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 2vxg_1_A DATA FIRST_RESID 1216 DATA SEQUENCE GAMGDSIKQL LMAGQINKAF HQALLANDLG LVEFTLRHTD SNQAFAXXXX DATA SEQUENCE RLEQKVLLSL IQQISADMTN HNELKQRYLN EALLAINMAD PITREHAPKV DATA SEQUENCE LTELYRNCQQ FIKNSPKNSQ FSNVRLLMKA IITYR 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 1216 G HA2 0.000 nan 3.960 nan 0.000 0.244 1216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1216 G C 0.000 174.832 174.900 -0.114 0.000 0.946 1216 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 1217 A N -0.568 122.200 122.820 -0.086 0.000 1.930 1217 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 1217 A C 2.453 179.994 177.584 -0.071 0.000 1.175 1217 A CA 2.380 54.378 52.037 -0.065 0.000 0.627 1217 A CB -0.529 18.443 19.000 -0.047 0.000 0.815 1217 A HN 0.552 nan 8.150 nan 0.000 0.443 1218 M N -0.709 118.834 119.600 -0.094 0.000 2.067 1218 M HA -0.092 4.388 4.480 -0.000 0.000 0.260 1218 M C 2.317 178.548 176.300 -0.115 0.000 1.069 1218 M CA 1.631 56.874 55.300 -0.094 0.000 1.117 1218 M CB -0.538 31.999 32.600 -0.105 0.000 1.334 1218 M HN 0.502 nan 8.290 nan 0.000 0.407 1219 G N -0.076 108.578 108.800 -0.243 0.000 2.446 1219 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 1219 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 1219 G C 0.982 175.880 174.900 -0.004 0.000 1.168 1219 G CA 1.380 46.278 45.100 -0.337 0.000 0.771 1219 G HN 0.377 nan 8.290 nan 0.000 0.551 1220 D N 0.237 120.606 120.400 -0.052 0.000 2.104 1220 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 1220 D C 2.700 178.998 176.300 -0.003 0.000 0.994 1220 D CA 1.467 55.461 54.000 -0.011 0.000 0.830 1220 D CB -0.508 40.275 40.800 -0.029 0.000 0.959 1220 D HN 0.302 nan 8.370 nan 0.000 0.452 1221 S N -0.317 115.375 115.700 -0.013 0.000 2.368 1221 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 1221 S C 2.159 176.760 174.600 0.003 0.000 1.030 1221 S CA 0.615 58.811 58.200 -0.006 0.000 0.999 1221 S CB -0.323 62.871 63.200 -0.010 0.000 0.844 1221 S HN 0.179 nan 8.310 nan 0.000 0.459 1222 I N 1.400 121.980 120.570 0.017 0.000 2.163 1222 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 1222 I C 2.593 178.706 176.117 -0.007 0.000 1.085 1222 I CA 1.459 62.771 61.300 0.020 0.000 1.347 1222 I CB -0.262 37.788 38.000 0.083 0.000 1.044 1222 I HN 0.301 nan 8.210 nan 0.000 0.408 1223 K N 0.096 120.492 120.400 -0.008 0.000 2.057 1223 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 1223 K C 2.106 178.685 176.600 -0.036 0.000 1.049 1223 K CA 1.458 57.697 56.287 -0.081 0.000 0.931 1223 K CB -0.288 32.138 32.500 -0.123 0.000 0.714 1223 K HN 0.367 nan 8.250 nan 0.000 0.440 1224 Q N 1.356 121.146 119.800 -0.016 0.000 2.045 1224 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 1224 Q C 2.145 178.143 176.000 -0.004 0.000 0.991 1224 Q CA 1.523 57.322 55.803 -0.008 0.000 0.851 1224 Q CB -0.140 28.596 28.738 -0.004 0.000 0.911 1224 Q HN 0.252 nan 8.270 nan 0.000 0.418 1225 L N 0.084 121.306 121.223 -0.003 0.000 1.989 1225 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 1225 L C 2.510 179.382 176.870 0.005 0.000 1.071 1225 L CA 1.142 55.983 54.840 0.002 0.000 0.749 1225 L CB -0.515 41.546 42.059 0.003 0.000 0.890 1225 L HN 0.349 nan 8.230 nan 0.000 0.431 1226 L N -1.034 120.192 121.223 0.004 0.000 2.042 1226 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 1226 L C 2.719 179.596 176.870 0.010 0.000 1.076 1226 L CA 1.443 56.292 54.840 0.015 0.000 0.749 1226 L CB -0.442 41.621 42.059 0.007 0.000 0.893 1226 L HN 0.353 nan 8.230 nan 0.000 0.432 1227 M N -0.819 118.782 119.600 0.002 0.000 2.175 1227 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 1227 M C 2.395 178.697 176.300 0.004 0.000 1.063 1227 M CA 1.703 57.005 55.300 0.004 0.000 1.119 1227 M CB -0.569 32.032 32.600 0.002 0.000 1.377 1227 M HN 0.302 nan 8.290 nan 0.000 0.415 1228 A N -0.098 122.724 122.820 0.003 0.000 2.168 1228 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 1228 A C 1.808 179.393 177.584 0.001 0.000 1.152 1228 A CA 1.247 53.285 52.037 0.002 0.000 0.716 1228 A CB -0.816 18.186 19.000 0.002 0.000 0.794 1228 A HN 0.685 nan 8.150 nan 0.000 0.465 1229 G N -1.492 107.309 108.800 0.003 0.000 2.157 1229 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 1229 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 1229 G C 0.189 175.086 174.900 -0.005 0.000 0.979 1229 G CA 0.307 45.407 45.100 -0.001 0.000 0.650 1229 G HN 0.598 nan 8.290 nan 0.000 0.529 1230 Q N -0.046 119.752 119.800 -0.002 0.000 3.254 1230 Q HA 0.490 4.830 4.340 -0.000 0.000 0.315 1230 Q C 1.831 177.827 176.000 -0.006 0.000 1.405 1230 Q CA -0.251 55.546 55.803 -0.009 0.000 0.966 1230 Q CB 0.137 28.873 28.738 -0.004 0.000 1.706 1230 Q HN 0.683 nan 8.270 nan 0.000 0.525 1231 I N 0.699 121.265 120.570 -0.006 0.000 2.252 1231 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 1231 I C 1.558 177.701 176.117 0.044 0.000 1.102 1231 I CA 1.140 62.465 61.300 0.042 0.000 1.385 1231 I CB 0.223 38.214 38.000 -0.015 0.000 1.064 1231 I HN 0.516 nan 8.210 nan 0.000 0.414 1232 N N 1.123 119.758 118.700 -0.108 0.000 2.142 1232 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 1232 N C 1.709 176.909 175.510 -0.517 0.000 1.023 1232 N CA 1.239 54.125 53.050 -0.273 0.000 0.852 1232 N CB -0.186 38.128 38.487 -0.287 0.000 0.998 1232 N HN 0.443 nan 8.380 nan 0.000 0.424 1233 K N 1.115 121.319 120.400 -0.326 0.000 2.103 1233 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 1233 K C 2.133 178.698 176.600 -0.059 0.000 1.048 1233 K CA 1.187 57.359 56.287 -0.192 0.000 0.930 1233 K CB -0.112 32.374 32.500 -0.023 0.000 0.716 1233 K HN 0.117 nan 8.250 nan 0.000 0.444 1234 A N 0.904 123.720 122.820 -0.008 0.000 1.902 1234 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 1234 A C 1.920 179.493 177.584 -0.018 0.000 1.181 1234 A CA 1.316 53.356 52.037 0.004 0.000 0.623 1234 A CB -0.633 18.376 19.000 0.016 0.000 0.818 1234 A HN 0.189 nan 8.150 nan 0.000 0.443 1235 F N -0.344 119.552 119.950 -0.090 0.000 2.259 1235 F HA -0.037 4.490 4.527 0.000 0.000 0.298 1235 F C 2.297 178.126 175.800 0.048 0.000 1.088 1235 F CA 1.504 59.484 58.000 -0.034 0.000 1.358 1235 F CB -0.672 38.299 39.000 -0.049 0.000 1.040 1235 F HN 0.392 nan 8.300 nan 0.000 0.505 1236 H N -1.420 117.754 119.070 0.174 0.000 2.319 1236 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 1236 H C 2.169 177.529 175.328 0.054 0.000 1.092 1236 H CA 1.317 57.423 56.048 0.097 0.000 1.302 1236 H CB -0.083 29.720 29.762 0.069 0.000 1.373 1236 H HN 0.144 nan 8.280 nan 0.000 0.497 1237 Q N 1.115 121.007 119.800 0.152 0.000 2.046 1237 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 1237 Q C 2.431 178.448 176.000 0.028 0.000 0.975 1237 Q CA 1.627 57.471 55.803 0.069 0.000 0.836 1237 Q CB -0.389 28.368 28.738 0.032 0.000 0.896 1237 Q HN 0.430 nan 8.270 nan 0.000 0.428 1238 A N 0.140 122.952 122.820 -0.013 0.000 1.902 1238 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 1238 A C 2.128 179.713 177.584 0.001 0.000 1.181 1238 A CA 1.603 53.609 52.037 -0.053 0.000 0.623 1238 A CB -0.780 18.107 19.000 -0.189 0.000 0.818 1238 A HN 0.455 nan 8.150 nan 0.000 0.443 1239 L N -0.880 120.377 121.223 0.057 0.000 2.240 1239 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 1239 L C 2.166 179.076 176.870 0.068 0.000 1.106 1239 L CA 0.454 55.346 54.840 0.088 0.000 0.793 1239 L CB -0.295 41.858 42.059 0.156 0.000 0.927 1239 L HN 0.326 nan 8.230 nan 0.000 0.446 1240 L N -0.427 120.835 121.223 0.065 0.000 2.478 1240 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 1240 L C 2.543 179.426 176.870 0.022 0.000 1.140 1240 L CA 0.362 55.225 54.840 0.040 0.000 0.842 1240 L CB -0.462 41.619 42.059 0.037 0.000 0.953 1240 L HN 0.197 nan 8.230 nan 0.000 0.452 1241 A N -0.123 122.706 122.820 0.015 0.000 2.167 1241 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 1241 A C 1.132 178.716 177.584 0.000 0.000 1.151 1241 A CA 0.713 52.750 52.037 -0.000 0.000 0.735 1241 A CB -0.439 18.551 19.000 -0.016 0.000 0.802 1241 A HN 0.598 nan 8.150 nan 0.000 0.467 1242 N N -0.368 118.339 118.700 0.010 0.000 2.738 1242 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 1242 N C -1.082 174.431 175.510 0.005 0.000 1.047 1242 N CA 1.089 54.146 53.050 0.012 0.000 0.707 1242 N CB -1.318 37.175 38.487 0.010 0.000 0.937 1242 N HN 0.466 nan 8.380 nan 0.000 0.545 1243 D N 0.363 120.765 120.400 0.003 0.000 2.375 1243 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 1243 D C 0.718 177.018 176.300 0.000 0.000 1.361 1243 D CA -0.624 53.373 54.000 -0.005 0.000 0.995 1243 D CB 0.458 41.245 40.800 -0.021 0.000 1.312 1243 D HN 0.137 nan 8.370 nan 0.000 0.576 1244 L N 3.786 125.014 121.223 0.009 0.000 2.201 1244 L HA 0.180 4.520 4.340 -0.000 0.000 0.212 1244 L C 2.059 178.936 176.870 0.011 0.000 1.105 1244 L CA 2.295 57.144 54.840 0.015 0.000 0.775 1244 L CB -0.422 41.651 42.059 0.024 0.000 0.913 1244 L HN 0.550 nan 8.230 nan 0.000 0.440 1245 G N -0.600 108.205 108.800 0.009 0.000 2.422 1245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 1245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 1245 G C 1.551 176.468 174.900 0.028 0.000 1.146 1245 G CA 0.918 46.027 45.100 0.015 0.000 0.769 1245 G HN 0.403 nan 8.290 nan 0.000 0.547 1246 L N 0.749 121.971 121.223 -0.002 0.000 2.109 1246 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 1246 L C 2.907 179.802 176.870 0.042 0.000 1.086 1246 L CA 1.122 55.963 54.840 0.002 0.000 0.760 1246 L CB -0.341 41.685 42.059 -0.056 0.000 0.910 1246 L HN 0.073 nan 8.230 nan 0.000 0.437 1247 V N -0.095 119.811 119.914 -0.013 0.000 2.287 1247 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 1247 V C 2.485 178.532 176.094 -0.078 0.000 1.053 1247 V CA 2.198 64.458 62.300 -0.068 0.000 1.027 1247 V CB -0.718 31.089 31.823 -0.026 0.000 0.646 1247 V HN 0.505 nan 8.190 nan 0.000 0.447 1248 E N -0.510 119.677 120.200 -0.021 0.000 2.058 1248 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 1248 E C 2.049 178.651 176.600 0.004 0.000 0.997 1248 E CA 1.695 58.077 56.400 -0.031 0.000 0.801 1248 E CB -0.329 29.370 29.700 -0.002 0.000 0.746 1248 E HN 0.638 nan 8.360 nan 0.000 0.450 1249 F N 2.047 121.962 119.950 -0.059 0.000 2.091 1249 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 1249 F C 2.289 178.112 175.800 0.038 0.000 1.103 1249 F CA 2.049 60.057 58.000 0.014 0.000 1.228 1249 F CB -0.531 38.467 39.000 -0.003 0.000 0.984 1249 F HN -0.105 nan 8.300 nan 0.000 0.477 1250 T N 1.845 116.376 114.554 -0.038 0.000 2.708 1250 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 1250 T C 2.109 176.626 174.700 -0.305 0.000 1.037 1250 T CA 1.910 63.840 62.100 -0.282 0.000 1.146 1250 T CB -0.636 67.939 68.868 -0.489 0.000 0.865 1250 T HN 0.284 nan 8.240 nan 0.000 0.435 1251 L N 0.662 121.705 121.223 -0.300 0.000 2.046 1251 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 1251 L C 2.891 179.636 176.870 -0.208 0.000 1.077 1251 L CA 1.294 55.923 54.840 -0.351 0.000 0.747 1251 L CB -0.595 41.107 42.059 -0.595 0.000 0.896 1251 L HN 0.183 nan 8.230 nan 0.000 0.432 1252 R N -0.078 120.295 120.500 -0.212 0.000 2.127 1252 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 1252 R C 1.497 177.551 176.300 -0.408 0.000 1.134 1252 R CA 1.776 57.718 56.100 -0.264 0.000 0.975 1252 R CB -0.162 29.977 30.300 -0.268 0.000 0.865 1252 R HN 0.461 nan 8.270 nan 0.000 0.447 1253 H N -1.006 117.884 119.070 -0.300 0.000 2.586 1253 H HA 0.120 4.676 4.556 -0.000 0.000 0.273 1253 H C -0.037 175.213 175.328 -0.130 0.000 0.997 1253 H CA 0.620 56.512 56.048 -0.259 0.000 1.177 1253 H CB 0.869 30.375 29.762 -0.427 0.000 1.471 1253 H HN 0.149 nan 8.280 nan 0.000 0.538 1254 T N -1.213 113.358 114.554 0.030 0.000 2.902 1254 T HA 0.129 4.479 4.350 -0.000 0.000 0.283 1254 T C -0.206 174.567 174.700 0.122 0.000 1.009 1254 T CA -1.082 61.084 62.100 0.109 0.000 1.051 1254 T CB 1.612 70.628 68.868 0.247 0.000 0.999 1254 T HN 0.036 nan 8.240 nan 0.000 0.474 1255 D N 2.256 122.710 120.400 0.090 0.000 2.336 1255 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 1255 D C 1.115 177.465 176.300 0.083 0.000 1.213 1255 D CA -0.144 53.899 54.000 0.072 0.000 0.870 1255 D CB 0.924 41.745 40.800 0.036 0.000 1.076 1255 D HN 0.590 nan 8.370 nan 0.000 0.483 1256 S N 3.440 119.222 115.700 0.137 0.000 2.419 1256 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 1256 S C 1.471 176.129 174.600 0.097 0.000 1.019 1256 S CA 0.688 58.979 58.200 0.151 0.000 0.982 1256 S CB -0.028 63.269 63.200 0.161 0.000 0.789 1256 S HN 0.611 nan 8.310 nan 0.000 0.490 1257 N N 1.007 119.741 118.700 0.056 0.000 2.446 1257 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 1257 N C 1.661 177.171 175.510 -0.000 0.000 1.054 1257 N CA 0.425 53.497 53.050 0.037 0.000 0.905 1257 N CB -0.029 38.475 38.487 0.028 0.000 0.973 1257 N HN 0.567 nan 8.380 nan 0.000 0.448 1258 Q N 1.081 120.867 119.800 -0.023 0.000 2.033 1258 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 1258 Q C 2.262 178.172 176.000 -0.151 0.000 0.970 1258 Q CA 1.095 56.863 55.803 -0.059 0.000 0.828 1258 Q CB -0.125 28.589 28.738 -0.039 0.000 0.895 1258 Q HN 0.294 nan 8.270 nan 0.000 0.440 1259 A N 0.742 123.411 122.820 -0.252 0.000 1.892 1259 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 1259 A C 1.179 178.320 177.584 -0.738 0.000 1.188 1259 A CA 1.444 53.110 52.037 -0.618 0.000 0.631 1259 A CB -0.471 17.999 19.000 -0.884 0.000 0.822 1259 A HN 0.342 nan 8.150 nan 0.000 0.447 1260 F N -0.482 119.410 119.950 -0.096 0.000 2.750 1260 F HA 0.577 5.104 4.527 0.000 0.000 0.297 1260 F C 1.148 176.906 175.800 -0.071 0.000 1.138 1260 F CA -0.555 57.382 58.000 -0.104 0.000 1.346 1260 F CB -0.494 38.416 39.000 -0.150 0.000 0.965 1260 F HN 0.259 nan 8.300 nan 0.000 0.514 1267 L N 2.474 123.542 121.223 -0.259 0.000 2.410 1267 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 1267 L C 0.733 177.527 176.870 -0.127 0.000 1.152 1267 L CA -0.307 54.368 54.840 -0.274 0.000 0.855 1267 L CB 0.959 42.753 42.059 -0.442 0.000 1.129 1267 L HN 0.813 nan 8.230 nan 0.000 0.463 1268 E N 2.180 122.332 120.200 -0.080 0.000 2.508 1268 E HA -0.120 4.230 4.350 -0.000 0.000 0.266 1268 E C 0.649 177.256 176.600 0.012 0.000 1.010 1268 E CA -0.175 56.222 56.400 -0.005 0.000 0.955 1268 E CB 0.583 30.316 29.700 0.055 0.000 0.946 1268 E HN 0.517 nan 8.360 nan 0.000 0.454 1269 Q N 2.586 122.405 119.800 0.032 0.000 2.096 1269 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 1269 Q C 1.997 178.040 176.000 0.071 0.000 0.982 1269 Q CA 1.910 57.742 55.803 0.048 0.000 0.850 1269 Q CB -0.274 28.495 28.738 0.052 0.000 0.901 1269 Q HN 0.561 nan 8.270 nan 0.000 0.422 1270 K N -0.061 120.388 120.400 0.082 0.000 2.147 1270 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 1270 K C 1.963 178.635 176.600 0.119 0.000 1.049 1270 K CA 1.410 57.759 56.287 0.104 0.000 0.936 1270 K CB -0.267 32.281 32.500 0.078 0.000 0.722 1270 K HN -0.059 nan 8.250 nan 0.000 0.446 1271 V N 1.964 121.945 119.914 0.111 0.000 2.379 1271 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 1271 V C 2.392 178.537 176.094 0.084 0.000 1.044 1271 V CA 1.305 63.673 62.300 0.114 0.000 1.036 1271 V CB -0.394 31.455 31.823 0.042 0.000 0.664 1271 V HN 0.278 nan 8.190 nan 0.000 0.453 1272 L N -0.684 120.570 121.223 0.052 0.000 2.012 1272 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 1272 L C 2.396 179.312 176.870 0.077 0.000 1.073 1272 L CA 1.638 56.522 54.840 0.074 0.000 0.748 1272 L CB -0.542 41.556 42.059 0.066 0.000 0.891 1272 L HN 0.289 nan 8.230 nan 0.000 0.431 1273 L N -1.264 120.001 121.223 0.069 0.000 2.093 1273 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 1273 L C 2.832 179.742 176.870 0.067 0.000 1.085 1273 L CA 1.118 55.983 54.840 0.043 0.000 0.755 1273 L CB -0.466 41.624 42.059 0.053 0.000 0.904 1273 L HN 0.245 nan 8.230 nan 0.000 0.435 1274 S N 0.206 115.973 115.700 0.113 0.000 2.368 1274 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 1274 S C 1.956 176.626 174.600 0.118 0.000 1.029 1274 S CA 1.176 59.448 58.200 0.120 0.000 0.988 1274 S CB -0.193 63.091 63.200 0.139 0.000 0.838 1274 S HN 0.271 nan 8.310 nan 0.000 0.462 1275 L N 1.719 123.029 121.223 0.146 0.000 2.012 1275 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 1275 L C 2.099 179.043 176.870 0.124 0.000 1.073 1275 L CA 1.722 56.665 54.840 0.172 0.000 0.748 1275 L CB -0.711 41.493 42.059 0.243 0.000 0.891 1275 L HN 0.422 nan 8.230 nan 0.000 0.431 1276 I N -0.896 119.728 120.570 0.090 0.000 2.163 1276 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 1276 I C 2.614 178.746 176.117 0.025 0.000 1.085 1276 I CA 1.463 62.788 61.300 0.042 0.000 1.347 1276 I CB -0.470 37.526 38.000 -0.007 0.000 1.044 1276 I HN 0.474 nan 8.210 nan 0.000 0.408 1277 Q N 0.865 120.682 119.800 0.028 0.000 2.030 1277 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 1277 Q C 2.134 178.155 176.000 0.034 0.000 0.986 1277 Q CA 1.936 57.754 55.803 0.025 0.000 0.843 1277 Q CB -0.158 28.602 28.738 0.037 0.000 0.904 1277 Q HN 0.591 nan 8.270 nan 0.000 0.420 1278 Q N -0.322 119.510 119.800 0.054 0.000 2.083 1278 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 1278 Q C 2.346 178.375 176.000 0.048 0.000 0.969 1278 Q CA 1.088 56.922 55.803 0.053 0.000 0.838 1278 Q CB 0.004 28.782 28.738 0.066 0.000 0.900 1278 Q HN 0.428 nan 8.270 nan 0.000 0.436 1279 I N 0.971 121.576 120.570 0.059 0.000 2.179 1279 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 1279 I C 2.552 178.688 176.117 0.031 0.000 1.088 1279 I CA 1.496 62.835 61.300 0.065 0.000 1.357 1279 I CB -0.286 37.774 38.000 0.099 0.000 1.051 1279 I HN 0.202 nan 8.210 nan 0.000 0.409 1280 S N 0.873 116.570 115.700 -0.006 0.000 2.496 1280 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 1280 S C 2.118 176.695 174.600 -0.038 0.000 0.996 1280 S CA 0.452 58.611 58.200 -0.069 0.000 0.927 1280 S CB -0.168 62.981 63.200 -0.084 0.000 0.774 1280 S HN 0.347 nan 8.310 nan 0.000 0.524 1281 A N 1.203 124.022 122.820 -0.003 0.000 2.019 1281 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 1281 A C 1.033 178.628 177.584 0.017 0.000 1.164 1281 A CA 1.516 53.559 52.037 0.011 0.000 0.644 1281 A CB -0.406 18.607 19.000 0.022 0.000 0.805 1281 A HN 0.573 nan 8.150 nan 0.000 0.449 1282 D N -1.464 118.947 120.400 0.019 0.000 2.330 1282 D HA 0.437 5.077 4.640 -0.000 0.000 0.249 1282 D C -0.167 176.159 176.300 0.044 0.000 1.306 1282 D CA -0.216 53.805 54.000 0.035 0.000 0.956 1282 D CB 0.288 41.111 40.800 0.040 0.000 1.261 1282 D HN 0.166 nan 8.370 nan 0.000 0.544 1283 M N 2.093 121.719 119.600 0.042 0.000 2.655 1283 M HA 0.094 4.574 4.480 -0.000 0.000 0.311 1283 M C 1.501 177.926 176.300 0.208 0.000 1.229 1283 M CA -0.083 55.240 55.300 0.040 0.000 0.972 1283 M CB 0.552 33.024 32.600 -0.215 0.000 1.366 1283 M HN 0.344 nan 8.290 nan 0.000 0.500 1284 T N -2.321 112.331 114.554 0.164 0.000 2.867 1284 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 1284 T C 1.036 175.840 174.700 0.172 0.000 1.057 1284 T CA 1.226 63.426 62.100 0.167 0.000 1.136 1284 T CB -0.211 68.718 68.868 0.102 0.000 0.874 1284 T HN 0.316 nan 8.240 nan 0.000 0.466 1285 N N 0.941 119.730 118.700 0.147 0.000 2.735 1285 N HA 0.211 4.951 4.740 -0.000 0.000 0.312 1285 N C -0.955 174.635 175.510 0.133 0.000 1.843 1285 N CA -0.494 52.635 53.050 0.131 0.000 0.945 1285 N CB -0.212 38.322 38.487 0.078 0.000 1.299 1285 N HN 0.432 nan 8.380 nan 0.000 0.489 1286 H N 0.867 119.974 119.070 0.061 0.000 2.897 1286 H HA 0.240 4.796 4.556 0.000 0.000 0.347 1286 H C -0.018 175.325 175.328 0.025 0.000 1.068 1286 H CA 0.620 56.648 56.048 -0.033 0.000 1.426 1286 H CB 0.382 29.978 29.762 -0.277 0.000 1.410 1286 H HN 0.561 nan 8.280 nan 0.000 0.597 1287 N N 1.202 119.621 118.700 -0.468 0.000 2.972 1287 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 1287 N C 0.529 175.840 175.510 -0.331 0.000 1.478 1287 N CA -0.825 52.068 53.050 -0.261 0.000 0.841 1287 N CB 0.507 38.927 38.487 -0.113 0.000 1.512 1287 N HN 0.581 nan 8.380 nan 0.000 0.548 1288 E N -0.909 119.207 120.200 -0.139 0.000 2.058 1288 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 1288 E C 1.425 177.990 176.600 -0.058 0.000 0.997 1288 E CA 1.215 57.565 56.400 -0.082 0.000 0.801 1288 E CB -0.057 29.627 29.700 -0.027 0.000 0.746 1288 E HN 0.489 nan 8.360 nan 0.000 0.450 1289 L N 1.616 122.815 121.223 -0.040 0.000 1.970 1289 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 1289 L C 1.972 178.884 176.870 0.071 0.000 1.071 1289 L CA 2.012 56.874 54.840 0.038 0.000 0.751 1289 L CB -0.331 41.730 42.059 0.003 0.000 0.889 1289 L HN -0.062 nan 8.230 nan 0.000 0.432 1290 K N -1.149 119.211 120.400 -0.067 0.000 2.097 1290 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 1290 K C 2.161 178.762 176.600 0.002 0.000 1.050 1290 K CA 1.268 57.534 56.287 -0.036 0.000 0.938 1290 K CB -0.159 32.285 32.500 -0.094 0.000 0.718 1290 K HN 0.337 nan 8.250 nan 0.000 0.442 1291 Q N 1.418 121.105 119.800 -0.187 0.000 2.050 1291 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 1291 Q C 2.041 178.054 176.000 0.022 0.000 0.980 1291 Q CA 1.541 57.341 55.803 -0.004 0.000 0.840 1291 Q CB -0.121 28.605 28.738 -0.020 0.000 0.898 1291 Q HN 0.051 nan 8.270 nan 0.000 0.424 1292 R N -0.814 119.691 120.500 0.008 0.000 2.081 1292 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 1292 R C 2.011 178.246 176.300 -0.109 0.000 1.131 1292 R CA 1.595 57.672 56.100 -0.039 0.000 0.960 1292 R CB -0.636 29.654 30.300 -0.016 0.000 0.856 1292 R HN 0.448 nan 8.270 nan 0.000 0.436 1293 Y N 0.757 121.029 120.300 -0.046 0.000 2.224 1293 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 1293 Y C 2.424 178.288 175.900 -0.060 0.000 1.146 1293 Y CA 1.224 59.316 58.100 -0.014 0.000 1.182 1293 Y CB -0.151 38.402 38.460 0.154 0.000 0.983 1293 Y HN 0.016 nan 8.280 nan 0.000 0.524 1294 L N -0.391 120.893 121.223 0.102 0.000 2.017 1294 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 1294 L C 2.062 178.884 176.870 -0.081 0.000 1.073 1294 L CA 1.178 56.034 54.840 0.026 0.000 0.745 1294 L CB -0.606 41.479 42.059 0.042 0.000 0.894 1294 L HN 0.288 nan 8.230 nan 0.000 0.432 1295 N N 0.016 118.652 118.700 -0.106 0.000 2.018 1295 N HA -0.208 4.532 4.740 -0.000 0.000 0.196 1295 N C 1.745 177.094 175.510 -0.269 0.000 1.043 1295 N CA 1.428 54.384 53.050 -0.155 0.000 0.856 1295 N CB -0.333 38.071 38.487 -0.140 0.000 1.042 1295 N HN 0.304 nan 8.380 nan 0.000 0.423 1296 E N 0.724 120.633 120.200 -0.485 0.000 2.072 1296 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 1296 E C 1.936 178.120 176.600 -0.692 0.000 0.985 1296 E CA 0.866 56.761 56.400 -0.842 0.000 0.801 1296 E CB -0.311 28.288 29.700 -1.836 0.000 0.750 1296 E HN 0.359 nan 8.360 nan 0.000 0.452 1297 A N 1.472 124.029 122.820 -0.438 0.000 1.902 1297 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 1297 A C 2.280 179.795 177.584 -0.114 0.000 1.181 1297 A CA 1.260 53.258 52.037 -0.065 0.000 0.623 1297 A CB -0.642 18.420 19.000 0.103 0.000 0.818 1297 A HN 0.235 nan 8.150 nan 0.000 0.443 1298 L N -0.105 121.006 121.223 -0.187 0.000 2.012 1298 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 1298 L C 2.235 178.938 176.870 -0.278 0.000 1.073 1298 L CA 1.769 56.422 54.840 -0.311 0.000 0.748 1298 L CB -0.428 41.438 42.059 -0.322 0.000 0.891 1298 L HN 0.402 nan 8.230 nan 0.000 0.431 1299 L N -0.549 120.597 121.223 -0.128 0.000 2.265 1299 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 1299 L C 2.409 179.301 176.870 0.037 0.000 1.117 1299 L CA 0.932 55.784 54.840 0.021 0.000 0.782 1299 L CB -0.796 41.240 42.059 -0.039 0.000 0.914 1299 L HN 0.413 nan 8.230 nan 0.000 0.441 1300 A N -0.369 122.446 122.820 -0.007 0.000 2.178 1300 A HA 0.160 4.480 4.320 -0.000 0.000 0.211 1300 A C 1.131 178.747 177.584 0.054 0.000 1.157 1300 A CA -0.247 51.824 52.037 0.056 0.000 0.780 1300 A CB -0.302 18.781 19.000 0.137 0.000 0.828 1300 A HN 0.233 nan 8.150 nan 0.000 0.476 1301 I N 1.840 122.419 120.570 0.015 0.000 2.742 1301 I HA -0.106 4.064 4.170 -0.000 0.000 0.287 1301 I C 0.209 176.386 176.117 0.101 0.000 1.186 1301 I CA 0.152 61.467 61.300 0.025 0.000 1.417 1301 I CB 0.041 37.998 38.000 -0.072 0.000 1.377 1301 I HN 0.242 nan 8.210 nan 0.000 0.556 1302 N N 7.951 126.697 118.700 0.077 0.000 2.527 1302 N HA 0.193 4.933 4.740 -0.000 0.000 0.236 1302 N C 0.396 175.951 175.510 0.074 0.000 0.999 1302 N CA -0.488 52.607 53.050 0.075 0.000 0.935 1302 N CB 0.883 39.401 38.487 0.053 0.000 1.132 1302 N HN 0.427 nan 8.380 nan 0.000 0.511 1303 M N 1.992 121.645 119.600 0.088 0.000 2.630 1303 M HA 0.092 4.572 4.480 -0.000 0.000 0.254 1303 M C 1.363 177.692 176.300 0.049 0.000 1.092 1303 M CA 0.289 55.634 55.300 0.076 0.000 1.087 1303 M CB -1.168 31.484 32.600 0.086 0.000 1.453 1303 M HN 0.670 nan 8.290 nan 0.000 0.509 1304 A N -0.517 122.327 122.820 0.041 0.000 2.123 1304 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 1304 A C 0.907 178.509 177.584 0.030 0.000 1.152 1304 A CA 0.204 52.258 52.037 0.030 0.000 0.728 1304 A CB -0.352 18.662 19.000 0.023 0.000 0.814 1304 A HN 0.369 nan 8.150 nan 0.000 0.464 1305 D N 0.532 120.954 120.400 0.037 0.000 2.343 1305 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 1305 D C -1.484 174.839 176.300 0.037 0.000 1.187 1305 D CA -1.790 52.231 54.000 0.036 0.000 0.875 1305 D CB 1.329 42.153 40.800 0.040 0.000 1.136 1305 D HN 0.087 nan 8.370 nan 0.000 0.469 1306 P HA -0.118 nan 4.420 nan 0.000 0.218 1306 P C 1.832 179.154 177.300 0.037 0.000 1.149 1306 P CA 0.773 63.891 63.100 0.030 0.000 0.817 1306 P CB 0.517 32.230 31.700 0.021 0.000 0.785 1307 I N -0.392 120.201 120.570 0.039 0.000 2.233 1307 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 1307 I C 2.319 178.488 176.117 0.086 0.000 1.093 1307 I CA 1.584 62.913 61.300 0.047 0.000 1.380 1307 I CB -1.166 36.854 38.000 0.033 0.000 1.067 1307 I HN -0.027 nan 8.210 nan 0.000 0.413 1308 T N 0.807 115.410 114.554 0.081 0.000 2.720 1308 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 1308 T C 1.966 176.715 174.700 0.080 0.000 1.037 1308 T CA 1.677 63.831 62.100 0.090 0.000 1.144 1308 T CB -0.388 68.521 68.868 0.068 0.000 0.864 1308 T HN 0.379 nan 8.240 nan 0.000 0.444 1309 R N 1.227 121.765 120.500 0.065 0.000 2.105 1309 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 1309 R C 2.278 178.613 176.300 0.058 0.000 1.135 1309 R CA 1.889 58.022 56.100 0.055 0.000 0.967 1309 R CB -0.241 30.085 30.300 0.043 0.000 0.861 1309 R HN 0.491 nan 8.270 nan 0.000 0.442 1310 E N -0.842 119.400 120.200 0.070 0.000 2.076 1310 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 1310 E C 1.576 178.251 176.600 0.126 0.000 0.979 1310 E CA 0.992 57.438 56.400 0.077 0.000 0.807 1310 E CB -0.024 29.714 29.700 0.063 0.000 0.761 1310 E HN 0.471 nan 8.360 nan 0.000 0.454 1311 H N -0.185 118.894 119.070 0.015 0.000 2.465 1311 H HA 0.247 4.803 4.556 -0.000 0.000 0.289 1311 H C 1.657 176.994 175.328 0.015 0.000 1.022 1311 H CA 1.322 57.379 56.048 0.015 0.000 1.340 1311 H CB -0.045 29.726 29.762 0.015 0.000 1.437 1311 H HN 0.206 nan 8.280 nan 0.000 0.539 1312 A N 1.402 124.211 122.820 -0.019 0.000 1.908 1312 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 1312 A C -0.087 177.450 177.584 -0.078 0.000 1.181 1312 A CA 1.517 53.502 52.037 -0.088 0.000 0.627 1312 A CB -1.431 17.560 19.000 -0.015 0.000 0.818 1312 A HN 0.413 nan 8.150 nan 0.000 0.445 1313 P HA -0.195 nan 4.420 nan 0.000 0.216 1313 P C 1.150 178.428 177.300 -0.037 0.000 1.157 1313 P CA 1.853 64.943 63.100 -0.017 0.000 0.880 1313 P CB -0.050 31.653 31.700 0.005 0.000 0.791 1314 K N -0.862 119.509 120.400 -0.048 0.000 2.025 1314 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 1314 K C 1.981 178.525 176.600 -0.093 0.000 1.049 1314 K CA 1.043 57.302 56.287 -0.047 0.000 0.933 1314 K CB -1.261 31.239 32.500 -0.001 0.000 0.714 1314 K HN -0.057 nan 8.250 nan 0.000 0.438 1315 V N 1.300 121.089 119.914 -0.209 0.000 2.343 1315 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 1315 V C 2.061 178.098 176.094 -0.095 0.000 1.051 1315 V CA 1.617 63.802 62.300 -0.192 0.000 1.036 1315 V CB -0.467 31.170 31.823 -0.310 0.000 0.654 1315 V HN 0.247 nan 8.190 nan 0.000 0.451 1316 L N -0.602 120.573 121.223 -0.079 0.000 2.156 1316 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 1316 L C 2.588 179.476 176.870 0.029 0.000 1.095 1316 L CA 1.547 56.371 54.840 -0.028 0.000 0.770 1316 L CB -1.025 41.020 42.059 -0.023 0.000 0.914 1316 L HN 0.319 nan 8.230 nan 0.000 0.439 1317 T N -0.813 113.745 114.554 0.007 0.000 2.746 1317 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 1317 T C 1.811 176.552 174.700 0.068 0.000 1.039 1317 T CA 1.571 63.686 62.100 0.025 0.000 1.142 1317 T CB -0.062 68.801 68.868 -0.007 0.000 0.866 1317 T HN 0.207 nan 8.240 nan 0.000 0.444 1318 E N 0.821 121.041 120.200 0.033 0.000 2.107 1318 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 1318 E C 1.961 178.581 176.600 0.033 0.000 0.982 1318 E CA 0.425 56.845 56.400 0.033 0.000 0.809 1318 E CB -0.504 29.203 29.700 0.011 0.000 0.756 1318 E HN 0.327 nan 8.360 nan 0.000 0.459 1319 L N -0.113 121.121 121.223 0.020 0.000 2.012 1319 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 1319 L C 2.124 179.001 176.870 0.011 0.000 1.073 1319 L CA 2.014 56.851 54.840 -0.004 0.000 0.748 1319 L CB -1.034 41.011 42.059 -0.023 0.000 0.891 1319 L HN 0.294 nan 8.230 nan 0.000 0.431 1320 Y N 0.335 120.610 120.300 -0.041 0.000 2.128 1320 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 1320 Y C 2.977 178.866 175.900 -0.018 0.000 1.154 1320 Y CA 2.451 60.533 58.100 -0.029 0.000 1.149 1320 Y CB -0.177 38.271 38.460 -0.019 0.000 0.976 1320 Y HN 0.247 nan 8.280 nan 0.000 0.505 1321 R N 0.187 120.794 120.500 0.179 0.000 2.081 1321 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 1321 R C 1.919 178.235 176.300 0.026 0.000 1.131 1321 R CA 2.140 58.308 56.100 0.113 0.000 0.960 1321 R CB -0.420 29.939 30.300 0.099 0.000 0.856 1321 R HN 0.484 nan 8.270 nan 0.000 0.436 1322 N N -0.725 117.978 118.700 0.004 0.000 2.166 1322 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 1322 N C 1.730 177.219 175.510 -0.035 0.000 1.019 1322 N CA 1.516 54.557 53.050 -0.014 0.000 0.856 1322 N CB -0.104 38.364 38.487 -0.032 0.000 0.993 1322 N HN 0.244 nan 8.380 nan 0.000 0.426 1323 C N 1.254 120.487 119.300 -0.111 0.000 2.429 1323 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 1323 C C 2.860 177.798 174.990 -0.087 0.000 1.262 1323 C CA 0.723 59.659 59.018 -0.137 0.000 1.733 1323 C CB -1.171 26.410 27.740 -0.265 0.000 2.010 1323 C HN 0.595 nan 8.230 nan 0.000 0.483 1324 Q N 0.389 120.087 119.800 -0.169 0.000 2.096 1324 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 1324 Q C 1.900 177.893 176.000 -0.011 0.000 0.982 1324 Q CA 1.672 57.410 55.803 -0.109 0.000 0.850 1324 Q CB -0.435 28.259 28.738 -0.073 0.000 0.901 1324 Q HN 0.592 nan 8.270 nan 0.000 0.422 1325 Q N -0.031 119.783 119.800 0.022 0.000 2.119 1325 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 1325 Q C 1.914 177.959 176.000 0.076 0.000 0.972 1325 Q CA 1.193 57.023 55.803 0.045 0.000 0.847 1325 Q CB -0.440 28.327 28.738 0.048 0.000 0.903 1325 Q HN 0.489 nan 8.270 nan 0.000 0.433 1326 F N 2.319 122.238 119.950 -0.052 0.000 2.102 1326 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 1326 F C 2.129 177.941 175.800 0.021 0.000 1.105 1326 F CA 1.504 59.482 58.000 -0.036 0.000 1.239 1326 F CB -0.341 38.596 39.000 -0.106 0.000 0.991 1326 F HN 0.095 nan 8.300 nan 0.000 0.474 1327 I N -1.301 119.244 120.570 -0.041 0.000 2.493 1327 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 1327 I C 1.975 178.118 176.117 0.042 0.000 1.160 1327 I CA 1.441 62.704 61.300 -0.061 0.000 1.445 1327 I CB -0.704 37.222 38.000 -0.125 0.000 1.086 1327 I HN 0.077 nan 8.210 nan 0.000 0.433 1328 K N 1.177 121.575 120.400 -0.004 0.000 2.062 1328 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 1328 K C 1.812 178.383 176.600 -0.048 0.000 1.051 1328 K CA 1.319 57.606 56.287 0.000 0.000 0.941 1328 K CB -0.248 32.257 32.500 0.007 0.000 0.719 1328 K HN 0.317 nan 8.250 nan 0.000 0.440 1329 N N 0.339 118.989 118.700 -0.083 0.000 2.331 1329 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 1329 N C 0.181 175.599 175.510 -0.153 0.000 1.019 1329 N CA 0.846 53.843 53.050 -0.089 0.000 0.881 1329 N CB 0.381 38.841 38.487 -0.045 0.000 0.972 1329 N HN -0.091 nan 8.380 nan 0.000 0.435 1330 S N 0.532 116.056 115.700 -0.293 0.000 2.526 1330 S HA 0.220 4.690 4.470 -0.000 0.000 0.220 1330 S C -1.934 172.479 174.600 -0.312 0.000 1.159 1330 S CA -0.862 57.131 58.200 -0.346 0.000 1.196 1330 S CB 1.612 64.454 63.200 -0.596 0.000 1.225 1330 S HN 0.169 nan 8.310 nan 0.000 0.432 1331 P HA -0.112 nan 4.420 nan 0.000 0.218 1331 P C 0.932 177.849 177.300 -0.638 0.000 1.148 1331 P CA 1.150 63.945 63.100 -0.508 0.000 0.822 1331 P CB 0.173 31.644 31.700 -0.383 0.000 0.784 1332 K N -0.739 119.463 120.400 -0.330 0.000 2.459 1332 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 1332 K C 1.039 177.573 176.600 -0.110 0.000 1.030 1332 K CA -0.271 55.881 56.287 -0.226 0.000 1.026 1332 K CB -0.802 31.613 32.500 -0.142 0.000 0.809 1332 K HN 0.222 nan 8.250 nan 0.000 0.504 1333 N N 1.453 120.114 118.700 -0.066 0.000 2.395 1333 N HA -0.089 4.651 4.740 -0.000 0.000 0.246 1333 N C 0.974 176.582 175.510 0.163 0.000 1.246 1333 N CA 0.313 53.410 53.050 0.078 0.000 0.879 1333 N CB 1.004 39.583 38.487 0.153 0.000 1.098 1333 N HN -0.058 nan 8.380 nan 0.000 0.444 1334 S N 1.645 117.442 115.700 0.161 0.000 2.400 1334 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 1334 S C 1.155 175.876 174.600 0.202 0.000 1.025 1334 S CA 1.233 59.520 58.200 0.146 0.000 0.993 1334 S CB 0.039 63.300 63.200 0.103 0.000 0.808 1334 S HN 0.596 nan 8.310 nan 0.000 0.478 1335 Q N -0.216 119.765 119.800 0.301 0.000 2.280 1335 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 1335 Q C 1.139 177.386 176.000 0.412 0.000 0.903 1335 Q CA -0.095 55.900 55.803 0.320 0.000 0.948 1335 Q CB -0.503 28.442 28.738 0.345 0.000 1.058 1335 Q HN 0.688 nan 8.270 nan 0.000 0.493 1336 F N 1.622 121.718 119.950 0.243 0.000 2.043 1336 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 1336 F C 1.986 177.863 175.800 0.129 0.000 1.121 1336 F CA 1.907 60.012 58.000 0.174 0.000 1.199 1336 F CB -0.035 38.986 39.000 0.035 0.000 0.968 1336 F HN -0.012 nan 8.300 nan 0.000 0.478 1337 S N 0.486 116.278 115.700 0.153 0.000 2.406 1337 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 1337 S C 1.686 176.275 174.600 -0.017 0.000 1.020 1337 S CA 0.876 59.079 58.200 0.006 0.000 0.965 1337 S CB -0.502 62.767 63.200 0.115 0.000 0.798 1337 S HN 0.486 nan 8.310 nan 0.000 0.488 1338 N N 1.378 120.105 118.700 0.045 0.000 2.120 1338 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 1338 N C 1.718 177.224 175.510 -0.007 0.000 1.024 1338 N CA 1.221 54.289 53.050 0.030 0.000 0.852 1338 N CB -0.338 38.187 38.487 0.063 0.000 1.003 1338 N HN 0.220 nan 8.380 nan 0.000 0.424 1339 V N 1.867 121.778 119.914 -0.004 0.000 2.427 1339 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 1339 V C 2.343 178.353 176.094 -0.140 0.000 1.051 1339 V CA 1.342 63.599 62.300 -0.071 0.000 1.048 1339 V CB -0.427 31.384 31.823 -0.020 0.000 0.666 1339 V HN 0.239 nan 8.190 nan 0.000 0.456 1340 R N -0.439 119.936 120.500 -0.208 0.000 2.096 1340 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 1340 R C 2.227 178.457 176.300 -0.116 0.000 1.127 1340 R CA 1.490 57.454 56.100 -0.226 0.000 0.968 1340 R CB -0.508 29.599 30.300 -0.321 0.000 0.861 1340 R HN 0.379 nan 8.270 nan 0.000 0.440 1341 L N 0.849 122.027 121.223 -0.077 0.000 2.056 1341 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 1341 L C 2.047 178.906 176.870 -0.019 0.000 1.078 1341 L CA 1.358 56.178 54.840 -0.033 0.000 0.749 1341 L CB -0.456 41.593 42.059 -0.017 0.000 0.901 1341 L HN 0.105 nan 8.230 nan 0.000 0.433 1342 L N -0.778 120.424 121.223 -0.036 0.000 2.042 1342 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 1342 L C 2.376 179.242 176.870 -0.007 0.000 1.076 1342 L CA 2.018 56.842 54.840 -0.027 0.000 0.749 1342 L CB -0.346 41.679 42.059 -0.057 0.000 0.893 1342 L HN 0.327 nan 8.230 nan 0.000 0.432 1343 M N -1.202 118.364 119.600 -0.057 0.000 2.159 1343 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 1343 M C 2.107 178.511 176.300 0.173 0.000 1.063 1343 M CA 1.395 56.676 55.300 -0.031 0.000 1.110 1343 M CB -0.338 32.084 32.600 -0.296 0.000 1.374 1343 M HN 0.081 nan 8.290 nan 0.000 0.411 1344 K N 0.437 120.890 120.400 0.087 0.000 2.057 1344 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 1344 K C 2.115 178.774 176.600 0.099 0.000 1.049 1344 K CA 1.645 57.987 56.287 0.092 0.000 0.931 1344 K CB -0.681 31.846 32.500 0.045 0.000 0.714 1344 K HN 0.333 nan 8.250 nan 0.000 0.440 1345 A N 1.512 124.392 122.820 0.101 0.000 1.933 1345 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 1345 A C 2.284 180.022 177.584 0.256 0.000 1.175 1345 A CA 1.219 53.345 52.037 0.148 0.000 0.628 1345 A CB -0.594 18.499 19.000 0.154 0.000 0.814 1345 A HN 0.203 nan 8.150 nan 0.000 0.444 1346 I N -0.183 120.521 120.570 0.224 0.000 2.208 1346 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 1346 I C 2.236 178.471 176.117 0.197 0.000 1.097 1346 I CA 1.298 62.739 61.300 0.236 0.000 1.363 1346 I CB -0.324 37.818 38.000 0.238 0.000 1.051 1346 I HN 0.334 nan 8.210 nan 0.000 0.413 1347 I N 0.331 120.987 120.570 0.142 0.000 2.248 1347 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 1347 I C 2.463 178.601 176.117 0.036 0.000 1.107 1347 I CA 1.635 62.962 61.300 0.046 0.000 1.373 1347 I CB -0.669 37.350 38.000 0.031 0.000 1.055 1347 I HN 0.271 nan 8.210 nan 0.000 0.418 1348 T N -0.283 114.296 114.554 0.041 0.000 2.777 1348 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 1348 T C 1.740 176.388 174.700 -0.087 0.000 1.040 1348 T CA 1.356 63.425 62.100 -0.052 0.000 1.141 1348 T CB -0.363 68.431 68.868 -0.123 0.000 0.868 1348 T HN 0.258 nan 8.240 nan 0.000 0.444 1349 Y N 1.236 121.531 120.300 -0.008 0.000 2.242 1349 Y HA 0.046 4.597 4.550 0.000 0.000 0.291 1349 Y C 1.887 177.777 175.900 -0.016 0.000 1.137 1349 Y CA 0.684 58.778 58.100 -0.010 0.000 1.181 1349 Y CB -0.066 38.391 38.460 -0.006 0.000 0.989 1349 Y HN -0.009 nan 8.280 nan 0.000 0.527 1350 R N 0.000 120.577 120.500 0.128 0.000 2.786 1350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1350 R CA 0.000 56.127 56.100 0.044 0.000 0.921 1350 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 1350 R HN 0.000 nan 8.270 nan 0.000 0.535