.000 1.357 1381 I CB -0.310 37.701 38.000 0.017 0.000 1.051 1381 I HN 0.117 nan 8.210 nan 0.000 0.409 1382 I N 0.840 121.481 120.570 0.118 0.000 2.439 1382 I HA -0.185 4.052 4.170 0.111 0.000 0.251 1382 I C 2.791 178.966 176.117 0.096 0.000 1.139 1382 I CA 1.542 62.952 61.300 0.183 0.000 1.438 1382 I CB -1.485 36.772 38.000 0.428 0.000 1.085 1382 I HN 0.310 nan 8.210 nan 0.000 0.427 1383 S N 0.824 116.436 115.700 -0.147 0.000 2.469 1383 S HA -0.041 4.495 4.470 0.111 0.000 0.238 1383 S C 1.319 175.807 174.600 -0.186 0.000 0.998 1383 S CA 0.246 58.126 58.200 -0.533 0.000 0.957 1383 S CB -0.082 62.510 63.200 -1.013 0.000 0.764 1383 S HN 0.346 nan 8.310 nan 0.000 0.514 1387 D N 0.036 120.495 120.400 0.098 0.000 2.228 1387 D HA 0.572 5.279 4.640 0.111 0.000 0.247 1387 D C -2.441 173.932 176.300 0.122 0.000 0.995 1387 D CA -1.702 52.388 54.000 0.150 0.000 0.903 1387 D CB 1.655 42.609 40.800 0.257 0.000 1.205 1387 D HN -0.094 nan 8.370 nan 0.000 0.459 1388 P HA 0.070 nan 4.420 nan 0.000 0.268 1388 P C -0.745 176.460 177.300 -0.157 0.000 1.204 1388 P CA -0.292 62.798 63.100 -0.017 0.000 0.768 1388 P CB 0.628 32.340 31.700 0.020 0.000 0.842 1389 V N 6.547 126.207 119.914 -0.425 0.000 2.572 1389 V HA 0.109 4.296 4.120 0.111 0.000 0.291 1389 V C -1.856 173.880 176.094 -0.597 0.000 1.039 1389 V CA -1.339 60.453 62.300 -0.847 0.000 1.055 1389 V CB 0.177 31.071 31.823 -1.548 0.000 0.969 1389 V HN 0.570 nan 8.190 nan 0.000 0.482 1390 P HA 0.046 nan 4.420 nan 0.000 0.265 1390 P C 0.796 177.932 177.300 -0.273 0.000 1.193 1390 P CA 0.024 62.773 63.100 -0.585 0.000 0.765 1390 P CB 0.511 31.521 31.700 -1.149 0.000 0.823 1391 E N 2.343 122.489 120.200 -0.091 0.000 2.171 1391 E HA -0.226 4.191 4.350 0.111 0.000 0.197 1391 E C 1.709 178.317 176.600 0.013 0.000 0.997 1391 E CA 1.671 58.075 56.400 0.006 0.000 0.810 1391 E CB -0.738 28.964 29.700 0.003 0.000 0.738 1391 E HN 0.674 nan 8.360 nan 0.000 0.467 1392 Y N -1.261 119.058 120.300 0.032 0.000 2.384 1392 Y HA -0.122 4.504 4.550 0.126 0.000 0.289 1392 Y C 1.955 177.812 175.900 -0.073 0.000 1.152 1392 Y CA 0.484 58.553 58.100 -0.052 0.000 1.258 1392 Y CB -1.237 37.150 38.460 -0.121 0.000 0.979 1392 Y HN -0.123 nan 8.280 nan 0.000 0.549 1393 F N 1.271 121.127 119.950 -0.157 0.000 2.365 1393 F HA -0.042 4.567 4.527 0.137 0.000 0.300 1393 F C 2.046 177.841 175.800 -0.009 0.000 1.090 1393 F CA 1.347 59.319 58.000 -0.048 0.000 1.408 1393 F CB -0.172 38.740 39.000 -0.146 0.000 1.060 1393 F HN 0.039 nan 8.300 nan 0.000 0.534 1394 K N -0.043 120.430 120.400 0.122 0.000 2.366 1394 K HA -0.013 4.373 4.320 0.111 0.000 0.198 1394 K C 0.887 177.493 176.600 0.011 0.000 1.044 1394 K CA 0.583 56.869 56.287 -0.003 0.000 0.973 1394 K CB -0.163 32.260 32.500 -0.128 0.000 0.767 1394 K HN 0.172 nan 8.250 nan 0.000 0.475 1395 S N 2.119 117.836 115.700 0.029 0.000 2.549 1395 S HA 0.242 4.778 4.470 0.111 0.000 0.279 1395 S C -2.109 172.501 174.600 0.017 0.000 1.321 1395 S CA -1.500 56.711 58.200 0.018 0.000 1.054 1395 S CB 0.622 63.832 63.200 0.016 0.000 0.899 1395 S HN -0.076 nan 8.310 nan 0.000 0.497 1396 P HA 0.000 nan 4.420 nan 0.000 0.216 1396 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1396 P CB 0.000 31.716 31.700 0.027 0.000 0.726