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 1bzq_1_M DATA FIRST_RESID 1201 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS SRGR 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 1201 Q HA 0.000 nan 4.340 nan 0.000 0.214 1201 Q C 0.000 176.045 176.000 0.076 0.000 1.003 1201 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 1201 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 1202 V N 2.334 122.301 119.914 0.089 0.000 2.370 1202 V HA 0.431 4.554 4.120 0.005 0.000 0.283 1202 V C -0.197 175.943 176.094 0.077 0.000 1.023 1202 V CA -0.298 62.067 62.300 0.108 0.000 0.857 1202 V CB 1.751 33.662 31.823 0.146 0.000 0.985 1202 V HN 0.612 nan 8.190 nan 0.000 0.443 1203 Q N 3.299 123.142 119.800 0.071 0.000 2.266 1203 Q HA 0.600 4.943 4.340 0.005 0.000 0.261 1203 Q C -1.406 174.619 176.000 0.042 0.000 0.985 1203 Q CA -0.919 54.916 55.803 0.052 0.000 0.873 1203 Q CB 2.430 31.197 28.738 0.049 0.000 1.306 1203 Q HN 0.445 nan 8.270 nan 0.000 0.447 1204 L N 2.834 124.069 121.223 0.019 0.000 2.318 1204 L HA 0.379 4.722 4.340 0.005 0.000 0.277 1204 L C -1.078 175.792 176.870 -0.000 0.000 1.008 1204 L CA -0.540 54.289 54.840 -0.018 0.000 0.846 1204 L CB 1.461 43.472 42.059 -0.080 0.000 1.220 1204 L HN 0.465 nan 8.230 nan 0.000 0.423 1205 V N 2.931 122.851 119.914 0.010 0.000 2.435 1205 V HA 0.771 4.894 4.120 0.005 0.000 0.290 1205 V C -0.315 175.803 176.094 0.040 0.000 1.030 1205 V CA -0.478 61.841 62.300 0.032 0.000 0.881 1205 V CB 1.531 33.379 31.823 0.042 0.000 0.983 1205 V HN 0.789 nan 8.190 nan 0.000 0.445 1206 E N 4.024 124.267 120.200 0.071 0.000 2.227 1206 E HA 0.797 5.150 4.350 0.005 0.000 0.268 1206 E C -0.692 175.985 176.600 0.128 0.000 0.907 1206 E CA -0.526 55.956 56.400 0.136 0.000 0.786 1206 E CB 2.200 32.030 29.700 0.217 0.000 1.191 1206 E HN 0.986 nan 8.360 nan 0.000 0.411 1207 S N -0.283 115.503 115.700 0.144 0.000 2.638 1207 S HA 0.749 5.222 4.470 0.005 0.000 0.274 1207 S C 0.552 175.186 174.600 0.056 0.000 1.157 1207 S CA -0.262 57.989 58.200 0.086 0.000 0.826 1207 S CB 1.438 64.680 63.200 0.069 0.000 1.139 1207 S HN 1.219 nan 8.310 nan 0.000 0.474 1208 G N -0.515 108.291 108.800 0.010 0.000 2.192 1208 G HA2 0.077 4.040 3.960 0.005 0.000 0.193 1208 G HA3 0.077 4.040 3.960 0.005 0.000 0.193 1208 G C 0.681 175.533 174.900 -0.080 0.000 0.999 1208 G CA 0.065 45.141 45.100 -0.039 0.000 0.659 1208 G HN 1.514 nan 8.290 nan 0.000 0.503 1209 G N -0.195 108.571 108.800 -0.057 0.000 2.732 1209 G HA2 0.672 4.635 3.960 0.005 0.000 0.244 1209 G HA3 0.672 4.635 3.960 0.005 0.000 0.244 1209 G C 0.597 175.461 174.900 -0.060 0.000 1.226 1209 G CA 0.876 45.934 45.100 -0.071 0.000 0.860 1209 G HN 1.688 nan 8.290 nan 0.000 0.583 1210 G N -1.388 107.377 108.800 -0.058 0.000 2.322 1210 G HA2 0.440 4.403 3.960 0.005 0.000 0.295 1210 G HA3 0.440 4.403 3.960 0.005 0.000 0.295 1210 G C -1.451 173.429 174.900 -0.033 0.000 1.369 1210 G CA -1.021 44.054 45.100 -0.042 0.000 0.821 1210 G HN 0.716 nan 8.290 nan 0.000 0.536 1211 L N 0.593 121.802 121.223 -0.022 0.000 2.313 1211 L HA 0.795 5.138 4.340 0.005 0.000 0.283 1211 L C -0.242 176.618 176.870 -0.017 0.000 1.013 1211 L CA -0.977 53.856 54.840 -0.012 0.000 0.816 1211 L CB 1.071 43.128 42.059 -0.003 0.000 1.236 1211 L HN 0.412 nan 8.230 nan 0.000 0.419 1212 V N 2.825 122.731 119.914 -0.015 0.000 3.141 1212 V HA 0.397 4.520 4.120 0.005 0.000 0.312 1212 V C -0.626 175.465 176.094 -0.005 0.000 1.157 1212 V CA -0.504 61.786 62.300 -0.016 0.000 1.041 1212 V CB 3.241 35.045 31.823 -0.031 0.000 1.071 1212 V HN 0.806 nan 8.190 nan 0.000 0.441 1213 Q N 1.524 121.320 119.800 -0.005 0.000 2.227 1213 Q HA 0.707 5.050 4.340 0.005 0.000 0.245 1213 Q C -0.047 175.955 176.000 0.004 0.000 0.926 1213 Q CA -0.289 55.514 55.803 0.000 0.000 0.895 1213 Q CB 1.411 30.148 28.738 -0.001 0.000 1.230 1213 Q HN 0.967 nan 8.270 nan 0.000 0.450 1214 A N 1.198 124.023 122.820 0.009 0.000 2.580 1214 A HA 0.315 4.638 4.320 0.005 0.000 0.244 1214 A C 1.232 178.821 177.584 0.008 0.000 1.045 1214 A CA 1.019 53.064 52.037 0.012 0.000 0.761 1214 A CB -0.999 18.008 19.000 0.011 0.000 0.962 1214 A HN 1.069 nan 8.150 nan 0.000 0.512 1215 G N 1.529 110.336 108.800 0.012 0.000 2.176 1215 G HA2 0.019 3.982 3.960 0.005 0.000 0.232 1215 G HA3 0.019 3.982 3.960 0.005 0.000 0.232 1215 G C 0.940 175.843 174.900 0.005 0.000 0.986 1215 G CA 0.481 45.586 45.100 0.008 0.000 0.643 1215 G HN 1.931 nan 8.290 nan 0.000 0.522 1216 G N -0.380 108.421 108.800 0.001 0.000 2.525 1216 G HA2 0.693 4.656 3.960 0.005 0.000 0.287 1216 G HA3 0.693 4.656 3.960 0.005 0.000 0.287 1216 G C 0.076 174.966 174.900 -0.016 0.000 1.350 1216 G CA 0.635 45.728 45.100 -0.010 0.000 1.039 1216 G HN 1.198 nan 8.290 nan 0.000 0.513 1217 S N -1.366 114.311 115.700 -0.037 0.000 2.568 1217 S HA 0.776 5.249 4.470 0.005 0.000 0.293 1217 S C -0.773 173.767 174.600 -0.100 0.000 1.089 1217 S CA -0.614 57.547 58.200 -0.065 0.000 0.945 1217 S CB 1.881 65.046 63.200 -0.058 0.000 1.077 1217 S HN 0.503 nan 8.310 nan 0.000 0.485 1218 L N 0.941 122.067 121.223 -0.161 0.000 2.409 1218 L HA 0.668 5.011 4.340 0.005 0.000 0.255 1218 L C -0.517 176.206 176.870 -0.245 0.000 1.027 1218 L CA -0.799 53.924 54.840 -0.195 0.000 0.834 1218 L CB 2.213 44.132 42.059 -0.233 0.000 1.426 1218 L HN 0.539 nan 8.230 nan 0.000 0.411 1219 R N 1.817 122.188 120.500 -0.215 0.000 2.483 1219 R HA 0.596 4.939 4.340 0.005 0.000 0.303 1219 R C -1.726 174.443 176.300 -0.218 0.000 0.987 1219 R CA -0.549 55.425 56.100 -0.210 0.000 0.881 1219 R CB 1.416 31.647 30.300 -0.115 0.000 1.177 1219 R HN 0.568 nan 8.270 nan 0.000 0.451 1220 L N 2.083 123.092 121.223 -0.355 0.000 2.325 1220 L HA 0.452 4.795 4.340 0.005 0.000 0.279 1220 L C 0.160 177.003 176.870 -0.045 0.000 1.054 1220 L CA -0.513 54.106 54.840 -0.368 0.000 0.804 1220 L CB 1.922 43.394 42.059 -0.979 0.000 1.200 1220 L HN 0.537 nan 8.230 nan 0.000 0.436 1221 S N 1.074 116.884 115.700 0.183 0.000 2.526 1221 S HA 0.623 5.096 4.470 0.005 0.000 0.293 1221 S C -1.337 173.449 174.600 0.310 0.000 1.092 1221 S CA -0.497 57.878 58.200 0.293 0.000 0.980 1221 S CB 1.762 65.114 63.200 0.252 0.000 1.048 1221 S HN 0.722 nan 8.310 nan 0.000 0.483 1222 c N 3.502 122.165 118.600 0.104 0.000 2.811 1222 c HA 0.882 5.455 4.570 0.005 0.000 0.352 1222 c C -0.919 173.098 174.090 -0.121 0.000 1.098 1222 c CA -0.170 56.145 56.329 -0.023 0.000 1.295 1222 c CB 0.061 42.430 42.510 -0.234 0.000 1.758 1222 c HN 1.032 nan 8.230 nan 0.000 0.488 1223 A N 3.853 126.641 122.820 -0.054 0.000 2.414 1223 A HA 0.919 5.242 4.320 0.005 0.000 0.306 1223 A C -0.355 177.231 177.584 0.003 0.000 1.054 1223 A CA 0.098 52.120 52.037 -0.025 0.000 0.724 1223 A CB 1.382 20.394 19.000 0.021 0.000 1.267 1223 A HN 2.207 nan 8.150 nan 0.000 0.418 1224 A N 1.650 124.497 122.820 0.045 0.000 2.289 1224 A HA 0.641 4.964 4.320 0.005 0.000 0.298 1224 A C 0.505 178.155 177.584 0.110 0.000 1.208 1224 A CA 0.240 52.339 52.037 0.104 0.000 0.845 1224 A CB -0.056 19.092 19.000 0.246 0.000 1.125 1224 A HN 1.908 nan 8.150 nan 0.000 0.517 1225 S N 1.913 117.669 115.700 0.094 0.000 2.475 1225 S HA 0.657 5.130 4.470 0.005 0.000 0.298 1225 S C 0.769 175.428 174.600 0.097 0.000 1.119 1225 S CA 0.179 58.427 58.200 0.080 0.000 1.085 1225 S CB 1.232 64.466 63.200 0.056 0.000 1.028 1225 S HN 2.505 nan 8.310 nan 0.000 0.489 1226 G N 0.902 109.749 108.800 0.079 0.000 2.175 1226 G HA2 -0.252 3.711 3.960 0.005 0.000 0.244 1226 G HA3 -0.252 3.711 3.960 0.005 0.000 0.244 1226 G C -0.356 174.608 174.900 0.107 0.000 0.982 1226 G CA 0.249 45.392 45.100 0.072 0.000 0.641 1226 G HN 1.106 nan 8.290 nan 0.000 0.527 1227 Y N 1.272 121.553 120.300 -0.032 0.000 2.326 1227 Y HA 0.639 5.192 4.550 0.005 0.000 0.337 1227 Y C 1.197 176.993 175.900 -0.173 0.000 1.023 1227 Y CA -0.329 57.713 58.100 -0.095 0.000 1.143 1227 Y CB 1.447 39.826 38.460 -0.135 0.000 1.183 1227 Y HN 0.261 nan 8.280 nan 0.000 0.485 1228 A N 5.129 127.532 122.820 -0.695 0.000 2.014 1228 A HA 0.025 4.348 4.320 0.005 0.000 0.218 1228 A C -0.232 176.681 177.584 -1.117 0.000 1.163 1228 A CA 1.118 52.675 52.037 -0.800 0.000 0.652 1228 A CB -0.484 18.041 19.000 -0.793 0.000 0.808 1228 A HN 0.731 nan 8.150 nan 0.000 0.449 1229 Y N -1.553 118.119 120.300 -1.048 0.000 2.833 1229 Y HA 0.550 5.102 4.550 0.003 0.000 0.323 1229 Y C 0.746 176.361 175.900 -0.475 0.000 1.220 1229 Y CA -0.491 57.203 58.100 -0.678 0.000 1.174 1229 Y CB 0.432 38.540 38.460 -0.587 0.000 1.404 1229 Y HN -0.100 nan 8.280 nan 0.000 0.607 1230 T N 0.030 114.586 114.554 0.004 0.000 2.770 1230 T HA 0.401 4.754 4.350 0.005 0.000 0.283 1230 T C -1.407 173.394 174.700 0.168 0.000 0.988 1230 T CA -0.499 61.648 62.100 0.078 0.000 0.957 1230 T CB -0.414 68.492 68.868 0.063 0.000 0.930 1230 T HN 0.286 nan 8.240 nan 0.000 0.443 1231 Y N 5.112 125.581 120.300 0.281 0.000 2.544 1231 Y HA 0.168 4.720 4.550 0.004 0.000 0.330 1231 Y C 1.540 177.485 175.900 0.075 0.000 1.136 1231 Y CA -0.528 57.668 58.100 0.160 0.000 1.417 1231 Y CB -0.021 38.465 38.460 0.043 0.000 1.229 1231 Y HN 0.621 nan 8.280 nan 0.000 0.532 1232 I N 2.105 122.800 120.570 0.209 0.000 2.127 1232 I HA -0.282 3.891 4.170 0.005 0.000 0.241 1232 I C 0.210 176.323 176.117 -0.007 0.000 1.075 1232 I CA 1.472 62.820 61.300 0.081 0.000 1.334 1232 I CB -0.348 37.704 38.000 0.088 0.000 1.040 1232 I HN 0.443 nan 8.210 nan 0.000 0.405 1233 Y N 0.074 120.426 120.300 0.087 0.000 2.377 1233 Y HA 0.632 5.188 4.550 0.009 0.000 0.339 1233 Y C -0.056 175.890 175.900 0.077 0.000 1.011 1233 Y CA -0.672 57.472 58.100 0.073 0.000 1.093 1233 Y CB 1.295 39.790 38.460 0.059 0.000 1.201 1233 Y HN -0.113 nan 8.280 nan 0.000 0.455 1234 M N 2.487 122.248 119.600 0.269 0.000 2.457 1234 M HA 0.712 5.195 4.480 0.005 0.000 0.300 1234 M C -0.246 176.101 176.300 0.077 0.000 1.141 1234 M CA -0.612 54.746 55.300 0.097 0.000 0.901 1234 M CB 2.708 35.280 32.600 -0.048 0.000 1.687 1234 M HN 0.810 nan 8.290 nan 0.000 0.449 1235 G N 1.030 109.745 108.800 -0.141 0.000 2.645 1235 G HA2 0.710 4.673 3.960 0.005 0.000 0.292 1235 G HA3 0.710 4.673 3.960 0.005 0.000 0.292 1235 G C -2.802 171.852 174.900 -0.409 0.000 1.415 1235 G CA -0.598 44.382 45.100 -0.200 0.000 0.785 1235 G HN 0.683 nan 8.290 nan 0.000 0.483 1236 W N -0.454 120.728 121.300 -0.197 0.000 2.632 1236 W HA 0.753 5.415 4.660 0.003 0.000 0.328 1236 W C -1.032 175.360 176.519 -0.212 0.000 1.044 1236 W CA -0.568 56.753 57.345 -0.041 0.000 1.225 1236 W CB 1.980 31.482 29.460 0.070 0.000 1.396 1236 W HN 0.307 nan 8.180 nan 0.000 0.499 1237 F N 1.939 122.077 119.950 0.314 0.000 2.598 1237 F HA 0.732 5.262 4.527 0.005 0.000 0.327 1237 F C 0.221 176.185 175.800 0.274 0.000 1.057 1237 F CA -1.387 56.771 58.000 0.262 0.000 0.957 1237 F CB 1.956 41.142 39.000 0.310 0.000 1.278 1237 F HN 0.257 nan 8.300 nan 0.000 0.484 1238 R N 0.666 121.318 120.500 0.254 0.000 2.707 1238 R HA 0.622 4.965 4.340 0.005 0.000 0.272 1238 R C -1.914 174.409 176.300 0.037 0.000 1.011 1238 R CA -1.060 54.999 56.100 -0.068 0.000 0.893 1238 R CB 2.119 31.986 30.300 -0.721 0.000 1.233 1238 R HN 0.677 nan 8.270 nan 0.000 0.464 1239 Q N 1.684 121.506 119.800 0.037 0.000 2.303 1239 Q HA 0.520 4.863 4.340 0.005 0.000 0.267 1239 Q C -1.322 174.689 176.000 0.019 0.000 1.011 1239 Q CA -0.653 55.188 55.803 0.063 0.000 0.740 1239 Q CB 2.243 31.067 28.738 0.144 0.000 1.250 1239 Q HN 0.831 nan 8.270 nan 0.000 0.458 1240 A N 4.701 127.523 122.820 0.003 0.000 2.322 1240 A HA 0.580 4.903 4.320 0.005 0.000 0.269 1240 A C -2.239 175.357 177.584 0.020 0.000 1.094 1240 A CA -1.277 50.766 52.037 0.010 0.000 0.807 1240 A CB -0.011 18.995 19.000 0.011 0.000 1.047 1240 A HN 0.560 nan 8.150 nan 0.000 0.487 1241 P HA 0.083 nan 4.420 nan 0.000 0.256 1241 P C 1.052 178.361 177.300 0.015 0.000 1.173 1241 P CA 1.872 64.985 63.100 0.022 0.000 0.768 1241 P CB 0.200 31.913 31.700 0.022 0.000 0.758 1242 G N 3.840 112.646 108.800 0.011 0.000 3.079 1242 G HA2 -0.262 3.701 3.960 0.005 0.000 0.214 1242 G HA3 -0.262 3.701 3.960 0.005 0.000 0.214 1242 G C 0.388 175.288 174.900 0.000 0.000 1.335 1242 G CA 0.162 45.265 45.100 0.004 0.000 0.822 1242 G HN 0.550 nan 8.290 nan 0.000 0.545 1243 K N 1.983 122.385 120.400 0.003 0.000 2.168 1243 K HA 0.368 4.691 4.320 0.005 0.000 0.244 1243 K C 0.771 177.368 176.600 -0.005 0.000 1.065 1243 K CA 1.034 57.322 56.287 0.001 0.000 0.808 1243 K CB 0.042 32.546 32.500 0.006 0.000 1.080 1243 K HN 0.794 nan 8.250 nan 0.000 0.526 1244 E N 0.693 120.890 120.200 -0.005 0.000 2.231 1244 E HA 0.138 4.491 4.350 0.005 0.000 0.277 1244 E C -0.566 176.034 176.600 0.000 0.000 0.999 1244 E CA -1.032 55.359 56.400 -0.014 0.000 0.827 1244 E CB 1.278 30.970 29.700 -0.013 0.000 1.101 1244 E HN 0.350 nan 8.360 nan 0.000 0.393 1245 R N 2.001 122.489 120.500 -0.019 0.000 2.583 1245 R HA -0.056 4.287 4.340 0.005 0.000 0.274 1245 R C -0.735 175.620 176.300 0.093 0.000 0.998 1245 R CA 0.470 56.583 56.100 0.022 0.000 1.081 1245 R CB 0.352 30.597 30.300 -0.091 0.000 0.940 1245 R HN 0.884 nan 8.270 nan 0.000 0.413 1246 E N 2.291 122.585 120.200 0.157 0.000 2.367 1246 E HA 0.462 4.815 4.350 0.005 0.000 0.273 1246 E C -0.794 175.933 176.600 0.212 0.000 0.903 1246 E CA -1.161 55.343 56.400 0.173 0.000 0.764 1246 E CB 1.355 31.105 29.700 0.084 0.000 1.252 1246 E HN 0.647 nan 8.360 nan 0.000 0.446 1247 G N 0.629 109.498 108.800 0.115 0.000 2.403 1247 G HA2 0.343 4.306 3.960 0.005 0.000 0.259 1247 G HA3 0.343 4.306 3.960 0.005 0.000 0.259 1247 G C 0.183 174.983 174.900 -0.167 0.000 1.244 1247 G CA -0.495 44.419 45.100 -0.311 0.000 0.849 1247 G HN 0.347 nan 8.290 nan 0.000 0.532 1248 V N 1.960 121.774 119.914 -0.168 0.000 2.743 1248 V HA 0.585 4.708 4.120 0.005 0.000 0.237 1248 V C 1.259 177.411 176.094 0.097 0.000 1.113 1248 V CA 1.670 64.025 62.300 0.091 0.000 1.141 1248 V CB -0.128 31.880 31.823 0.308 0.000 0.873 1248 V HN 1.091 nan 8.190 nan 0.000 0.486 1249 A N -1.022 121.799 122.820 0.001 0.000 2.599 1249 A HA 0.898 5.221 4.320 0.005 0.000 0.294 1249 A C -1.257 176.269 177.584 -0.097 0.000 1.055 1249 A CA 0.152 52.153 52.037 -0.059 0.000 0.683 1249 A CB 1.422 20.456 19.000 0.058 0.000 1.278 1249 A HN 0.975 nan 8.150 nan 0.000 0.412 1250 A N 0.819 123.561 122.820 -0.130 0.000 2.594 1250 A HA 0.899 5.222 4.320 0.005 0.000 0.295 1250 A C -0.951 176.700 177.584 0.111 0.000 1.071 1250 A CA 0.054 52.104 52.037 0.020 0.000 0.685 1250 A CB 1.493 20.502 19.000 0.016 0.000 1.285 1250 A HN 2.067 nan 8.150 nan 0.000 0.405 1251 M N 1.804 121.527 119.600 0.204 0.000 2.413 1251 M HA 0.449 4.932 4.480 0.005 0.000 0.287 1251 M C -1.714 174.454 176.300 -0.220 0.000 1.186 1251 M CA -0.500 54.825 55.300 0.042 0.000 0.927 1251 M CB 1.954 34.564 32.600 0.017 0.000 1.715 1251 M HN 1.005 nan 8.290 nan 0.000 0.478 1252 D N 1.488 121.591 120.400 -0.495 0.000 2.423 1252 D HA 0.308 4.951 4.640 0.005 0.000 0.255 1252 D C 0.742 176.895 176.300 -0.245 0.000 1.174 1252 D CA 0.007 53.611 54.000 -0.661 0.000 1.008 1252 D CB 0.811 41.174 40.800 -0.730 0.000 1.101 1252 D HN 0.607 nan 8.370 nan 0.000 0.516 1253 S N -1.104 114.494 115.700 -0.169 0.000 2.453 1253 S HA 0.115 4.588 4.470 0.005 0.000 0.231 1253 S C 1.384 175.962 174.600 -0.036 0.000 1.005 1253 S CA 0.220 58.387 58.200 -0.055 0.000 0.949 1253 S CB -0.869 62.324 63.200 -0.011 0.000 0.774 1253 S HN 0.698 nan 8.310 nan 0.000 0.510 1254 G N 0.569 109.336 108.800 -0.055 0.000 2.508 1254 G HA2 0.479 4.442 3.960 0.005 0.000 0.278 1254 G HA3 0.479 4.442 3.960 0.005 0.000 0.278 1254 G C 1.099 175.988 174.900 -0.019 0.000 1.389 1254 G CA -0.366 44.719 45.100 -0.026 0.000 1.050 1254 G HN 0.320 nan 8.290 nan 0.000 0.522 1255 G N -0.703 108.095 108.800 -0.003 0.000 2.766 1255 G HA2 0.297 4.260 3.960 0.005 0.000 0.222 1255 G HA3 0.297 4.260 3.960 0.005 0.000 0.222 1255 G C 0.869 175.768 174.900 -0.001 0.000 1.225 1255 G CA 1.724 46.830 45.100 0.008 0.000 0.784 1255 G HN 1.944 nan 8.290 nan 0.000 0.631 1256 G N -3.730 105.061 108.800 -0.014 0.000 2.340 1256 G HA2 0.557 4.520 3.960 0.005 0.000 0.298 1256 G HA3 0.557 4.520 3.960 0.005 0.000 0.298 1256 G C -0.434 174.456 174.900 -0.017 0.000 1.498 1256 G CA 0.053 45.132 45.100 -0.034 0.000 0.847 1256 G HN 1.152 nan 8.290 nan 0.000 0.594 1257 G N 0.238 109.028 108.800 -0.016 0.000 4.956 1257 G HA2 0.508 4.471 3.960 0.005 0.000 0.290 1257 G HA3 0.508 4.471 3.960 0.005 0.000 0.290 1257 G C 0.248 175.214 174.900 0.109 0.000 1.352 1257 G CA 0.122 45.265 45.100 0.072 0.000 0.983 1257 G HN 0.746 nan 8.290 nan 0.000 0.581 1258 T N 1.015 115.589 114.554 0.035 0.000 2.940 1258 T HA 0.341 4.694 4.350 0.005 0.000 0.309 1258 T C -0.363 174.289 174.700 -0.081 0.000 1.056 1258 T CA 0.526 62.599 62.100 -0.046 0.000 1.137 1258 T CB 1.562 70.391 68.868 -0.066 0.000 0.976 1258 T HN 0.154 nan 8.240 nan 0.000 0.547 1259 L N 2.689 123.785 121.223 -0.212 0.000 2.422 1259 L HA 0.604 4.947 4.340 0.005 0.000 0.264 1259 L C -1.606 175.077 176.870 -0.311 0.000 0.984 1259 L CA -0.667 54.074 54.840 -0.165 0.000 0.819 1259 L CB 1.905 43.894 42.059 -0.118 0.000 1.330 1259 L HN 0.635 nan 8.230 nan 0.000 0.410 1260 Y N 1.407 121.712 120.300 0.010 0.000 2.492 1260 Y HA 0.755 5.307 4.550 0.004 0.000 0.346 1260 Y C 0.298 176.189 175.900 -0.015 0.000 0.997 1260 Y CA -0.811 57.295 58.100 0.010 0.000 1.025 1260 Y CB 2.039 40.510 38.460 0.018 0.000 1.263 1260 Y HN 0.695 nan 8.280 nan 0.000 0.454 1261 A N 1.149 124.060 122.820 0.152 0.000 2.366 1261 A HA 0.204 4.527 4.320 0.005 0.000 0.249 1261 A C 0.426 178.036 177.584 0.045 0.000 1.084 1261 A CA -0.042 52.034 52.037 0.065 0.000 0.794 1261 A CB 0.073 19.098 19.000 0.041 0.000 1.034 1261 A HN 0.903 nan 8.150 nan 0.000 0.491 1262 D N 0.534 120.942 120.400 0.014 0.000 2.178 1262 D HA -0.129 4.514 4.640 0.005 0.000 0.201 1262 D C 1.861 178.131 176.300 -0.050 0.000 0.980 1262 D CA 1.790 55.783 54.000 -0.011 0.000 0.842 1262 D CB -0.228 40.567 40.800 -0.008 0.000 0.948 1262 D HN 0.494 nan 8.370 nan 0.000 0.472 1263 S N -0.013 115.651 115.700 -0.059 0.000 2.481 1263 S HA -0.070 4.403 4.470 0.005 0.000 0.231 1263 S C 1.913 176.386 174.600 -0.211 0.000 0.996 1263 S CA 0.810 58.948 58.200 -0.104 0.000 0.942 1263 S CB -0.222 62.932 63.200 -0.077 0.000 0.768 1263 S HN 0.411 nan 8.310 nan 0.000 0.520 1264 V N -2.669 117.098 119.914 -0.245 0.000 3.477 1264 V HA 0.405 4.528 4.120 0.005 0.000 0.297 1264 V C 0.275 176.139 176.094 -0.384 0.000 1.433 1264 V CA -0.610 61.393 62.300 -0.494 0.000 1.052 1264 V CB -0.518 30.874 31.823 -0.719 0.000 0.895 1264 V HN 0.125 nan 8.190 nan 0.000 0.438 1265 K N 1.500 121.749 120.400 -0.252 0.000 2.491 1265 K HA 0.375 4.698 4.320 0.005 0.000 0.279 1265 K C 1.380 177.813 176.600 -0.278 0.000 1.026 1265 K CA 1.367 57.473 56.287 -0.302 0.000 1.070 1265 K CB 0.198 32.608 32.500 -0.148 0.000 0.887 1265 K HN 0.791 nan 8.250 nan 0.000 0.481 1266 G N 3.398 112.007 108.800 -0.319 0.000 2.225 1266 G HA2 -0.296 3.667 3.960 0.005 0.000 0.254 1266 G HA3 -0.296 3.667 3.960 0.005 0.000 0.254 1266 G C 0.883 175.690 174.900 -0.156 0.000 0.988 1266 G CA 0.392 45.373 45.100 -0.199 0.000 0.625 1266 G HN 0.696 nan 8.290 nan 0.000 0.527 1267 R N -1.389 119.001 120.500 -0.183 0.000 2.225 1267 R HA 0.363 4.706 4.340 0.005 0.000 0.194 1267 R C 0.122 176.517 176.300 0.158 0.000 0.949 1267 R CA 0.327 56.382 56.100 -0.075 0.000 1.088 1267 R CB 0.371 30.534 30.300 -0.230 0.000 1.106 1267 R HN 0.258 nan 8.270 nan 0.000 0.566 1268 F N 0.857 120.713 119.950 -0.156 0.000 2.450 1268 F HA 0.431 4.961 4.527 0.004 0.000 0.332 1268 F C 0.228 175.978 175.800 -0.083 0.000 1.093 1268 F CA -1.106 56.834 58.000 -0.100 0.000 1.003 1268 F CB 1.936 40.917 39.000 -0.031 0.000 1.151 1268 F HN -0.304 nan 8.300 nan 0.000 0.474 1269 T N 4.280 118.949 114.554 0.192 0.000 2.848 1269 T HA 0.536 4.889 4.350 0.005 0.000 0.285 1269 T C -0.590 174.260 174.700 0.251 0.000 0.995 1269 T CA -0.445 61.802 62.100 0.245 0.000 0.970 1269 T CB 1.839 70.788 68.868 0.135 0.000 0.976 1269 T HN 0.490 nan 8.240 nan 0.000 0.441 1270 I N 3.055 123.833 120.570 0.347 0.000 2.498 1270 I HA 0.733 4.906 4.170 0.005 0.000 0.301 1270 I C -0.440 175.803 176.117 0.209 0.000 0.984 1270 I CA -0.176 61.263 61.300 0.232 0.000 1.204 1270 I CB 1.163 39.259 38.000 0.160 0.000 1.362 1270 I HN 0.814 nan 8.210 nan 0.000 0.471 1271 S N 6.751 122.600 115.700 0.248 0.000 2.547 1271 S HA 0.652 5.125 4.470 0.005 0.000 0.270 1271 S C -1.105 173.687 174.600 0.320 0.000 1.150 1271 S CA -1.089 57.260 58.200 0.247 0.000 0.850 1271 S CB 2.111 65.441 63.200 0.217 0.000 1.118 1271 S HN 0.664 nan 8.310 nan 0.000 0.461 1272 R N 0.647 121.289 120.500 0.237 0.000 2.744 1272 R HA 0.422 4.765 4.340 0.005 0.000 0.279 1272 R C -1.627 174.800 176.300 0.212 0.000 0.977 1272 R CA -0.690 55.531 56.100 0.202 0.000 0.906 1272 R CB 1.598 31.954 30.300 0.092 0.000 1.197 1272 R HN 0.743 nan 8.270 nan 0.000 0.463 1273 D N 2.615 123.157 120.400 0.237 0.000 2.339 1273 D HA 0.035 4.678 4.640 0.005 0.000 0.256 1273 D C 0.155 176.515 176.300 0.100 0.000 1.214 1273 D CA 0.205 54.307 54.000 0.169 0.000 0.877 1273 D CB 0.986 41.895 40.800 0.182 0.000 1.111 1273 D HN 0.108 nan 8.370 nan 0.000 0.478 1274 K N 0.642 121.086 120.400 0.073 0.000 2.511 1274 K HA 0.024 4.347 4.320 0.005 0.000 0.277 1274 K C 1.222 177.848 176.600 0.043 0.000 1.025 1274 K CA 0.876 57.192 56.287 0.047 0.000 1.112 1274 K CB 0.090 32.612 32.500 0.036 0.000 0.859 1274 K HN 0.705 nan 8.250 nan 0.000 0.485 1275 G N 2.839 111.661 108.800 0.036 0.000 2.155 1275 G HA2 -0.324 3.639 3.960 0.005 0.000 0.257 1275 G HA3 -0.324 3.639 3.960 0.005 0.000 0.257 1275 G C -0.313 174.612 174.900 0.043 0.000 0.983 1275 G CA 0.815 45.935 45.100 0.034 0.000 0.676 1275 G HN 0.559 nan 8.290 nan 0.000 0.528 1276 K N -0.577 119.857 120.400 0.057 0.000 2.295 1276 K HA 0.474 4.797 4.320 0.005 0.000 0.239 1276 K C -0.125 176.524 176.600 0.082 0.000 0.991 1276 K CA -1.031 55.294 56.287 0.064 0.000 0.845 1276 K CB 0.751 33.294 32.500 0.070 0.000 1.197 1276 K HN -0.004 nan 8.250 nan 0.000 0.441 1277 N N 2.186 120.944 118.700 0.097 0.000 3.250 1277 N HA 0.048 4.791 4.740 0.005 0.000 0.307 1277 N C -1.064 174.477 175.510 0.052 0.000 1.355 1277 N CA 0.094 53.224 53.050 0.134 0.000 1.192 1277 N CB 0.252 38.878 38.487 0.232 0.000 1.478 1277 N HN 0.583 nan 8.380 nan 0.000 0.543 1278 T N -2.780 111.769 114.554 -0.007 0.000 2.900 1278 T HA 0.676 5.029 4.350 0.005 0.000 0.295 1278 T C -0.235 174.308 174.700 -0.262 0.000 1.044 1278 T CA -0.786 61.222 62.100 -0.153 0.000 0.995 1278 T CB 2.006 70.790 68.868 -0.140 0.000 1.072 1278 T HN -0.099 nan 8.240 nan 0.000 0.473 1279 V N 0.768 120.427 119.914 -0.425 0.000 2.760 1279 V HA 0.707 4.830 4.120 0.005 0.000 0.309 1279 V C -1.625 174.293 176.094 -0.293 0.000 1.077 1279 V CA -1.279 60.869 62.300 -0.254 0.000 0.910 1279 V CB 0.869 32.638 31.823 -0.090 0.000 1.008 1279 V HN 0.968 nan 8.190 nan 0.000 0.424 1280 Y N 3.577 124.081 120.300 0.340 0.000 2.509 1280 Y HA 0.838 5.390 4.550 0.003 0.000 0.341 1280 Y C -0.406 175.550 175.900 0.093 0.000 1.038 1280 Y CA -1.273 56.961 58.100 0.222 0.000 1.089 1280 Y CB 2.227 40.740 38.460 0.089 0.000 1.241 1280 Y HN 0.630 nan 8.280 nan 0.000 0.468 1281 L N 2.850 124.009 121.223 -0.106 0.000 2.485 1281 L HA 0.433 4.776 4.340 0.005 0.000 0.260 1281 L C -1.044 175.612 176.870 -0.356 0.000 0.998 1281 L CA -0.680 53.930 54.840 -0.384 0.000 0.883 1281 L CB 0.996 42.447 42.059 -1.014 0.000 1.196 1281 L HN 0.556 nan 8.230 nan 0.000 0.443 1282 Q N 4.428 124.122 119.800 -0.175 0.000 2.286 1282 Q HA 0.364 4.707 4.340 0.005 0.000 0.267 1282 Q C -1.043 174.794 176.000 -0.270 0.000 1.028 1282 Q CA 0.834 56.531 55.803 -0.178 0.000 0.901 1282 Q CB 0.800 29.497 28.738 -0.069 0.000 1.183 1282 Q HN 0.629 nan 8.270 nan 0.000 0.392 1283 M N 3.921 123.289 119.600 -0.387 0.000 2.027 1283 M HA 0.314 4.797 4.480 0.005 0.000 0.329 1283 M C -0.871 175.364 176.300 -0.109 0.000 0.971 1283 M CA -0.618 54.371 55.300 -0.519 0.000 0.933 1283 M CB 1.149 33.179 32.600 -0.950 0.000 1.392 1283 M HN 0.338 nan 8.290 nan 0.000 0.394 1284 D N 1.154 121.609 120.400 0.092 0.000 2.229 1284 D HA 0.363 5.006 4.640 0.005 0.000 0.249 1284 D C 0.167 176.536 176.300 0.115 0.000 1.027 1284 D CA 0.057 54.099 54.000 0.070 0.000 0.923 1284 D CB 1.551 42.375 40.800 0.040 0.000 1.174 1284 D HN 0.619 nan 8.370 nan 0.000 0.443 1285 S N -0.179 115.553 115.700 0.054 0.000 3.706 1285 S HA -0.207 4.266 4.470 0.005 0.000 0.363 1285 S C 0.434 175.075 174.600 0.068 0.000 0.999 1285 S CA -0.050 58.173 58.200 0.039 0.000 1.143 1285 S CB -1.697 61.511 63.200 0.013 0.000 0.902 1285 S HN 0.390 nan 8.310 nan 0.000 0.476 1286 L N 1.159 122.434 121.223 0.086 0.000 2.483 1286 L HA 0.279 4.622 4.340 0.005 0.000 0.276 1286 L C 0.729 177.641 176.870 0.070 0.000 1.213 1286 L CA 0.626 55.538 54.840 0.120 0.000 0.843 1286 L CB 0.436 42.542 42.059 0.079 0.000 1.107 1286 L HN 0.512 nan 8.230 nan 0.000 0.487 1287 K N 2.111 122.557 120.400 0.077 0.000 2.443 1287 K HA 0.511 4.834 4.320 0.005 0.000 0.251 1287 K C -2.542 174.092 176.600 0.057 0.000 0.972 1287 K CA -1.747 54.567 56.287 0.044 0.000 0.833 1287 K CB 1.794 34.304 32.500 0.017 0.000 1.317 1287 K HN -0.004 nan 8.250 nan 0.000 0.441 1288 P HA -0.228 nan 4.420 nan 0.000 0.218 1288 P C 0.343 177.675 177.300 0.054 0.000 1.154 1288 P CA 1.483 64.609 63.100 0.043 0.000 0.872 1288 P CB 0.130 31.847 31.700 0.027 0.000 0.790 1289 E N -0.677 119.551 120.200 0.046 0.000 2.267 1289 E HA -0.160 4.193 4.350 0.005 0.000 0.197 1289 E C 1.299 177.950 176.600 0.085 0.000 0.998 1289 E CA 1.039 57.467 56.400 0.047 0.000 0.830 1289 E CB -0.902 28.811 29.700 0.023 0.000 0.751 1289 E HN 0.387 nan 8.360 nan 0.000 0.491 1290 D N -0.122 120.359 120.400 0.134 0.000 2.349 1290 D HA -0.026 4.617 4.640 0.005 0.000 0.224 1290 D C -0.087 176.382 176.300 0.283 0.000 1.029 1290 D CA 0.386 54.540 54.000 0.258 0.000 0.879 1290 D CB -0.104 40.912 40.800 0.360 0.000 0.906 1290 D HN 0.028 nan 8.370 nan 0.000 0.528 1291 T N 1.609 116.266 114.554 0.172 0.000 2.793 1291 T HA 0.406 4.759 4.350 0.005 0.000 0.289 1291 T C 0.270 175.050 174.700 0.134 0.000 0.956 1291 T CA 0.074 62.264 62.100 0.150 0.000 1.177 1291 T CB 0.633 69.552 68.868 0.086 0.000 0.897 1291 T HN 0.182 nan 8.240 nan 0.000 0.533 1292 A N 2.941 125.864 122.820 0.172 0.000 2.490 1292 A HA 0.669 4.992 4.320 0.005 0.000 0.292 1292 A C -0.100 177.531 177.584 0.078 0.000 1.047 1292 A CA -0.892 51.173 52.037 0.046 0.000 0.632 1292 A CB 0.741 19.656 19.000 -0.141 0.000 1.323 1292 A HN 0.679 nan 8.150 nan 0.000 0.448 1293 T N 0.010 114.556 114.554 -0.013 0.000 2.744 1293 T HA 0.634 4.987 4.350 0.005 0.000 0.291 1293 T C -1.073 173.529 174.700 -0.162 0.000 0.957 1293 T CA 0.014 62.086 62.100 -0.046 0.000 1.002 1293 T CB -0.218 68.578 68.868 -0.121 0.000 0.919 1293 T HN 0.447 nan 8.240 nan 0.000 0.468 1294 Y N 3.591 123.817 120.300 -0.124 0.000 2.323 1294 Y HA 0.526 5.078 4.550 0.005 0.000 0.331 1294 Y C -0.382 175.520 175.900 0.003 0.000 1.092 1294 Y CA -0.716 57.426 58.100 0.070 0.000 1.150 1294 Y CB 1.103 39.632 38.460 0.114 0.000 1.200 1294 Y HN 0.622 nan 8.280 nan 0.000 0.472 1295 Y N 1.255 121.861 120.300 0.511 0.000 2.409 1295 Y HA 0.430 4.983 4.550 0.004 0.000 0.343 1295 Y C -0.092 175.907 175.900 0.165 0.000 0.973 1295 Y CA -1.225 57.097 58.100 0.371 0.000 1.064 1295 Y CB 1.453 40.155 38.460 0.404 0.000 1.207 1295 Y HN 0.675 nan 8.280 nan 0.000 0.452 1296 c N 3.094 121.636 118.600 -0.097 0.000 2.463 1296 c HA 0.941 5.514 4.570 0.005 0.000 0.380 1296 c C 0.002 173.794 174.090 -0.497 0.000 1.264 1296 c CA -0.111 55.775 56.329 -0.738 0.000 2.161 1296 c CB -1.052 40.867 42.510 -0.985 0.000 2.515 1296 c HN 0.921 nan 8.230 nan 0.000 0.565 1297 A N 3.865 126.287 122.820 -0.663 0.000 2.515 1297 A HA 0.957 5.280 4.320 0.005 0.000 0.298 1297 A C -0.775 176.509 177.584 -0.500 0.000 1.059 1297 A CA 0.051 51.581 52.037 -0.845 0.000 0.698 1297 A CB 1.386 19.331 19.000 -1.759 0.000 1.289 1297 A HN 2.142 nan 8.150 nan 0.000 0.404 1298 A N -0.351 122.177 122.820 -0.487 0.000 2.515 1298 A HA 0.827 5.150 4.320 0.005 0.000 0.296 1298 A C 0.713 177.911 177.584 -0.644 0.000 1.094 1298 A CA -0.002 51.707 52.037 -0.547 0.000 0.718 1298 A CB 0.981 19.320 19.000 -1.101 0.000 1.307 1298 A HN 2.791 nan 8.150 nan 0.000 0.408 1299 G N -0.501 108.021 108.800 -0.464 0.000 2.136 1299 G HA2 0.147 4.110 3.960 0.005 0.000 0.242 1299 G HA3 0.147 4.110 3.960 0.005 0.000 0.242 1299 G C 0.825 175.494 174.900 -0.386 0.000 0.989 1299 G CA 0.858 45.831 45.100 -0.212 0.000 0.682 1299 G HN 1.919 nan 8.290 nan 0.000 0.522 1300 G N -1.249 106.996 108.800 -0.925 0.000 2.890 1300 G HA2 0.634 4.597 3.960 0.005 0.000 0.189 1300 G HA3 0.634 4.597 3.960 0.005 0.000 0.189 1300 G C -0.918 173.624 174.900 -0.597 0.000 1.342 1300 G CA -0.610 43.717 45.100 -1.290 0.000 1.026 1300 G HN 0.851 nan 8.290 nan 0.000 0.579 1301 Y N 0.232 120.144 120.300 -0.647 0.000 2.346 1301 Y HA 0.462 5.014 4.550 0.003 0.000 0.332 1301 Y C 0.716 176.370 175.900 -0.410 0.000 0.985 1301 Y CA -0.616 57.231 58.100 -0.422 0.000 1.112 1301 Y CB 1.147 39.483 38.460 -0.206 0.000 1.170 1301 Y HN 1.017 nan 8.280 nan 0.000 0.447 1302 E N 2.254 121.603 120.200 -1.417 0.000 3.360 1302 E HA -0.342 4.011 4.350 0.005 0.000 0.397 1302 E C -0.495 175.883 176.600 -0.370 0.000 1.549 1302 E CA 2.382 58.162 56.400 -1.034 0.000 1.539 1302 E CB -1.064 27.982 29.700 -1.090 0.000 1.621 1302 E HN 0.766 nan 8.360 nan 0.000 0.465 1303 L N 0.773 121.885 121.223 -0.185 0.000 3.110 1303 L HA 0.242 4.585 4.340 0.005 0.000 0.266 1303 L C -0.194 176.827 176.870 0.252 0.000 1.257 1303 L CA -0.217 54.615 54.840 -0.014 0.000 1.038 1303 L CB 0.230 42.196 42.059 -0.156 0.000 1.395 1303 L HN 0.142 nan 8.230 nan 0.000 0.566 1304 R N 0.459 121.120 120.500 0.268 0.000 2.351 1304 R HA 0.016 4.359 4.340 0.005 0.000 0.321 1304 R C 0.376 176.933 176.300 0.428 0.000 1.182 1304 R CA -0.252 56.019 56.100 0.286 0.000 1.011 1304 R CB 0.530 30.952 30.300 0.203 0.000 1.048 1304 R HN 0.099 nan 8.270 nan 0.000 0.490 1305 D N 3.245 123.868 120.400 0.372 0.000 2.204 1305 D HA -0.253 4.390 4.640 0.005 0.000 0.189 1305 D C 1.609 178.048 176.300 0.231 0.000 1.006 1305 D CA 2.163 56.270 54.000 0.180 0.000 0.855 1305 D CB 0.306 41.163 40.800 0.093 0.000 0.946 1305 D HN 0.533 nan 8.370 nan 0.000 0.448 1306 R N -0.838 119.753 120.500 0.153 0.000 2.241 1306 R HA -0.047 4.296 4.340 0.005 0.000 0.224 1306 R C 1.906 178.285 176.300 0.132 0.000 1.101 1306 R CA 1.571 57.737 56.100 0.109 0.000 0.995 1306 R CB -0.906 29.429 30.300 0.058 0.000 0.870 1306 R HN 0.291 nan 8.270 nan 0.000 0.463 1307 T N -3.216 111.433 114.554 0.158 0.000 3.107 1307 T HA 0.058 4.411 4.350 0.005 0.000 0.249 1307 T C -0.068 174.577 174.700 -0.092 0.000 1.096 1307 T CA -0.175 61.944 62.100 0.033 0.000 1.012 1307 T CB -0.085 68.784 68.868 0.002 0.000 0.977 1307 T HN 0.154 nan 8.240 nan 0.000 0.527 1308 Y N 1.119 121.430 120.300 0.018 0.000 2.367 1308 Y HA 0.603 5.156 4.550 0.004 0.000 0.342 1308 Y C 1.401 177.318 175.900 0.028 0.000 0.979 1308 Y CA -0.732 57.282 58.100 -0.144 0.000 1.161 1308 Y CB 1.616 39.763 38.460 -0.523 0.000 1.155 1308 Y HN 0.155 nan 8.280 nan 0.000 0.503 1309 G N 1.973 110.779 108.800 0.010 0.000 3.159 1309 G HA2 0.027 3.990 3.960 0.005 0.000 0.232 1309 G HA3 0.027 3.990 3.960 0.005 0.000 0.232 1309 G C 0.000 174.929 174.900 0.047 0.000 1.116 1309 G CA 0.035 45.192 45.100 0.094 0.000 0.767 1309 G HN 0.392 nan 8.290 nan 0.000 0.547 1310 Q N 0.228 119.907 119.800 -0.201 0.000 2.357 1310 Q HA 0.526 4.869 4.340 0.005 0.000 0.266 1310 Q C -1.862 173.895 176.000 -0.404 0.000 1.021 1310 Q CA -0.637 55.018 55.803 -0.247 0.000 0.784 1310 Q CB 1.101 29.572 28.738 -0.444 0.000 1.243 1310 Q HN 0.292 nan 8.270 nan 0.000 0.465 1311 W N 1.982 123.208 121.300 -0.124 0.000 2.739 1311 W HA 0.694 5.359 4.660 0.008 0.000 0.331 1311 W C 0.693 177.187 176.519 -0.041 0.000 1.049 1311 W CA -0.928 56.348 57.345 -0.114 0.000 1.234 1311 W CB 1.795 31.160 29.460 -0.158 0.000 1.404 1311 W HN 0.755 nan 8.180 nan 0.000 0.477 1312 G N 1.210 110.124 108.800 0.192 0.000 2.684 1312 G HA2 0.039 4.002 3.960 0.005 0.000 0.255 1312 G HA3 0.039 4.002 3.960 0.005 0.000 0.255 1312 G C 0.430 175.518 174.900 0.313 0.000 1.219 1312 G CA -0.258 44.945 45.100 0.172 0.000 0.901 1312 G HN 0.534 nan 8.290 nan 0.000 0.548 1313 Q N -0.403 119.529 119.800 0.221 0.000 2.424 1313 Q HA 0.204 4.547 4.340 0.005 0.000 0.204 1313 Q C 1.132 177.259 176.000 0.212 0.000 0.933 1313 Q CA 0.865 56.805 55.803 0.229 0.000 0.929 1313 Q CB 0.511 29.328 28.738 0.131 0.000 1.037 1313 Q HN 1.077 nan 8.270 nan 0.000 0.511 1314 G N 0.781 109.619 108.800 0.063 0.000 2.697 1314 G HA2 -0.133 3.830 3.960 0.005 0.000 0.686 1314 G HA3 -0.133 3.830 3.960 0.005 0.000 0.686 1314 G C -0.668 174.159 174.900 -0.121 0.000 1.179 1314 G CA -0.510 44.390 45.100 -0.335 0.000 0.765 1314 G HN 0.041 nan 8.290 nan 0.000 0.649 1315 T N 1.237 115.735 114.554 -0.094 0.000 2.879 1315 T HA 0.600 4.953 4.350 0.005 0.000 0.290 1315 T C -0.078 174.633 174.700 0.018 0.000 0.993 1315 T CA -0.665 61.435 62.100 -0.000 0.000 0.975 1315 T CB 2.087 70.986 68.868 0.052 0.000 0.981 1315 T HN 0.717 nan 8.240 nan 0.000 0.439 1316 Q N 1.469 121.278 119.800 0.016 0.000 2.314 1316 Q HA 0.526 4.869 4.340 0.005 0.000 0.258 1316 Q C -0.947 175.082 176.000 0.048 0.000 0.954 1316 Q CA -0.120 55.709 55.803 0.043 0.000 0.890 1316 Q CB 0.859 29.613 28.738 0.027 0.000 1.210 1316 Q HN 0.534 nan 8.270 nan 0.000 0.410 1317 V N 3.235 123.209 119.914 0.101 0.000 2.409 1317 V HA 0.415 4.538 4.120 0.005 0.000 0.290 1317 V C -0.559 175.583 176.094 0.079 0.000 1.017 1317 V CA -0.574 61.749 62.300 0.039 0.000 0.841 1317 V CB 1.812 33.586 31.823 -0.082 0.000 1.003 1317 V HN 0.880 nan 8.190 nan 0.000 0.426 1318 T N 3.952 118.527 114.554 0.035 0.000 2.792 1318 T HA 0.724 5.077 4.350 0.005 0.000 0.280 1318 T C -0.861 173.857 174.700 0.030 0.000 0.990 1318 T CA -0.519 61.608 62.100 0.045 0.000 0.960 1318 T CB 1.490 70.379 68.868 0.037 0.000 0.939 1318 T HN 0.278 nan 8.240 nan 0.000 0.439 1319 V N 4.792 124.732 119.914 0.044 0.000 2.384 1319 V HA 0.497 4.620 4.120 0.005 0.000 0.287 1319 V C 0.325 176.437 176.094 0.029 0.000 1.020 1319 V CA -0.925 61.395 62.300 0.034 0.000 0.850 1319 V CB 1.449 33.302 31.823 0.049 0.000 0.987 1319 V HN 1.084 nan 8.190 nan 0.000 0.436 1320 S N 3.108 118.819 115.700 0.019 0.000 2.499 1320 S HA 0.429 4.902 4.470 0.005 0.000 0.279 1320 S C 0.495 175.103 174.600 0.013 0.000 1.219 1320 S CA -0.660 57.549 58.200 0.015 0.000 1.062 1320 S CB 1.182 64.388 63.200 0.010 0.000 0.978 1320 S HN 0.978 nan 8.310 nan 0.000 0.489 1321 S N 2.927 118.634 115.700 0.013 0.000 2.560 1321 S HA 0.125 4.598 4.470 0.005 0.000 0.276 1321 S C 0.918 175.523 174.600 0.007 0.000 1.350 1321 S CA -0.535 57.671 58.200 0.010 0.000 1.024 1321 S CB 0.391 63.596 63.200 0.009 0.000 0.864 1321 S HN 0.729 nan 8.310 nan 0.000 0.536 1322 R N 1.080 121.584 120.500 0.005 0.000 2.210 1322 R HA 0.095 4.438 4.340 0.005 0.000 0.203 1322 R C 1.742 178.043 176.300 0.002 0.000 1.010 1322 R CA 0.694 56.796 56.100 0.003 0.000 1.008 1322 R CB -0.681 29.620 30.300 0.002 0.000 0.923 1322 R HN 0.816 nan 8.270 nan 0.000 0.469 1323 G N 0.845 109.647 108.800 0.003 0.000 3.048 1323 G HA2 0.152 4.115 3.960 0.005 0.000 0.151 1323 G HA3 0.152 4.115 3.960 0.005 0.000 0.151 1323 G C -0.087 174.815 174.900 0.003 0.000 1.803 1323 G CA 0.068 45.169 45.100 0.002 0.000 1.047 1323 G HN 0.105 nan 8.290 nan 0.000 0.513 1324 R N 0.000 120.502 120.500 0.003 0.000 2.786 1324 R HA 0.000 4.343 4.340 0.005 0.000 0.208 1324 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1324 R CB 0.000 30.302 30.300 0.003 0.000 0.687 1324 R HN 0.000 nan 8.270 nan 0.000 0.535