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_B DATA FIRST_RESID 1216 DATA SEQUENCE GAMGDSIKQL LMAGQINKAF HQALLANDLG LVEFTLRHTD XXXXXXXXXX DATA SEQUENCE RLEQKVLLSL IQQISADMTN HNELKQRYLN EALLAINMAD PITREHAPKV DATA SEQUENCE LTELYRNCQQ FIKNSPKNSQ FSNVRLLMKA IITYRDQL 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 0.000 174.834 174.900 -0.111 0.000 0.946 1216 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 1217 A N 0.108 122.880 122.820 -0.079 0.000 1.927 1217 A HA -0.064 4.255 4.320 -0.000 0.000 0.220 1217 A C 2.427 179.970 177.584 -0.070 0.000 1.185 1217 A CA 2.871 54.873 52.037 -0.060 0.000 0.639 1217 A CB -0.566 18.406 19.000 -0.046 0.000 0.820 1217 A HN 0.631 nan 8.150 nan 0.000 0.451 1218 M N -0.672 118.870 119.600 -0.097 0.000 2.077 1218 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 1218 M C 2.133 178.355 176.300 -0.129 0.000 1.070 1218 M CA 1.932 57.170 55.300 -0.104 0.000 1.125 1218 M CB -0.477 32.048 32.600 -0.125 0.000 1.339 1218 M HN 0.397 nan 8.290 nan 0.000 0.409 1219 G N -0.349 108.305 108.800 -0.244 0.000 2.418 1219 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 1219 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 1219 G C 0.991 175.882 174.900 -0.016 0.000 1.158 1219 G CA 1.313 46.212 45.100 -0.335 0.000 0.771 1219 G HN 0.440 nan 8.290 nan 0.000 0.545 1220 D N 0.227 120.600 120.400 -0.046 0.000 2.117 1220 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 1220 D C 2.694 178.991 176.300 -0.005 0.000 0.982 1220 D CA 1.322 55.316 54.000 -0.011 0.000 0.828 1220 D CB -0.389 40.397 40.800 -0.022 0.000 0.967 1220 D HN 0.312 nan 8.370 nan 0.000 0.464 1221 S N -0.163 115.529 115.700 -0.013 0.000 2.368 1221 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 1221 S C 2.107 176.710 174.600 0.006 0.000 1.030 1221 S CA 0.604 58.801 58.200 -0.005 0.000 0.999 1221 S CB -0.274 62.920 63.200 -0.010 0.000 0.844 1221 S HN 0.173 nan 8.310 nan 0.000 0.459 1222 I N 1.045 121.626 120.570 0.018 0.000 2.179 1222 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 1222 I C 2.654 178.775 176.117 0.007 0.000 1.088 1222 I CA 1.355 62.671 61.300 0.025 0.000 1.357 1222 I CB -0.264 37.781 38.000 0.075 0.000 1.051 1222 I HN 0.281 nan 8.210 nan 0.000 0.409 1223 K N 0.236 120.636 120.400 0.000 0.000 2.032 1223 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 1223 K C 2.230 178.819 176.600 -0.019 0.000 1.048 1223 K CA 1.319 57.570 56.287 -0.060 0.000 0.927 1223 K CB -0.118 32.319 32.500 -0.105 0.000 0.712 1223 K HN 0.301 nan 8.250 nan 0.000 0.441 1224 Q N 0.570 120.367 119.800 -0.006 0.000 2.084 1224 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 1224 Q C 2.308 178.313 176.000 0.008 0.000 0.978 1224 Q CA 1.244 57.048 55.803 0.002 0.000 0.844 1224 Q CB -0.235 28.505 28.738 0.003 0.000 0.898 1224 Q HN 0.356 nan 8.270 nan 0.000 0.426 1225 L N 0.302 121.531 121.223 0.010 0.000 2.017 1225 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 1225 L C 2.512 179.397 176.870 0.025 0.000 1.073 1225 L CA 0.925 55.775 54.840 0.017 0.000 0.745 1225 L CB -0.583 41.487 42.059 0.018 0.000 0.894 1225 L HN 0.167 nan 8.230 nan 0.000 0.432 1226 L N -1.054 120.184 121.223 0.025 0.000 2.012 1226 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 1226 L C 2.538 179.430 176.870 0.036 0.000 1.073 1226 L CA 1.577 56.442 54.840 0.042 0.000 0.748 1226 L CB -0.307 41.772 42.059 0.033 0.000 0.891 1226 L HN 0.341 nan 8.230 nan 0.000 0.431 1227 M N -1.336 118.278 119.600 0.023 0.000 2.562 1227 M HA -0.016 4.463 4.480 -0.000 0.000 0.257 1227 M C 1.817 178.128 176.300 0.019 0.000 1.099 1227 M CA 0.744 56.057 55.300 0.022 0.000 1.099 1227 M CB -0.018 32.593 32.600 0.018 0.000 1.427 1227 M HN 0.228 nan 8.290 nan 0.000 0.489 1228 A N -0.325 122.506 122.820 0.018 0.000 2.251 1228 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 1228 A C 1.597 179.192 177.584 0.018 0.000 1.187 1228 A CA 0.639 52.686 52.037 0.016 0.000 0.823 1228 A CB -0.701 18.307 19.000 0.014 0.000 0.846 1228 A HN 0.596 nan 8.150 nan 0.000 0.486 1229 G N -1.120 107.693 108.800 0.023 0.000 2.148 1229 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 1229 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 1229 G C 0.174 175.086 174.900 0.021 0.000 0.981 1229 G CA 0.300 45.413 45.100 0.023 0.000 0.670 1229 G HN 0.453 nan 8.290 nan 0.000 0.528 1230 Q N 0.060 119.874 119.800 0.023 0.000 3.207 1230 Q HA 0.445 4.785 4.340 -0.000 0.000 0.335 1230 Q C 1.912 177.928 176.000 0.028 0.000 1.374 1230 Q CA -0.261 55.551 55.803 0.015 0.000 1.023 1230 Q CB -0.096 28.650 28.738 0.013 0.000 1.576 1230 Q HN 0.659 nan 8.270 nan 0.000 0.515 1231 I N -0.500 120.095 120.570 0.043 0.000 2.252 1231 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 1231 I C 1.491 177.677 176.117 0.115 0.000 1.102 1231 I CA 0.995 62.367 61.300 0.119 0.000 1.385 1231 I CB -0.030 38.028 38.000 0.096 0.000 1.064 1231 I HN 0.368 nan 8.210 nan 0.000 0.414 1232 N N 0.981 119.651 118.700 -0.050 0.000 2.069 1232 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 1232 N C 1.795 177.017 175.510 -0.480 0.000 1.031 1232 N CA 1.214 54.127 53.050 -0.228 0.000 0.852 1232 N CB -0.039 38.303 38.487 -0.241 0.000 1.018 1232 N HN 0.249 nan 8.380 nan 0.000 0.423 1233 K N 0.501 120.725 120.400 -0.295 0.000 2.063 1233 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 1233 K C 2.142 178.713 176.600 -0.048 0.000 1.048 1233 K CA 1.172 57.352 56.287 -0.179 0.000 0.928 1233 K CB -0.211 32.278 32.500 -0.019 0.000 0.713 1233 K HN 0.186 nan 8.250 nan 0.000 0.442 1234 A N 0.971 123.795 122.820 0.008 0.000 1.883 1234 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 1234 A C 1.966 179.549 177.584 -0.002 0.000 1.186 1234 A CA 1.468 53.515 52.037 0.018 0.000 0.624 1234 A CB -0.743 18.276 19.000 0.031 0.000 0.822 1234 A HN 0.206 nan 8.150 nan 0.000 0.444 1235 F N -0.362 119.549 119.950 -0.064 0.000 2.259 1235 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 1235 F C 2.310 178.150 175.800 0.067 0.000 1.088 1235 F CA 1.589 59.581 58.000 -0.013 0.000 1.358 1235 F CB -0.661 38.325 39.000 -0.023 0.000 1.040 1235 F HN 0.399 nan 8.300 nan 0.000 0.505 1236 H N -1.363 117.813 119.070 0.177 0.000 2.289 1236 H HA -0.268 4.287 4.556 -0.000 0.000 0.296 1236 H C 2.187 177.545 175.328 0.051 0.000 1.091 1236 H CA 1.358 57.464 56.048 0.096 0.000 1.274 1236 H CB -0.156 29.648 29.762 0.069 0.000 1.364 1236 H HN 0.158 nan 8.280 nan 0.000 0.490 1237 Q N 0.946 120.843 119.800 0.162 0.000 2.084 1237 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 1237 Q C 2.382 178.398 176.000 0.027 0.000 0.978 1237 Q CA 1.589 57.434 55.803 0.069 0.000 0.844 1237 Q CB -0.243 28.516 28.738 0.036 0.000 0.898 1237 Q HN 0.453 nan 8.270 nan 0.000 0.426 1238 A N -0.067 122.749 122.820 -0.007 0.000 1.898 1238 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 1238 A C 2.040 179.624 177.584 -0.001 0.000 1.181 1238 A CA 1.398 53.407 52.037 -0.047 0.000 0.620 1238 A CB -0.673 18.224 19.000 -0.171 0.000 0.819 1238 A HN 0.443 nan 8.150 nan 0.000 0.442 1239 L N -0.731 120.524 121.223 0.053 0.000 2.240 1239 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 1239 L C 2.052 178.957 176.870 0.058 0.000 1.106 1239 L CA 0.422 55.309 54.840 0.078 0.000 0.793 1239 L CB -0.320 41.823 42.059 0.141 0.000 0.927 1239 L HN 0.312 nan 8.230 nan 0.000 0.446 1240 L N -0.425 120.830 121.223 0.053 0.000 2.492 1240 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 1240 L C 2.551 179.430 176.870 0.014 0.000 1.132 1240 L CA 0.276 55.134 54.840 0.030 0.000 0.850 1240 L CB -0.409 41.665 42.059 0.026 0.000 0.966 1240 L HN 0.195 nan 8.230 nan 0.000 0.454 1241 A N -0.321 122.504 122.820 0.009 0.000 2.119 1241 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 1241 A C 1.064 178.645 177.584 -0.005 0.000 1.152 1241 A CA 0.511 52.545 52.037 -0.006 0.000 0.708 1241 A CB -0.394 18.593 19.000 -0.021 0.000 0.805 1241 A HN 0.559 nan 8.150 nan 0.000 0.460 1242 N N -0.063 118.639 118.700 0.004 0.000 2.667 1242 N HA -0.173 4.566 4.740 -0.000 0.000 0.263 1242 N C -1.171 174.339 175.510 -0.000 0.000 1.038 1242 N CA 1.105 54.159 53.050 0.006 0.000 0.749 1242 N CB -1.065 37.425 38.487 0.006 0.000 0.892 1242 N HN 0.493 nan 8.380 nan 0.000 0.546 1243 D N 0.767 121.166 120.400 -0.002 0.000 2.365 1243 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 1243 D C 0.595 176.893 176.300 -0.003 0.000 1.368 1243 D CA -0.636 53.358 54.000 -0.008 0.000 1.001 1243 D CB 0.422 41.207 40.800 -0.025 0.000 1.364 1243 D HN 0.139 nan 8.370 nan 0.000 0.577 1244 L N 3.836 125.063 121.223 0.007 0.000 2.201 1244 L HA 0.217 4.557 4.340 -0.000 0.000 0.212 1244 L C 2.044 178.922 176.870 0.014 0.000 1.105 1244 L CA 2.366 57.215 54.840 0.013 0.000 0.775 1244 L CB -0.366 41.707 42.059 0.022 0.000 0.913 1244 L HN 0.566 nan 8.230 nan 0.000 0.440 1245 G N -0.524 108.283 108.800 0.012 0.000 2.422 1245 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 1245 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 1245 G C 1.536 176.459 174.900 0.039 0.000 1.146 1245 G CA 0.918 46.030 45.100 0.022 0.000 0.769 1245 G HN 0.386 nan 8.290 nan 0.000 0.547 1246 L N 0.783 122.007 121.223 0.002 0.000 2.093 1246 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 1246 L C 2.930 179.827 176.870 0.045 0.000 1.085 1246 L CA 1.127 55.968 54.840 0.001 0.000 0.755 1246 L CB -0.355 41.666 42.059 -0.064 0.000 0.904 1246 L HN 0.088 nan 8.230 nan 0.000 0.435 1247 V N -0.341 119.569 119.914 -0.006 0.000 2.295 1247 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 1247 V C 2.447 178.500 176.094 -0.069 0.000 1.049 1247 V CA 2.022 64.287 62.300 -0.059 0.000 1.024 1247 V CB -0.691 31.114 31.823 -0.029 0.000 0.648 1247 V HN 0.483 nan 8.190 nan 0.000 0.447 1248 E N -0.422 119.771 120.200 -0.012 0.000 2.110 1248 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 1248 E C 2.036 178.639 176.600 0.004 0.000 0.988 1248 E CA 1.571 57.958 56.400 -0.021 0.000 0.804 1248 E CB -0.292 29.415 29.700 0.011 0.000 0.745 1248 E HN 0.654 nan 8.360 nan 0.000 0.458 1249 F N 1.900 121.813 119.950 -0.061 0.000 2.120 1249 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 1249 F C 2.252 178.063 175.800 0.017 0.000 1.095 1249 F CA 1.859 59.864 58.000 0.009 0.000 1.249 1249 F CB -0.394 38.607 39.000 0.002 0.000 0.995 1249 F HN -0.124 nan 8.300 nan 0.000 0.480 1250 T N 1.809 116.338 114.554 -0.042 0.000 2.777 1250 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 1250 T C 2.105 176.595 174.700 -0.351 0.000 1.040 1250 T CA 1.661 63.588 62.100 -0.288 0.000 1.141 1250 T CB -0.474 68.118 68.868 -0.461 0.000 0.868 1250 T HN 0.268 nan 8.240 nan 0.000 0.444 1251 L N 0.383 121.395 121.223 -0.351 0.000 2.046 1251 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 1251 L C 2.941 179.683 176.870 -0.215 0.000 1.077 1251 L CA 1.344 55.920 54.840 -0.441 0.000 0.747 1251 L CB -0.564 41.156 42.059 -0.566 0.000 0.896 1251 L HN 0.149 nan 8.230 nan 0.000 0.432 1252 R N -0.832 119.539 120.500 -0.214 0.000 2.105 1252 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 1252 R C 2.141 178.224 176.300 -0.360 0.000 1.135 1252 R CA 1.121 57.070 56.100 -0.252 0.000 0.967 1252 R CB -0.332 29.784 30.300 -0.306 0.000 0.861 1252 R HN 0.498 nan 8.270 nan 0.000 0.442 1253 H N -1.281 117.600 119.070 -0.314 0.000 2.551 1253 H HA 0.003 4.559 4.556 -0.000 0.000 0.266 1253 H C 2.043 177.296 175.328 -0.126 0.000 0.964 1253 H CA 1.459 57.336 56.048 -0.284 0.000 1.180 1253 H CB 0.488 29.948 29.762 -0.503 0.000 1.408 1253 H HN 0.261 nan 8.280 nan 0.000 0.563 1254 T N -1.162 113.413 114.554 0.035 0.000 3.031 1254 T HA 0.058 4.408 4.350 -0.000 0.000 0.254 1254 T C 0.914 175.715 174.700 0.169 0.000 1.060 1254 T CA 1.130 63.318 62.100 0.146 0.000 1.135 1254 T CB -0.289 68.755 68.868 0.294 0.000 0.896 1254 T HN 0.532 nan 8.240 nan 0.000 0.472 1267 L N 2.609 123.765 121.223 -0.111 0.000 2.455 1267 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 1267 L C 0.697 177.522 176.870 -0.076 0.000 1.174 1267 L CA -0.215 54.536 54.840 -0.147 0.000 0.869 1267 L CB 0.826 42.726 42.059 -0.265 0.000 1.130 1267 L HN 0.813 nan 8.230 nan 0.000 0.474 1268 E N 2.207 122.383 120.200 -0.040 0.000 2.437 1268 E HA -0.077 4.273 4.350 -0.000 0.000 0.263 1268 E C 0.593 177.196 176.600 0.006 0.000 1.030 1268 E CA -0.376 56.029 56.400 0.008 0.000 0.934 1268 E CB 0.581 30.321 29.700 0.067 0.000 0.943 1268 E HN 0.483 nan 8.360 nan 0.000 0.444 1269 Q N 2.526 122.335 119.800 0.015 0.000 2.061 1269 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 1269 Q C 1.984 178.008 176.000 0.039 0.000 0.984 1269 Q CA 1.977 57.791 55.803 0.019 0.000 0.846 1269 Q CB -0.355 28.398 28.738 0.024 0.000 0.902 1269 Q HN 0.584 nan 8.270 nan 0.000 0.421 1270 K N 0.069 120.498 120.400 0.048 0.000 2.103 1270 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 1270 K C 2.018 178.668 176.600 0.083 0.000 1.048 1270 K CA 1.568 57.891 56.287 0.059 0.000 0.930 1270 K CB -0.415 32.102 32.500 0.029 0.000 0.716 1270 K HN -0.049 nan 8.250 nan 0.000 0.444 1271 V N 2.233 122.200 119.914 0.089 0.000 2.295 1271 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 1271 V C 2.469 178.595 176.094 0.053 0.000 1.049 1271 V CA 1.648 64.007 62.300 0.098 0.000 1.024 1271 V CB -0.476 31.391 31.823 0.072 0.000 0.648 1271 V HN 0.297 nan 8.190 nan 0.000 0.447 1272 L N -0.791 120.437 121.223 0.008 0.000 2.042 1272 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 1272 L C 2.397 179.281 176.870 0.023 0.000 1.076 1272 L CA 1.572 56.408 54.840 -0.006 0.000 0.749 1272 L CB -0.599 41.442 42.059 -0.031 0.000 0.893 1272 L HN 0.291 nan 8.230 nan 0.000 0.432 1273 L N -1.233 120.018 121.223 0.047 0.000 2.109 1273 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 1273 L C 2.851 179.768 176.870 0.079 0.000 1.086 1273 L CA 1.114 55.989 54.840 0.059 0.000 0.760 1273 L CB -0.455 41.687 42.059 0.138 0.000 0.910 1273 L HN 0.241 nan 8.230 nan 0.000 0.437 1274 S N 0.280 116.046 115.700 0.110 0.000 2.355 1274 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 1274 S C 1.978 176.635 174.600 0.095 0.000 1.031 1274 S CA 1.222 59.489 58.200 0.112 0.000 0.993 1274 S CB -0.224 63.046 63.200 0.118 0.000 0.859 1274 S HN 0.274 nan 8.310 nan 0.000 0.453 1275 L N 1.793 123.080 121.223 0.107 0.000 2.012 1275 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 1275 L C 2.094 179.011 176.870 0.079 0.000 1.073 1275 L CA 1.821 56.732 54.840 0.119 0.000 0.748 1275 L CB -0.725 41.423 42.059 0.149 0.000 0.891 1275 L HN 0.442 nan 8.230 nan 0.000 0.431 1276 I N -0.761 119.838 120.570 0.049 0.000 2.163 1276 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 1276 I C 2.635 178.755 176.117 0.005 0.000 1.085 1276 I CA 1.742 63.051 61.300 0.015 0.000 1.347 1276 I CB -0.573 37.413 38.000 -0.023 0.000 1.044 1276 I HN 0.509 nan 8.210 nan 0.000 0.408 1277 Q N 0.993 120.799 119.800 0.010 0.000 2.096 1277 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 1277 Q C 2.103 178.115 176.000 0.020 0.000 0.982 1277 Q CA 1.879 57.687 55.803 0.008 0.000 0.850 1277 Q CB -0.105 28.647 28.738 0.023 0.000 0.901 1277 Q HN 0.607 nan 8.270 nan 0.000 0.422 1278 Q N -0.163 119.660 119.800 0.038 0.000 2.083 1278 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 1278 Q C 2.344 178.365 176.000 0.035 0.000 0.969 1278 Q CA 1.095 56.921 55.803 0.039 0.000 0.838 1278 Q CB 0.021 28.790 28.738 0.052 0.000 0.900 1278 Q HN 0.439 nan 8.270 nan 0.000 0.436 1279 I N 0.985 121.580 120.570 0.042 0.000 2.163 1279 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 1279 I C 2.451 178.582 176.117 0.023 0.000 1.085 1279 I CA 1.565 62.895 61.300 0.050 0.000 1.347 1279 I CB -0.223 37.821 38.000 0.072 0.000 1.044 1279 I HN 0.201 nan 8.210 nan 0.000 0.408 1280 S N 0.577 116.266 115.700 -0.018 0.000 2.528 1280 S HA 0.165 4.635 4.470 -0.000 0.000 0.219 1280 S C 2.051 176.625 174.600 -0.044 0.000 0.985 1280 S CA 0.329 58.483 58.200 -0.077 0.000 0.914 1280 S CB 0.004 63.139 63.200 -0.108 0.000 0.776 1280 S HN 0.336 nan 8.310 nan 0.000 0.526 1281 A N 1.863 124.678 122.820 -0.009 0.000 1.940 1281 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 1281 A C 1.413 179.005 177.584 0.014 0.000 1.176 1281 A CA 1.587 53.626 52.037 0.004 0.000 0.631 1281 A CB -1.328 17.681 19.000 0.015 0.000 0.814 1281 A HN 0.821 nan 8.150 nan 0.000 0.446 1282 D N -1.197 119.216 120.400 0.022 0.000 2.432 1282 D HA 0.647 5.287 4.640 -0.000 0.000 0.265 1282 D C 0.142 176.478 176.300 0.060 0.000 1.160 1282 D CA -0.396 53.630 54.000 0.043 0.000 0.911 1282 D CB 0.062 40.889 40.800 0.047 0.000 1.052 1282 D HN 0.277 nan 8.370 nan 0.000 0.508 1283 M N 0.897 120.533 119.600 0.060 0.000 2.383 1283 M HA 0.152 4.632 4.480 -0.000 0.000 0.247 1283 M C 2.679 179.151 176.300 0.287 0.000 1.117 1283 M CA 0.745 56.096 55.300 0.085 0.000 0.995 1283 M CB 0.358 32.870 32.600 -0.147 0.000 1.480 1283 M HN 0.617 nan 8.290 nan 0.000 0.485 1284 T N 0.642 115.315 114.554 0.198 0.000 2.665 1284 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 1284 T C 1.483 176.301 174.700 0.197 0.000 1.035 1284 T CA 2.427 64.634 62.100 0.178 0.000 1.151 1284 T CB -1.055 67.874 68.868 0.103 0.000 0.862 1284 T HN 0.575 nan 8.240 nan 0.000 0.438 1285 N N 0.346 119.148 118.700 0.169 0.000 2.279 1285 N HA 0.203 4.942 4.740 -0.000 0.000 0.226 1285 N C 0.332 175.946 175.510 0.173 0.000 1.126 1285 N CA -0.149 52.990 53.050 0.147 0.000 0.846 1285 N CB -0.570 37.971 38.487 0.091 0.000 1.050 1285 N HN 0.845 nan 8.380 nan 0.000 0.502 1286 H N 1.610 120.748 119.070 0.113 0.000 3.016 1286 H HA 0.067 4.623 4.556 -0.000 0.000 0.345 1286 H C -0.272 175.098 175.328 0.070 0.000 1.066 1286 H CA 1.089 57.149 56.048 0.021 0.000 1.390 1286 H CB 0.727 30.365 29.762 -0.207 0.000 1.344 1286 H HN 0.756 nan 8.280 nan 0.000 0.605 1287 N N 1.631 120.047 118.700 -0.473 0.000 3.243 1287 N HA -0.025 4.715 4.740 -0.000 0.000 0.280 1287 N C 0.439 175.736 175.510 -0.354 0.000 1.545 1287 N CA -0.715 52.169 53.050 -0.275 0.000 0.854 1287 N CB 0.504 38.930 38.487 -0.102 0.000 1.612 1287 N HN 0.634 nan 8.380 nan 0.000 0.577 1288 E N -0.805 119.303 120.200 -0.153 0.000 2.072 1288 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 1288 E C 1.522 178.083 176.600 -0.065 0.000 0.985 1288 E CA 0.871 57.212 56.400 -0.097 0.000 0.801 1288 E CB -0.020 29.659 29.700 -0.036 0.000 0.750 1288 E HN 0.436 nan 8.360 nan 0.000 0.452 1289 L N 1.533 122.733 121.223 -0.038 0.000 2.012 1289 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 1289 L C 1.961 178.884 176.870 0.087 0.000 1.073 1289 L CA 1.940 56.806 54.840 0.042 0.000 0.748 1289 L CB -0.248 41.825 42.059 0.023 0.000 0.891 1289 L HN -0.032 nan 8.230 nan 0.000 0.431 1290 K N -1.158 119.230 120.400 -0.019 0.000 2.148 1290 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 1290 K C 2.128 178.779 176.600 0.085 0.000 1.050 1290 K CA 1.213 57.518 56.287 0.031 0.000 0.942 1290 K CB -0.125 32.371 32.500 -0.006 0.000 0.724 1290 K HN 0.308 nan 8.250 nan 0.000 0.446 1291 Q N 1.601 121.360 119.800 -0.067 0.000 2.123 1291 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 1291 Q C 1.926 177.963 176.000 0.061 0.000 0.966 1291 Q CA 1.457 57.297 55.803 0.062 0.000 0.845 1291 Q CB -0.053 28.667 28.738 -0.030 0.000 0.907 1291 Q HN 0.171 nan 8.270 nan 0.000 0.439 1292 R N -1.447 119.078 120.500 0.042 0.000 2.081 1292 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 1292 R C 1.703 177.983 176.300 -0.034 0.000 1.131 1292 R CA 1.571 57.669 56.100 -0.004 0.000 0.960 1292 R CB -0.380 29.909 30.300 -0.018 0.000 0.856 1292 R HN 0.354 nan 8.270 nan 0.000 0.436 1293 Y N -0.219 120.087 120.300 0.011 0.000 2.395 1293 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 1293 Y C 1.866 177.774 175.900 0.012 0.000 1.123 1293 Y CA 0.573 58.685 58.100 0.020 0.000 1.227 1293 Y CB 0.049 38.542 38.460 0.055 0.000 1.012 1293 Y HN 0.101 nan 8.280 nan 0.000 0.552 1294 L N 0.538 121.857 121.223 0.161 0.000 2.012 1294 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 1294 L C 2.158 179.040 176.870 0.020 0.000 1.073 1294 L CA 1.828 56.715 54.840 0.078 0.000 0.748 1294 L CB -1.082 41.024 42.059 0.078 0.000 0.891 1294 L HN 0.226 nan 8.230 nan 0.000 0.431 1295 N N -0.523 118.185 118.700 0.013 0.000 2.058 1295 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 1295 N C 1.747 177.235 175.510 -0.036 0.000 1.037 1295 N CA 1.652 54.695 53.050 -0.012 0.000 0.848 1295 N CB -0.079 38.401 38.487 -0.012 0.000 1.021 1295 N HN 0.339 nan 8.380 nan 0.000 0.422 1296 E N 0.074 120.230 120.200 -0.073 0.000 2.077 1296 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 1296 E C 1.892 178.450 176.600 -0.069 0.000 0.989 1296 E CA 1.110 57.448 56.400 -0.104 0.000 0.800 1296 E CB -0.406 29.161 29.700 -0.223 0.000 0.746 1296 E HN 0.516 nan 8.360 nan 0.000 0.452 1297 A N 1.451 124.248 122.820 -0.038 0.000 1.877 1297 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 1297 A C 2.278 179.811 177.584 -0.086 0.000 1.186 1297 A CA 1.218 53.233 52.037 -0.036 0.000 0.620 1297 A CB -0.722 18.283 19.000 0.009 0.000 0.822 1297 A HN 0.221 nan 8.150 nan 0.000 0.443 1298 L N -0.130 121.026 121.223 -0.112 0.000 1.990 1298 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 1298 L C 2.309 179.047 176.870 -0.220 0.000 1.072 1298 L CA 1.912 56.608 54.840 -0.240 0.000 0.755 1298 L CB -0.435 41.503 42.059 -0.201 0.000 0.889 1298 L HN 0.418 nan 8.230 nan 0.000 0.432 1299 L N -0.760 120.435 121.223 -0.046 0.000 2.265 1299 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 1299 L C 2.251 179.146 176.870 0.042 0.000 1.117 1299 L CA 0.871 55.750 54.840 0.064 0.000 0.782 1299 L CB -0.678 41.407 42.059 0.044 0.000 0.914 1299 L HN 0.398 nan 8.230 nan 0.000 0.441 1300 A N -0.582 122.227 122.820 -0.019 0.000 2.275 1300 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 1300 A C 1.040 178.616 177.584 -0.014 0.000 1.201 1300 A CA -0.360 51.667 52.037 -0.015 0.000 0.843 1300 A CB -0.246 18.730 19.000 -0.039 0.000 0.873 1300 A HN 0.204 nan 8.150 nan 0.000 0.492 1301 I N 1.661 122.204 120.570 -0.045 0.000 2.826 1301 I HA -0.098 4.071 4.170 -0.000 0.000 0.295 1301 I C 0.149 176.299 176.117 0.055 0.000 1.213 1301 I CA 0.242 61.519 61.300 -0.038 0.000 1.436 1301 I CB 0.174 38.064 38.000 -0.184 0.000 1.348 1301 I HN 0.225 nan 8.210 nan 0.000 0.570 1302 N N 7.764 126.490 118.700 0.045 0.000 2.511 1302 N HA 0.216 4.956 4.740 -0.000 0.000 0.249 1302 N C 0.335 175.881 175.510 0.061 0.000 0.971 1302 N CA -0.542 52.541 53.050 0.055 0.000 0.938 1302 N CB 1.053 39.559 38.487 0.032 0.000 1.131 1302 N HN 0.442 nan 8.380 nan 0.000 0.505 1303 M N 1.800 121.448 119.600 0.080 0.000 2.630 1303 M HA 0.057 4.537 4.480 -0.000 0.000 0.254 1303 M C 1.440 177.766 176.300 0.044 0.000 1.092 1303 M CA 0.375 55.717 55.300 0.071 0.000 1.087 1303 M CB -1.076 31.573 32.600 0.082 0.000 1.453 1303 M HN 0.646 nan 8.290 nan 0.000 0.509 1304 A N -0.449 122.392 122.820 0.035 0.000 2.119 1304 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 1304 A C 0.922 178.521 177.584 0.023 0.000 1.152 1304 A CA 0.419 52.471 52.037 0.025 0.000 0.708 1304 A CB -0.362 18.650 19.000 0.019 0.000 0.805 1304 A HN 0.356 nan 8.150 nan 0.000 0.460 1305 D N 0.164 120.580 120.400 0.027 0.000 2.325 1305 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 1305 D C -1.632 174.684 176.300 0.027 0.000 1.196 1305 D CA -1.910 52.104 54.000 0.025 0.000 0.866 1305 D CB 1.446 42.261 40.800 0.026 0.000 1.101 1305 D HN 0.087 nan 8.370 nan 0.000 0.476 1306 P HA -0.062 nan 4.420 nan 0.000 0.223 1306 P C 1.811 179.128 177.300 0.028 0.000 1.151 1306 P CA 0.551 63.665 63.100 0.023 0.000 0.787 1306 P CB 0.555 32.265 31.700 0.017 0.000 0.788 1307 I N -0.137 120.449 120.570 0.026 0.000 2.252 1307 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 1307 I C 2.284 178.438 176.117 0.063 0.000 1.102 1307 I CA 1.631 62.949 61.300 0.030 0.000 1.385 1307 I CB -1.293 36.712 38.000 0.010 0.000 1.064 1307 I HN -0.028 nan 8.210 nan 0.000 0.414 1308 T N 0.588 115.177 114.554 0.058 0.000 2.720 1308 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 1308 T C 2.022 176.762 174.700 0.066 0.000 1.037 1308 T CA 1.294 63.435 62.100 0.068 0.000 1.144 1308 T CB -0.266 68.630 68.868 0.046 0.000 0.864 1308 T HN 0.296 nan 8.240 nan 0.000 0.444 1309 R N 0.626 121.158 120.500 0.053 0.000 2.120 1309 R HA -0.047 4.292 4.340 -0.000 0.000 0.234 1309 R C 2.561 178.892 176.300 0.050 0.000 1.123 1309 R CA 1.140 57.268 56.100 0.047 0.000 0.975 1309 R CB -0.186 30.136 30.300 0.038 0.000 0.866 1309 R HN 0.563 nan 8.270 nan 0.000 0.446 1310 E N -0.288 119.950 120.200 0.062 0.000 2.072 1310 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 1310 E C 1.575 178.245 176.600 0.117 0.000 0.985 1310 E CA 1.259 57.702 56.400 0.072 0.000 0.801 1310 E CB 0.078 29.816 29.700 0.063 0.000 0.750 1310 E HN 0.305 nan 8.360 nan 0.000 0.452 1311 H N -0.762 118.311 119.070 0.004 0.000 2.553 1311 H HA 0.314 4.870 4.556 -0.000 0.000 0.276 1311 H C 1.559 176.887 175.328 -0.000 0.000 0.979 1311 H CA 1.050 57.099 56.048 0.002 0.000 1.268 1311 H CB 0.105 29.868 29.762 0.001 0.000 1.450 1311 H HN 0.208 nan 8.280 nan 0.000 0.527 1312 A N 1.432 124.239 122.820 -0.022 0.000 1.908 1312 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 1312 A C -0.185 177.344 177.584 -0.090 0.000 1.181 1312 A CA 1.315 53.300 52.037 -0.086 0.000 0.627 1312 A CB -1.329 17.654 19.000 -0.028 0.000 0.818 1312 A HN 0.403 nan 8.150 nan 0.000 0.445 1313 P HA -0.229 nan 4.420 nan 0.000 0.215 1313 P C 1.608 178.871 177.300 -0.062 0.000 1.163 1313 P CA 1.846 64.924 63.100 -0.037 0.000 0.894 1313 P CB -0.082 31.609 31.700 -0.014 0.000 0.791 1314 K N -0.196 120.152 120.400 -0.088 0.000 2.009 1314 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 1314 K C 1.882 178.403 176.600 -0.132 0.000 1.049 1314 K CA 1.766 57.994 56.287 -0.099 0.000 0.929 1314 K CB -0.707 31.731 32.500 -0.103 0.000 0.714 1314 K HN -0.110 nan 8.250 nan 0.000 0.440 1315 V N 1.685 121.460 119.914 -0.233 0.000 2.295 1315 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 1315 V C 2.320 178.351 176.094 -0.104 0.000 1.049 1315 V CA 1.647 63.825 62.300 -0.202 0.000 1.024 1315 V CB -0.345 31.314 31.823 -0.274 0.000 0.648 1315 V HN 0.335 nan 8.190 nan 0.000 0.447 1316 L N -0.649 120.522 121.223 -0.086 0.000 2.156 1316 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 1316 L C 2.597 179.478 176.870 0.018 0.000 1.095 1316 L CA 1.540 56.360 54.840 -0.032 0.000 0.770 1316 L CB -0.884 41.160 42.059 -0.025 0.000 0.914 1316 L HN 0.341 nan 8.230 nan 0.000 0.439 1317 T N -0.478 114.072 114.554 -0.006 0.000 2.708 1317 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 1317 T C 1.738 176.466 174.700 0.046 0.000 1.037 1317 T CA 1.390 63.498 62.100 0.013 0.000 1.146 1317 T CB -0.105 68.754 68.868 -0.016 0.000 0.865 1317 T HN 0.389 nan 8.240 nan 0.000 0.435 1318 E N 0.507 120.713 120.200 0.011 0.000 2.106 1318 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 1318 E C 2.152 178.761 176.600 0.015 0.000 0.984 1318 E CA 0.635 57.042 56.400 0.012 0.000 0.806 1318 E CB -0.227 29.468 29.700 -0.010 0.000 0.750 1318 E HN 0.229 nan 8.360 nan 0.000 0.458 1319 L N 0.363 121.589 121.223 0.005 0.000 1.989 1319 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 1319 L C 2.229 179.101 176.870 0.003 0.000 1.071 1319 L CA 1.808 56.638 54.840 -0.017 0.000 0.749 1319 L CB -0.780 41.261 42.059 -0.029 0.000 0.890 1319 L HN 0.105 nan 8.230 nan 0.000 0.431 1320 Y N 0.358 120.627 120.300 -0.051 0.000 2.114 1320 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 1320 Y C 2.968 178.852 175.900 -0.027 0.000 1.165 1320 Y CA 2.420 60.497 58.100 -0.038 0.000 1.148 1320 Y CB -0.200 38.245 38.460 -0.024 0.000 0.972 1320 Y HN 0.237 nan 8.280 nan 0.000 0.504 1321 R N 0.186 120.794 120.500 0.180 0.000 2.083 1321 R HA -0.213 4.126 4.340 -0.000 0.000 0.237 1321 R C 1.962 178.275 176.300 0.021 0.000 1.137 1321 R CA 1.916 58.078 56.100 0.103 0.000 0.951 1321 R CB -0.354 29.994 30.300 0.080 0.000 0.851 1321 R HN 0.392 nan 8.270 nan 0.000 0.434 1322 N N 0.103 118.799 118.700 -0.007 0.000 2.244 1322 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 1322 N C 1.807 177.281 175.510 -0.060 0.000 1.016 1322 N CA 1.321 54.354 53.050 -0.029 0.000 0.866 1322 N CB -0.346 38.114 38.487 -0.046 0.000 0.980 1322 N HN 0.334 nan 8.380 nan 0.000 0.430 1323 C N 0.951 120.165 119.300 -0.144 0.000 2.446 1323 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 1323 C C 2.761 177.682 174.990 -0.115 0.000 1.275 1323 C CA 0.275 59.180 59.018 -0.188 0.000 1.727 1323 C CB -0.923 26.617 27.740 -0.333 0.000 2.010 1323 C HN 0.501 nan 8.230 nan 0.000 0.486 1324 Q N 0.302 119.996 119.800 -0.175 0.000 2.061 1324 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 1324 Q C 2.291 178.289 176.000 -0.005 0.000 0.984 1324 Q CA 2.099 57.841 55.803 -0.101 0.000 0.846 1324 Q CB -0.246 28.468 28.738 -0.041 0.000 0.902 1324 Q HN 0.745 nan 8.270 nan 0.000 0.421 1325 Q N -0.155 119.660 119.800 0.024 0.000 2.084 1325 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 1325 Q C 1.773 177.822 176.000 0.082 0.000 0.978 1325 Q CA 1.602 57.434 55.803 0.050 0.000 0.844 1325 Q CB -0.280 28.488 28.738 0.050 0.000 0.898 1325 Q HN 0.399 nan 8.270 nan 0.000 0.426 1326 F N 0.373 120.293 119.950 -0.049 0.000 2.102 1326 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 1326 F C 1.713 177.527 175.800 0.023 0.000 1.105 1326 F CA 1.191 59.176 58.000 -0.025 0.000 1.239 1326 F CB -0.136 38.814 39.000 -0.083 0.000 0.991 1326 F HN 0.137 nan 8.300 nan 0.000 0.474 1327 I N 1.022 121.631 120.570 0.065 0.000 2.286 1327 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 1327 I C 2.365 178.534 176.117 0.087 0.000 1.115 1327 I CA 1.602 62.904 61.300 0.003 0.000 1.392 1327 I CB -1.366 36.562 38.000 -0.120 0.000 1.065 1327 I HN 0.299 nan 8.210 nan 0.000 0.418 1328 K N 0.971 121.387 120.400 0.027 0.000 2.007 1328 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 1328 K C 1.709 178.297 176.600 -0.019 0.000 1.047 1328 K CA 1.468 57.768 56.287 0.022 0.000 0.937 1328 K CB 0.060 32.571 32.500 0.019 0.000 0.718 1328 K HN 0.200 nan 8.250 nan 0.000 0.438 1329 N N -0.105 118.564 118.700 -0.052 0.000 2.415 1329 N HA 0.007 4.747 4.740 -0.000 0.000 0.176 1329 N C -0.143 175.285 175.510 -0.137 0.000 1.042 1329 N CA 0.524 53.534 53.050 -0.066 0.000 0.902 1329 N CB 0.816 39.287 38.487 -0.026 0.000 0.986 1329 N HN -0.010 nan 8.380 nan 0.000 0.447 1330 S N 1.224 116.749 115.700 -0.292 0.000 2.272 1330 S HA 0.219 4.689 4.470 -0.000 0.000 0.207 1330 S C -1.958 172.433 174.600 -0.348 0.000 1.336 1330 S CA -0.820 57.141 58.200 -0.399 0.000 1.259 1330 S CB 1.525 64.301 63.200 -0.707 0.000 1.130 1330 S HN 0.199 nan 8.310 nan 0.000 0.444 1331 P HA 0.047 nan 4.420 nan 0.000 0.233 1331 P C 0.341 177.354 177.300 -0.477 0.000 1.167 1331 P CA 0.621 63.556 63.100 -0.274 0.000 0.770 1331 P CB 0.120 31.682 31.700 -0.230 0.000 0.837 1332 K N -0.644 119.601 120.400 -0.258 0.000 2.399 1332 K HA 0.110 4.429 4.320 -0.000 0.000 0.204 1332 K C 0.867 177.421 176.600 -0.078 0.000 1.023 1332 K CA -0.381 55.792 56.287 -0.191 0.000 1.127 1332 K CB 0.073 32.492 32.500 -0.134 0.000 0.856 1332 K HN 0.004 nan 8.250 nan 0.000 0.514 1333 N N 1.425 120.103 118.700 -0.037 0.000 2.492 1333 N HA -0.065 4.675 4.740 -0.000 0.000 0.262 1333 N C 0.949 176.572 175.510 0.189 0.000 1.202 1333 N CA 0.329 53.441 53.050 0.104 0.000 0.926 1333 N CB 1.245 39.848 38.487 0.193 0.000 1.078 1333 N HN 0.132 nan 8.380 nan 0.000 0.454 1334 S N 2.659 118.455 115.700 0.160 0.000 2.440 1334 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 1334 S C 0.964 175.683 174.600 0.198 0.000 1.010 1334 S CA 0.905 59.189 58.200 0.139 0.000 0.972 1334 S CB 0.028 63.280 63.200 0.085 0.000 0.774 1334 S HN 0.638 nan 8.310 nan 0.000 0.501 1335 Q N -0.217 119.760 119.800 0.295 0.000 2.247 1335 Q HA 0.323 4.663 4.340 -0.000 0.000 0.205 1335 Q C 0.915 177.158 176.000 0.405 0.000 0.896 1335 Q CA -0.174 55.807 55.803 0.298 0.000 0.950 1335 Q CB -0.495 28.394 28.738 0.251 0.000 1.054 1335 Q HN 0.708 nan 8.270 nan 0.000 0.482 1336 F N 1.253 121.363 119.950 0.267 0.000 2.075 1336 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 1336 F C 2.006 177.900 175.800 0.156 0.000 1.113 1336 F CA 1.606 59.750 58.000 0.239 0.000 1.218 1336 F CB 0.109 39.163 39.000 0.090 0.000 0.984 1336 F HN -0.020 nan 8.300 nan 0.000 0.472 1337 S N 0.446 116.305 115.700 0.266 0.000 2.406 1337 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 1337 S C 1.650 176.267 174.600 0.029 0.000 1.020 1337 S CA 1.024 59.286 58.200 0.103 0.000 0.965 1337 S CB -0.439 62.857 63.200 0.160 0.000 0.798 1337 S HN 0.419 nan 8.310 nan 0.000 0.488 1338 N N 1.500 120.242 118.700 0.069 0.000 2.120 1338 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 1338 N C 1.693 177.201 175.510 -0.002 0.000 1.024 1338 N CA 0.952 54.027 53.050 0.042 0.000 0.852 1338 N CB -0.719 37.808 38.487 0.067 0.000 1.003 1338 N HN 0.200 nan 8.380 nan 0.000 0.424 1339 V N 1.492 121.397 119.914 -0.016 0.000 2.343 1339 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 1339 V C 2.288 178.287 176.094 -0.158 0.000 1.051 1339 V CA 1.400 63.636 62.300 -0.107 0.000 1.036 1339 V CB -0.388 31.367 31.823 -0.113 0.000 0.654 1339 V HN 0.273 nan 8.190 nan 0.000 0.451 1340 R N -0.365 120.013 120.500 -0.203 0.000 2.091 1340 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 1340 R C 2.334 178.578 176.300 -0.094 0.000 1.136 1340 R CA 1.467 57.449 56.100 -0.197 0.000 0.959 1340 R CB -0.442 29.719 30.300 -0.232 0.000 0.856 1340 R HN 0.402 nan 8.270 nan 0.000 0.437 1341 L N 0.450 121.641 121.223 -0.054 0.000 2.093 1341 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 1341 L C 2.404 179.271 176.870 -0.004 0.000 1.085 1341 L CA 0.737 55.569 54.840 -0.014 0.000 0.755 1341 L CB -0.307 41.753 42.059 0.002 0.000 0.904 1341 L HN 0.216 nan 8.230 nan 0.000 0.435 1342 L N -0.218 120.990 121.223 -0.025 0.000 2.042 1342 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 1342 L C 2.476 179.349 176.870 0.004 0.000 1.076 1342 L CA 1.838 56.669 54.840 -0.015 0.000 0.749 1342 L CB -0.273 41.752 42.059 -0.057 0.000 0.893 1342 L HN 0.178 nan 8.230 nan 0.000 0.432 1343 M N -1.258 118.310 119.600 -0.053 0.000 2.159 1343 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 1343 M C 2.125 178.538 176.300 0.188 0.000 1.063 1343 M CA 1.369 56.658 55.300 -0.018 0.000 1.110 1343 M CB -0.381 32.033 32.600 -0.309 0.000 1.374 1343 M HN 0.056 nan 8.290 nan 0.000 0.411 1344 K N 0.564 121.023 120.400 0.098 0.000 2.032 1344 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 1344 K C 2.100 178.758 176.600 0.098 0.000 1.048 1344 K CA 1.806 58.150 56.287 0.095 0.000 0.927 1344 K CB -0.754 31.774 32.500 0.048 0.000 0.712 1344 K HN 0.362 nan 8.250 nan 0.000 0.441 1345 A N 1.222 124.103 122.820 0.102 0.000 1.930 1345 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 1345 A C 2.308 180.033 177.584 0.235 0.000 1.175 1345 A CA 1.155 53.273 52.037 0.135 0.000 0.627 1345 A CB -0.563 18.530 19.000 0.154 0.000 0.815 1345 A HN 0.214 nan 8.150 nan 0.000 0.443 1346 I N 0.128 120.841 120.570 0.238 0.000 2.208 1346 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 1346 I C 2.083 178.316 176.117 0.193 0.000 1.097 1346 I CA 0.866 62.324 61.300 0.264 0.000 1.363 1346 I CB -0.299 37.868 38.000 0.279 0.000 1.051 1346 I HN 0.245 nan 8.210 nan 0.000 0.413 1347 I N 0.684 121.333 120.570 0.133 0.000 2.194 1347 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 1347 I C 2.609 178.735 176.117 0.015 0.000 1.093 1347 I CA 1.867 63.188 61.300 0.034 0.000 1.355 1347 I CB -1.834 36.180 38.000 0.023 0.000 1.046 1347 I HN 0.278 nan 8.210 nan 0.000 0.413 1348 T N 0.200 114.756 114.554 0.002 0.000 2.720 1348 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 1348 T C 1.925 176.524 174.700 -0.168 0.000 1.037 1348 T CA 1.526 63.562 62.100 -0.108 0.000 1.144 1348 T CB -0.501 68.253 68.868 -0.190 0.000 0.864 1348 T HN 0.207 nan 8.240 nan 0.000 0.444 1349 Y N 1.291 121.588 120.300 -0.004 0.000 2.200 1349 Y HA -0.003 4.546 4.550 -0.000 0.000 0.290 1349 Y C 2.753 178.644 175.900 -0.016 0.000 1.137 1349 Y CA 0.855 58.950 58.100 -0.007 0.000 1.163 1349 Y CB -0.155 38.304 38.460 -0.002 0.000 0.988 1349 Y HN 0.024 nan 8.280 nan 0.000 0.518 1350 R N -0.102 120.469 120.500 0.118 0.000 2.115 1350 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 1350 R C 1.369 177.671 176.300 0.005 0.000 1.100 1350 R CA 1.424 57.549 56.100 0.042 0.000 0.980 1350 R CB -0.372 29.926 30.300 -0.003 0.000 0.875 1350 R HN 0.350 nan 8.270 nan 0.000 0.445 1351 D N 0.525 120.917 120.400 -0.015 0.000 2.178 1351 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 1351 D C 1.791 178.074 176.300 -0.028 0.000 0.980 1351 D CA 1.062 55.045 54.000 -0.029 0.000 0.842 1351 D CB -0.051 40.723 40.800 -0.042 0.000 0.948 1351 D HN 0.240 nan 8.370 nan 0.000 0.472 1352 Q N -0.351 119.428 119.800 -0.035 0.000 2.311 1352 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 1352 Q C 0.655 176.658 176.000 0.005 0.000 0.954 1352 Q CA 0.152 55.934 55.803 -0.034 0.000 0.885 1352 Q CB 0.189 28.878 28.738 -0.082 0.000 0.963 1352 Q HN 0.244 nan 8.270 nan 0.000 0.471 1353 L N 0.000 121.239 121.223 0.026 0.000 2.949 1353 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1353 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1353 L CB 0.000 42.080 42.059 0.034 0.000 0.961 1353 L HN 0.000 nan 8.230 nan 0.000 0.502