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 2ftk_1_E DATA FIRST_RESID 1203 DATA SEQUENCE NEKILIVDDQ SGIRILLNEV FNKEGYQTFQ AANGLQALDI VTKERPDLVL DATA SEQUENCE LXMKIPGMDG IEILKRMKVI DENIRVIIMT AYGELDMIQE SKELGALTHF DATA SEQUENCE AKPFDIDEIR DAVKKYLPL 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 1203 N HA 0.000 nan 4.740 nan 0.000 0.220 1203 N C 0.000 175.573 175.510 0.104 0.000 1.280 1203 N CA 0.000 53.084 53.050 0.057 0.000 0.885 1203 N CB 0.000 38.511 38.487 0.039 0.000 1.341 1204 E N 1.995 122.296 120.200 0.167 0.000 2.200 1204 E HA 0.267 4.617 4.350 0.000 0.000 0.283 1204 E C -0.781 175.937 176.600 0.198 0.000 1.015 1204 E CA -0.290 56.234 56.400 0.206 0.000 0.819 1204 E CB 1.331 31.212 29.700 0.302 0.000 1.081 1204 E HN 0.085 nan 8.360 nan 0.000 0.397 1205 K N 3.820 124.310 120.400 0.151 0.000 2.312 1205 K HA 0.332 4.653 4.320 0.000 0.000 0.287 1205 K C -0.334 176.318 176.600 0.085 0.000 1.062 1205 K CA 0.051 56.457 56.287 0.198 0.000 0.934 1205 K CB 0.729 33.405 32.500 0.294 0.000 1.027 1205 K HN 0.406 nan 8.250 nan 0.000 0.478 1206 I N 4.286 124.890 120.570 0.057 0.000 2.447 1206 I HA 0.169 4.339 4.170 0.000 0.000 0.287 1206 I C -1.055 175.091 176.117 0.049 0.000 1.023 1206 I CA -1.189 60.050 61.300 -0.101 0.000 1.083 1206 I CB 1.594 39.331 38.000 -0.439 0.000 1.245 1206 I HN 0.334 nan 8.210 nan 0.000 0.434 1207 L N 8.366 129.607 121.223 0.031 0.000 2.282 1207 L HA 0.543 4.883 4.340 0.000 0.000 0.288 1207 L C -0.698 176.195 176.870 0.037 0.000 1.033 1207 L CA -0.215 54.676 54.840 0.086 0.000 0.807 1207 L CB 0.900 42.982 42.059 0.038 0.000 1.209 1207 L HN 0.286 nan 8.230 nan 0.000 0.423 1208 I N 6.718 127.339 120.570 0.086 0.000 2.321 1208 I HA 0.363 4.533 4.170 0.000 0.000 0.291 1208 I C -0.461 175.705 176.117 0.081 0.000 0.998 1208 I CA -0.569 60.786 61.300 0.091 0.000 1.227 1208 I CB 1.333 39.414 38.000 0.136 0.000 1.368 1208 I HN 0.259 nan 8.210 nan 0.000 0.466 1209 V N 5.753 125.707 119.914 0.067 0.000 2.380 1209 V HA 0.504 4.625 4.120 0.000 0.000 0.286 1209 V C -0.540 175.591 176.094 0.062 0.000 1.015 1209 V CA -0.363 61.970 62.300 0.055 0.000 0.834 1209 V CB 2.036 33.880 31.823 0.035 0.000 1.009 1209 V HN 0.705 nan 8.190 nan 0.000 0.428 1210 D N 2.521 122.958 120.400 0.061 0.000 2.837 1210 D HA 0.199 4.839 4.640 0.000 0.000 0.220 1210 D C 0.171 176.499 176.300 0.046 0.000 1.236 1210 D CA -0.280 53.756 54.000 0.060 0.000 0.838 1210 D CB 2.860 43.706 40.800 0.077 0.000 1.647 1210 D HN 0.591 nan 8.370 nan 0.000 0.486 1211 D N 1.438 121.861 120.400 0.038 0.000 2.194 1211 D HA -0.154 4.486 4.640 0.000 0.000 0.204 1211 D C 0.654 176.970 176.300 0.027 0.000 0.964 1211 D CA 0.387 54.404 54.000 0.029 0.000 0.846 1211 D CB 0.191 41.005 40.800 0.023 0.000 0.962 1211 D HN 0.154 nan 8.370 nan 0.000 0.490 1212 Q N 1.465 121.282 119.800 0.029 0.000 2.276 1212 Q HA 0.065 4.405 4.340 0.000 0.000 0.267 1212 Q C 1.114 177.130 176.000 0.026 0.000 1.135 1212 Q CA -0.113 55.704 55.803 0.022 0.000 0.910 1212 Q CB 1.055 29.803 28.738 0.018 0.000 1.271 1212 Q HN 0.069 nan 8.270 nan 0.000 0.417 1213 S N 3.063 118.776 115.700 0.021 0.000 2.365 1213 S HA -0.182 4.288 4.470 0.000 0.000 0.221 1213 S C 1.764 176.377 174.600 0.021 0.000 1.037 1213 S CA 1.797 60.011 58.200 0.023 0.000 1.060 1213 S CB -0.734 62.477 63.200 0.017 0.000 0.974 1213 S HN 0.897 nan 8.310 nan 0.000 0.427 1214 G N 1.548 110.354 108.800 0.011 0.000 2.545 1214 G HA2 -0.223 3.738 3.960 0.000 0.000 0.222 1214 G HA3 -0.223 3.738 3.960 0.000 0.000 0.222 1214 G C 1.476 176.380 174.900 0.008 0.000 1.126 1214 G CA 1.218 46.321 45.100 0.004 0.000 0.754 1214 G HN 0.612 nan 8.290 nan 0.000 0.583 1215 I N -0.150 120.430 120.570 0.016 0.000 2.315 1215 I HA -0.126 4.044 4.170 0.000 0.000 0.248 1215 I C 3.068 179.224 176.117 0.065 0.000 1.117 1215 I CA 0.803 62.123 61.300 0.034 0.000 1.404 1215 I CB -0.213 37.813 38.000 0.044 0.000 1.071 1215 I HN 0.157 nan 8.210 nan 0.000 0.419 1216 R N 0.774 121.311 120.500 0.061 0.000 2.070 1216 R HA -0.122 4.218 4.340 0.000 0.000 0.233 1216 R C 2.336 178.674 176.300 0.063 0.000 1.137 1216 R CA 1.433 57.578 56.100 0.075 0.000 0.945 1216 R CB -0.429 29.910 30.300 0.065 0.000 0.845 1216 R HN 0.304 nan 8.270 nan 0.000 0.430 1217 I N 1.020 121.614 120.570 0.040 0.000 2.151 1217 I HA -0.329 3.841 4.170 0.000 0.000 0.243 1217 I C 2.501 178.626 176.117 0.014 0.000 1.080 1217 I CA 1.056 62.370 61.300 0.025 0.000 1.339 1217 I CB -0.406 37.602 38.000 0.013 0.000 1.039 1217 I HN 0.144 nan 8.210 nan 0.000 0.409 1218 L N 0.982 122.210 121.223 0.009 0.000 1.956 1218 L HA -0.230 4.110 4.340 0.000 0.000 0.216 1218 L C 2.379 179.231 176.870 -0.031 0.000 1.073 1218 L CA 1.981 56.814 54.840 -0.011 0.000 0.762 1218 L CB -0.627 41.427 42.059 -0.009 0.000 0.889 1218 L HN 0.119 nan 8.230 nan 0.000 0.433 1219 L N -0.371 120.858 121.223 0.010 0.000 2.079 1219 L HA -0.242 4.098 4.340 0.000 0.000 0.210 1219 L C 2.384 179.236 176.870 -0.031 0.000 1.081 1219 L CA 1.705 56.525 54.840 -0.033 0.000 0.752 1219 L CB -0.823 41.344 42.059 0.180 0.000 0.896 1219 L HN 0.499 nan 8.230 nan 0.000 0.433 1220 N N 0.413 119.155 118.700 0.070 0.000 2.084 1220 N HA -0.265 4.475 4.740 0.000 0.000 0.190 1220 N C 1.786 177.316 175.510 0.034 0.000 1.030 1220 N CA 1.258 54.369 53.050 0.101 0.000 0.849 1220 N CB -0.023 38.507 38.487 0.071 0.000 1.012 1220 N HN 0.235 nan 8.380 nan 0.000 0.423 1221 E N -0.654 119.536 120.200 -0.015 0.000 2.515 1221 E HA -0.069 4.281 4.350 0.000 0.000 0.201 1221 E C 0.945 177.495 176.600 -0.082 0.000 1.071 1221 E CA 0.195 56.575 56.400 -0.033 0.000 0.880 1221 E CB 0.237 29.918 29.700 -0.032 0.000 0.828 1221 E HN 0.258 nan 8.360 nan 0.000 0.540 1222 V N -0.269 119.534 119.914 -0.185 0.000 2.521 1222 V HA -0.099 4.021 4.120 0.000 0.000 0.239 1222 V C 1.359 177.286 176.094 -0.278 0.000 1.053 1222 V CA 0.890 62.988 62.300 -0.337 0.000 1.073 1222 V CB -0.362 31.066 31.823 -0.659 0.000 0.746 1222 V HN 0.252 nan 8.190 nan 0.000 0.476 1223 F N 1.095 121.097 119.950 0.087 0.000 2.699 1223 F HA 0.054 4.582 4.527 0.000 0.000 0.298 1223 F C 1.952 177.867 175.800 0.193 0.000 1.154 1223 F CA 0.616 58.735 58.000 0.199 0.000 1.457 1223 F CB -1.211 37.863 39.000 0.124 0.000 1.106 1223 F HN 0.231 nan 8.300 nan 0.000 0.585 1224 N N 0.192 119.002 118.700 0.183 0.000 2.333 1224 N HA -0.078 4.662 4.740 0.000 0.000 0.178 1224 N C 1.597 177.138 175.510 0.051 0.000 1.018 1224 N CA 0.306 53.419 53.050 0.104 0.000 0.882 1224 N CB 0.005 38.521 38.487 0.048 0.000 0.984 1224 N HN 0.247 nan 8.380 nan 0.000 0.434 1225 K N 0.789 121.209 120.400 0.033 0.000 2.362 1225 K HA -0.022 4.299 4.320 0.000 0.000 0.200 1225 K C 0.587 177.187 176.600 -0.000 0.000 1.046 1225 K CA 0.743 57.032 56.287 0.003 0.000 0.952 1225 K CB 0.250 32.742 32.500 -0.013 0.000 0.753 1225 K HN 0.143 nan 8.250 nan 0.000 0.466 1226 E N -0.271 119.950 120.200 0.036 0.000 2.465 1226 E HA 0.061 4.411 4.350 0.000 0.000 0.195 1226 E C 0.585 177.010 176.600 -0.292 0.000 1.028 1226 E CA 0.077 56.439 56.400 -0.062 0.000 0.899 1226 E CB 0.795 30.569 29.700 0.123 0.000 1.032 1226 E HN 0.394 nan 8.360 nan 0.000 0.468 1227 G N 1.518 110.234 108.800 -0.140 0.000 2.249 1227 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 1227 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 1227 G C -0.252 174.545 174.900 -0.172 0.000 1.036 1227 G CA 0.352 45.360 45.100 -0.155 0.000 0.824 1227 G HN 0.188 nan 8.290 nan 0.000 0.504 1228 Y N -0.816 119.512 120.300 0.048 0.000 2.403 1228 Y HA 0.545 5.095 4.550 0.000 0.000 0.323 1228 Y C 0.914 176.804 175.900 -0.017 0.000 1.226 1228 Y CA -0.859 57.259 58.100 0.030 0.000 1.235 1228 Y CB 1.103 39.600 38.460 0.062 0.000 1.248 1228 Y HN 0.185 nan 8.280 nan 0.000 0.489 1229 Q N 2.059 121.943 119.800 0.141 0.000 2.406 1229 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 1229 Q C -0.732 175.147 176.000 -0.202 0.000 1.036 1229 Q CA -0.550 55.211 55.803 -0.070 0.000 0.904 1229 Q CB 0.376 29.088 28.738 -0.043 0.000 1.244 1229 Q HN 0.800 nan 8.270 nan 0.000 0.478 1230 T N 0.425 114.837 114.554 -0.237 0.000 2.882 1230 T HA 0.588 4.938 4.350 0.000 0.000 0.287 1230 T C -0.384 174.047 174.700 -0.447 0.000 0.992 1230 T CA -0.418 61.565 62.100 -0.196 0.000 1.076 1230 T CB 0.619 69.496 68.868 0.015 0.000 0.961 1230 T HN 0.246 nan 8.240 nan 0.000 0.490 1231 F N 0.831 120.804 119.950 0.037 0.000 2.588 1231 F HA 0.587 5.114 4.527 0.000 0.000 0.314 1231 F C -0.040 175.779 175.800 0.031 0.000 1.069 1231 F CA -0.845 57.171 58.000 0.028 0.000 0.931 1231 F CB 2.519 41.525 39.000 0.010 0.000 1.260 1231 F HN 0.755 nan 8.300 nan 0.000 0.465 1232 Q N 1.364 121.305 119.800 0.235 0.000 2.340 1232 Q HA 0.892 5.232 4.340 0.000 0.000 0.276 1232 Q C -1.888 174.177 176.000 0.109 0.000 1.048 1232 Q CA -1.368 54.520 55.803 0.143 0.000 0.832 1232 Q CB 2.635 31.438 28.738 0.109 0.000 1.373 1232 Q HN 0.760 nan 8.270 nan 0.000 0.409 1233 A N 0.834 123.702 122.820 0.079 0.000 2.401 1233 A HA 0.837 5.157 4.320 0.000 0.000 0.310 1233 A C -0.052 177.560 177.584 0.047 0.000 1.075 1233 A CA -0.211 51.859 52.037 0.055 0.000 0.746 1233 A CB 1.677 20.699 19.000 0.037 0.000 1.277 1233 A HN 0.957 nan 8.150 nan 0.000 0.425 1234 A N 1.381 124.223 122.820 0.038 0.000 2.095 1234 A HA 0.352 4.672 4.320 0.000 0.000 0.212 1234 A C 0.648 178.248 177.584 0.027 0.000 1.162 1234 A CA 1.252 53.309 52.037 0.033 0.000 0.753 1234 A CB -0.411 18.606 19.000 0.029 0.000 0.840 1234 A HN 1.212 nan 8.150 nan 0.000 0.468 1235 N N -4.066 114.648 118.700 0.023 0.000 2.853 1235 N HA 0.470 5.210 4.740 0.000 0.000 0.258 1235 N C 0.979 176.496 175.510 0.012 0.000 1.444 1235 N CA -0.030 53.030 53.050 0.017 0.000 0.837 1235 N CB 0.323 38.818 38.487 0.013 0.000 1.489 1235 N HN -0.058 nan 8.380 nan 0.000 0.529 1236 G N 0.355 109.160 108.800 0.008 0.000 2.672 1236 G HA2 -0.276 3.685 3.960 0.000 0.000 0.218 1236 G HA3 -0.276 3.685 3.960 0.000 0.000 0.218 1236 G C 1.096 175.995 174.900 -0.002 0.000 1.238 1236 G CA 1.486 46.588 45.100 0.003 0.000 0.791 1236 G HN 0.493 nan 8.290 nan 0.000 0.606 1237 L N -0.091 121.131 121.223 -0.002 0.000 1.990 1237 L HA -0.232 4.108 4.340 0.000 0.000 0.213 1237 L C 3.207 180.073 176.870 -0.007 0.000 1.072 1237 L CA 1.855 56.692 54.840 -0.005 0.000 0.755 1237 L CB -0.755 41.302 42.059 -0.003 0.000 0.889 1237 L HN 0.348 nan 8.230 nan 0.000 0.432 1238 Q N -0.394 119.406 119.800 -0.001 0.000 2.152 1238 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 1238 Q C 2.396 178.392 176.000 -0.007 0.000 0.985 1238 Q CA 1.742 57.546 55.803 0.001 0.000 0.863 1238 Q CB -0.275 28.470 28.738 0.012 0.000 0.904 1238 Q HN 0.610 nan 8.270 nan 0.000 0.422 1239 A N 0.956 123.772 122.820 -0.005 0.000 1.841 1239 A HA -0.154 4.166 4.320 0.000 0.000 0.214 1239 A C 2.080 179.645 177.584 -0.032 0.000 1.195 1239 A CA 1.044 53.072 52.037 -0.014 0.000 0.611 1239 A CB -0.820 18.177 19.000 -0.005 0.000 0.835 1239 A HN 0.298 nan 8.150 nan 0.000 0.443 1240 L N -0.225 120.982 121.223 -0.027 0.000 2.137 1240 L HA -0.267 4.073 4.340 0.000 0.000 0.213 1240 L C 2.054 178.898 176.870 -0.043 0.000 1.085 1240 L CA 1.570 56.390 54.840 -0.033 0.000 0.760 1240 L CB -0.702 41.343 42.059 -0.024 0.000 0.893 1240 L HN 0.388 nan 8.230 nan 0.000 0.434 1241 D N 0.107 120.482 120.400 -0.041 0.000 2.091 1241 D HA -0.111 4.529 4.640 0.000 0.000 0.199 1241 D C 2.279 178.530 176.300 -0.082 0.000 0.980 1241 D CA 1.194 55.164 54.000 -0.050 0.000 0.831 1241 D CB -0.107 40.671 40.800 -0.036 0.000 0.987 1241 D HN 0.314 nan 8.370 nan 0.000 0.460 1242 I N 0.771 121.283 120.570 -0.097 0.000 2.423 1242 I HA -0.205 3.966 4.170 0.000 0.000 0.254 1242 I C 2.267 178.255 176.117 -0.214 0.000 1.151 1242 I CA 0.458 61.650 61.300 -0.180 0.000 1.421 1242 I CB 0.014 37.914 38.000 -0.166 0.000 1.079 1242 I HN -0.112 nan 8.210 nan 0.000 0.431 1243 V N 0.194 120.027 119.914 -0.135 0.000 2.407 1243 V HA -0.210 3.910 4.120 0.000 0.000 0.245 1243 V C 2.437 178.468 176.094 -0.105 0.000 1.041 1243 V CA 2.158 64.387 62.300 -0.119 0.000 1.040 1243 V CB -0.680 31.097 31.823 -0.077 0.000 0.671 1243 V HN 0.422 nan 8.190 nan 0.000 0.455 1244 T N -0.138 114.365 114.554 -0.085 0.000 2.595 1244 T HA -0.267 4.083 4.350 0.000 0.000 0.264 1244 T C 1.903 176.556 174.700 -0.079 0.000 1.058 1244 T CA 2.142 64.201 62.100 -0.068 0.000 1.166 1244 T CB -0.160 68.677 68.868 -0.053 0.000 0.863 1244 T HN 0.382 nan 8.240 nan 0.000 0.415 1245 K N 0.564 120.907 120.400 -0.095 0.000 1.963 1245 K HA -0.105 4.215 4.320 0.000 0.000 0.216 1245 K C 2.408 178.929 176.600 -0.132 0.000 1.045 1245 K CA 1.290 57.518 56.287 -0.098 0.000 0.954 1245 K CB -0.043 32.399 32.500 -0.096 0.000 0.732 1245 K HN 0.064 nan 8.250 nan 0.000 0.442 1246 E N 0.838 120.898 120.200 -0.233 0.000 2.265 1246 E HA -0.103 4.247 4.350 0.000 0.000 0.196 1246 E C -0.160 176.315 176.600 -0.208 0.000 0.996 1246 E CA 0.368 56.580 56.400 -0.313 0.000 0.832 1246 E CB -0.050 29.161 29.700 -0.815 0.000 0.756 1246 E HN 0.218 nan 8.360 nan 0.000 0.491 1247 R N 0.801 121.201 120.500 -0.167 0.000 2.865 1247 R HA -0.137 4.203 4.340 0.000 0.000 0.269 1247 R C -2.318 173.934 176.300 -0.079 0.000 0.915 1247 R CA 0.387 56.428 56.100 -0.099 0.000 0.715 1247 R CB -1.596 28.669 30.300 -0.059 0.000 1.735 1247 R HN 0.233 nan 8.270 nan 0.000 0.506 1248 P HA 0.102 nan 4.420 nan 0.000 0.274 1248 P C 0.209 177.498 177.300 -0.019 0.000 1.237 1248 P CA -0.347 62.735 63.100 -0.030 0.000 0.793 1248 P CB 0.748 32.429 31.700 -0.032 0.000 0.977 1249 D N -0.001 120.396 120.400 -0.004 0.000 2.107 1249 D HA 0.019 4.659 4.640 0.000 0.000 0.204 1249 D C 0.570 176.841 176.300 -0.048 0.000 0.978 1249 D CA 1.344 55.334 54.000 -0.016 0.000 0.852 1249 D CB -0.315 40.484 40.800 -0.001 0.000 1.008 1249 D HN 0.183 nan 8.370 nan 0.000 0.458 1250 L N 0.237 121.406 121.223 -0.090 0.000 2.330 1250 L HA 0.467 4.808 4.340 0.000 0.000 0.271 1250 L C -1.125 175.667 176.870 -0.130 0.000 1.013 1250 L CA -0.720 54.042 54.840 -0.130 0.000 0.816 1250 L CB 2.195 44.130 42.059 -0.207 0.000 1.287 1250 L HN -0.255 nan 8.230 nan 0.000 0.435 1251 V N 4.788 124.630 119.914 -0.119 0.000 2.577 1251 V HA 0.404 4.525 4.120 0.000 0.000 0.303 1251 V C -0.941 175.104 176.094 -0.082 0.000 1.042 1251 V CA -0.538 61.709 62.300 -0.088 0.000 0.872 1251 V CB 1.729 33.517 31.823 -0.059 0.000 0.998 1251 V HN 0.466 nan 8.190 nan 0.000 0.423 1252 L N 5.873 127.060 121.223 -0.061 0.000 2.259 1252 L HA 0.523 4.863 4.340 0.000 0.000 0.288 1252 L C -0.255 176.629 176.870 0.024 0.000 1.051 1252 L CA 0.349 55.180 54.840 -0.015 0.000 0.824 1252 L CB 0.968 43.035 42.059 0.014 0.000 1.206 1252 L HN 0.534 nan 8.230 nan 0.000 0.429 1256 K N 2.714 123.133 120.400 0.031 0.000 2.183 1256 K HA 0.630 4.950 4.320 0.000 0.000 0.272 1256 K C -0.575 176.040 176.600 0.024 0.000 1.113 1256 K CA 0.196 56.498 56.287 0.024 0.000 0.949 1256 K CB 0.226 32.740 32.500 0.024 0.000 1.365 1256 K HN 0.394 nan 8.250 nan 0.000 0.420 1257 I N 4.720 125.302 120.570 0.020 0.000 2.465 1257 I HA 0.259 4.429 4.170 0.000 0.000 0.291 1257 I C -2.065 174.060 176.117 0.014 0.000 1.014 1257 I CA -2.464 58.847 61.300 0.019 0.000 1.093 1257 I CB 2.344 40.356 38.000 0.020 0.000 1.267 1257 I HN 0.225 nan 8.210 nan 0.000 0.431 1258 P HA 0.185 nan 4.420 nan 0.000 0.271 1258 P C 0.514 177.820 177.300 0.009 0.000 1.226 1258 P CA 0.634 63.740 63.100 0.010 0.000 0.765 1258 P CB 1.415 33.121 31.700 0.010 0.000 0.835 1259 G N 3.723 112.527 108.800 0.007 0.000 4.024 1259 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 1259 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 1259 G C -0.242 174.661 174.900 0.004 0.000 1.608 1259 G CA 0.108 45.211 45.100 0.005 0.000 1.221 1259 G HN 0.653 nan 8.290 nan 0.000 0.623 1260 M N 3.093 122.696 119.600 0.005 0.000 2.022 1260 M HA 0.462 4.942 4.480 0.000 0.000 0.298 1260 M C -0.617 175.686 176.300 0.005 0.000 0.909 1260 M CA -0.682 54.620 55.300 0.004 0.000 0.914 1260 M CB 0.992 33.593 32.600 0.002 0.000 1.486 1260 M HN 0.597 nan 8.290 nan 0.000 0.415 1261 D N 3.083 123.486 120.400 0.005 0.000 2.360 1261 D HA 0.239 4.880 4.640 0.000 0.000 0.242 1261 D C 1.245 177.549 176.300 0.006 0.000 1.184 1261 D CA -0.042 53.962 54.000 0.008 0.000 0.930 1261 D CB 0.512 41.316 40.800 0.007 0.000 1.161 1261 D HN 0.632 nan 8.370 nan 0.000 0.447 1262 G N 0.548 109.355 108.800 0.010 0.000 2.574 1262 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 1262 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 1262 G C 1.458 176.358 174.900 0.001 0.000 1.173 1262 G CA 0.947 46.053 45.100 0.009 0.000 0.772 1262 G HN 0.548 nan 8.290 nan 0.000 0.585 1263 I N 1.227 121.796 120.570 -0.001 0.000 2.194 1263 I HA -0.168 4.002 4.170 0.000 0.000 0.246 1263 I C 2.613 178.725 176.117 -0.008 0.000 1.093 1263 I CA 1.812 63.108 61.300 -0.007 0.000 1.355 1263 I CB -0.939 37.057 38.000 -0.007 0.000 1.046 1263 I HN 0.263 nan 8.210 nan 0.000 0.413 1264 E N 1.273 121.470 120.200 -0.006 0.000 2.047 1264 E HA -0.201 4.149 4.350 0.000 0.000 0.191 1264 E C 2.180 178.775 176.600 -0.008 0.000 0.987 1264 E CA 1.363 57.759 56.400 -0.007 0.000 0.799 1264 E CB -0.466 29.231 29.700 -0.004 0.000 0.752 1264 E HN 0.596 nan 8.360 nan 0.000 0.449 1265 I N -0.673 119.893 120.570 -0.007 0.000 2.439 1265 I HA -0.098 4.072 4.170 0.000 0.000 0.251 1265 I C 2.021 178.129 176.117 -0.014 0.000 1.139 1265 I CA 0.777 62.072 61.300 -0.009 0.000 1.438 1265 I CB -0.094 37.903 38.000 -0.006 0.000 1.085 1265 I HN 0.191 nan 8.210 nan 0.000 0.427 1266 L N 1.476 122.691 121.223 -0.014 0.000 2.201 1266 L HA -0.187 4.153 4.340 0.000 0.000 0.212 1266 L C 2.331 179.188 176.870 -0.022 0.000 1.105 1266 L CA 1.850 56.678 54.840 -0.020 0.000 0.775 1266 L CB -0.721 41.326 42.059 -0.020 0.000 0.913 1266 L HN 0.417 nan 8.230 nan 0.000 0.440 1267 K N -0.379 120.010 120.400 -0.018 0.000 2.103 1267 K HA -0.123 4.197 4.320 0.000 0.000 0.204 1267 K C 2.210 178.799 176.600 -0.018 0.000 1.052 1267 K CA 0.782 57.059 56.287 -0.018 0.000 0.945 1267 K CB 0.090 32.581 32.500 -0.015 0.000 0.722 1267 K HN 0.265 nan 8.250 nan 0.000 0.443 1268 R N -0.116 120.373 120.500 -0.017 0.000 2.093 1268 R HA 0.027 4.367 4.340 0.000 0.000 0.224 1268 R C 2.289 178.576 176.300 -0.021 0.000 1.101 1268 R CA 1.270 57.360 56.100 -0.018 0.000 0.979 1268 R CB -0.138 30.152 30.300 -0.016 0.000 0.877 1268 R HN 0.249 nan 8.270 nan 0.000 0.441 1269 M N 0.504 120.090 119.600 -0.024 0.000 2.202 1269 M HA -0.166 4.314 4.480 0.000 0.000 0.262 1269 M C 1.945 178.228 176.300 -0.029 0.000 1.063 1269 M CA 1.449 56.731 55.300 -0.029 0.000 1.097 1269 M CB -0.041 32.540 32.600 -0.032 0.000 1.382 1269 M HN -0.117 nan 8.290 nan 0.000 0.413 1270 K N 0.107 120.491 120.400 -0.026 0.000 2.057 1270 K HA -0.055 4.265 4.320 0.000 0.000 0.206 1270 K C 1.977 178.564 176.600 -0.022 0.000 1.050 1270 K CA 1.170 57.442 56.287 -0.025 0.000 0.935 1270 K CB -0.747 31.739 32.500 -0.024 0.000 0.715 1270 K HN 0.247 nan 8.250 nan 0.000 0.439 1271 V N 1.957 121.859 119.914 -0.020 0.000 2.332 1271 V HA -0.250 3.870 4.120 0.000 0.000 0.248 1271 V C 2.376 178.459 176.094 -0.020 0.000 1.055 1271 V CA 1.581 63.870 62.300 -0.018 0.000 1.038 1271 V CB -0.438 31.375 31.823 -0.017 0.000 0.651 1271 V HN 0.186 nan 8.190 nan 0.000 0.450 1272 I N 0.063 120.619 120.570 -0.023 0.000 2.110 1272 I HA -0.107 4.063 4.170 0.000 0.000 0.236 1272 I C 1.042 177.144 176.117 -0.025 0.000 1.068 1272 I CA 1.669 62.954 61.300 -0.025 0.000 1.333 1272 I CB -0.069 37.913 38.000 -0.031 0.000 1.054 1272 I HN 0.356 nan 8.210 nan 0.000 0.402 1273 D N 0.254 120.638 120.400 -0.027 0.000 2.420 1273 D HA 0.132 4.772 4.640 0.000 0.000 0.255 1273 D C 0.628 176.914 176.300 -0.024 0.000 1.185 1273 D CA -0.223 53.762 54.000 -0.025 0.000 0.904 1273 D CB 0.825 41.607 40.800 -0.030 0.000 1.102 1273 D HN 0.128 nan 8.370 nan 0.000 0.534 1274 E N 1.758 121.946 120.200 -0.020 0.000 2.171 1274 E HA -0.184 4.166 4.350 0.000 0.000 0.197 1274 E C 0.347 176.935 176.600 -0.019 0.000 0.997 1274 E CA 0.913 57.302 56.400 -0.019 0.000 0.810 1274 E CB -0.025 29.666 29.700 -0.015 0.000 0.738 1274 E HN 0.576 nan 8.360 nan 0.000 0.467 1275 N N 0.795 119.485 118.700 -0.018 0.000 2.389 1275 N HA 0.099 4.839 4.740 0.000 0.000 0.237 1275 N C -0.473 175.024 175.510 -0.020 0.000 1.148 1275 N CA -0.451 52.590 53.050 -0.015 0.000 0.854 1275 N CB 0.262 38.744 38.487 -0.009 0.000 1.115 1275 N HN 0.042 nan 8.380 nan 0.000 0.492 1276 I N 1.700 122.253 120.570 -0.028 0.000 2.452 1276 I HA 0.017 4.187 4.170 0.000 0.000 0.287 1276 I C 0.039 176.129 176.117 -0.046 0.000 1.079 1276 I CA -0.554 60.724 61.300 -0.037 0.000 1.387 1276 I CB 0.156 38.133 38.000 -0.040 0.000 1.404 1276 I HN 0.012 nan 8.210 nan 0.000 0.522 1277 R N 6.017 126.487 120.500 -0.051 0.000 2.242 1277 R HA 0.460 4.800 4.340 0.000 0.000 0.334 1277 R C -1.122 175.117 176.300 -0.101 0.000 1.071 1277 R CA -0.389 55.668 56.100 -0.072 0.000 0.922 1277 R CB 0.528 30.795 30.300 -0.055 0.000 1.023 1277 R HN 0.407 nan 8.270 nan 0.000 0.458 1278 V N 5.963 125.805 119.914 -0.119 0.000 2.444 1278 V HA 0.369 4.489 4.120 0.000 0.000 0.294 1278 V C -0.030 175.973 176.094 -0.151 0.000 1.022 1278 V CA -0.668 61.564 62.300 -0.114 0.000 0.850 1278 V CB 1.820 33.596 31.823 -0.078 0.000 0.992 1278 V HN 0.657 nan 8.190 nan 0.000 0.426 1279 I N 6.413 126.900 120.570 -0.138 0.000 2.328 1279 I HA 0.459 4.629 4.170 0.000 0.000 0.287 1279 I C 0.234 176.334 176.117 -0.029 0.000 1.012 1279 I CA -0.410 60.815 61.300 -0.127 0.000 1.195 1279 I CB 1.304 39.247 38.000 -0.094 0.000 1.350 1279 I HN 0.627 nan 8.210 nan 0.000 0.464 1280 I N 5.520 126.088 120.570 -0.004 0.000 2.713 1280 I HA 0.604 4.774 4.170 0.000 0.000 0.300 1280 I C -0.278 175.898 176.117 0.098 0.000 1.009 1280 I CA -0.537 60.791 61.300 0.046 0.000 1.305 1280 I CB 1.541 39.570 38.000 0.049 0.000 1.430 1280 I HN 0.645 nan 8.210 nan 0.000 0.546 1281 M N 4.385 124.056 119.600 0.119 0.000 2.433 1281 M HA 0.734 5.214 4.480 0.000 0.000 0.290 1281 M C -0.889 175.501 176.300 0.151 0.000 1.173 1281 M CA -0.259 55.148 55.300 0.178 0.000 0.905 1281 M CB 2.208 34.972 32.600 0.273 0.000 1.692 1281 M HN 0.868 nan 8.290 nan 0.000 0.462 1282 T N 0.911 115.545 114.554 0.133 0.000 2.658 1282 T HA 0.743 5.093 4.350 0.000 0.000 0.305 1282 T C -1.744 173.006 174.700 0.083 0.000 1.551 1282 T CA 0.013 62.170 62.100 0.094 0.000 0.985 1282 T CB 1.390 70.298 68.868 0.067 0.000 1.731 1282 T HN 1.158 nan 8.240 nan 0.000 0.486 1283 A N 1.079 123.940 122.820 0.068 0.000 2.327 1283 A HA 0.640 4.961 4.320 0.000 0.000 0.283 1283 A C -0.456 177.191 177.584 0.105 0.000 1.127 1283 A CA -0.389 51.698 52.037 0.084 0.000 0.810 1283 A CB -0.138 18.902 19.000 0.067 0.000 1.066 1283 A HN 0.869 nan 8.150 nan 0.000 0.492 1284 Y N 1.307 121.620 120.300 0.022 0.000 2.757 1284 Y HA 0.242 4.792 4.550 0.000 0.000 0.344 1284 Y C 1.436 177.356 175.900 0.034 0.000 1.263 1284 Y CA 1.738 59.858 58.100 0.033 0.000 1.493 1284 Y CB 0.402 38.880 38.460 0.030 0.000 1.342 1284 Y HN 1.580 nan 8.280 nan 0.000 0.627 1285 G N 3.464 112.015 108.800 -0.416 0.000 2.130 1285 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 1285 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 1285 G C 0.032 174.869 174.900 -0.105 0.000 0.999 1285 G CA 0.204 45.203 45.100 -0.168 0.000 0.686 1285 G HN 0.625 nan 8.290 nan 0.000 0.515 1286 E N -0.355 119.768 120.200 -0.129 0.000 3.167 1286 E HA 0.527 4.877 4.350 0.000 0.000 0.210 1286 E C 1.920 178.477 176.600 -0.071 0.000 1.004 1286 E CA -0.454 55.910 56.400 -0.059 0.000 1.256 1286 E CB -0.052 29.639 29.700 -0.016 0.000 1.193 1286 E HN 0.251 nan 8.360 nan 0.000 0.448 1287 L N 0.317 121.470 121.223 -0.115 0.000 2.189 1287 L HA -0.230 4.110 4.340 0.000 0.000 0.214 1287 L C 1.538 178.371 176.870 -0.062 0.000 1.097 1287 L CA 1.520 56.298 54.840 -0.103 0.000 0.764 1287 L CB -0.368 41.623 42.059 -0.112 0.000 0.900 1287 L HN 0.307 nan 8.230 nan 0.000 0.436 1288 D N -0.344 120.028 120.400 -0.046 0.000 2.083 1288 D HA -0.179 4.461 4.640 0.000 0.000 0.199 1288 D C 2.280 178.563 176.300 -0.029 0.000 0.980 1288 D CA 1.510 55.491 54.000 -0.033 0.000 0.851 1288 D CB -0.261 40.525 40.800 -0.024 0.000 0.997 1288 D HN 0.322 nan 8.370 nan 0.000 0.449 1289 M N 0.507 120.095 119.600 -0.019 0.000 2.149 1289 M HA -0.137 4.343 4.480 0.000 0.000 0.261 1289 M C 2.436 178.728 176.300 -0.012 0.000 1.064 1289 M CA 1.098 56.391 55.300 -0.012 0.000 1.102 1289 M CB -0.306 32.294 32.600 -0.000 0.000 1.369 1289 M HN 0.016 nan 8.290 nan 0.000 0.408 1290 I N -0.264 120.301 120.570 -0.008 0.000 2.264 1290 I HA -0.300 3.870 4.170 0.000 0.000 0.248 1290 I C 2.637 178.712 176.117 -0.070 0.000 1.111 1290 I CA 1.274 62.569 61.300 -0.008 0.000 1.382 1290 I CB -0.461 37.552 38.000 0.021 0.000 1.060 1290 I HN 0.335 nan 8.210 nan 0.000 0.418 1291 Q N 1.099 120.860 119.800 -0.066 0.000 2.049 1291 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 1291 Q C 2.122 178.088 176.000 -0.057 0.000 0.971 1291 Q CA 1.575 57.336 55.803 -0.070 0.000 0.833 1291 Q CB -0.195 28.508 28.738 -0.057 0.000 0.896 1291 Q HN 0.285 nan 8.270 nan 0.000 0.434 1292 E N -0.070 120.105 120.200 -0.042 0.000 2.070 1292 E HA -0.191 4.159 4.350 0.000 0.000 0.197 1292 E C 1.987 178.564 176.600 -0.038 0.000 1.004 1292 E CA 1.682 58.061 56.400 -0.034 0.000 0.805 1292 E CB -0.265 29.420 29.700 -0.025 0.000 0.744 1292 E HN 0.542 nan 8.360 nan 0.000 0.451 1293 S N 0.480 116.157 115.700 -0.038 0.000 2.400 1293 S HA -0.176 4.294 4.470 0.000 0.000 0.232 1293 S C 1.924 176.489 174.600 -0.058 0.000 1.025 1293 S CA 1.499 59.674 58.200 -0.041 0.000 0.993 1293 S CB -0.101 63.080 63.200 -0.031 0.000 0.808 1293 S HN -0.027 nan 8.310 nan 0.000 0.478 1294 K N 1.490 121.846 120.400 -0.074 0.000 2.103 1294 K HA 0.059 4.379 4.320 0.000 0.000 0.204 1294 K C 2.085 178.647 176.600 -0.063 0.000 1.052 1294 K CA 1.607 57.842 56.287 -0.086 0.000 0.945 1294 K CB -0.398 32.036 32.500 -0.110 0.000 0.722 1294 K HN 0.670 nan 8.250 nan 0.000 0.443 1295 E N -0.227 119.941 120.200 -0.053 0.000 2.152 1295 E HA -0.093 4.257 4.350 0.000 0.000 0.192 1295 E C 1.632 178.210 176.600 -0.036 0.000 0.983 1295 E CA 0.756 57.132 56.400 -0.041 0.000 0.818 1295 E CB -0.013 29.666 29.700 -0.036 0.000 0.758 1295 E HN 0.216 nan 8.360 nan 0.000 0.467 1296 L N -0.401 120.799 121.223 -0.038 0.000 2.492 1296 L HA 0.099 4.439 4.340 0.000 0.000 0.223 1296 L C 1.039 177.887 176.870 -0.037 0.000 1.132 1296 L CA 0.482 55.302 54.840 -0.034 0.000 0.850 1296 L CB 0.246 42.286 42.059 -0.031 0.000 0.966 1296 L HN 0.308 nan 8.230 nan 0.000 0.454 1297 G N -0.048 108.725 108.800 -0.045 0.000 2.245 1297 G HA2 -0.049 3.911 3.960 0.000 0.000 0.130 1297 G HA3 -0.049 3.911 3.960 0.000 0.000 0.130 1297 G C -0.033 174.828 174.900 -0.065 0.000 1.040 1297 G CA -0.291 44.781 45.100 -0.048 0.000 0.713 1297 G HN 0.331 nan 8.290 nan 0.000 0.488 1298 A N 0.158 122.931 122.820 -0.078 0.000 2.274 1298 A HA 0.789 5.109 4.320 0.000 0.000 0.309 1298 A C 1.440 178.937 177.584 -0.146 0.000 1.226 1298 A CA -0.277 51.697 52.037 -0.106 0.000 0.853 1298 A CB 0.585 19.530 19.000 -0.091 0.000 1.146 1298 A HN 0.637 nan 8.150 nan 0.000 0.518 1299 L N 1.940 123.032 121.223 -0.219 0.000 1.951 1299 L HA -0.095 4.245 4.340 0.000 0.000 0.222 1299 L C 1.866 178.559 176.870 -0.296 0.000 1.078 1299 L CA 2.811 57.453 54.840 -0.331 0.000 0.778 1299 L CB -1.066 40.532 42.059 -0.769 0.000 0.893 1299 L HN 0.902 nan 8.230 nan 0.000 0.436 1300 T N -3.205 111.137 114.554 -0.355 0.000 2.589 1300 T HA 0.527 4.877 4.350 0.000 0.000 0.261 1300 T C -1.419 173.182 174.700 -0.166 0.000 0.936 1300 T CA 0.068 62.017 62.100 -0.253 0.000 1.202 1300 T CB 0.807 69.527 68.868 -0.246 0.000 1.576 1300 T HN 0.660 nan 8.240 nan 0.000 0.464 1301 H N -1.501 117.328 119.070 -0.403 0.000 2.917 1301 H HA 0.644 5.200 4.556 0.000 0.000 0.299 1301 H C -2.183 172.812 175.328 -0.554 0.000 1.418 1301 H CA -1.060 54.803 56.048 -0.310 0.000 1.138 1301 H CB 0.669 30.343 29.762 -0.146 0.000 1.830 1301 H HN 0.447 nan 8.280 nan 0.000 0.514 1302 F N 0.593 120.407 119.950 -0.226 0.000 2.588 1302 F HA 0.630 5.157 4.527 0.000 0.000 0.314 1302 F C -0.434 175.279 175.800 -0.145 0.000 1.134 1302 F CA -0.277 57.605 58.000 -0.197 0.000 0.961 1302 F CB 2.489 41.394 39.000 -0.157 0.000 1.239 1302 F HN 0.858 nan 8.300 nan 0.000 0.448 1303 A N 3.897 126.771 122.820 0.089 0.000 2.289 1303 A HA 0.618 4.938 4.320 0.000 0.000 0.298 1303 A C -0.253 177.468 177.584 0.230 0.000 1.208 1303 A CA -0.716 51.388 52.037 0.111 0.000 0.845 1303 A CB 0.366 19.433 19.000 0.112 0.000 1.125 1303 A HN 0.731 nan 8.150 nan 0.000 0.517 1304 K N 3.037 123.525 120.400 0.147 0.000 2.270 1304 K HA 0.362 4.682 4.320 0.000 0.000 0.276 1304 K C -2.332 174.247 176.600 -0.035 0.000 1.023 1304 K CA -1.193 55.070 56.287 -0.040 0.000 0.955 1304 K CB 0.553 32.999 32.500 -0.090 0.000 0.975 1304 K HN 0.554 nan 8.250 nan 0.000 0.471 1305 P HA 0.127 nan 4.420 nan 0.000 0.295 1305 P C -0.974 176.214 177.300 -0.186 0.000 1.354 1305 P CA -0.536 62.400 63.100 -0.274 0.000 0.814 1305 P CB 0.246 31.822 31.700 -0.206 0.000 0.935 1306 F N 0.352 120.299 119.950 -0.005 0.000 2.378 1306 F HA 0.405 4.933 4.527 0.000 0.000 0.319 1306 F C 0.258 176.017 175.800 -0.069 0.000 1.155 1306 F CA -1.187 56.798 58.000 -0.024 0.000 1.157 1306 F CB -0.117 38.838 39.000 -0.074 0.000 1.252 1306 F HN 0.137 nan 8.300 nan 0.000 0.550 1307 D N 1.956 122.501 120.400 0.242 0.000 2.343 1307 D HA 0.053 4.693 4.640 0.000 0.000 0.255 1307 D C 1.291 177.668 176.300 0.129 0.000 1.187 1307 D CA 0.093 54.167 54.000 0.123 0.000 0.875 1307 D CB 1.686 42.529 40.800 0.071 0.000 1.136 1307 D HN 0.625 nan 8.370 nan 0.000 0.469 1308 I N 2.658 123.292 120.570 0.107 0.000 2.623 1308 I HA -0.269 3.901 4.170 0.000 0.000 0.261 1308 I C 1.361 177.458 176.117 -0.035 0.000 1.204 1308 I CA 1.481 62.813 61.300 0.054 0.000 1.444 1308 I CB 0.013 38.014 38.000 0.001 0.000 1.094 1308 I HN 0.311 nan 8.210 nan 0.000 0.451 1309 D N 0.080 120.469 120.400 -0.019 0.000 2.154 1309 D HA -0.155 4.486 4.640 0.000 0.000 0.211 1309 D C 1.909 178.189 176.300 -0.034 0.000 0.977 1309 D CA 1.458 55.446 54.000 -0.021 0.000 0.869 1309 D CB -0.504 40.297 40.800 0.003 0.000 1.022 1309 D HN 0.588 nan 8.370 nan 0.000 0.461 1310 E N 0.905 121.085 120.200 -0.033 0.000 2.267 1310 E HA -0.167 4.183 4.350 0.000 0.000 0.197 1310 E C 2.056 178.555 176.600 -0.168 0.000 0.998 1310 E CA 0.619 57.008 56.400 -0.018 0.000 0.830 1310 E CB -0.108 29.636 29.700 0.074 0.000 0.751 1310 E HN 0.143 nan 8.360 nan 0.000 0.491 1311 I N 1.812 122.115 120.570 -0.445 0.000 2.353 1311 I HA -0.152 4.018 4.170 0.000 0.000 0.248 1311 I C 2.549 178.581 176.117 -0.143 0.000 1.119 1311 I CA 1.106 61.966 61.300 -0.734 0.000 1.417 1311 I CB -0.573 36.837 38.000 -0.983 0.000 1.078 1311 I HN 0.165 nan 8.210 nan 0.000 0.421 1312 R N 0.534 121.017 120.500 -0.029 0.000 2.189 1312 R HA -0.141 4.199 4.340 0.000 0.000 0.223 1312 R C 1.637 178.042 176.300 0.174 0.000 1.092 1312 R CA 1.351 57.547 56.100 0.160 0.000 0.989 1312 R CB 0.022 30.359 30.300 0.062 0.000 0.876 1312 R HN 0.375 nan 8.270 nan 0.000 0.457 1313 D N 0.383 120.850 120.400 0.111 0.000 2.144 1313 D HA -0.058 4.582 4.640 0.000 0.000 0.207 1313 D C 1.816 178.210 176.300 0.157 0.000 0.970 1313 D CA 1.273 55.346 54.000 0.122 0.000 0.853 1313 D CB -0.310 40.547 40.800 0.096 0.000 1.007 1313 D HN 0.306 nan 8.370 nan 0.000 0.469 1314 A N 1.506 124.462 122.820 0.226 0.000 1.997 1314 A HA -0.208 4.113 4.320 0.000 0.000 0.221 1314 A C 2.518 180.325 177.584 0.372 0.000 1.172 1314 A CA 2.436 54.700 52.037 0.380 0.000 0.645 1314 A CB -0.930 18.468 19.000 0.663 0.000 0.813 1314 A HN 0.267 nan 8.150 nan 0.000 0.454 1315 V N -2.940 117.103 119.914 0.214 0.000 2.346 1315 V HA -0.110 4.010 4.120 0.000 0.000 0.244 1315 V C 2.045 178.194 176.094 0.092 0.000 1.037 1315 V CA 2.046 64.389 62.300 0.072 0.000 1.029 1315 V CB -0.894 30.839 31.823 -0.150 0.000 0.663 1315 V HN 0.429 nan 8.190 nan 0.000 0.454 1316 K N 0.510 121.007 120.400 0.161 0.000 2.147 1316 K HA -0.182 4.138 4.320 0.000 0.000 0.205 1316 K C 2.277 178.942 176.600 0.109 0.000 1.049 1316 K CA 1.869 58.272 56.287 0.193 0.000 0.936 1316 K CB -0.180 32.437 32.500 0.195 0.000 0.722 1316 K HN 0.633 nan 8.250 nan 0.000 0.446 1317 K N 0.348 120.787 120.400 0.066 0.000 1.968 1317 K HA -0.170 4.150 4.320 0.000 0.000 0.215 1317 K C 1.781 178.341 176.600 -0.066 0.000 1.040 1317 K CA 1.544 57.798 56.287 -0.055 0.000 0.959 1317 K CB -0.368 32.024 32.500 -0.179 0.000 0.740 1317 K HN 0.012 nan 8.250 nan 0.000 0.443 1318 Y N 0.517 120.832 120.300 0.026 0.000 2.639 1318 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 1318 Y C 0.562 176.460 175.900 -0.005 0.000 1.155 1318 Y CA 0.282 58.385 58.100 0.005 0.000 1.379 1318 Y CB -0.090 38.366 38.460 -0.007 0.000 0.967 1318 Y HN 0.109 nan 8.280 nan 0.000 0.569 1319 L N 0.708 122.006 121.223 0.125 0.000 2.280 1319 L HA 0.399 4.739 4.340 0.000 0.000 0.287 1319 L C -1.858 175.063 176.870 0.085 0.000 1.023 1319 L CA -2.567 52.325 54.840 0.086 0.000 0.819 1319 L CB 0.882 42.976 42.059 0.058 0.000 1.212 1319 L HN -0.214 nan 8.230 nan 0.000 0.420 1320 P HA 0.003 nan 4.420 nan 0.000 0.259 1320 P C -0.924 176.415 177.300 0.065 0.000 1.353 1320 P CA 0.592 63.725 63.100 0.055 0.000 0.727 1320 P CB 0.198 31.925 31.700 0.045 0.000 1.300 1321 L N 0.000 121.255 121.223 0.053 0.000 2.949 1321 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1321 L CA 0.000 54.869 54.840 0.048 0.000 0.813 1321 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1321 L HN 0.000 nan 8.230 nan 0.000 0.502