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 1iv1_1_E DATA FIRST_RESID 1202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 1202 R HA 0.000 nan 4.340 nan 0.000 0.208 1202 R C 0.000 176.275 176.300 -0.042 0.000 0.893 1202 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 1202 R CB 0.000 30.182 30.300 -0.196 0.000 0.687 1203 I N 0.429 120.976 120.570 -0.040 0.000 2.693 1203 I HA 0.748 4.919 4.170 0.000 0.000 0.303 1203 I C -0.192 175.935 176.117 0.016 0.000 1.025 1203 I CA -0.411 60.890 61.300 0.002 0.000 1.086 1203 I CB 2.300 40.305 38.000 0.008 0.000 1.268 1203 I HN 0.752 nan 8.210 nan 0.000 0.440 1204 G N 3.722 112.556 108.800 0.058 0.000 2.612 1204 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 1204 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 1204 G C -2.379 172.610 174.900 0.147 0.000 1.336 1204 G CA -0.302 44.848 45.100 0.082 0.000 0.953 1204 G HN 0.440 nan 8.290 nan 0.000 0.482 1205 Y N 0.293 120.600 120.300 0.011 0.000 2.485 1205 Y HA 0.752 5.302 4.550 0.000 0.000 0.345 1205 Y C 0.141 176.053 175.900 0.019 0.000 0.998 1205 Y CA -0.443 57.664 58.100 0.012 0.000 1.059 1205 Y CB 2.491 40.953 38.460 0.003 0.000 1.234 1205 Y HN 0.909 nan 8.280 nan 0.000 0.461 1206 G N 3.669 112.015 108.800 -0.756 0.000 2.720 1206 G HA2 0.591 4.551 3.960 0.000 0.000 0.295 1206 G HA3 0.591 4.551 3.960 0.000 0.000 0.295 1206 G C -2.133 172.445 174.900 -0.537 0.000 1.437 1206 G CA -1.031 43.789 45.100 -0.467 0.000 0.886 1206 G HN 0.593 nan 8.290 nan 0.000 0.509 1207 E N 0.030 120.058 120.200 -0.287 0.000 2.390 1207 E HA 0.584 4.934 4.350 0.000 0.000 0.277 1207 E C -1.927 174.620 176.600 -0.088 0.000 0.939 1207 E CA -0.915 55.376 56.400 -0.182 0.000 0.769 1207 E CB 3.238 32.859 29.700 -0.131 0.000 1.251 1207 E HN 0.402 nan 8.360 nan 0.000 0.450 1208 D N 0.343 120.701 120.400 -0.070 0.000 2.654 1208 D HA 0.471 5.112 4.640 0.000 0.000 0.231 1208 D C -1.881 174.338 176.300 -0.136 0.000 1.239 1208 D CA -0.286 53.662 54.000 -0.087 0.000 0.790 1208 D CB 1.982 42.791 40.800 0.016 0.000 1.480 1208 D HN 0.459 nan 8.370 nan 0.000 0.442 1209 S N 0.952 116.484 115.700 -0.280 0.000 2.543 1209 S HA 0.594 5.065 4.470 0.000 0.000 0.273 1209 S C -1.584 172.796 174.600 -0.367 0.000 1.152 1209 S CA -0.857 57.222 58.200 -0.202 0.000 0.910 1209 S CB 0.997 64.162 63.200 -0.057 0.000 1.105 1209 S HN 0.498 nan 8.310 nan 0.000 0.465 1210 H N 0.560 119.744 119.070 0.189 0.000 2.609 1210 H HA 0.541 5.098 4.556 0.000 0.000 0.344 1210 H C 0.065 175.439 175.328 0.077 0.000 1.040 1210 H CA -0.763 55.371 56.048 0.144 0.000 1.216 1210 H CB 1.431 31.261 29.762 0.112 0.000 1.529 1210 H HN 0.691 nan 8.280 nan 0.000 0.519 1211 R N 2.633 123.166 120.500 0.055 0.000 2.678 1211 R HA 0.059 4.400 4.340 0.000 0.000 0.264 1211 R C -0.792 175.404 176.300 -0.173 0.000 0.995 1211 R CA 0.178 56.034 56.100 -0.408 0.000 1.098 1211 R CB 0.361 30.512 30.300 -0.247 0.000 0.949 1211 R HN 0.536 nan 8.270 nan 0.000 0.422 1212 L N 2.476 123.569 121.223 -0.217 0.000 2.334 1212 L HA 0.482 4.822 4.340 0.000 0.000 0.272 1212 L C -0.364 176.460 176.870 -0.076 0.000 1.020 1212 L CA -0.619 54.168 54.840 -0.089 0.000 0.812 1212 L CB 1.918 43.941 42.059 -0.060 0.000 1.264 1212 L HN 0.679 nan 8.230 nan 0.000 0.439 1213 E N 0.448 120.622 120.200 -0.043 0.000 2.383 1213 E HA 0.300 4.650 4.350 0.000 0.000 0.275 1213 E C -1.416 175.169 176.600 -0.025 0.000 0.918 1213 E CA -0.654 55.728 56.400 -0.030 0.000 0.764 1213 E CB 2.254 31.943 29.700 -0.019 0.000 1.252 1213 E HN 0.453 nan 8.360 nan 0.000 0.449 1214 E N 0.902 121.090 120.200 -0.020 0.000 2.349 1214 E HA 0.487 4.837 4.350 0.000 0.000 0.265 1214 E C 0.680 177.270 176.600 -0.017 0.000 1.064 1214 E CA 0.851 57.239 56.400 -0.020 0.000 0.886 1214 E CB 0.875 30.565 29.700 -0.016 0.000 1.036 1214 E HN 0.662 nan 8.360 nan 0.000 0.413 1215 G N 3.092 111.879 108.800 -0.022 0.000 2.184 1215 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 1215 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 1215 G C 0.231 175.120 174.900 -0.019 0.000 0.975 1215 G CA 0.446 45.534 45.100 -0.019 0.000 0.642 1215 G HN 0.459 nan 8.290 nan 0.000 0.536 1216 R N 0.804 121.291 120.500 -0.021 0.000 2.500 1216 R HA 0.474 4.814 4.340 0.000 0.000 0.275 1216 R C -2.508 173.764 176.300 -0.047 0.000 1.051 1216 R CA -1.459 54.631 56.100 -0.017 0.000 1.088 1216 R CB 1.049 31.345 30.300 -0.007 0.000 1.063 1216 R HN 0.162 nan 8.270 nan 0.000 0.511 1217 P HA 0.217 nan 4.420 nan 0.000 0.286 1217 P C -1.063 176.093 177.300 -0.240 0.000 1.261 1217 P CA -0.718 62.279 63.100 -0.172 0.000 0.821 1217 P CB 0.784 32.387 31.700 -0.163 0.000 1.013 1218 L N 3.769 124.766 121.223 -0.376 0.000 2.280 1218 L HA 0.425 4.766 4.340 0.000 0.000 0.287 1218 L C -1.336 175.252 176.870 -0.470 0.000 1.023 1218 L CA -0.548 54.118 54.840 -0.290 0.000 0.819 1218 L CB -0.090 41.853 42.059 -0.192 0.000 1.212 1218 L HN 0.220 nan 8.230 nan 0.000 0.420 1219 Y N 5.748 126.007 120.300 -0.068 0.000 2.331 1219 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 1219 Y C -0.372 175.478 175.900 -0.083 0.000 0.976 1219 Y CA -0.460 57.590 58.100 -0.083 0.000 1.137 1219 Y CB 1.499 39.906 38.460 -0.087 0.000 1.172 1219 Y HN 0.410 nan 8.280 nan 0.000 0.478 1220 L N 3.089 124.334 121.223 0.037 0.000 2.439 1220 L HA 0.315 4.655 4.340 0.000 0.000 0.270 1220 L C -0.328 176.544 176.870 0.003 0.000 0.972 1220 L CA -0.694 54.146 54.840 0.001 0.000 0.836 1220 L CB 1.508 43.543 42.059 -0.040 0.000 1.255 1220 L HN 0.959 nan 8.230 nan 0.000 0.404 1221 C N 3.173 122.474 119.300 0.002 0.000 4.297 1221 C HA -0.172 4.288 4.460 0.000 0.000 0.290 1221 C C 1.452 176.440 174.990 -0.005 0.000 1.444 1221 C CA 0.796 59.817 59.018 0.005 0.000 1.982 1221 C CB -2.463 25.299 27.740 0.036 0.000 1.276 1221 C HN 1.349 nan 8.230 nan 0.000 0.797 1222 G N -1.516 107.279 108.800 -0.008 0.000 2.176 1222 G HA2 -0.226 3.735 3.960 0.000 0.000 0.232 1222 G HA3 -0.226 3.735 3.960 0.000 0.000 0.232 1222 G C -0.156 174.772 174.900 0.047 0.000 0.986 1222 G CA 0.251 45.346 45.100 -0.009 0.000 0.643 1222 G HN 0.745 nan 8.290 nan 0.000 0.522 1223 L N 1.179 122.435 121.223 0.055 0.000 2.329 1223 L HA 0.573 4.913 4.340 0.000 0.000 0.279 1223 L C 0.759 177.633 176.870 0.007 0.000 1.014 1223 L CA -1.078 53.779 54.840 0.029 0.000 0.814 1223 L CB 1.793 43.823 42.059 -0.048 0.000 1.257 1223 L HN 0.063 nan 8.230 nan 0.000 0.424 1224 L N 4.881 126.087 121.223 -0.029 0.000 2.477 1224 L HA 0.221 4.561 4.340 0.000 0.000 0.272 1224 L C -0.602 176.093 176.870 -0.292 0.000 1.157 1224 L CA 0.137 54.800 54.840 -0.294 0.000 0.889 1224 L CB 0.471 42.406 42.059 -0.208 0.000 1.158 1224 L HN 0.459 nan 8.230 nan 0.000 0.473 1225 I N 7.668 128.023 120.570 -0.357 0.000 2.382 1225 I HA 0.291 4.461 4.170 0.000 0.000 0.285 1225 I C -2.019 173.928 176.117 -0.283 0.000 1.007 1225 I CA -2.406 58.663 61.300 -0.385 0.000 1.142 1225 I CB 1.215 38.987 38.000 -0.381 0.000 1.289 1225 I HN 0.366 nan 8.210 nan 0.000 0.453 1226 P HA 0.048 nan 4.420 nan 0.000 0.256 1226 P C -0.152 177.098 177.300 -0.084 0.000 1.173 1226 P CA 0.647 63.677 63.100 -0.116 0.000 0.768 1226 P CB 0.648 32.321 31.700 -0.044 0.000 0.758 1227 S N 3.570 119.217 115.700 -0.089 0.000 2.552 1227 S HA 0.449 4.919 4.470 0.000 0.000 0.272 1227 S C -1.983 172.581 174.600 -0.061 0.000 1.150 1227 S CA -0.923 57.235 58.200 -0.070 0.000 0.849 1227 S CB 1.388 64.535 63.200 -0.090 0.000 1.113 1227 S HN 0.223 nan 8.310 nan 0.000 0.458 1228 P HA 0.075 nan 4.420 nan 0.000 0.222 1228 P C 0.400 177.678 177.300 -0.037 0.000 1.153 1228 P CA 0.752 63.831 63.100 -0.035 0.000 0.798 1228 P CB -0.156 31.529 31.700 -0.025 0.000 0.796 1229 V N -3.422 116.467 119.914 -0.042 0.000 2.994 1229 V HA 0.967 5.087 4.120 0.000 0.000 0.318 1229 V C -0.059 176.003 176.094 -0.054 0.000 1.085 1229 V CA -0.654 61.622 62.300 -0.040 0.000 0.998 1229 V CB 1.404 33.208 31.823 -0.032 0.000 1.063 1229 V HN 0.148 nan 8.190 nan 0.000 0.447 1230 G N -0.143 108.631 108.800 -0.043 0.000 2.690 1230 G HA2 0.716 4.676 3.960 0.000 0.000 0.291 1230 G HA3 0.716 4.676 3.960 0.000 0.000 0.291 1230 G C -0.650 174.244 174.900 -0.010 0.000 1.403 1230 G CA -0.508 44.565 45.100 -0.046 0.000 0.864 1230 G HN 1.501 nan 8.290 nan 0.000 0.480 1231 A N 0.628 123.456 122.820 0.013 0.000 2.473 1231 A HA 0.457 4.777 4.320 0.000 0.000 0.282 1231 A C 0.308 177.899 177.584 0.011 0.000 1.163 1231 A CA -0.182 51.875 52.037 0.034 0.000 0.827 1231 A CB -0.251 18.773 19.000 0.039 0.000 1.098 1231 A HN 1.372 nan 8.150 nan 0.000 0.515 1232 L N 3.631 124.862 121.223 0.012 0.000 2.369 1232 L HA 0.607 4.948 4.340 0.000 0.000 0.279 1232 L C 0.055 176.927 176.870 0.003 0.000 1.108 1232 L CA 0.756 55.604 54.840 0.012 0.000 0.852 1232 L CB 0.335 42.397 42.059 0.005 0.000 1.169 1232 L HN 0.964 nan 8.230 nan 0.000 0.452 1233 A N 3.100 125.921 122.820 0.002 0.000 2.569 1233 A HA 0.324 4.644 4.320 0.000 0.000 0.292 1233 A C -0.211 177.430 177.584 0.094 0.000 1.032 1233 A CA -0.632 51.386 52.037 -0.032 0.000 0.669 1233 A CB 0.373 19.238 19.000 -0.223 0.000 1.290 1233 A HN 0.704 nan 8.150 nan 0.000 0.422 1234 H N 0.598 119.668 119.070 0.000 0.000 2.491 1234 H HA 0.042 4.598 4.556 0.000 0.000 0.290 1234 H C 1.712 177.055 175.328 0.024 0.000 1.050 1234 H CA 1.487 57.546 56.048 0.018 0.000 1.309 1234 H CB -0.001 29.778 29.762 0.030 0.000 1.392 1234 H HN 0.777 nan 8.280 nan 0.000 0.554 1235 S N 0.186 115.965 115.700 0.132 0.000 2.690 1235 S HA 0.087 4.557 4.470 0.000 0.000 0.285 1235 S C 1.099 175.725 174.600 0.044 0.000 1.135 1235 S CA -0.217 58.049 58.200 0.109 0.000 1.020 1235 S CB 1.261 64.566 63.200 0.174 0.000 1.159 1235 S HN 0.225 nan 8.310 nan 0.000 0.534 1236 D N -0.953 119.457 120.400 0.016 0.000 2.371 1236 D HA 0.156 4.796 4.640 0.000 0.000 0.221 1236 D C 1.295 177.616 176.300 0.035 0.000 0.986 1236 D CA 0.683 54.671 54.000 -0.019 0.000 0.899 1236 D CB -1.184 39.442 40.800 -0.290 0.000 0.902 1236 D HN 1.250 nan 8.370 nan 0.000 0.530 1237 G N 0.663 109.436 108.800 -0.045 0.000 2.246 1237 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 1237 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 1237 G C -0.342 174.574 174.900 0.027 0.000 1.055 1237 G CA 0.133 45.025 45.100 -0.346 0.000 0.851 1237 G HN 0.503 nan 8.290 nan 0.000 0.500 1238 D N 0.472 120.803 120.400 -0.115 0.000 2.470 1238 D HA 0.515 5.155 4.640 0.000 0.000 0.226 1238 D C 1.636 177.724 176.300 -0.352 0.000 1.196 1238 D CA 0.452 54.301 54.000 -0.253 0.000 0.979 1238 D CB 0.402 41.001 40.800 -0.334 0.000 1.059 1238 D HN 0.373 nan 8.370 nan 0.000 0.515 1239 A N 3.668 126.546 122.820 0.097 0.000 1.908 1239 A HA -0.154 4.166 4.320 0.000 0.000 0.218 1239 A C 2.160 179.760 177.584 0.026 0.000 1.181 1239 A CA 1.822 53.941 52.037 0.136 0.000 0.627 1239 A CB -0.329 18.744 19.000 0.120 0.000 0.818 1239 A HN 0.586 nan 8.150 nan 0.000 0.445 1240 A N -0.249 122.568 122.820 -0.005 0.000 1.877 1240 A HA -0.046 4.274 4.320 0.000 0.000 0.216 1240 A C 2.183 179.751 177.584 -0.028 0.000 1.186 1240 A CA 1.534 53.571 52.037 -0.001 0.000 0.620 1240 A CB -0.621 18.390 19.000 0.018 0.000 0.822 1240 A HN 0.473 nan 8.150 nan 0.000 0.443 1241 L N -1.479 119.682 121.223 -0.103 0.000 2.093 1241 L HA -0.192 4.148 4.340 0.000 0.000 0.208 1241 L C 2.553 179.430 176.870 0.012 0.000 1.085 1241 L CA 1.653 56.442 54.840 -0.085 0.000 0.755 1241 L CB -0.943 41.023 42.059 -0.155 0.000 0.904 1241 L HN 0.569 nan 8.230 nan 0.000 0.435 1242 H N -0.294 118.818 119.070 0.070 0.000 2.293 1242 H HA -0.137 4.419 4.556 0.000 0.000 0.300 1242 H C 2.391 177.735 175.328 0.028 0.000 1.082 1242 H CA 0.952 57.048 56.048 0.081 0.000 1.308 1242 H CB -0.046 29.798 29.762 0.136 0.000 1.375 1242 H HN 0.372 nan 8.280 nan 0.000 0.495 1243 A N 0.993 123.885 122.820 0.120 0.000 1.948 1243 A HA -0.170 4.150 4.320 0.000 0.000 0.220 1243 A C 2.357 179.934 177.584 -0.012 0.000 1.177 1243 A CA 1.420 53.460 52.037 0.004 0.000 0.636 1243 A CB -0.772 18.203 19.000 -0.042 0.000 0.815 1243 A HN 0.306 nan 8.150 nan 0.000 0.449 1244 L N -1.004 120.228 121.223 0.014 0.000 2.109 1244 L HA -0.126 4.215 4.340 0.000 0.000 0.207 1244 L C 2.805 179.696 176.870 0.036 0.000 1.086 1244 L CA 1.623 56.471 54.840 0.013 0.000 0.760 1244 L CB -0.610 41.457 42.059 0.014 0.000 0.910 1244 L HN 0.369 nan 8.230 nan 0.000 0.437 1245 T N -1.074 113.520 114.554 0.065 0.000 2.674 1245 T HA -0.206 4.144 4.350 0.000 0.000 0.265 1245 T C 1.449 176.204 174.700 0.092 0.000 1.039 1245 T CA 1.590 63.746 62.100 0.092 0.000 1.150 1245 T CB -0.259 68.689 68.868 0.133 0.000 0.864 1245 T HN 0.260 nan 8.240 nan 0.000 0.427 1246 D N 1.099 121.542 120.400 0.072 0.000 2.123 1246 D HA -0.014 4.626 4.640 0.000 0.000 0.196 1246 D C 2.303 178.616 176.300 0.022 0.000 0.992 1246 D CA 1.221 55.245 54.000 0.039 0.000 0.833 1246 D CB -0.463 40.340 40.800 0.005 0.000 0.954 1246 D HN 0.393 nan 8.370 nan 0.000 0.455 1247 A N 0.139 122.959 122.820 -0.000 0.000 1.933 1247 A HA -0.106 4.214 4.320 0.000 0.000 0.218 1247 A C 2.358 179.974 177.584 0.054 0.000 1.175 1247 A CA 0.863 52.904 52.037 0.007 0.000 0.628 1247 A CB -0.674 18.312 19.000 -0.022 0.000 0.814 1247 A HN 0.233 nan 8.150 nan 0.000 0.444 1248 L N -0.673 120.590 121.223 0.067 0.000 2.056 1248 L HA -0.139 4.201 4.340 0.000 0.000 0.207 1248 L C 2.542 179.489 176.870 0.128 0.000 1.078 1248 L CA 0.871 55.771 54.840 0.100 0.000 0.749 1248 L CB -0.423 41.690 42.059 0.089 0.000 0.901 1248 L HN 0.373 nan 8.230 nan 0.000 0.433 1249 L N -1.360 119.923 121.223 0.100 0.000 2.017 1249 L HA -0.223 4.117 4.340 0.000 0.000 0.208 1249 L C 2.805 179.734 176.870 0.098 0.000 1.073 1249 L CA 1.190 56.086 54.840 0.093 0.000 0.745 1249 L CB -0.575 41.518 42.059 0.057 0.000 0.894 1249 L HN 0.215 nan 8.230 nan 0.000 0.432 1250 S N -0.275 115.469 115.700 0.073 0.000 2.387 1250 S HA -0.246 4.224 4.470 0.000 0.000 0.230 1250 S C 2.061 176.695 174.600 0.057 0.000 1.035 1250 S CA 1.356 59.592 58.200 0.061 0.000 1.014 1250 S CB -0.152 63.084 63.200 0.059 0.000 0.836 1250 S HN 0.486 nan 8.310 nan 0.000 0.466 1251 A N -1.092 121.771 122.820 0.072 0.000 2.076 1251 A HA -0.011 4.309 4.320 0.000 0.000 0.220 1251 A C 1.229 178.725 177.584 -0.148 0.000 1.160 1251 A CA 1.204 53.240 52.037 -0.002 0.000 0.653 1251 A CB -0.455 18.584 19.000 0.064 0.000 0.801 1251 A HN 0.706 nan 8.150 nan 0.000 0.455 1252 Y N -1.204 119.106 120.300 0.016 0.000 2.706 1252 Y HA 0.395 4.945 4.550 0.000 0.000 0.255 1252 Y C 1.421 177.323 175.900 0.004 0.000 1.163 1252 Y CA -0.163 57.943 58.100 0.010 0.000 1.174 1252 Y CB 0.294 38.760 38.460 0.010 0.000 1.200 1252 Y HN 0.354 nan 8.280 nan 0.000 0.544 1253 G N 1.237 110.091 108.800 0.090 0.000 2.323 1253 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 1253 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 1253 G C 0.616 175.547 174.900 0.053 0.000 1.040 1253 G CA 0.732 45.863 45.100 0.053 0.000 0.942 1253 G HN 0.530 nan 8.290 nan 0.000 0.506 1254 L N -0.619 120.638 121.223 0.058 0.000 2.607 1254 L HA 0.451 4.791 4.340 0.000 0.000 0.228 1254 L C 1.822 178.675 176.870 -0.028 0.000 1.123 1254 L CA 0.647 55.498 54.840 0.018 0.000 0.890 1254 L CB -0.210 41.864 42.059 0.024 0.000 1.103 1254 L HN 1.006 nan 8.230 nan 0.000 0.468 1255 G N 0.920 109.708 108.800 -0.020 0.000 2.408 1255 G HA2 -0.165 3.795 3.960 0.000 0.000 0.204 1255 G HA3 -0.165 3.795 3.960 0.000 0.000 0.204 1255 G C -1.496 173.379 174.900 -0.042 0.000 1.186 1255 G CA -0.120 44.953 45.100 -0.045 0.000 1.139 1255 G HN 0.354 nan 8.290 nan 0.000 0.563 1256 D N -1.715 118.642 120.400 -0.072 0.000 2.752 1256 D HA 0.558 5.198 4.640 0.000 0.000 0.313 1256 D C 1.526 177.774 176.300 -0.086 0.000 1.225 1256 D CA -0.107 53.864 54.000 -0.050 0.000 0.976 1256 D CB 0.184 40.965 40.800 -0.031 0.000 1.443 1256 D HN 1.307 nan 8.370 nan 0.000 0.515 1257 I N -2.750 117.809 120.570 -0.018 0.000 2.830 1257 I HA 0.214 4.385 4.170 0.000 0.000 0.263 1257 I C 1.536 177.599 176.117 -0.090 0.000 1.230 1257 I CA 1.002 62.323 61.300 0.035 0.000 1.480 1257 I CB -0.456 37.594 38.000 0.084 0.000 1.095 1257 I HN 0.412 nan 8.210 nan 0.000 0.455 1258 G N 1.706 110.450 108.800 -0.093 0.000 2.464 1258 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 1258 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 1258 G C 1.516 176.349 174.900 -0.112 0.000 1.138 1258 G CA 0.536 45.581 45.100 -0.092 0.000 0.793 1258 G HN 0.383 nan 8.290 nan 0.000 0.539 1259 L N 0.083 121.224 121.223 -0.137 0.000 2.068 1259 L HA 0.312 4.652 4.340 0.000 0.000 0.204 1259 L C 2.420 179.144 176.870 -0.243 0.000 1.076 1259 L CA 1.273 56.023 54.840 -0.149 0.000 0.753 1259 L CB -0.204 41.780 42.059 -0.125 0.000 0.910 1259 L HN 0.098 nan 8.230 nan 0.000 0.439 1260 L N -1.641 119.316 121.223 -0.444 0.000 2.375 1260 L HA 0.041 4.381 4.340 0.000 0.000 0.215 1260 L C 0.249 176.448 176.870 -1.118 0.000 1.108 1260 L CA 0.424 54.786 54.840 -0.796 0.000 0.830 1260 L CB -0.046 41.321 42.059 -1.154 0.000 0.959 1260 L HN 0.188 nan 8.230 nan 0.000 0.457 1261 F N 0.480 120.139 119.950 -0.485 0.000 2.597 1261 F HA 0.343 4.870 4.527 -0.000 0.000 0.336 1261 F C -2.100 173.492 175.800 -0.347 0.000 1.432 1261 F CA -2.559 54.988 58.000 -0.755 0.000 1.120 1261 F CB -0.218 37.924 39.000 -1.429 0.000 1.253 1261 F HN -0.113 nan 8.300 nan 0.000 0.546 1262 P HA 0.059 nan 4.420 nan 0.000 0.274 1262 P C 0.634 178.022 177.300 0.147 0.000 1.231 1262 P CA -0.017 63.116 63.100 0.055 0.000 0.790 1262 P CB 1.373 33.101 31.700 0.047 0.000 0.951 1263 D N 0.864 121.334 120.400 0.115 0.000 2.310 1263 D HA -0.139 4.501 4.640 0.000 0.000 0.212 1263 D C 1.078 177.442 176.300 0.106 0.000 0.965 1263 D CA 1.532 55.614 54.000 0.137 0.000 0.879 1263 D CB -0.766 40.100 40.800 0.111 0.000 0.921 1263 D HN 0.433 nan 8.370 nan 0.000 0.510 1264 T N -1.722 112.883 114.554 0.086 0.000 2.803 1264 T HA -0.199 4.151 4.350 0.000 0.000 0.269 1264 T C 0.874 175.605 174.700 0.052 0.000 1.052 1264 T CA 0.879 63.013 62.100 0.057 0.000 1.136 1264 T CB -0.367 68.528 68.868 0.045 0.000 0.864 1264 T HN 0.009 nan 8.240 nan 0.000 0.467 1265 D N 2.503 122.958 120.400 0.093 0.000 2.312 1265 D HA 0.217 4.857 4.640 0.000 0.000 0.252 1265 D C -1.712 174.552 176.300 -0.060 0.000 1.150 1265 D CA -2.578 51.436 54.000 0.022 0.000 0.870 1265 D CB 1.706 42.565 40.800 0.098 0.000 1.153 1265 D HN -0.013 nan 8.370 nan 0.000 0.457 1266 P HA -0.118 nan 4.420 nan 0.000 0.217 1266 P C 1.231 178.408 177.300 -0.205 0.000 1.148 1266 P CA 1.105 64.134 63.100 -0.118 0.000 0.828 1266 P CB 0.260 31.889 31.700 -0.117 0.000 0.783 1267 R N -2.044 118.180 120.500 -0.460 0.000 2.120 1267 R HA -0.109 4.232 4.340 0.000 0.000 0.234 1267 R C 1.511 177.510 176.300 -0.501 0.000 1.123 1267 R CA 1.600 57.239 56.100 -0.767 0.000 0.975 1267 R CB -0.372 28.995 30.300 -1.556 0.000 0.866 1267 R HN 0.388 nan 8.270 nan 0.000 0.446 1268 W N -1.126 120.284 121.300 0.183 0.000 2.868 1268 W HA 0.294 4.954 4.660 0.000 0.000 0.320 1268 W C 0.400 177.086 176.519 0.279 0.000 1.076 1268 W CA -1.068 56.470 57.345 0.322 0.000 1.576 1268 W CB 0.362 30.002 29.460 0.300 0.000 1.030 1268 W HN -0.239 nan 8.180 nan 0.000 0.558 1269 R N 1.395 122.073 120.500 0.297 0.000 2.538 1269 R HA 0.247 4.587 4.340 0.000 0.000 0.282 1269 R C 1.421 177.820 176.300 0.164 0.000 1.009 1269 R CA 1.502 57.723 56.100 0.201 0.000 1.063 1269 R CB 0.199 30.558 30.300 0.098 0.000 0.945 1269 R HN 0.276 nan 8.270 nan 0.000 0.414 1270 G N 2.493 111.382 108.800 0.147 0.000 2.186 1270 G HA2 -0.272 3.688 3.960 0.000 0.000 0.266 1270 G HA3 -0.272 3.688 3.960 0.000 0.000 0.266 1270 G C -0.132 174.800 174.900 0.054 0.000 0.982 1270 G CA 0.455 45.603 45.100 0.080 0.000 0.670 1270 G HN 0.578 nan 8.290 nan 0.000 0.533 1271 E N 0.318 120.584 120.200 0.110 0.000 2.349 1271 E HA 0.407 4.758 4.350 0.000 0.000 0.265 1271 E C 1.020 177.476 176.600 -0.240 0.000 1.064 1271 E CA -0.493 55.888 56.400 -0.031 0.000 0.886 1271 E CB 0.566 30.302 29.700 0.060 0.000 1.036 1271 E HN 0.579 nan 8.360 nan 0.000 0.413 1272 R N 0.465 120.768 120.500 -0.328 0.000 2.539 1272 R HA 0.181 4.521 4.340 0.000 0.000 0.275 1272 R C 1.321 177.239 176.300 -0.635 0.000 1.077 1272 R CA -0.272 55.588 56.100 -0.400 0.000 1.097 1272 R CB 0.245 30.347 30.300 -0.331 0.000 1.018 1272 R HN 0.364 nan 8.270 nan 0.000 0.483 1273 S N 1.426 116.832 115.700 -0.490 0.000 2.420 1273 S HA -0.232 4.238 4.470 0.000 0.000 0.237 1273 S C 1.624 175.946 174.600 -0.463 0.000 1.023 1273 S CA 1.824 59.746 58.200 -0.462 0.000 0.991 1273 S CB -0.272 62.812 63.200 -0.195 0.000 0.792 1273 S HN 0.819 nan 8.310 nan 0.000 0.488 1274 E N 1.256 121.240 120.200 -0.359 0.000 2.265 1274 E HA -0.117 4.233 4.350 0.000 0.000 0.196 1274 E C 1.648 178.080 176.600 -0.280 0.000 0.996 1274 E CA 1.071 57.322 56.400 -0.248 0.000 0.832 1274 E CB -0.271 29.324 29.700 -0.174 0.000 0.756 1274 E HN 0.337 nan 8.360 nan 0.000 0.491 1275 V N 0.605 120.255 119.914 -0.441 0.000 2.343 1275 V HA -0.222 3.898 4.120 0.000 0.000 0.247 1275 V C 1.931 177.832 176.094 -0.321 0.000 1.051 1275 V CA 1.700 63.801 62.300 -0.333 0.000 1.036 1275 V CB -0.664 30.964 31.823 -0.324 0.000 0.654 1275 V HN 0.299 nan 8.190 nan 0.000 0.451 1276 F N -0.731 118.930 119.950 -0.481 0.000 2.293 1276 F HA 0.039 4.566 4.527 0.000 0.000 0.297 1276 F C 1.960 177.410 175.800 -0.584 0.000 1.089 1276 F CA 0.284 57.642 58.000 -1.071 0.000 1.377 1276 F CB -1.206 37.011 39.000 -1.305 0.000 1.051 1276 F HN 0.094 nan 8.300 nan 0.000 0.511 1277 L N 0.911 122.035 121.223 -0.165 0.000 1.994 1277 L HA -0.143 4.198 4.340 0.000 0.000 0.208 1277 L C 2.515 179.360 176.870 -0.042 0.000 1.071 1277 L CA 1.742 56.542 54.840 -0.067 0.000 0.745 1277 L CB -0.550 41.475 42.059 -0.057 0.000 0.892 1277 L HN -0.028 nan 8.230 nan 0.000 0.431 1278 R N -0.513 119.954 120.500 -0.055 0.000 2.105 1278 R HA -0.233 4.108 4.340 0.000 0.000 0.239 1278 R C 2.162 178.479 176.300 0.028 0.000 1.135 1278 R CA 1.621 57.714 56.100 -0.011 0.000 0.967 1278 R CB -0.509 29.785 30.300 -0.011 0.000 0.861 1278 R HN 0.521 nan 8.270 nan 0.000 0.442 1279 E N 1.218 121.439 120.200 0.035 0.000 2.107 1279 E HA -0.108 4.242 4.350 0.000 0.000 0.191 1279 E C 1.933 178.609 176.600 0.126 0.000 0.982 1279 E CA 1.255 57.726 56.400 0.118 0.000 0.809 1279 E CB -0.090 29.722 29.700 0.186 0.000 0.756 1279 E HN 0.290 nan 8.360 nan 0.000 0.459 1280 A N 0.816 123.719 122.820 0.138 0.000 1.908 1280 A HA -0.158 4.162 4.320 0.000 0.000 0.218 1280 A C 2.276 179.898 177.584 0.063 0.000 1.181 1280 A CA 1.540 53.656 52.037 0.132 0.000 0.627 1280 A CB -0.865 18.223 19.000 0.146 0.000 0.818 1280 A HN 0.370 nan 8.150 nan 0.000 0.445 1281 L N -1.053 120.198 121.223 0.047 0.000 2.042 1281 L HA -0.208 4.132 4.340 0.000 0.000 0.210 1281 L C 2.801 179.680 176.870 0.014 0.000 1.076 1281 L CA 1.875 56.732 54.840 0.028 0.000 0.749 1281 L CB -0.409 41.664 42.059 0.024 0.000 0.893 1281 L HN 0.470 nan 8.230 nan 0.000 0.432 1282 R N 0.337 120.854 120.500 0.029 0.000 2.080 1282 R HA -0.202 4.138 4.340 0.000 0.000 0.236 1282 R C 2.332 178.628 176.300 -0.006 0.000 1.137 1282 R CA 1.695 57.809 56.100 0.023 0.000 0.943 1282 R CB -0.360 29.973 30.300 0.056 0.000 0.846 1282 R HN 0.296 nan 8.270 nan 0.000 0.431 1283 L N 0.678 121.900 121.223 -0.002 0.000 2.042 1283 L HA -0.184 4.156 4.340 0.000 0.000 0.210 1283 L C 2.610 179.383 176.870 -0.161 0.000 1.076 1283 L CA 1.479 56.288 54.840 -0.052 0.000 0.749 1283 L CB -0.653 41.389 42.059 -0.028 0.000 0.893 1283 L HN 0.221 nan 8.230 nan 0.000 0.432 1284 V N -2.888 116.918 119.914 -0.179 0.000 2.427 1284 V HA -0.188 3.932 4.120 0.000 0.000 0.248 1284 V C 2.008 177.898 176.094 -0.340 0.000 1.051 1284 V CA 1.512 63.562 62.300 -0.417 0.000 1.048 1284 V CB -0.797 30.906 31.823 -0.201 0.000 0.666 1284 V HN 0.422 nan 8.190 nan 0.000 0.456 1285 E N 1.334 121.449 120.200 -0.142 0.000 2.265 1285 E HA -0.044 4.306 4.350 0.000 0.000 0.196 1285 E C 2.243 178.790 176.600 -0.090 0.000 0.996 1285 E CA 1.251 57.601 56.400 -0.083 0.000 0.832 1285 E CB -0.357 29.325 29.700 -0.030 0.000 0.756 1285 E HN 0.751 nan 8.360 nan 0.000 0.491 1286 A N 0.756 123.511 122.820 -0.109 0.000 2.067 1286 A HA -0.026 4.295 4.320 0.000 0.000 0.217 1286 A C 1.815 179.338 177.584 -0.101 0.000 1.156 1286 A CA 0.614 52.604 52.037 -0.079 0.000 0.683 1286 A CB 0.023 18.989 19.000 -0.056 0.000 0.808 1286 A HN -0.006 nan 8.150 nan 0.000 0.455 1287 R N -0.992 119.386 120.500 -0.203 0.000 2.426 1287 R HA 0.289 4.629 4.340 0.000 0.000 0.263 1287 R C 0.770 177.020 176.300 -0.084 0.000 0.961 1287 R CA 0.606 56.605 56.100 -0.168 0.000 1.086 1287 R CB 0.078 30.217 30.300 -0.269 0.000 1.186 1287 R HN 0.589 nan 8.270 nan 0.000 0.537 1288 G N 0.033 108.789 108.800 -0.072 0.000 2.203 1288 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 1288 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 1288 G C -0.058 174.871 174.900 0.049 0.000 1.058 1288 G CA -0.055 45.047 45.100 0.003 0.000 0.781 1288 G HN 0.450 nan 8.290 nan 0.000 0.496 1289 A N -0.444 122.383 122.820 0.012 0.000 2.279 1289 A HA 0.888 5.208 4.320 0.000 0.000 0.303 1289 A C 0.329 177.955 177.584 0.069 0.000 1.108 1289 A CA -0.290 51.813 52.037 0.111 0.000 0.830 1289 A CB 0.878 19.958 19.000 0.134 0.000 1.106 1289 A HN 0.533 nan 8.150 nan 0.000 0.493 1290 K N 1.366 121.820 120.400 0.090 0.000 2.675 1290 K HA 0.316 4.636 4.320 0.000 0.000 0.224 1290 K C -1.166 175.471 176.600 0.061 0.000 1.003 1290 K CA -0.430 55.893 56.287 0.060 0.000 1.034 1290 K CB 1.435 33.965 32.500 0.049 0.000 1.218 1290 K HN 0.520 nan 8.250 nan 0.000 0.507 1291 L N 3.306 124.563 121.223 0.056 0.000 2.601 1291 L HA -0.011 4.329 4.340 0.000 0.000 0.277 1291 L C 0.111 177.005 176.870 0.040 0.000 1.219 1291 L CA 0.614 55.486 54.840 0.053 0.000 0.915 1291 L CB 0.238 42.324 42.059 0.045 0.000 1.160 1291 L HN 0.725 nan 8.230 nan 0.000 0.494 1292 L N 3.118 124.364 121.223 0.038 0.000 2.433 1292 L HA 0.353 4.693 4.340 0.000 0.000 0.200 1292 L C 0.539 177.424 176.870 0.024 0.000 1.059 1292 L CA 0.644 55.502 54.840 0.029 0.000 0.835 1292 L CB 0.081 42.157 42.059 0.027 0.000 1.076 1292 L HN 0.829 nan 8.230 nan 0.000 0.481 1293 Q N -1.177 118.638 119.800 0.026 0.000 2.456 1293 Q HA 0.714 5.055 4.340 0.000 0.000 0.284 1293 Q C -1.919 174.096 176.000 0.025 0.000 1.061 1293 Q CA -0.708 55.108 55.803 0.022 0.000 0.799 1293 Q CB 2.383 31.131 28.738 0.018 0.000 1.445 1293 Q HN 0.094 nan 8.270 nan 0.000 0.411 1294 A N 1.538 124.370 122.820 0.021 0.000 2.381 1294 A HA 0.710 5.030 4.320 0.000 0.000 0.299 1294 A C -1.412 176.181 177.584 0.015 0.000 1.049 1294 A CA -0.419 51.631 52.037 0.021 0.000 0.715 1294 A CB 2.005 21.017 19.000 0.020 0.000 1.222 1294 A HN 0.429 nan 8.150 nan 0.000 0.428 1295 S N 2.616 118.328 115.700 0.020 0.000 2.707 1295 S HA 0.742 5.212 4.470 0.000 0.000 0.303 1295 S C -0.803 173.808 174.600 0.018 0.000 1.132 1295 S CA -0.539 57.668 58.200 0.012 0.000 1.046 1295 S CB 0.158 63.367 63.200 0.014 0.000 1.004 1295 S HN 1.401 nan 8.310 nan 0.000 0.483 1296 L N 2.262 123.489 121.223 0.007 0.000 2.376 1296 L HA 0.984 5.324 4.340 0.000 0.000 0.258 1296 L C -1.495 175.382 176.870 0.012 0.000 1.013 1296 L CA -1.191 53.658 54.840 0.016 0.000 0.822 1296 L CB 1.938 44.007 42.059 0.016 0.000 1.388 1296 L HN 0.302 nan 8.230 nan 0.000 0.413 1297 V N 2.270 122.202 119.914 0.031 0.000 2.495 1297 V HA 0.504 4.624 4.120 0.000 0.000 0.298 1297 V C -0.088 176.054 176.094 0.080 0.000 1.031 1297 V CA -0.394 61.932 62.300 0.044 0.000 0.871 1297 V CB 1.692 33.540 31.823 0.041 0.000 0.988 1297 V HN 0.580 nan 8.190 nan 0.000 0.432 1298 L N 3.757 125.065 121.223 0.140 0.000 2.307 1298 L HA 0.682 5.023 4.340 0.000 0.000 0.284 1298 L C -0.085 176.872 176.870 0.146 0.000 1.023 1298 L CA -0.181 54.754 54.840 0.159 0.000 0.810 1298 L CB 1.909 44.108 42.059 0.235 0.000 1.231 1298 L HN 0.591 nan 8.230 nan 0.000 0.423 1299 T N 5.204 119.818 114.554 0.101 0.000 2.847 1299 T HA 0.727 5.077 4.350 0.000 0.000 0.291 1299 T C -0.672 174.074 174.700 0.076 0.000 0.998 1299 T CA -0.476 61.676 62.100 0.087 0.000 0.967 1299 T CB 1.275 70.183 68.868 0.067 0.000 0.954 1299 T HN 0.552 nan 8.240 nan 0.000 0.441 1300 L N 0.572 121.836 121.223 0.068 0.000 2.731 1300 L HA 0.613 4.953 4.340 0.000 0.000 0.256 1300 L C -0.898 175.995 176.870 0.039 0.000 0.947 1300 L CA -0.996 53.876 54.840 0.053 0.000 0.914 1300 L CB 1.524 43.608 42.059 0.042 0.000 1.470 1300 L HN 0.182 nan 8.230 nan 0.000 0.421 1301 D N 0.921 121.341 120.400 0.033 0.000 2.106 1301 D HA -0.006 4.634 4.640 0.000 0.000 0.203 1301 D C 0.456 176.762 176.300 0.010 0.000 0.977 1301 D CA 1.408 55.422 54.000 0.024 0.000 0.844 1301 D CB 0.115 40.930 40.800 0.026 0.000 1.002 1301 D HN 0.592 nan 8.370 nan 0.000 0.461 1302 R N 1.112 121.614 120.500 0.004 0.000 2.562 1302 R HA 0.414 4.754 4.340 0.000 0.000 0.298 1302 R C -3.001 173.289 176.300 -0.017 0.000 0.961 1302 R CA -1.564 54.531 56.100 -0.008 0.000 0.881 1302 R CB 2.259 32.554 30.300 -0.008 0.000 1.159 1302 R HN -0.039 nan 8.270 nan 0.000 0.450 1303 P HA 0.290 nan 4.420 nan 0.000 0.321 1303 P C -1.013 176.263 177.300 -0.039 0.000 1.304 1303 P CA -0.690 62.396 63.100 -0.023 0.000 0.759 1303 P CB 1.068 32.764 31.700 -0.008 0.000 1.385 1304 K N 0.797 121.170 120.400 -0.044 0.000 2.266 1304 K HA 0.264 4.585 4.320 0.000 0.000 0.274 1304 K C 1.115 177.623 176.600 -0.153 0.000 1.090 1304 K CA -0.307 55.932 56.287 -0.080 0.000 0.925 1304 K CB 0.143 32.606 32.500 -0.061 0.000 1.225 1304 K HN 0.367 nan 8.250 nan 0.000 0.458 1305 L N 2.196 123.230 121.223 -0.316 0.000 2.465 1305 L HA -0.098 4.242 4.340 0.000 0.000 0.224 1305 L C 2.125 178.709 176.870 -0.475 0.000 1.145 1305 L CA 0.635 55.145 54.840 -0.550 0.000 0.834 1305 L CB -0.424 40.756 42.059 -1.464 0.000 0.944 1305 L HN 0.878 nan 8.230 nan 0.000 0.451 1306 G N 1.948 110.609 108.800 -0.231 0.000 2.732 1306 G HA2 -0.291 3.669 3.960 0.000 0.000 0.222 1306 G HA3 -0.291 3.669 3.960 0.000 0.000 0.222 1306 G C -0.605 174.254 174.900 -0.069 0.000 1.203 1306 G CA 1.096 46.191 45.100 -0.008 0.000 0.780 1306 G HN 0.337 nan 8.290 nan 0.000 0.621 1307 P HA -0.008 nan 4.420 nan 0.000 0.220 1307 P C 0.864 177.964 177.300 -0.333 0.000 1.148 1307 P CA 1.230 64.140 63.100 -0.317 0.000 0.803 1307 P CB -0.147 31.261 31.700 -0.487 0.000 0.782 1308 H N -2.184 116.855 119.070 -0.051 0.000 2.553 1308 H HA 0.204 4.760 4.556 0.000 0.000 0.265 1308 H C 2.067 177.416 175.328 0.036 0.000 0.964 1308 H CA -0.149 55.878 56.048 -0.034 0.000 1.156 1308 H CB -0.075 29.633 29.762 -0.089 0.000 1.411 1308 H HN -0.046 nan 8.280 nan 0.000 0.558 1309 R N 1.773 122.384 120.500 0.184 0.000 2.159 1309 R HA -0.244 4.096 4.340 0.000 0.000 0.249 1309 R C 2.158 178.579 176.300 0.202 0.000 1.136 1309 R CA 2.084 58.379 56.100 0.324 0.000 0.951 1309 R CB -0.023 30.469 30.300 0.320 0.000 0.876 1309 R HN 0.200 nan 8.270 nan 0.000 0.440 1310 K N -0.349 120.127 120.400 0.126 0.000 2.228 1310 K HA -0.024 4.296 4.320 0.000 0.000 0.202 1310 K C 1.782 178.432 176.600 0.083 0.000 1.051 1310 K CA 1.027 57.366 56.287 0.087 0.000 0.960 1310 K CB 0.036 32.571 32.500 0.058 0.000 0.743 1310 K HN 0.298 nan 8.250 nan 0.000 0.458 1311 A N 1.959 124.837 122.820 0.096 0.000 1.845 1311 A HA -0.114 4.207 4.320 0.000 0.000 0.215 1311 A C 2.252 179.883 177.584 0.078 0.000 1.195 1311 A CA 1.242 53.328 52.037 0.081 0.000 0.616 1311 A CB -0.706 18.350 19.000 0.094 0.000 0.832 1311 A HN 0.291 nan 8.150 nan 0.000 0.443 1312 L N -0.528 120.761 121.223 0.111 0.000 2.042 1312 L HA -0.188 4.152 4.340 0.000 0.000 0.210 1312 L C 2.538 179.472 176.870 0.106 0.000 1.076 1312 L CA 1.209 56.115 54.840 0.110 0.000 0.749 1312 L CB -0.666 41.495 42.059 0.170 0.000 0.893 1312 L HN 0.250 nan 8.230 nan 0.000 0.432 1313 V N -0.018 119.967 119.914 0.118 0.000 2.343 1313 V HA -0.307 3.813 4.120 0.000 0.000 0.247 1313 V C 1.917 178.042 176.094 0.052 0.000 1.051 1313 V CA 2.200 64.547 62.300 0.079 0.000 1.036 1313 V CB -0.479 31.384 31.823 0.066 0.000 0.654 1313 V HN 0.436 nan 8.190 nan 0.000 0.451 1314 D N -0.334 120.096 120.400 0.049 0.000 2.144 1314 D HA -0.114 4.526 4.640 0.000 0.000 0.200 1314 D C 2.300 178.616 176.300 0.026 0.000 0.978 1314 D CA 1.378 55.397 54.000 0.033 0.000 0.833 1314 D CB -0.107 40.712 40.800 0.030 0.000 0.961 1314 D HN 0.420 nan 8.370 nan 0.000 0.470 1315 S N 0.779 116.496 115.700 0.029 0.000 2.414 1315 S HA -0.228 4.242 4.470 0.000 0.000 0.225 1315 S C 2.132 176.740 174.600 0.014 0.000 1.041 1315 S CA 0.930 59.141 58.200 0.018 0.000 1.114 1315 S CB -0.824 62.387 63.200 0.017 0.000 1.064 1315 S HN 0.253 nan 8.310 nan 0.000 0.420 1316 L N 1.297 122.532 121.223 0.021 0.000 2.137 1316 L HA -0.173 4.167 4.340 0.000 0.000 0.213 1316 L C 2.754 179.633 176.870 0.015 0.000 1.085 1316 L CA 1.291 56.141 54.840 0.017 0.000 0.760 1316 L CB -0.793 41.282 42.059 0.026 0.000 0.893 1316 L HN 0.313 nan 8.230 nan 0.000 0.434 1317 S N -0.627 115.084 115.700 0.018 0.000 2.356 1317 S HA -0.166 4.304 4.470 0.000 0.000 0.223 1317 S C 2.196 176.803 174.600 0.011 0.000 1.032 1317 S CA 1.150 59.359 58.200 0.015 0.000 1.005 1317 S CB -0.077 63.133 63.200 0.017 0.000 0.867 1317 S HN 0.318 nan 8.310 nan 0.000 0.449 1318 R N -0.031 120.474 120.500 0.009 0.000 2.062 1318 R HA 0.001 4.342 4.340 0.000 0.000 0.229 1318 R C 2.149 178.449 176.300 0.001 0.000 1.128 1318 R CA 1.024 57.127 56.100 0.005 0.000 0.960 1318 R CB -0.502 29.800 30.300 0.003 0.000 0.855 1318 R HN 0.306 nan 8.270 nan 0.000 0.432 1319 L N 0.791 122.013 121.223 -0.002 0.000 1.990 1319 L HA -0.222 4.118 4.340 0.000 0.000 0.213 1319 L C 2.082 178.951 176.870 -0.003 0.000 1.072 1319 L CA 1.679 56.513 54.840 -0.009 0.000 0.755 1319 L CB -0.747 41.303 42.059 -0.015 0.000 0.889 1319 L HN 0.195 nan 8.230 nan 0.000 0.432 1320 L N -0.849 120.376 121.223 0.004 0.000 2.492 1320 L HA 0.008 4.348 4.340 0.000 0.000 0.223 1320 L C 0.656 177.533 176.870 0.012 0.000 1.132 1320 L CA 0.519 55.365 54.840 0.010 0.000 0.850 1320 L CB -0.579 41.488 42.059 0.013 0.000 0.966 1320 L HN 0.337 nan 8.230 nan 0.000 0.454 1321 R N -1.393 119.113 120.500 0.010 0.000 3.332 1321 R HA -0.166 4.174 4.340 0.000 0.000 0.263 1321 R C -0.803 175.505 176.300 0.013 0.000 1.053 1321 R CA 0.494 56.601 56.100 0.011 0.000 0.705 1321 R CB -2.601 27.706 30.300 0.012 0.000 1.166 1321 R HN 0.172 nan 8.270 nan 0.000 0.427 1322 L N 0.315 121.545 121.223 0.013 0.000 2.388 1322 L HA 0.669 5.009 4.340 0.000 0.000 0.264 1322 L C -1.929 174.948 176.870 0.012 0.000 0.998 1322 L CA -2.582 52.266 54.840 0.013 0.000 0.817 1322 L CB 2.464 44.532 42.059 0.015 0.000 1.338 1322 L HN -0.091 nan 8.230 nan 0.000 0.414 1323 P HA 0.054 nan 4.420 nan 0.000 0.272 1323 P C -0.382 176.924 177.300 0.009 0.000 1.240 1323 P CA -0.339 62.767 63.100 0.010 0.000 0.791 1323 P CB 0.848 32.553 31.700 0.009 0.000 0.978 1324 Q N 1.081 120.886 119.800 0.009 0.000 2.096 1324 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 1324 Q C 1.483 177.485 176.000 0.003 0.000 0.982 1324 Q CA 1.909 57.717 55.803 0.008 0.000 0.850 1324 Q CB -0.998 27.745 28.738 0.008 0.000 0.901 1324 Q HN 0.641 nan 8.270 nan 0.000 0.422 1325 D N -1.069 119.332 120.400 0.002 0.000 2.363 1325 D HA -0.111 4.529 4.640 0.000 0.000 0.226 1325 D C 0.742 177.042 176.300 -0.000 0.000 1.020 1325 D CA 0.295 54.294 54.000 -0.001 0.000 0.892 1325 D CB 0.187 40.987 40.800 -0.000 0.000 0.900 1325 D HN 0.001 nan 8.370 nan 0.000 0.531 1326 R N 0.270 120.771 120.500 0.003 0.000 2.508 1326 R HA 0.308 4.648 4.340 0.000 0.000 0.300 1326 R C -0.058 176.245 176.300 0.006 0.000 0.970 1326 R CA -0.287 55.816 56.100 0.005 0.000 1.102 1326 R CB 1.052 31.357 30.300 0.009 0.000 1.246 1326 R HN 0.217 nan 8.270 nan 0.000 0.539 1327 I N 0.797 121.369 120.570 0.002 0.000 2.390 1327 I HA 0.300 4.470 4.170 0.000 0.000 0.283 1327 I C 0.220 176.329 176.117 -0.014 0.000 1.016 1327 I CA -0.445 60.855 61.300 0.001 0.000 1.151 1327 I CB 1.614 39.619 38.000 0.008 0.000 1.293 1327 I HN -0.052 nan 8.210 nan 0.000 0.458 1328 G N 7.167 115.956 108.800 -0.018 0.000 2.655 1328 G HA2 0.497 4.457 3.960 0.000 0.000 0.334 1328 G HA3 0.497 4.457 3.960 0.000 0.000 0.334 1328 G C -1.089 173.776 174.900 -0.058 0.000 1.099 1328 G CA -0.260 44.816 45.100 -0.039 0.000 1.075 1328 G HN 0.381 nan 8.290 nan 0.000 0.463 1329 L N 3.548 124.705 121.223 -0.110 0.000 2.319 1329 L HA 0.757 5.097 4.340 0.000 0.000 0.281 1329 L C 0.308 176.933 176.870 -0.409 0.000 1.005 1329 L CA -0.457 54.279 54.840 -0.173 0.000 0.828 1329 L CB 1.807 43.808 42.059 -0.096 0.000 1.227 1329 L HN 0.445 nan 8.230 nan 0.000 0.415 1330 T N 1.128 115.471 114.554 -0.352 0.000 2.908 1330 T HA 0.764 5.114 4.350 0.000 0.000 0.290 1330 T C -0.623 173.865 174.700 -0.353 0.000 1.034 1330 T CA -0.503 61.326 62.100 -0.451 0.000 1.010 1330 T CB 1.205 69.959 68.868 -0.189 0.000 1.068 1330 T HN 0.198 nan 8.240 nan 0.000 0.481 1331 F N 1.026 120.988 119.950 0.019 0.000 2.532 1331 F HA 0.779 5.306 4.527 0.000 0.000 0.321 1331 F C 0.323 176.134 175.800 0.019 0.000 1.089 1331 F CA -1.198 56.815 58.000 0.021 0.000 0.926 1331 F CB 1.888 40.902 39.000 0.024 0.000 1.168 1331 F HN 0.416 nan 8.300 nan 0.000 0.459 1332 K N 0.362 120.885 120.400 0.206 0.000 2.480 1332 K HA 0.617 4.937 4.320 0.000 0.000 0.258 1332 K C -0.426 176.234 176.600 0.099 0.000 0.990 1332 K CA -0.766 55.593 56.287 0.120 0.000 0.857 1332 K CB 1.974 34.521 32.500 0.079 0.000 1.384 1332 K HN 0.736 nan 8.250 nan 0.000 0.446 1333 T N -2.910 111.686 114.554 0.071 0.000 2.910 1333 T HA 0.301 4.651 4.350 0.000 0.000 0.279 1333 T C 0.851 175.580 174.700 0.047 0.000 0.989 1333 T CA -0.407 61.725 62.100 0.054 0.000 0.968 1333 T CB 1.021 69.914 68.868 0.042 0.000 1.135 1333 T HN 0.494 nan 8.240 nan 0.000 0.562 1334 S N -1.169 114.556 115.700 0.042 0.000 2.593 1334 S HA 0.164 4.634 4.470 0.000 0.000 0.236 1334 S C 0.284 174.902 174.600 0.029 0.000 0.991 1334 S CA -0.395 57.827 58.200 0.037 0.000 0.963 1334 S CB -0.719 62.506 63.200 0.041 0.000 0.865 1334 S HN 0.826 nan 8.310 nan 0.000 0.488 1335 E N 0.962 121.179 120.200 0.028 0.000 2.257 1335 E HA -0.264 4.087 4.350 0.000 0.000 0.224 1335 E C 0.984 177.597 176.600 0.021 0.000 1.286 1335 E CA 0.617 57.031 56.400 0.023 0.000 0.716 1335 E CB -2.296 27.416 29.700 0.020 0.000 1.159 1335 E HN 1.198 nan 8.360 nan 0.000 0.367 1336 G N -0.816 107.999 108.800 0.024 0.000 2.176 1336 G HA2 -0.373 3.588 3.960 0.000 0.000 0.253 1336 G HA3 -0.373 3.588 3.960 0.000 0.000 0.253 1336 G C 0.641 175.556 174.900 0.025 0.000 0.979 1336 G CA 0.381 45.496 45.100 0.024 0.000 0.641 1336 G HN 0.299 nan 8.290 nan 0.000 0.530 1337 L N 0.955 122.193 121.223 0.025 0.000 1.988 1337 L HA 0.621 4.962 4.340 0.000 0.000 0.207 1337 L C 2.090 178.977 176.870 0.028 0.000 1.071 1337 L CA 3.021 57.873 54.840 0.021 0.000 0.744 1337 L CB -0.531 41.537 42.059 0.016 0.000 0.893 1337 L HN 1.006 nan 8.230 nan 0.000 0.433 1338 A N -0.839 122.005 122.820 0.041 0.000 3.165 1338 A HA 0.517 4.837 4.320 0.000 0.000 0.331 1338 A C -1.887 175.755 177.584 0.097 0.000 1.034 1338 A CA -0.851 51.228 52.037 0.071 0.000 0.906 1338 A CB -0.232 18.800 19.000 0.054 0.000 1.054 1338 A HN 0.275 nan 8.150 nan 0.000 0.484 1339 P HA -0.023 nan 4.420 nan 0.000 0.223 1339 P C 0.917 178.252 177.300 0.058 0.000 1.151 1339 P CA 1.148 64.284 63.100 0.059 0.000 0.787 1339 P CB 0.415 32.141 31.700 0.042 0.000 0.788 1340 S N -1.390 114.360 115.700 0.085 0.000 2.575 1340 S HA 0.149 4.619 4.470 0.000 0.000 0.237 1340 S C 0.168 174.713 174.600 -0.092 0.000 0.975 1340 S CA -0.289 57.912 58.200 0.002 0.000 0.960 1340 S CB -0.361 62.824 63.200 -0.025 0.000 0.822 1340 S HN 0.218 nan 8.310 nan 0.000 0.472 1341 H N -0.282 118.804 119.070 0.026 0.000 2.865 1341 H HA 0.441 4.997 4.556 0.000 0.000 0.372 1341 H C -1.003 174.346 175.328 0.034 0.000 1.173 1341 H CA -0.493 55.574 56.048 0.033 0.000 1.147 1341 H CB 2.022 31.799 29.762 0.024 0.000 1.805 1341 H HN 0.064 nan 8.280 nan 0.000 0.553 1342 V N 2.546 122.562 119.914 0.170 0.000 2.427 1342 V HA 0.296 4.416 4.120 0.000 0.000 0.286 1342 V C -0.883 175.278 176.094 0.113 0.000 1.034 1342 V CA -0.245 62.129 62.300 0.122 0.000 0.893 1342 V CB 1.419 33.304 31.823 0.104 0.000 0.982 1342 V HN 0.728 nan 8.190 nan 0.000 0.452 1343 Q N 4.909 124.757 119.800 0.080 0.000 2.353 1343 Q HA 0.825 5.165 4.340 0.000 0.000 0.268 1343 Q C -0.858 175.168 176.000 0.043 0.000 1.045 1343 Q CA -0.590 55.240 55.803 0.045 0.000 0.811 1343 Q CB 2.341 31.100 28.738 0.034 0.000 1.305 1343 Q HN 0.990 nan 8.270 nan 0.000 0.447 1344 A N 2.635 125.466 122.820 0.018 0.000 2.386 1344 A HA 0.819 5.139 4.320 0.000 0.000 0.311 1344 A C -1.040 176.531 177.584 -0.021 0.000 1.068 1344 A CA -0.693 51.353 52.037 0.015 0.000 0.743 1344 A CB 1.344 20.355 19.000 0.018 0.000 1.258 1344 A HN 0.724 nan 8.150 nan 0.000 0.429 1345 R N 0.499 120.987 120.500 -0.021 0.000 2.574 1345 R HA 0.718 5.059 4.340 0.000 0.000 0.288 1345 R C -0.926 175.329 176.300 -0.075 0.000 1.004 1345 R CA -0.467 55.583 56.100 -0.083 0.000 0.895 1345 R CB 2.476 32.792 30.300 0.026 0.000 1.191 1345 R HN 0.966 nan 8.270 nan 0.000 0.444 1346 A N 2.226 124.925 122.820 -0.201 0.000 2.475 1346 A HA 0.728 5.049 4.320 0.000 0.000 0.301 1346 A C -1.146 176.411 177.584 -0.045 0.000 1.059 1346 A CA -0.645 51.344 52.037 -0.080 0.000 0.710 1346 A CB 1.964 20.928 19.000 -0.059 0.000 1.288 1346 A HN 0.360 nan 8.150 nan 0.000 0.408 1347 V N 1.620 121.578 119.914 0.074 0.000 2.628 1347 V HA 0.688 4.808 4.120 0.000 0.000 0.306 1347 V C -0.092 176.044 176.094 0.069 0.000 1.045 1347 V CA -0.405 61.972 62.300 0.129 0.000 0.905 1347 V CB 1.626 33.545 31.823 0.160 0.000 0.997 1347 V HN 1.219 nan 8.190 nan 0.000 0.436 1348 V N 3.050 123.005 119.914 0.068 0.000 2.960 1348 V HA 0.880 5.000 4.120 0.000 0.000 0.315 1348 V C -1.172 174.952 176.094 0.049 0.000 1.087 1348 V CA -0.968 61.363 62.300 0.052 0.000 0.982 1348 V CB 1.990 33.845 31.823 0.053 0.000 1.039 1348 V HN 0.676 nan 8.190 nan 0.000 0.437 1349 L N 3.439 124.687 121.223 0.042 0.000 2.408 1349 L HA 0.912 5.252 4.340 0.000 0.000 0.268 1349 L C -1.345 175.549 176.870 0.040 0.000 0.986 1349 L CA -0.434 54.426 54.840 0.033 0.000 0.820 1349 L CB 1.633 43.707 42.059 0.025 0.000 1.303 1349 L HN 0.823 nan 8.230 nan 0.000 0.411 1350 L N 3.648 124.894 121.223 0.039 0.000 2.409 1350 L HA 0.695 5.035 4.340 0.000 0.000 0.262 1350 L C -0.774 176.122 176.870 0.043 0.000 0.992 1350 L CA -0.667 54.208 54.840 0.058 0.000 0.817 1350 L CB 1.942 44.066 42.059 0.108 0.000 1.350 1350 L HN 0.736 nan 8.230 nan 0.000 0.411 1351 D N 0.000 120.431 120.400 0.052 0.000 6.856 1351 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1351 D CA 0.000 54.025 54.000 0.042 0.000 0.868 1351 D CB 0.000 40.834 40.800 0.056 0.000 0.688 1351 D HN 0.000 nan 8.370 nan 0.000 0.683