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 1xpx_1_A DATA FIRST_RESID 1245 DATA SEQUENCE SSTLTPMHLR KAKLMFFWVR YPSSAVLKMY FPDIKFNKNN TAQLVKWFSN DATA SEQUENCE FREFYYIQME KYARQAVTEX XXXXXXXXXX XXSELYRVLN LHYNRNNHIE DATA SEQUENCE VPQNFRFVVE STLREFFRAI QGGKDTEQSW KKSIYKIISR MDDPVPEYFK DATA SEQUENCE SPNFLEQ 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 0.000 174.580 174.600 -0.034 0.000 1.055 1245 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1245 S CB 0.000 63.255 63.200 0.091 0.000 0.593 1246 S N 1.777 117.443 115.700 -0.058 0.000 2.506 1246 S HA 0.264 4.734 4.470 0.000 0.000 0.219 1246 S C 0.669 175.187 174.600 -0.137 0.000 1.031 1246 S CA 0.628 58.764 58.200 -0.106 0.000 0.911 1246 S CB -0.138 63.019 63.200 -0.072 0.000 0.812 1246 S HN 1.105 nan 8.310 nan 0.000 0.497 1247 T N 1.242 115.733 114.554 -0.104 0.000 2.895 1247 T HA 0.673 5.023 4.350 0.000 0.000 0.283 1247 T C -0.293 174.313 174.700 -0.157 0.000 1.014 1247 T CA -0.913 61.115 62.100 -0.120 0.000 1.037 1247 T CB 1.224 70.040 68.868 -0.088 0.000 1.006 1247 T HN 0.226 nan 8.240 nan 0.000 0.468 1248 L N 3.752 124.888 121.223 -0.147 0.000 2.385 1248 L HA 0.304 4.644 4.340 0.000 0.000 0.281 1248 L C 1.411 178.166 176.870 -0.191 0.000 1.106 1248 L CA -0.662 54.103 54.840 -0.125 0.000 0.856 1248 L CB 0.144 42.194 42.059 -0.015 0.000 1.186 1248 L HN 0.946 nan 8.230 nan 0.000 0.453 1249 T N 0.146 114.302 114.554 -0.663 0.000 2.874 1249 T HA 0.276 4.626 4.350 0.000 0.000 0.281 1249 T C -1.801 172.852 174.700 -0.079 0.000 0.994 1249 T CA -1.863 60.032 62.100 -0.341 0.000 1.015 1249 T CB 1.397 70.034 68.868 -0.385 0.000 1.028 1249 T HN 0.282 nan 8.240 nan 0.000 0.523 1250 P HA 0.013 nan 4.420 nan 0.000 0.226 1250 P C 1.274 178.576 177.300 0.004 0.000 1.146 1250 P CA 1.096 64.182 63.100 -0.024 0.000 0.773 1250 P CB -0.090 31.583 31.700 -0.045 0.000 0.772 1251 M N -2.827 116.826 119.600 0.089 0.000 2.287 1251 M HA -0.060 4.420 4.480 0.000 0.000 0.266 1251 M C 1.853 178.334 176.300 0.302 0.000 1.079 1251 M CA 1.194 56.573 55.300 0.130 0.000 1.146 1251 M CB -0.819 31.870 32.600 0.148 0.000 1.374 1251 M HN -0.014 nan 8.290 nan 0.000 0.435 1252 H N 0.567 119.783 119.070 0.243 0.000 2.390 1252 H HA -0.158 4.398 4.556 0.000 0.000 0.298 1252 H C 1.875 177.492 175.328 0.481 0.000 1.106 1252 H CA 1.547 57.903 56.048 0.513 0.000 1.297 1252 H CB -0.558 29.546 29.762 0.570 0.000 1.375 1252 H HN 0.197 nan 8.280 nan 0.000 0.509 1253 L N 0.568 121.916 121.223 0.208 0.000 2.023 1253 L HA -0.053 4.287 4.340 0.000 0.000 0.205 1253 L C 2.460 179.254 176.870 -0.127 0.000 1.073 1253 L CA 1.554 56.164 54.840 -0.384 0.000 0.745 1253 L CB -0.545 41.048 42.059 -0.777 0.000 0.900 1253 L HN -0.036 nan 8.230 nan 0.000 0.435 1254 R N -0.326 120.113 120.500 -0.101 0.000 2.133 1254 R HA -0.253 4.087 4.340 0.000 0.000 0.247 1254 R C 2.444 178.737 176.300 -0.012 0.000 1.151 1254 R CA 2.143 58.163 56.100 -0.132 0.000 0.971 1254 R CB -0.264 29.940 30.300 -0.160 0.000 0.866 1254 R HN 0.440 nan 8.270 nan 0.000 0.447 1255 K N -0.442 120.054 120.400 0.160 0.000 2.001 1255 K HA -0.100 4.220 4.320 0.000 0.000 0.208 1255 K C 1.970 178.840 176.600 0.450 0.000 1.048 1255 K CA 1.351 57.854 56.287 0.360 0.000 0.932 1255 K CB -0.186 32.578 32.500 0.440 0.000 0.715 1255 K HN 0.201 nan 8.250 nan 0.000 0.437 1256 A N 1.927 125.076 122.820 0.548 0.000 1.892 1256 A HA -0.232 4.088 4.320 0.000 0.000 0.218 1256 A C 1.967 179.707 177.584 0.259 0.000 1.188 1256 A CA 2.056 54.499 52.037 0.677 0.000 0.631 1256 A CB -0.528 19.007 19.000 0.891 0.000 0.822 1256 A HN 0.393 nan 8.150 nan 0.000 0.447 1257 K N -0.476 119.806 120.400 -0.197 0.000 2.074 1257 K HA -0.121 4.199 4.320 0.000 0.000 0.209 1257 K C 1.914 178.239 176.600 -0.459 0.000 1.048 1257 K CA 1.504 57.309 56.287 -0.803 0.000 0.926 1257 K CB -0.456 31.591 32.500 -0.755 0.000 0.713 1257 K HN 0.497 nan 8.250 nan 0.000 0.444 1258 L N 0.574 121.718 121.223 -0.132 0.000 2.017 1258 L HA -0.192 4.148 4.340 0.000 0.000 0.208 1258 L C 2.578 179.553 176.870 0.175 0.000 1.073 1258 L CA 1.276 56.123 54.840 0.012 0.000 0.745 1258 L CB -0.398 41.949 42.059 0.480 0.000 0.894 1258 L HN 0.271 nan 8.230 nan 0.000 0.432 1259 M N -1.183 118.579 119.600 0.269 0.000 2.195 1259 M HA -0.286 4.194 4.480 0.000 0.000 0.260 1259 M C 2.228 178.719 176.300 0.319 0.000 1.066 1259 M CA 1.742 57.145 55.300 0.173 0.000 1.089 1259 M CB -0.546 32.163 32.600 0.182 0.000 1.377 1259 M HN 0.172 nan 8.290 nan 0.000 0.411 1260 F N 0.408 120.367 119.950 0.015 0.000 2.373 1260 F HA -0.196 4.331 4.527 0.000 0.000 0.300 1260 F C 1.572 177.283 175.800 -0.148 0.000 1.080 1260 F CA 1.324 59.274 58.000 -0.083 0.000 1.417 1260 F CB -0.413 38.229 39.000 -0.598 0.000 1.070 1260 F HN 0.014 nan 8.300 nan 0.000 0.546 1261 F N -1.597 118.172 119.950 -0.301 0.000 2.293 1261 F HA -0.248 4.279 4.527 0.000 0.000 0.300 1261 F C 1.937 177.490 175.800 -0.412 0.000 1.086 1261 F CA 0.394 57.974 58.000 -0.700 0.000 1.375 1261 F CB -0.292 38.146 39.000 -0.936 0.000 1.045 1261 F HN 0.099 nan 8.300 nan 0.000 0.516 1262 W N -0.265 121.030 121.300 -0.007 0.000 2.808 1262 W HA 0.263 4.923 4.660 0.000 0.000 0.266 1262 W C -0.178 176.274 176.519 -0.112 0.000 1.247 1262 W CA 0.370 57.676 57.345 -0.065 0.000 1.440 1262 W CB 0.187 29.533 29.460 -0.189 0.000 1.040 1262 W HN -0.376 nan 8.180 nan 0.000 0.606 1263 V N -0.818 119.148 119.914 0.086 0.000 2.623 1263 V HA 0.525 4.645 4.120 0.000 0.000 0.304 1263 V C 0.130 176.223 176.094 -0.002 0.000 1.054 1263 V CA -0.848 61.459 62.300 0.011 0.000 0.882 1263 V CB 2.180 33.978 31.823 -0.042 0.000 1.002 1263 V HN -0.239 nan 8.190 nan 0.000 0.424 1264 R N 2.456 122.917 120.500 -0.066 0.000 2.146 1264 R HA 0.389 4.729 4.340 0.000 0.000 0.206 1264 R C -0.048 176.191 176.300 -0.102 0.000 1.049 1264 R CA 0.961 57.012 56.100 -0.082 0.000 1.029 1264 R CB -0.010 30.143 30.300 -0.246 0.000 0.949 1264 R HN 0.841 nan 8.270 nan 0.000 0.471 1265 Y N 1.643 121.973 120.300 0.050 0.000 2.553 1265 Y HA 0.362 4.912 4.550 0.000 0.000 0.369 1265 Y C -2.087 173.755 175.900 -0.097 0.000 0.964 1265 Y CA -3.175 54.932 58.100 0.012 0.000 1.156 1265 Y CB 0.380 38.856 38.460 0.027 0.000 1.218 1265 Y HN -0.059 nan 8.280 nan 0.000 0.630 1266 P HA 0.058 nan 4.420 nan 0.000 0.271 1266 P C 0.142 177.347 177.300 -0.158 0.000 1.220 1266 P CA 0.117 63.077 63.100 -0.233 0.000 0.768 1266 P CB 1.423 32.813 31.700 -0.518 0.000 0.848 1267 S N 1.364 117.012 115.700 -0.087 0.000 2.562 1267 S HA 0.036 4.506 4.470 0.000 0.000 0.281 1267 S C 1.607 176.144 174.600 -0.105 0.000 1.333 1267 S CA 0.116 58.276 58.200 -0.067 0.000 1.052 1267 S CB 0.417 63.591 63.200 -0.043 0.000 0.884 1267 S HN 0.553 nan 8.310 nan 0.000 0.506 1268 S N 3.001 118.635 115.700 -0.109 0.000 2.419 1268 S HA -0.137 4.333 4.470 0.000 0.000 0.235 1268 S C 1.971 176.467 174.600 -0.174 0.000 1.019 1268 S CA 0.870 58.974 58.200 -0.160 0.000 0.982 1268 S CB -1.148 61.965 63.200 -0.145 0.000 0.789 1268 S HN 1.169 nan 8.310 nan 0.000 0.490 1269 A N 1.310 124.061 122.820 -0.114 0.000 1.883 1269 A HA 0.036 4.356 4.320 0.000 0.000 0.217 1269 A C 2.446 179.983 177.584 -0.078 0.000 1.186 1269 A CA 1.825 53.804 52.037 -0.097 0.000 0.624 1269 A CB -1.134 17.830 19.000 -0.060 0.000 0.822 1269 A HN 0.508 nan 8.150 nan 0.000 0.444 1270 V N 0.106 119.995 119.914 -0.041 0.000 2.453 1270 V HA -0.190 3.930 4.120 0.000 0.000 0.247 1270 V C 2.535 178.701 176.094 0.121 0.000 1.048 1270 V CA 1.603 63.931 62.300 0.046 0.000 1.049 1270 V CB -0.679 31.177 31.823 0.054 0.000 0.672 1270 V HN 0.555 nan 8.190 nan 0.000 0.457 1271 L N -0.350 120.876 121.223 0.006 0.000 2.012 1271 L HA -0.259 4.081 4.340 0.000 0.000 0.210 1271 L C 2.587 179.539 176.870 0.136 0.000 1.073 1271 L CA 1.897 56.789 54.840 0.087 0.000 0.748 1271 L CB -0.737 41.261 42.059 -0.102 0.000 0.891 1271 L HN 0.303 nan 8.230 nan 0.000 0.431 1272 K N -0.141 120.111 120.400 -0.246 0.000 2.001 1272 K HA -0.216 4.104 4.320 0.000 0.000 0.214 1272 K C 2.123 178.774 176.600 0.086 0.000 1.050 1272 K CA 1.703 57.776 56.287 -0.357 0.000 0.934 1272 K CB -0.307 31.909 32.500 -0.474 0.000 0.718 1272 K HN 0.204 nan 8.250 nan 0.000 0.443 1273 M N -0.309 119.298 119.600 0.011 0.000 2.116 1273 M HA -0.247 4.233 4.480 0.000 0.000 0.255 1273 M C 1.574 177.789 176.300 -0.142 0.000 1.075 1273 M CA 1.781 57.032 55.300 -0.082 0.000 1.087 1273 M CB -0.423 32.061 32.600 -0.194 0.000 1.340 1273 M HN 0.193 nan 8.290 nan 0.000 0.402 1274 Y N -2.163 118.168 120.300 0.053 0.000 2.529 1274 Y HA 0.026 4.576 4.550 0.000 0.000 0.290 1274 Y C 0.277 176.043 175.900 -0.224 0.000 1.177 1274 Y CA 0.351 58.404 58.100 -0.080 0.000 1.305 1274 Y CB 0.065 38.437 38.460 -0.145 0.000 1.047 1274 Y HN 0.050 nan 8.280 nan 0.000 0.522 1275 F N -0.997 119.106 119.950 0.254 0.000 2.623 1275 F HA 0.347 4.874 4.527 0.000 0.000 0.361 1275 F C -1.978 173.970 175.800 0.247 0.000 1.469 1275 F CA -2.339 55.826 58.000 0.275 0.000 1.126 1275 F CB 0.627 39.905 39.000 0.464 0.000 1.221 1275 F HN -0.099 nan 8.300 nan 0.000 0.536 1276 P HA -0.193 nan 4.420 nan 0.000 0.222 1276 P C 1.211 178.594 177.300 0.139 0.000 1.142 1276 P CA 1.476 64.672 63.100 0.161 0.000 0.788 1276 P CB 0.100 31.836 31.700 0.061 0.000 0.767 1277 D N -1.574 118.905 120.400 0.132 0.000 2.347 1277 D HA -0.035 4.605 4.640 0.000 0.000 0.213 1277 D C 0.427 176.777 176.300 0.083 0.000 0.985 1277 D CA 0.402 54.460 54.000 0.096 0.000 0.879 1277 D CB -0.192 40.658 40.800 0.084 0.000 0.919 1277 D HN 0.132 nan 8.370 nan 0.000 0.526 1278 I N 1.624 122.233 120.570 0.065 0.000 2.377 1278 I HA 0.130 4.300 4.170 0.000 0.000 0.293 1278 I C 0.267 176.250 176.117 -0.223 0.000 0.987 1278 I CA -1.118 60.077 61.300 -0.175 0.000 1.185 1278 I CB 1.824 39.487 38.000 -0.563 0.000 1.341 1278 I HN -0.126 nan 8.210 nan 0.000 0.455 1279 K N 6.467 126.752 120.400 -0.190 0.000 2.257 1279 K HA 0.412 4.732 4.320 0.000 0.000 0.270 1279 K C -0.797 175.718 176.600 -0.142 0.000 1.098 1279 K CA -0.373 55.876 56.287 -0.063 0.000 0.943 1279 K CB 0.119 32.606 32.500 -0.021 0.000 1.316 1279 K HN 0.147 nan 8.250 nan 0.000 0.447 1280 F N 2.524 122.476 119.950 0.003 0.000 2.472 1280 F HA 0.113 4.640 4.527 0.000 0.000 0.312 1280 F C 0.844 176.627 175.800 -0.027 0.000 1.256 1280 F CA 0.417 58.402 58.000 -0.025 0.000 1.275 1280 F CB 0.401 39.380 39.000 -0.035 0.000 1.228 1280 F HN 0.793 nan 8.300 nan 0.000 0.567 1281 N N -2.263 116.538 118.700 0.168 0.000 3.322 1281 N HA 0.181 4.921 4.740 0.000 0.000 0.233 1281 N C -0.322 175.220 175.510 0.052 0.000 1.399 1281 N CA -0.906 52.188 53.050 0.075 0.000 0.894 1281 N CB 0.790 39.292 38.487 0.025 0.000 1.440 1281 N HN 0.093 nan 8.380 nan 0.000 0.503 1282 K N 0.224 120.638 120.400 0.023 0.000 2.137 1282 K HA -0.225 4.095 4.320 0.000 0.000 0.216 1282 K C 1.042 177.638 176.600 -0.008 0.000 1.052 1282 K CA 2.227 58.517 56.287 0.005 0.000 0.939 1282 K CB -0.632 31.867 32.500 -0.003 0.000 0.724 1282 K HN 0.549 nan 8.250 nan 0.000 0.465 1283 N N 0.493 119.184 118.700 -0.016 0.000 2.063 1283 N HA -0.140 4.600 4.740 0.000 0.000 0.192 1283 N C 1.310 176.780 175.510 -0.066 0.000 1.071 1283 N CA 1.636 54.661 53.050 -0.041 0.000 0.858 1283 N CB -1.177 37.282 38.487 -0.046 0.000 1.050 1283 N HN 0.349 nan 8.380 nan 0.000 0.434 1284 N N 0.808 119.459 118.700 -0.081 0.000 2.187 1284 N HA -0.180 4.561 4.740 0.000 0.000 0.194 1284 N C 1.379 176.844 175.510 -0.075 0.000 1.002 1284 N CA 2.217 55.182 53.050 -0.140 0.000 0.882 1284 N CB -1.341 37.023 38.487 -0.206 0.000 1.003 1284 N HN 0.246 nan 8.380 nan 0.000 0.443 1285 T N 0.050 114.645 114.554 0.069 0.000 2.737 1285 T HA 0.059 4.409 4.350 0.000 0.000 0.265 1285 T C 2.086 176.738 174.700 -0.080 0.000 1.038 1285 T CA 1.758 63.891 62.100 0.055 0.000 1.144 1285 T CB -0.722 68.164 68.868 0.029 0.000 0.866 1285 T HN 0.558 nan 8.240 nan 0.000 0.434 1286 A N 1.313 124.088 122.820 -0.076 0.000 1.908 1286 A HA -0.218 4.102 4.320 0.000 0.000 0.218 1286 A C 2.303 179.796 177.584 -0.152 0.000 1.181 1286 A CA 2.061 54.045 52.037 -0.089 0.000 0.627 1286 A CB -0.816 18.146 19.000 -0.062 0.000 0.818 1286 A HN 0.586 nan 8.150 nan 0.000 0.445 1287 Q N -0.615 119.051 119.800 -0.224 0.000 2.020 1287 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 1287 Q C 2.113 177.687 176.000 -0.710 0.000 0.982 1287 Q CA 1.518 57.088 55.803 -0.388 0.000 0.838 1287 Q CB -0.253 28.242 28.738 -0.405 0.000 0.899 1287 Q HN 0.652 nan 8.270 nan 0.000 0.423 1288 L N 0.184 120.978 121.223 -0.716 0.000 2.043 1288 L HA -0.223 4.117 4.340 0.000 0.000 0.212 1288 L C 2.340 179.074 176.870 -0.225 0.000 1.075 1288 L CA 1.178 55.590 54.840 -0.714 0.000 0.752 1288 L CB -0.212 41.616 42.059 -0.384 0.000 0.891 1288 L HN 0.207 nan 8.230 nan 0.000 0.432 1289 V N -0.304 119.521 119.914 -0.148 0.000 2.427 1289 V HA -0.287 3.833 4.120 0.000 0.000 0.248 1289 V C 2.453 178.549 176.094 0.004 0.000 1.051 1289 V CA 1.926 64.211 62.300 -0.024 0.000 1.048 1289 V CB -0.507 31.284 31.823 -0.053 0.000 0.666 1289 V HN 0.412 nan 8.190 nan 0.000 0.456 1290 K N -0.468 119.888 120.400 -0.072 0.000 2.057 1290 K HA -0.200 4.120 4.320 0.000 0.000 0.207 1290 K C 1.804 178.399 176.600 -0.009 0.000 1.049 1290 K CA 1.644 57.913 56.287 -0.030 0.000 0.931 1290 K CB -0.428 32.050 32.500 -0.036 0.000 0.714 1290 K HN 0.438 nan 8.250 nan 0.000 0.440 1291 W N 0.239 121.361 121.300 -0.297 0.000 2.317 1291 W HA -0.162 4.498 4.660 0.000 0.000 0.318 1291 W C 2.031 177.804 176.519 -1.243 0.000 1.227 1291 W CA 1.106 58.008 57.345 -0.738 0.000 1.269 1291 W CB -1.331 27.702 29.460 -0.711 0.000 1.155 1291 W HN 0.056 nan 8.180 nan 0.000 0.484 1292 F N 0.022 119.682 119.950 -0.483 0.000 2.234 1292 F HA -0.201 4.326 4.527 0.000 0.000 0.299 1292 F C 2.751 178.437 175.800 -0.190 0.000 1.087 1292 F CA 1.858 59.653 58.000 -0.342 0.000 1.340 1292 F CB -1.112 37.855 39.000 -0.054 0.000 1.031 1292 F HN -0.245 nan 8.300 nan 0.000 0.500 1293 S N 0.010 115.709 115.700 -0.001 0.000 2.368 1293 S HA -0.185 4.285 4.470 0.000 0.000 0.225 1293 S C 2.084 176.687 174.600 0.005 0.000 1.030 1293 S CA 1.542 59.752 58.200 0.015 0.000 0.999 1293 S CB -0.296 62.919 63.200 0.024 0.000 0.844 1293 S HN 0.330 nan 8.310 nan 0.000 0.459 1294 N N 0.871 119.528 118.700 -0.071 0.000 2.142 1294 N HA 0.021 4.761 4.740 0.000 0.000 0.186 1294 N C 1.561 177.134 175.510 0.105 0.000 1.023 1294 N CA 1.290 54.338 53.050 -0.004 0.000 0.852 1294 N CB -0.720 37.734 38.487 -0.055 0.000 0.998 1294 N HN 0.546 nan 8.380 nan 0.000 0.424 1295 F N 1.373 121.220 119.950 -0.173 0.000 2.161 1295 F HA -0.098 4.429 4.527 0.000 0.000 0.300 1295 F C 2.536 178.156 175.800 -0.300 0.000 1.089 1295 F CA 0.450 58.219 58.000 -0.385 0.000 1.282 1295 F CB -0.011 38.369 39.000 -1.033 0.000 1.010 1295 F HN -0.004 nan 8.300 nan 0.000 0.485 1296 R N 0.457 120.990 120.500 0.054 0.000 2.073 1296 R HA -0.167 4.174 4.340 0.000 0.000 0.234 1296 R C 2.032 178.545 176.300 0.356 0.000 1.134 1296 R CA 1.560 57.772 56.100 0.187 0.000 0.952 1296 R CB -0.451 29.933 30.300 0.141 0.000 0.850 1296 R HN 0.335 nan 8.270 nan 0.000 0.433 1297 E N -0.028 120.352 120.200 0.300 0.000 2.038 1297 E HA -0.221 4.129 4.350 0.000 0.000 0.195 1297 E C 1.685 178.454 176.600 0.280 0.000 1.000 1297 E CA 1.473 58.056 56.400 0.304 0.000 0.803 1297 E CB -0.199 29.620 29.700 0.198 0.000 0.750 1297 E HN 0.194 nan 8.360 nan 0.000 0.448 1298 F N 0.354 120.371 119.950 0.113 0.000 2.063 1298 F HA -0.351 4.176 4.527 0.000 0.000 0.298 1298 F C 2.213 178.049 175.800 0.059 0.000 1.109 1298 F CA 2.103 60.095 58.000 -0.014 0.000 1.212 1298 F CB -0.631 38.242 39.000 -0.213 0.000 0.973 1298 F HN 0.147 nan 8.300 nan 0.000 0.480 1299 Y N -0.138 120.345 120.300 0.304 0.000 2.081 1299 Y HA -0.367 4.183 4.550 0.000 0.000 0.280 1299 Y C 2.237 178.121 175.900 -0.027 0.000 1.163 1299 Y CA 2.351 60.587 58.100 0.225 0.000 1.135 1299 Y CB -1.213 37.458 38.460 0.352 0.000 0.970 1299 Y HN 0.243 nan 8.280 nan 0.000 0.498 1300 Y N -0.782 119.706 120.300 0.313 0.000 2.293 1300 Y HA -0.241 4.309 4.550 0.000 0.000 0.291 1300 Y C 2.418 178.241 175.900 -0.128 0.000 1.137 1300 Y CA 0.644 58.829 58.100 0.141 0.000 1.202 1300 Y CB -0.183 38.530 38.460 0.421 0.000 0.990 1300 Y HN 0.168 nan 8.280 nan 0.000 0.537 1301 I N 0.101 120.685 120.570 0.023 0.000 2.208 1301 I HA -0.296 3.874 4.170 0.000 0.000 0.245 1301 I C 2.142 178.097 176.117 -0.271 0.000 1.097 1301 I CA 1.462 62.694 61.300 -0.114 0.000 1.363 1301 I CB -1.180 36.718 38.000 -0.170 0.000 1.051 1301 I HN 0.336 nan 8.210 nan 0.000 0.413 1302 Q N -0.394 119.143 119.800 -0.437 0.000 2.084 1302 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 1302 Q C 2.238 178.011 176.000 -0.378 0.000 0.978 1302 Q CA 1.184 56.724 55.803 -0.440 0.000 0.844 1302 Q CB -0.435 27.982 28.738 -0.535 0.000 0.898 1302 Q HN 0.420 nan 8.270 nan 0.000 0.426 1303 M N 0.566 119.853 119.600 -0.522 0.000 2.065 1303 M HA -0.183 4.297 4.480 0.000 0.000 0.259 1303 M C 2.104 178.008 176.300 -0.660 0.000 1.069 1303 M CA 1.606 56.529 55.300 -0.628 0.000 1.110 1303 M CB -1.161 30.977 32.600 -0.770 0.000 1.328 1303 M HN 0.333 nan 8.290 nan 0.000 0.405 1304 E N 0.437 120.143 120.200 -0.824 0.000 2.160 1304 E HA -0.229 4.121 4.350 0.000 0.000 0.195 1304 E C 2.062 178.601 176.600 -0.101 0.000 0.991 1304 E CA 1.388 57.503 56.400 -0.474 0.000 0.810 1304 E CB 0.056 29.691 29.700 -0.108 0.000 0.742 1304 E HN 0.458 nan 8.360 nan 0.000 0.466 1305 K N -0.235 120.095 120.400 -0.116 0.000 1.967 1305 K HA -0.231 4.089 4.320 0.000 0.000 0.212 1305 K C 2.165 178.771 176.600 0.010 0.000 1.044 1305 K CA 1.492 57.755 56.287 -0.041 0.000 0.942 1305 K CB -0.583 31.872 32.500 -0.074 0.000 0.726 1305 K HN 0.185 nan 8.250 nan 0.000 0.440 1306 Y N 1.032 121.251 120.300 -0.135 0.000 2.096 1306 Y HA -0.366 4.184 4.550 0.000 0.000 0.278 1306 Y C 2.107 177.976 175.900 -0.051 0.000 1.192 1306 Y CA 2.225 60.265 58.100 -0.101 0.000 1.143 1306 Y CB -0.419 37.957 38.460 -0.139 0.000 0.963 1306 Y HN 0.343 nan 8.280 nan 0.000 0.505 1307 A N 0.087 123.034 122.820 0.212 0.000 1.908 1307 A HA -0.257 4.063 4.320 0.000 0.000 0.218 1307 A C 2.315 180.028 177.584 0.215 0.000 1.181 1307 A CA 2.031 54.214 52.037 0.244 0.000 0.627 1307 A CB -0.797 18.366 19.000 0.270 0.000 0.818 1307 A HN 0.564 nan 8.150 nan 0.000 0.445 1308 R N -0.336 120.249 120.500 0.141 0.000 2.062 1308 R HA -0.193 4.147 4.340 0.000 0.000 0.229 1308 R C 2.565 178.894 176.300 0.049 0.000 1.128 1308 R CA 1.752 57.917 56.100 0.109 0.000 0.960 1308 R CB -0.297 30.053 30.300 0.084 0.000 0.855 1308 R HN 0.781 nan 8.270 nan 0.000 0.432 1309 Q N -0.213 119.578 119.800 -0.016 0.000 2.181 1309 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 1309 Q C 1.682 177.630 176.000 -0.088 0.000 0.980 1309 Q CA 1.884 57.644 55.803 -0.071 0.000 0.862 1309 Q CB -0.381 28.274 28.738 -0.138 0.000 0.905 1309 Q HN 0.310 nan 8.270 nan 0.000 0.429 1310 A N 0.951 123.713 122.820 -0.097 0.000 1.854 1310 A HA -0.059 4.261 4.320 0.000 0.000 0.214 1310 A C 2.352 179.956 177.584 0.033 0.000 1.192 1310 A CA 1.358 53.335 52.037 -0.099 0.000 0.611 1310 A CB -0.964 17.962 19.000 -0.123 0.000 0.832 1310 A HN 0.234 nan 8.150 nan 0.000 0.442 1311 V N 0.045 120.073 119.914 0.190 0.000 2.222 1311 V HA -0.348 3.772 4.120 0.000 0.000 0.252 1311 V C 2.695 178.875 176.094 0.144 0.000 1.060 1311 V CA 2.773 65.261 62.300 0.314 0.000 1.027 1311 V CB -1.668 30.291 31.823 0.228 0.000 0.644 1311 V HN 0.613 nan 8.190 nan 0.000 0.448 1312 T N -0.384 114.212 114.554 0.070 0.000 2.592 1312 T HA -0.222 4.128 4.350 0.000 0.000 0.267 1312 T C 0.891 175.603 174.700 0.020 0.000 1.060 1312 T CA 1.663 63.781 62.100 0.030 0.000 1.167 1312 T CB -0.359 68.512 68.868 0.005 0.000 0.863 1312 T HN 0.669 nan 8.240 nan 0.000 0.431 1328 E N 0.699 121.033 120.200 0.223 0.000 2.393 1328 E HA -0.119 4.231 4.350 0.000 0.000 0.201 1328 E C 1.684 178.403 176.600 0.197 0.000 1.025 1328 E CA 1.363 57.877 56.400 0.190 0.000 0.856 1328 E CB -0.633 29.146 29.700 0.132 0.000 0.771 1328 E HN 0.593 nan 8.360 nan 0.000 0.526 1329 L N -0.491 120.856 121.223 0.207 0.000 2.189 1329 L HA -0.202 4.138 4.340 0.000 0.000 0.214 1329 L C 1.582 178.454 176.870 0.003 0.000 1.097 1329 L CA 1.788 56.678 54.840 0.084 0.000 0.764 1329 L CB -0.816 41.197 42.059 -0.077 0.000 0.900 1329 L HN 0.164 nan 8.230 nan 0.000 0.436 1330 Y N 0.252 120.603 120.300 0.085 0.000 2.224 1330 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 1330 Y C 2.937 178.928 175.900 0.152 0.000 1.146 1330 Y CA 2.040 60.220 58.100 0.132 0.000 1.182 1330 Y CB -0.449 38.071 38.460 0.101 0.000 0.983 1330 Y HN 0.259 nan 8.280 nan 0.000 0.524 1331 R N 0.155 120.803 120.500 0.248 0.000 2.119 1331 R HA -0.198 4.142 4.340 0.000 0.000 0.246 1331 R C 1.909 178.307 176.300 0.163 0.000 1.146 1331 R CA 2.010 58.218 56.100 0.180 0.000 0.962 1331 R CB -0.626 29.755 30.300 0.134 0.000 0.863 1331 R HN 0.233 nan 8.270 nan 0.000 0.442 1332 V N 1.495 121.500 119.914 0.152 0.000 2.216 1332 V HA -0.278 3.842 4.120 0.000 0.000 0.243 1332 V C 2.522 178.753 176.094 0.228 0.000 1.044 1332 V CA 2.034 64.432 62.300 0.164 0.000 0.995 1332 V CB -0.576 31.325 31.823 0.129 0.000 0.633 1332 V HN 0.343 nan 8.190 nan 0.000 0.446 1333 L N 0.260 121.641 121.223 0.263 0.000 2.013 1333 L HA -0.259 4.081 4.340 0.000 0.000 0.212 1333 L C 2.443 179.574 176.870 0.435 0.000 1.073 1333 L CA 2.362 57.468 54.840 0.443 0.000 0.753 1333 L CB -0.881 41.460 42.059 0.470 0.000 0.890 1333 L HN 0.456 nan 8.230 nan 0.000 0.432 1334 N N 0.213 119.136 118.700 0.371 0.000 2.223 1334 N HA -0.202 4.538 4.740 0.000 0.000 0.185 1334 N C 1.699 177.324 175.510 0.193 0.000 1.016 1334 N CA 0.853 54.112 53.050 0.349 0.000 0.863 1334 N CB -0.045 38.624 38.487 0.302 0.000 0.983 1334 N HN 0.203 nan 8.380 nan 0.000 0.429 1335 L N -0.188 121.112 121.223 0.128 0.000 2.027 1335 L HA -0.082 4.258 4.340 0.000 0.000 0.206 1335 L C 2.142 178.962 176.870 -0.084 0.000 1.074 1335 L CA 1.936 56.798 54.840 0.038 0.000 0.745 1335 L CB -1.275 40.813 42.059 0.049 0.000 0.898 1335 L HN 0.275 nan 8.230 nan 0.000 0.433 1336 H N -1.473 117.415 119.070 -0.303 0.000 2.353 1336 H HA -0.182 4.374 4.556 0.000 0.000 0.300 1336 H C 1.467 176.290 175.328 -0.843 0.000 1.090 1336 H CA 2.661 58.264 56.048 -0.742 0.000 1.327 1336 H CB -0.164 28.787 29.762 -1.352 0.000 1.383 1336 H HN 0.568 nan 8.280 nan 0.000 0.508 1337 Y N -2.399 117.662 120.300 -0.399 0.000 2.481 1337 Y HA 0.180 4.730 4.550 0.000 0.000 0.258 1337 Y C 1.136 176.784 175.900 -0.421 0.000 1.103 1337 Y CA 0.273 58.006 58.100 -0.612 0.000 1.287 1337 Y CB 0.523 38.522 38.460 -0.769 0.000 1.108 1337 Y HN 0.159 nan 8.280 nan 0.000 0.529 1338 N N 0.045 118.725 118.700 -0.034 0.000 2.536 1338 N HA 0.116 4.856 4.740 0.000 0.000 0.286 1338 N C 0.890 176.442 175.510 0.070 0.000 1.577 1338 N CA -0.132 52.969 53.050 0.085 0.000 0.883 1338 N CB -0.011 38.688 38.487 0.354 0.000 1.390 1338 N HN -0.137 nan 8.380 nan 0.000 0.491 1339 R N 0.599 121.081 120.500 -0.031 0.000 2.265 1339 R HA -0.166 4.174 4.340 0.000 0.000 0.256 1339 R C 0.120 176.449 176.300 0.048 0.000 1.120 1339 R CA 2.321 58.409 56.100 -0.019 0.000 0.956 1339 R CB -0.521 29.730 30.300 -0.082 0.000 0.925 1339 R HN 0.511 nan 8.270 nan 0.000 0.448 1340 N N -0.124 118.637 118.700 0.101 0.000 2.376 1340 N HA 0.066 4.806 4.740 0.000 0.000 0.249 1340 N C -0.551 175.083 175.510 0.207 0.000 1.140 1340 N CA 0.049 53.205 53.050 0.176 0.000 0.870 1340 N CB 0.247 38.909 38.487 0.291 0.000 1.124 1340 N HN 0.258 nan 8.380 nan 0.000 0.505 1341 N N 0.830 119.633 118.700 0.173 0.000 2.701 1341 N HA -0.254 4.486 4.740 0.000 0.000 0.252 1341 N C 0.515 176.137 175.510 0.188 0.000 1.002 1341 N CA 0.305 53.455 53.050 0.168 0.000 0.758 1341 N CB -0.678 37.872 38.487 0.105 0.000 0.937 1341 N HN 0.404 nan 8.380 nan 0.000 0.538 1342 H N -1.030 118.098 119.070 0.097 0.000 2.422 1342 H HA 0.037 4.593 4.556 0.000 0.000 0.298 1342 H C 0.796 176.209 175.328 0.141 0.000 1.098 1342 H CA 1.894 57.996 56.048 0.091 0.000 1.315 1342 H CB 0.165 29.972 29.762 0.074 0.000 1.382 1342 H HN 0.595 nan 8.280 nan 0.000 0.523 1343 I N -3.209 117.556 120.570 0.326 0.000 3.264 1343 I HA 0.326 4.496 4.170 0.000 0.000 0.315 1343 I C -0.555 175.700 176.117 0.230 0.000 1.154 1343 I CA -1.599 59.886 61.300 0.308 0.000 0.962 1343 I CB 2.027 40.317 38.000 0.484 0.000 1.265 1343 I HN -0.106 nan 8.210 nan 0.000 0.463 1344 E N 1.883 122.192 120.200 0.181 0.000 2.200 1344 E HA 0.454 4.804 4.350 0.000 0.000 0.283 1344 E C -1.081 175.489 176.600 -0.050 0.000 1.015 1344 E CA -0.868 55.573 56.400 0.068 0.000 0.819 1344 E CB 1.389 31.124 29.700 0.059 0.000 1.081 1344 E HN 0.588 nan 8.360 nan 0.000 0.397 1345 V N 8.088 127.870 119.914 -0.220 0.000 2.452 1345 V HA 0.023 4.143 4.120 0.000 0.000 0.286 1345 V C -1.684 174.172 176.094 -0.396 0.000 0.995 1345 V CA -0.751 61.204 62.300 -0.575 0.000 1.116 1345 V CB -0.290 31.272 31.823 -0.434 0.000 0.954 1345 V HN 0.735 nan 8.190 nan 0.000 0.473 1346 P HA 0.036 nan 4.420 nan 0.000 0.267 1346 P C 0.435 177.608 177.300 -0.212 0.000 1.205 1346 P CA -0.155 62.745 63.100 -0.335 0.000 0.765 1346 P CB 1.071 32.365 31.700 -0.677 0.000 0.828 1347 Q N 3.828 123.570 119.800 -0.098 0.000 2.173 1347 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 1347 Q C 1.604 177.604 176.000 -0.001 0.000 0.989 1347 Q CA 2.054 57.831 55.803 -0.042 0.000 0.872 1347 Q CB -0.560 28.161 28.738 -0.029 0.000 0.909 1347 Q HN 0.432 nan 8.270 nan 0.000 0.420 1348 N N -0.636 118.047 118.700 -0.029 0.000 2.061 1348 N HA -0.201 4.539 4.740 0.000 0.000 0.193 1348 N C 1.585 177.130 175.510 0.058 0.000 1.030 1348 N CA 1.476 54.539 53.050 0.021 0.000 0.856 1348 N CB -0.708 37.764 38.487 -0.024 0.000 1.023 1348 N HN 0.312 nan 8.380 nan 0.000 0.424 1349 F N 2.263 122.108 119.950 -0.176 0.000 2.126 1349 F HA -0.103 4.424 4.527 0.000 0.000 0.299 1349 F C 2.624 178.438 175.800 0.024 0.000 1.096 1349 F CA 1.257 59.175 58.000 -0.136 0.000 1.255 1349 F CB -0.200 38.628 39.000 -0.287 0.000 0.997 1349 F HN -0.089 nan 8.300 nan 0.000 0.479 1350 R N -1.063 119.500 120.500 0.105 0.000 2.193 1350 R HA -0.207 4.133 4.340 0.000 0.000 0.229 1350 R C 2.126 178.475 176.300 0.082 0.000 1.110 1350 R CA 1.524 57.701 56.100 0.128 0.000 0.988 1350 R CB -0.547 29.779 30.300 0.043 0.000 0.871 1350 R HN 0.420 nan 8.270 nan 0.000 0.458 1351 F N -0.233 119.674 119.950 -0.072 0.000 2.317 1351 F HA -0.013 4.514 4.527 0.000 0.000 0.293 1351 F C 1.745 177.499 175.800 -0.077 0.000 1.085 1351 F CA 0.606 58.573 58.000 -0.055 0.000 1.390 1351 F CB -0.084 38.893 39.000 -0.039 0.000 1.077 1351 F HN -0.243 nan 8.300 nan 0.000 0.517 1352 V N -0.108 119.730 119.914 -0.126 0.000 2.332 1352 V HA -0.309 3.811 4.120 0.000 0.000 0.248 1352 V C 2.412 178.354 176.094 -0.254 0.000 1.055 1352 V CA 1.738 63.910 62.300 -0.213 0.000 1.038 1352 V CB -1.167 30.518 31.823 -0.231 0.000 0.651 1352 V HN 0.246 nan 8.190 nan 0.000 0.450 1353 V N 0.037 119.751 119.914 -0.334 0.000 2.231 1353 V HA -0.270 3.850 4.120 0.000 0.000 0.248 1353 V C 2.683 178.649 176.094 -0.214 0.000 1.054 1353 V CA 2.204 64.334 62.300 -0.284 0.000 1.015 1353 V CB -0.729 30.892 31.823 -0.337 0.000 0.638 1353 V HN 0.550 nan 8.190 nan 0.000 0.444 1354 E N 0.374 120.441 120.200 -0.222 0.000 2.097 1354 E HA -0.184 4.166 4.350 0.000 0.000 0.196 1354 E C 2.440 178.909 176.600 -0.218 0.000 1.000 1354 E CA 1.756 58.035 56.400 -0.202 0.000 0.804 1354 E CB -0.702 28.875 29.700 -0.206 0.000 0.740 1354 E HN 0.619 nan 8.360 nan 0.000 0.454 1355 S N 0.667 116.144 115.700 -0.371 0.000 2.370 1355 S HA -0.136 4.334 4.470 0.000 0.000 0.226 1355 S C 2.129 176.713 174.600 -0.027 0.000 1.033 1355 S CA 1.786 59.824 58.200 -0.269 0.000 1.011 1355 S CB -0.506 62.486 63.200 -0.347 0.000 0.852 1355 S HN 0.350 nan 8.310 nan 0.000 0.457 1356 T N 2.947 117.525 114.554 0.039 0.000 2.708 1356 T HA 0.047 4.397 4.350 0.000 0.000 0.266 1356 T C 1.800 176.707 174.700 0.344 0.000 1.037 1356 T CA 0.966 63.222 62.100 0.260 0.000 1.146 1356 T CB -0.484 68.571 68.868 0.312 0.000 0.865 1356 T HN 0.233 nan 8.240 nan 0.000 0.435 1357 L N 0.319 121.624 121.223 0.136 0.000 2.083 1357 L HA -0.071 4.269 4.340 0.000 0.000 0.209 1357 L C 2.967 179.992 176.870 0.258 0.000 1.083 1357 L CA 1.285 56.219 54.840 0.157 0.000 0.752 1357 L CB -0.468 41.582 42.059 -0.016 0.000 0.899 1357 L HN 0.169 nan 8.230 nan 0.000 0.433 1358 R N -0.329 120.272 120.500 0.168 0.000 2.081 1358 R HA -0.148 4.192 4.340 0.000 0.000 0.235 1358 R C 2.255 178.698 176.300 0.238 0.000 1.131 1358 R CA 1.132 57.347 56.100 0.191 0.000 0.960 1358 R CB -0.205 30.148 30.300 0.088 0.000 0.856 1358 R HN 0.352 nan 8.270 nan 0.000 0.436 1359 E N 0.253 120.573 120.200 0.200 0.000 2.031 1359 E HA -0.166 4.185 4.350 0.000 0.000 0.193 1359 E C 1.950 178.635 176.600 0.141 0.000 0.994 1359 E CA 1.268 57.741 56.400 0.122 0.000 0.800 1359 E CB -0.341 29.387 29.700 0.046 0.000 0.752 1359 E HN 0.246 nan 8.360 nan 0.000 0.447 1360 F N 0.473 120.545 119.950 0.202 0.000 2.095 1360 F HA -0.191 4.336 4.527 0.000 0.000 0.298 1360 F C 2.311 178.249 175.800 0.230 0.000 1.104 1360 F CA 1.147 59.305 58.000 0.263 0.000 1.232 1360 F CB -0.672 38.487 39.000 0.265 0.000 0.987 1360 F HN 0.011 nan 8.300 nan 0.000 0.475 1361 F N 1.016 121.141 119.950 0.292 0.000 2.126 1361 F HA -0.225 4.302 4.527 0.000 0.000 0.299 1361 F C 2.672 178.533 175.800 0.101 0.000 1.096 1361 F CA 1.624 59.724 58.000 0.167 0.000 1.255 1361 F CB -0.477 38.602 39.000 0.132 0.000 0.997 1361 F HN -0.205 nan 8.300 nan 0.000 0.479 1362 R N 0.891 121.396 120.500 0.008 0.000 2.070 1362 R HA -0.153 4.187 4.340 0.000 0.000 0.233 1362 R C 2.282 178.493 176.300 -0.149 0.000 1.137 1362 R CA 1.598 57.626 56.100 -0.119 0.000 0.945 1362 R CB -1.093 29.212 30.300 0.008 0.000 0.845 1362 R HN 0.390 nan 8.270 nan 0.000 0.430 1363 A N 1.290 124.078 122.820 -0.053 0.000 1.858 1363 A HA -0.130 4.190 4.320 0.000 0.000 0.216 1363 A C 2.426 179.893 177.584 -0.195 0.000 1.190 1363 A CA 1.528 53.522 52.037 -0.071 0.000 0.617 1363 A CB -0.562 18.493 19.000 0.092 0.000 0.827 1363 A HN 0.355 nan 8.150 nan 0.000 0.443 1364 I N -0.704 119.769 120.570 -0.162 0.000 2.142 1364 I HA -0.305 3.865 4.170 0.000 0.000 0.240 1364 I C 2.826 178.793 176.117 -0.250 0.000 1.078 1364 I CA 1.874 63.042 61.300 -0.219 0.000 1.343 1364 I CB -0.473 37.496 38.000 -0.051 0.000 1.046 1364 I HN 0.523 nan 8.210 nan 0.000 0.405 1365 Q N 1.012 120.600 119.800 -0.354 0.000 2.297 1365 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 1365 Q C 1.763 177.603 176.000 -0.267 0.000 0.981 1365 Q CA 1.566 57.135 55.803 -0.391 0.000 0.876 1365 Q CB -0.121 28.152 28.738 -0.775 0.000 0.921 1365 Q HN 0.578 nan 8.270 nan 0.000 0.446 1366 G N -1.171 107.483 108.800 -0.243 0.000 3.284 1366 G HA2 0.233 4.193 3.960 0.000 0.000 0.236 1366 G HA3 0.233 4.193 3.960 0.000 0.000 0.236 1366 G C 0.858 175.655 174.900 -0.171 0.000 1.158 1366 G CA 0.196 45.191 45.100 -0.176 0.000 0.774 1366 G HN 0.514 nan 8.290 nan 0.000 0.545 1367 G N 1.081 109.759 108.800 -0.204 0.000 2.200 1367 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 1367 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 1367 G C 1.249 175.996 174.900 -0.255 0.000 0.986 1367 G CA 0.803 45.773 45.100 -0.217 0.000 0.677 1367 G HN 0.440 nan 8.290 nan 0.000 0.532 1368 K N 0.717 120.969 120.400 -0.246 0.000 2.643 1368 K HA 0.044 4.364 4.320 0.000 0.000 0.193 1368 K C 1.535 177.898 176.600 -0.394 0.000 1.027 1368 K CA 1.302 57.457 56.287 -0.221 0.000 1.033 1368 K CB -0.146 32.278 32.500 -0.126 0.000 0.827 1368 K HN 0.845 nan 8.250 nan 0.000 0.500 1369 D N -1.271 118.708 120.400 -0.703 0.000 2.349 1369 D HA -0.077 4.563 4.640 0.000 0.000 0.214 1369 D C 1.344 177.018 176.300 -1.045 0.000 1.063 1369 D CA 0.304 53.361 54.000 -1.571 0.000 0.847 1369 D CB 0.228 40.035 40.800 -1.656 0.000 0.933 1369 D HN 0.028 nan 8.370 nan 0.000 0.513 1370 T N -2.876 111.377 114.554 -0.501 0.000 3.014 1370 T HA 0.016 4.366 4.350 0.000 0.000 0.263 1370 T C 0.696 175.312 174.700 -0.141 0.000 1.078 1370 T CA 0.019 61.962 62.100 -0.263 0.000 1.135 1370 T CB -0.306 68.460 68.868 -0.172 0.000 0.895 1370 T HN -0.035 nan 8.240 nan 0.000 0.480 1371 E N 2.473 122.604 120.200 -0.116 0.000 2.383 1371 E HA 0.230 4.580 4.350 0.000 0.000 0.264 1371 E C 0.136 176.828 176.600 0.153 0.000 1.050 1371 E CA -0.358 56.051 56.400 0.016 0.000 0.896 1371 E CB 0.415 30.133 29.700 0.030 0.000 0.982 1371 E HN 0.378 nan 8.360 nan 0.000 0.424 1372 Q N 1.148 121.024 119.800 0.127 0.000 2.421 1372 Q HA 0.036 4.376 4.340 0.000 0.000 0.255 1372 Q C 0.162 176.251 176.000 0.150 0.000 1.013 1372 Q CA 0.283 56.177 55.803 0.152 0.000 0.895 1372 Q CB 0.637 29.423 28.738 0.080 0.000 1.271 1372 Q HN 0.828 nan 8.270 nan 0.000 0.460 1373 S N 0.007 115.762 115.700 0.091 0.000 3.491 1373 S HA -0.156 4.314 4.470 0.000 0.000 0.371 1373 S C 0.584 175.119 174.600 -0.108 0.000 0.980 1373 S CA 1.094 59.258 58.200 -0.059 0.000 1.204 1373 S CB -1.995 61.186 63.200 -0.032 0.000 0.915 1373 S HN 0.856 nan 8.310 nan 0.000 0.482 1374 W N 0.639 121.854 121.300 -0.142 0.000 2.518 1374 W HA 0.151 4.811 4.660 0.000 0.000 0.273 1374 W C 1.287 177.618 176.519 -0.313 0.000 1.247 1374 W CA 0.659 57.894 57.345 -0.183 0.000 1.288 1374 W CB -0.903 28.469 29.460 -0.145 0.000 1.107 1374 W HN 0.501 nan 8.180 nan 0.000 0.586 1375 K N 0.970 120.528 120.400 -1.402 0.000 2.209 1375 K HA -0.141 4.179 4.320 0.000 0.000 0.204 1375 K C 2.107 177.862 176.600 -1.409 0.000 1.048 1375 K CA 1.125 56.440 56.287 -1.621 0.000 0.940 1375 K CB -0.136 31.351 32.500 -1.689 0.000 0.729 1375 K HN -0.165 nan 8.250 nan 0.000 0.451 1376 K N 0.933 120.792 120.400 -0.902 0.000 2.052 1376 K HA -0.221 4.099 4.320 0.000 0.000 0.215 1376 K C 2.289 178.689 176.600 -0.332 0.000 1.053 1376 K CA 1.616 57.611 56.287 -0.487 0.000 0.934 1376 K CB -0.837 31.544 32.500 -0.198 0.000 0.717 1376 K HN 0.114 nan 8.250 nan 0.000 0.450 1377 S N 0.879 116.413 115.700 -0.276 0.000 2.368 1377 S HA -0.177 4.293 4.470 0.000 0.000 0.226 1377 S C 2.007 176.504 174.600 -0.173 0.000 1.044 1377 S CA 1.561 59.660 58.200 -0.167 0.000 1.062 1377 S CB -0.176 62.950 63.200 -0.123 0.000 0.931 1377 S HN 0.185 nan 8.310 nan 0.000 0.440 1378 I N 0.851 121.237 120.570 -0.306 0.000 2.151 1378 I HA -0.201 3.969 4.170 0.000 0.000 0.243 1378 I C 2.254 178.380 176.117 0.015 0.000 1.080 1378 I CA 1.539 62.700 61.300 -0.231 0.000 1.339 1378 I CB -2.064 35.616 38.000 -0.533 0.000 1.039 1378 I HN 0.494 nan 8.210 nan 0.000 0.409 1379 Y N 1.047 121.260 120.300 -0.145 0.000 2.128 1379 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 1379 Y C 2.851 178.712 175.900 -0.066 0.000 1.154 1379 Y CA 1.151 59.224 58.100 -0.045 0.000 1.149 1379 Y CB -0.385 38.006 38.460 -0.114 0.000 0.976 1379 Y HN 0.153 nan 8.280 nan 0.000 0.505 1380 K N 0.954 121.393 120.400 0.064 0.000 2.103 1380 K HA -0.216 4.104 4.320 0.000 0.000 0.207 1380 K C 1.775 178.362 176.600 -0.023 0.000 1.048 1380 K CA 1.590 57.859 56.287 -0.030 0.000 0.930 1380 K CB -0.307 32.174 32.500 -0.032 0.000 0.716 1380 K HN 0.329 nan 8.250 nan 0.000 0.444 1381 I N 1.050 121.632 120.570 0.020 0.000 2.202 1381 I HA -0.276 3.894 4.170 0.000 0.000 0.242 1381 I C 2.019 178.180 176.117 0.072 0.000 1.091 1381 I CA 0.714 62.036 61.300 0.037 0.000 1.368 1381 I CB -0.170 37.855 38.000 0.042 0.000 1.058 1381 I HN 0.157 nan 8.210 nan 0.000 0.410 1382 I N 0.737 121.397 120.570 0.151 0.000 2.493 1382 I HA -0.177 3.993 4.170 0.000 0.000 0.254 1382 I C 2.645 178.851 176.117 0.147 0.000 1.160 1382 I CA 1.311 62.739 61.300 0.213 0.000 1.445 1382 I CB -1.388 36.875 38.000 0.438 0.000 1.086 1382 I HN 0.266 nan 8.210 nan 0.000 0.433 1383 S N 1.323 116.999 115.700 -0.040 0.000 2.442 1383 S HA -0.123 4.347 4.470 0.000 0.000 0.236 1383 S C 1.736 176.287 174.600 -0.081 0.000 1.007 1383 S CA 0.702 58.728 58.200 -0.292 0.000 0.965 1383 S CB -0.462 62.333 63.200 -0.676 0.000 0.773 1383 S HN 0.521 nan 8.310 nan 0.000 0.504 1384 R N 0.139 120.626 120.500 -0.021 0.000 2.334 1384 R HA 0.365 4.705 4.340 0.000 0.000 0.220 1384 R C 1.083 177.409 176.300 0.043 0.000 0.917 1384 R CA 0.129 56.233 56.100 0.006 0.000 1.073 1384 R CB -0.246 30.058 30.300 0.007 0.000 1.056 1384 R HN 0.435 nan 8.270 nan 0.000 0.506 1385 M N 0.487 120.125 119.600 0.064 0.000 2.383 1385 M HA 0.093 4.573 4.480 0.000 0.000 0.247 1385 M C -0.526 175.816 176.300 0.069 0.000 1.117 1385 M CA -0.007 55.339 55.300 0.078 0.000 0.995 1385 M CB 0.436 33.089 32.600 0.087 0.000 1.480 1385 M HN -0.054 nan 8.290 nan 0.000 0.485 1386 D N 1.941 122.382 120.400 0.070 0.000 2.419 1386 D HA 0.083 4.723 4.640 0.000 0.000 0.236 1386 D C -0.597 175.745 176.300 0.071 0.000 1.165 1386 D CA 0.829 54.866 54.000 0.062 0.000 0.882 1386 D CB 0.695 41.531 40.800 0.060 0.000 1.201 1386 D HN 0.075 nan 8.370 nan 0.000 0.443 1387 D N -0.359 120.103 120.400 0.103 0.000 2.423 1387 D HA 0.406 5.046 4.640 0.000 0.000 0.235 1387 D C -2.472 173.899 176.300 0.118 0.000 1.011 1387 D CA -1.506 52.575 54.000 0.135 0.000 0.963 1387 D CB 1.268 42.192 40.800 0.206 0.000 1.349 1387 D HN -0.011 nan 8.370 nan 0.000 0.508 1388 P HA 0.102 nan 4.420 nan 0.000 0.271 1388 P C -0.684 176.513 177.300 -0.172 0.000 1.233 1388 P CA -0.269 62.823 63.100 -0.013 0.000 0.764 1388 P CB 0.518 32.224 31.700 0.010 0.000 0.825 1389 V N 7.370 127.039 119.914 -0.409 0.000 2.585 1389 V HA 0.050 4.170 4.120 0.000 0.000 0.296 1389 V C -1.722 173.894 176.094 -0.797 0.000 1.035 1389 V CA -1.147 60.560 62.300 -0.988 0.000 1.084 1389 V CB -0.206 30.767 31.823 -1.417 0.000 0.953 1389 V HN 0.574 nan 8.190 nan 0.000 0.483 1390 P HA -0.041 nan 4.420 nan 0.000 0.266 1390 P C 0.680 177.730 177.300 -0.417 0.000 1.180 1390 P CA 0.229 62.942 63.100 -0.645 0.000 0.765 1390 P CB 0.616 31.826 31.700 -0.816 0.000 0.806 1391 E N 2.137 122.217 120.200 -0.201 0.000 2.077 1391 E HA -0.208 4.142 4.350 0.000 0.000 0.193 1391 E C 1.407 177.937 176.600 -0.118 0.000 0.989 1391 E CA 1.554 57.893 56.400 -0.102 0.000 0.800 1391 E CB -0.888 28.796 29.700 -0.026 0.000 0.746 1391 E HN 0.621 nan 8.360 nan 0.000 0.452 1392 Y N -2.119 118.160 120.300 -0.036 0.000 2.680 1392 Y HA 0.031 4.581 4.550 0.000 0.000 0.303 1392 Y C 1.148 176.872 175.900 -0.292 0.000 1.166 1392 Y CA 0.095 58.125 58.100 -0.117 0.000 1.344 1392 Y CB -0.870 37.512 38.460 -0.130 0.000 1.002 1392 Y HN -0.074 nan 8.280 nan 0.000 0.537 1393 F N 1.072 120.551 119.950 -0.784 0.000 2.780 1393 F HA 0.131 4.658 4.527 0.000 0.000 0.299 1393 F C 1.790 177.417 175.800 -0.287 0.000 1.146 1393 F CA 0.617 58.129 58.000 -0.814 0.000 1.428 1393 F CB 0.067 38.609 39.000 -0.763 0.000 1.115 1393 F HN 0.041 nan 8.300 nan 0.000 0.583 1394 K N -0.843 119.526 120.400 -0.051 0.000 2.262 1394 K HA 0.043 4.363 4.320 0.000 0.000 0.200 1394 K C 1.090 177.683 176.600 -0.011 0.000 1.049 1394 K CA 0.210 56.450 56.287 -0.078 0.000 0.979 1394 K CB 0.005 32.392 32.500 -0.187 0.000 0.773 1394 K HN -0.040 nan 8.250 nan 0.000 0.474 1395 S N 2.208 117.926 115.700 0.030 0.000 2.546 1395 S HA 0.035 4.505 4.470 0.000 0.000 0.290 1395 S C -1.859 172.809 174.600 0.113 0.000 1.262 1395 S CA -1.326 56.920 58.200 0.077 0.000 1.083 1395 S CB 0.614 63.883 63.200 0.115 0.000 0.859 1395 S HN -0.066 nan 8.310 nan 0.000 0.495 1396 P HA -0.130 nan 4.420 nan 0.000 0.217 1396 P C 0.979 178.321 177.300 0.070 0.000 1.151 1396 P CA 1.121 64.259 63.100 0.064 0.000 0.849 1396 P CB 0.047 31.774 31.700 0.044 0.000 0.787 1397 N N -1.622 117.124 118.700 0.076 0.000 2.453 1397 N HA -0.136 4.604 4.740 0.000 0.000 0.183 1397 N C 1.473 177.034 175.510 0.084 0.000 1.041 1397 N CA 0.682 53.769 53.050 0.062 0.000 0.900 1397 N CB -0.712 37.808 38.487 0.054 0.000 0.961 1397 N HN 0.212 nan 8.380 nan 0.000 0.443 1398 F N 2.088 122.029 119.950 -0.016 0.000 2.060 1398 F HA -0.090 4.437 4.527 0.000 0.000 0.295 1398 F C 2.155 177.934 175.800 -0.034 0.000 1.120 1398 F CA 0.575 58.553 58.000 -0.037 0.000 1.205 1398 F CB -0.675 38.285 39.000 -0.068 0.000 0.986 1398 F HN -0.125 nan 8.300 nan 0.000 0.470 1399 L N 1.418 122.534 121.223 -0.178 0.000 2.085 1399 L HA -0.256 4.084 4.340 0.000 0.000 0.218 1399 L C 1.735 178.456 176.870 -0.248 0.000 1.080 1399 L CA 1.760 56.446 54.840 -0.256 0.000 0.776 1399 L CB -1.261 40.778 42.059 -0.034 0.000 0.891 1399 L HN 0.364 nan 8.230 nan 0.000 0.437 1400 E N -0.370 119.745 120.200 -0.142 0.000 4.456 1400 E HA -0.125 4.225 4.350 0.000 0.000 0.581 1400 E C 0.392 176.914 176.600 -0.131 0.000 0.549 1400 E CA 0.441 56.785 56.400 -0.093 0.000 3.939 1400 E CB -0.360 29.313 29.700 -0.046 0.000 2.250 1400 E HN 0.543 nan 8.360 nan 0.000 0.300 1401 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 1401 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1401 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 1401 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 1401 Q HN 0.000 nan 8.270 nan 0.000 0.481