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 1iv2_1_E DATA FIRST_RESID 1202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR 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 0.000 176.268 176.300 -0.053 0.000 0.893 1202 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 1202 R CB 0.000 30.167 30.300 -0.222 0.000 0.687 1203 I N 0.284 120.824 120.570 -0.050 0.000 2.846 1203 I HA 0.844 5.014 4.170 0.000 0.000 0.307 1203 I C -0.642 175.482 176.117 0.011 0.000 1.053 1203 I CA -0.415 60.882 61.300 -0.006 0.000 1.050 1203 I CB 2.350 40.350 38.000 -0.000 0.000 1.239 1203 I HN 0.718 nan 8.210 nan 0.000 0.439 1204 G N 3.719 112.552 108.800 0.056 0.000 2.659 1204 G HA2 0.512 4.473 3.960 0.000 0.000 0.296 1204 G HA3 0.512 4.473 3.960 0.000 0.000 0.296 1204 G C -2.501 172.495 174.900 0.161 0.000 1.369 1204 G CA -0.340 44.813 45.100 0.088 0.000 0.937 1204 G HN 0.471 nan 8.290 nan 0.000 0.485 1205 Y N 0.525 120.832 120.300 0.011 0.000 2.373 1205 Y HA 0.699 5.250 4.550 0.001 0.000 0.336 1205 Y C 0.104 176.016 175.900 0.020 0.000 0.979 1205 Y CA -0.683 57.425 58.100 0.014 0.000 1.080 1205 Y CB 2.108 40.571 38.460 0.005 0.000 1.190 1205 Y HN 0.851 nan 8.280 nan 0.000 0.446 1206 G N 4.262 112.717 108.800 -0.575 0.000 2.619 1206 G HA2 0.653 4.613 3.960 0.000 0.000 0.296 1206 G HA3 0.653 4.613 3.960 0.000 0.000 0.296 1206 G C -1.750 172.845 174.900 -0.509 0.000 1.334 1206 G CA -0.913 43.943 45.100 -0.406 0.000 0.934 1206 G HN 0.565 nan 8.290 nan 0.000 0.476 1207 E N -0.359 119.667 120.200 -0.290 0.000 2.367 1207 E HA 0.533 4.883 4.350 0.000 0.000 0.273 1207 E C -1.763 174.797 176.600 -0.068 0.000 0.903 1207 E CA -0.764 55.526 56.400 -0.184 0.000 0.764 1207 E CB 3.094 32.707 29.700 -0.144 0.000 1.252 1207 E HN 0.387 nan 8.360 nan 0.000 0.446 1208 D N 0.120 120.503 120.400 -0.029 0.000 2.609 1208 D HA 0.481 5.121 4.640 0.000 0.000 0.239 1208 D C -1.731 174.553 176.300 -0.027 0.000 1.229 1208 D CA -0.258 53.742 54.000 0.001 0.000 0.808 1208 D CB 2.023 42.895 40.800 0.119 0.000 1.448 1208 D HN 0.400 nan 8.370 nan 0.000 0.433 1209 S N 1.112 116.735 115.700 -0.128 0.000 2.570 1209 S HA 0.686 5.157 4.470 0.000 0.000 0.270 1209 S C -1.633 172.768 174.600 -0.332 0.000 1.149 1209 S CA -0.755 57.394 58.200 -0.085 0.000 0.837 1209 S CB 1.860 65.045 63.200 -0.025 0.000 1.124 1209 S HN 0.470 nan 8.310 nan 0.000 0.465 1210 H N 0.318 119.475 119.070 0.144 0.000 2.996 1210 H HA 0.463 5.019 4.556 0.000 0.000 0.368 1210 H C -0.542 174.804 175.328 0.031 0.000 1.185 1210 H CA -0.645 55.463 56.048 0.100 0.000 1.160 1210 H CB 2.015 31.805 29.762 0.047 0.000 1.820 1210 H HN 0.744 nan 8.280 nan 0.000 0.547 1211 R N 1.742 122.242 120.500 -0.001 0.000 2.590 1211 R HA 0.261 4.601 4.340 0.000 0.000 0.274 1211 R C -0.548 175.655 176.300 -0.161 0.000 1.061 1211 R CA -0.265 55.606 56.100 -0.383 0.000 1.081 1211 R CB 0.432 30.566 30.300 -0.277 0.000 0.984 1211 R HN 0.401 nan 8.270 nan 0.000 0.448 1212 L N 3.406 124.508 121.223 -0.201 0.000 2.296 1212 L HA 0.405 4.745 4.340 0.000 0.000 0.286 1212 L C -0.340 176.479 176.870 -0.086 0.000 1.023 1212 L CA -0.333 54.447 54.840 -0.100 0.000 0.812 1212 L CB 1.762 43.777 42.059 -0.074 0.000 1.223 1212 L HN 0.648 nan 8.230 nan 0.000 0.421 1213 E N 1.659 121.825 120.200 -0.057 0.000 2.248 1213 E HA 0.233 4.583 4.350 0.000 0.000 0.267 1213 E C -1.000 175.578 176.600 -0.036 0.000 0.877 1213 E CA -0.819 55.556 56.400 -0.042 0.000 0.759 1213 E CB 2.211 31.893 29.700 -0.029 0.000 1.182 1213 E HN 0.422 nan 8.360 nan 0.000 0.418 1214 E N 1.220 121.402 120.200 -0.030 0.000 2.502 1214 E HA 0.116 4.466 4.350 0.000 0.000 0.261 1214 E C 0.620 177.202 176.600 -0.029 0.000 0.974 1214 E CA 1.810 58.193 56.400 -0.029 0.000 0.936 1214 E CB 0.303 29.990 29.700 -0.021 0.000 0.926 1214 E HN 0.720 nan 8.360 nan 0.000 0.459 1215 G N 3.743 112.522 108.800 -0.035 0.000 2.176 1215 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 1215 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 1215 G C -0.206 174.672 174.900 -0.037 0.000 1.024 1215 G CA 0.171 45.251 45.100 -0.034 0.000 0.755 1215 G HN 0.358 nan 8.290 nan 0.000 0.507 1216 R N -0.095 120.377 120.500 -0.046 0.000 2.664 1216 R HA 0.549 4.889 4.340 0.000 0.000 0.286 1216 R C -2.514 173.734 176.300 -0.086 0.000 0.967 1216 R CA -2.228 53.843 56.100 -0.048 0.000 0.933 1216 R CB 1.249 31.528 30.300 -0.035 0.000 1.146 1216 R HN 0.122 nan 8.270 nan 0.000 0.468 1217 P HA 0.107 nan 4.420 nan 0.000 0.271 1217 P C -0.617 176.536 177.300 -0.245 0.000 1.218 1217 P CA -0.498 62.468 63.100 -0.222 0.000 0.780 1217 P CB 0.639 32.176 31.700 -0.271 0.000 0.901 1218 L N 4.415 125.439 121.223 -0.331 0.000 2.298 1218 L HA 0.428 4.769 4.340 0.000 0.000 0.284 1218 L C -1.356 175.296 176.870 -0.363 0.000 1.013 1218 L CA -0.701 53.986 54.840 -0.255 0.000 0.824 1218 L CB 0.182 42.130 42.059 -0.184 0.000 1.221 1218 L HN 0.178 nan 8.230 nan 0.000 0.418 1219 Y N 5.718 125.953 120.300 -0.110 0.000 2.331 1219 Y HA 0.691 5.241 4.550 0.000 0.000 0.338 1219 Y C -0.513 175.318 175.900 -0.114 0.000 0.992 1219 Y CA -0.433 57.598 58.100 -0.114 0.000 1.121 1219 Y CB 1.575 39.965 38.460 -0.117 0.000 1.184 1219 Y HN 0.443 nan 8.280 nan 0.000 0.469 1220 L N 2.525 123.779 121.223 0.052 0.000 2.464 1220 L HA 0.330 4.670 4.340 0.000 0.000 0.266 1220 L C -0.324 176.561 176.870 0.025 0.000 0.965 1220 L CA -0.924 53.924 54.840 0.013 0.000 0.833 1220 L CB 2.020 44.066 42.059 -0.020 0.000 1.296 1220 L HN 0.884 nan 8.230 nan 0.000 0.405 1221 C N 2.495 121.807 119.300 0.020 0.000 4.274 1221 C HA -0.145 4.315 4.460 0.000 0.000 0.297 1221 C C 1.544 176.542 174.990 0.014 0.000 1.446 1221 C CA 0.707 59.739 59.018 0.023 0.000 2.016 1221 C CB -2.550 25.221 27.740 0.051 0.000 1.273 1221 C HN 1.391 nan 8.230 nan 0.000 0.782 1222 G N -1.421 107.383 108.800 0.007 0.000 2.199 1222 G HA2 -0.259 3.702 3.960 0.000 0.000 0.254 1222 G HA3 -0.259 3.702 3.960 0.000 0.000 0.254 1222 G C -0.116 174.831 174.900 0.078 0.000 0.982 1222 G CA 0.361 45.459 45.100 -0.004 0.000 0.632 1222 G HN 0.792 nan 8.290 nan 0.000 0.529 1223 L N 0.778 122.060 121.223 0.100 0.000 2.322 1223 L HA 0.592 4.932 4.340 0.000 0.000 0.279 1223 L C 0.894 177.805 176.870 0.069 0.000 1.036 1223 L CA -1.069 53.817 54.840 0.077 0.000 0.807 1223 L CB 1.748 43.803 42.059 -0.007 0.000 1.226 1223 L HN 0.019 nan 8.230 nan 0.000 0.433 1224 L N 4.295 125.508 121.223 -0.016 0.000 2.433 1224 L HA 0.203 4.543 4.340 0.000 0.000 0.275 1224 L C -0.466 176.225 176.870 -0.298 0.000 1.128 1224 L CA -0.218 54.429 54.840 -0.321 0.000 0.875 1224 L CB 0.545 42.433 42.059 -0.285 0.000 1.171 1224 L HN 0.436 nan 8.230 nan 0.000 0.463 1225 I N 7.290 127.650 120.570 -0.350 0.000 2.297 1225 I HA 0.278 4.448 4.170 0.000 0.000 0.291 1225 I C -1.922 174.014 176.117 -0.302 0.000 1.033 1225 I CA -2.767 58.294 61.300 -0.398 0.000 1.253 1225 I CB 0.839 38.629 38.000 -0.351 0.000 1.396 1225 I HN 0.307 nan 8.210 nan 0.000 0.476 1226 P HA 0.086 nan 4.420 nan 0.000 0.261 1226 P C -0.209 177.026 177.300 -0.108 0.000 1.183 1226 P CA 0.407 63.426 63.100 -0.135 0.000 0.761 1226 P CB 0.659 32.327 31.700 -0.053 0.000 0.785 1227 S N 3.190 118.829 115.700 -0.100 0.000 2.543 1227 S HA 0.438 4.908 4.470 0.000 0.000 0.274 1227 S C -1.994 172.565 174.600 -0.068 0.000 1.149 1227 S CA -1.040 57.110 58.200 -0.083 0.000 0.866 1227 S CB 0.964 64.099 63.200 -0.109 0.000 1.111 1227 S HN 0.214 nan 8.310 nan 0.000 0.457 1228 P HA 0.049 nan 4.420 nan 0.000 0.220 1228 P C 0.334 177.606 177.300 -0.046 0.000 1.148 1228 P CA 0.950 64.026 63.100 -0.041 0.000 0.803 1228 P CB -0.235 31.447 31.700 -0.031 0.000 0.782 1229 V N -4.477 115.405 119.914 -0.054 0.000 3.007 1229 V HA 0.954 5.075 4.120 0.000 0.000 0.311 1229 V C -0.354 175.698 176.094 -0.071 0.000 1.120 1229 V CA -0.633 61.634 62.300 -0.055 0.000 0.980 1229 V CB 1.701 33.497 31.823 -0.046 0.000 1.033 1229 V HN 0.144 nan 8.190 nan 0.000 0.429 1230 G N 0.365 109.125 108.800 -0.068 0.000 2.680 1230 G HA2 0.807 4.767 3.960 0.000 0.000 0.290 1230 G HA3 0.807 4.767 3.960 0.000 0.000 0.290 1230 G C -0.569 174.300 174.900 -0.053 0.000 1.355 1230 G CA -0.487 44.566 45.100 -0.078 0.000 0.903 1230 G HN 1.577 nan 8.290 nan 0.000 0.474 1231 A N -0.140 122.651 122.820 -0.048 0.000 2.488 1231 A HA 0.500 4.820 4.320 0.000 0.000 0.249 1231 A C -0.024 177.546 177.584 -0.023 0.000 1.083 1231 A CA -0.188 51.828 52.037 -0.036 0.000 0.768 1231 A CB 0.478 19.423 19.000 -0.092 0.000 1.017 1231 A HN 1.358 nan 8.150 nan 0.000 0.496 1232 L N 3.260 124.483 121.223 -0.001 0.000 2.261 1232 L HA 0.681 5.021 4.340 0.000 0.000 0.289 1232 L C 0.078 176.982 176.870 0.056 0.000 1.059 1232 L CA 0.867 55.720 54.840 0.021 0.000 0.816 1232 L CB 0.338 42.404 42.059 0.013 0.000 1.191 1232 L HN 1.070 nan 8.230 nan 0.000 0.431 1233 A N 2.959 125.810 122.820 0.053 0.000 2.566 1233 A HA 0.442 4.762 4.320 0.000 0.000 0.290 1233 A C -0.162 177.510 177.584 0.147 0.000 1.071 1233 A CA -0.553 51.529 52.037 0.076 0.000 0.658 1233 A CB 0.454 19.409 19.000 -0.075 0.000 1.285 1233 A HN 0.695 nan 8.150 nan 0.000 0.427 1234 H N 0.858 119.971 119.070 0.072 0.000 2.276 1234 H HA 0.009 4.565 4.556 0.001 0.000 0.301 1234 H C 2.069 177.438 175.328 0.069 0.000 1.073 1234 H CA 1.830 57.920 56.048 0.069 0.000 1.311 1234 H CB -0.554 29.256 29.762 0.081 0.000 1.379 1234 H HN 0.813 nan 8.280 nan 0.000 0.494 1235 S N 1.253 117.096 115.700 0.238 0.000 2.634 1235 S HA -0.048 4.422 4.470 0.000 0.000 0.254 1235 S C 1.244 175.890 174.600 0.077 0.000 1.299 1235 S CA -0.011 58.300 58.200 0.186 0.000 0.974 1235 S CB 0.576 63.947 63.200 0.285 0.000 1.001 1235 S HN 0.454 nan 8.310 nan 0.000 0.584 1236 D N -1.128 119.291 120.400 0.031 0.000 2.350 1236 D HA 0.107 4.748 4.640 0.000 0.000 0.216 1236 D C 1.381 177.638 176.300 -0.071 0.000 0.968 1236 D CA 0.873 54.852 54.000 -0.035 0.000 0.894 1236 D CB -1.217 39.446 40.800 -0.229 0.000 0.909 1236 D HN 1.266 nan 8.370 nan 0.000 0.520 1237 G N 0.360 109.027 108.800 -0.222 0.000 2.160 1237 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 1237 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 1237 G C -0.236 174.404 174.900 -0.433 0.000 1.008 1237 G CA 0.157 44.894 45.100 -0.604 0.000 0.724 1237 G HN 0.554 nan 8.290 nan 0.000 0.514 1238 D N 0.609 120.750 120.400 -0.432 0.000 2.383 1238 D HA 0.558 5.199 4.640 0.000 0.000 0.245 1238 D C 1.573 177.638 176.300 -0.391 0.000 1.263 1238 D CA 0.504 54.317 54.000 -0.311 0.000 0.936 1238 D CB 0.519 41.177 40.800 -0.236 0.000 1.053 1238 D HN 0.366 nan 8.370 nan 0.000 0.507 1239 A N 4.018 126.779 122.820 -0.098 0.000 1.933 1239 A HA -0.085 4.235 4.320 0.000 0.000 0.218 1239 A C 2.137 179.729 177.584 0.014 0.000 1.175 1239 A CA 1.695 53.757 52.037 0.041 0.000 0.628 1239 A CB -0.357 18.714 19.000 0.118 0.000 0.814 1239 A HN 0.606 nan 8.150 nan 0.000 0.444 1240 A N -0.487 122.333 122.820 -0.001 0.000 1.858 1240 A HA -0.141 4.180 4.320 0.000 0.000 0.216 1240 A C 2.228 179.824 177.584 0.021 0.000 1.190 1240 A CA 1.929 53.980 52.037 0.023 0.000 0.617 1240 A CB -0.517 18.505 19.000 0.036 0.000 0.827 1240 A HN 0.460 nan 8.150 nan 0.000 0.443 1241 M N -1.022 118.568 119.600 -0.018 0.000 2.229 1241 M HA -0.123 4.358 4.480 0.000 0.000 0.264 1241 M C 1.953 178.346 176.300 0.155 0.000 1.063 1241 M CA 1.451 56.767 55.300 0.027 0.000 1.114 1241 M CB -1.230 31.363 32.600 -0.011 0.000 1.387 1241 M HN 0.627 nan 8.290 nan 0.000 0.420 1242 H N -0.179 118.926 119.070 0.059 0.000 2.326 1242 H HA -0.031 4.526 4.556 0.000 0.000 0.301 1242 H C 2.238 177.584 175.328 0.030 0.000 1.081 1242 H CA 0.983 57.073 56.048 0.070 0.000 1.334 1242 H CB 0.131 29.962 29.762 0.114 0.000 1.385 1242 H HN 0.429 nan 8.280 nan 0.000 0.504 1243 A N 1.093 123.997 122.820 0.140 0.000 1.902 1243 A HA -0.129 4.191 4.320 0.000 0.000 0.217 1243 A C 2.361 179.950 177.584 0.009 0.000 1.181 1243 A CA 1.119 53.172 52.037 0.027 0.000 0.623 1243 A CB -0.708 18.283 19.000 -0.015 0.000 0.818 1243 A HN 0.258 nan 8.150 nan 0.000 0.443 1244 L N -0.792 120.453 121.223 0.038 0.000 2.093 1244 L HA -0.140 4.201 4.340 0.000 0.000 0.208 1244 L C 2.756 179.656 176.870 0.050 0.000 1.085 1244 L CA 1.662 56.523 54.840 0.036 0.000 0.755 1244 L CB -0.763 41.319 42.059 0.039 0.000 0.904 1244 L HN 0.336 nan 8.230 nan 0.000 0.435 1245 T N -1.221 113.378 114.554 0.075 0.000 2.746 1245 T HA -0.177 4.174 4.350 0.000 0.000 0.267 1245 T C 1.477 176.221 174.700 0.074 0.000 1.039 1245 T CA 1.397 63.547 62.100 0.084 0.000 1.142 1245 T CB -0.204 68.727 68.868 0.106 0.000 0.866 1245 T HN 0.258 nan 8.240 nan 0.000 0.444 1246 D N 1.096 121.526 120.400 0.050 0.000 2.117 1246 D HA 0.033 4.673 4.640 0.000 0.000 0.198 1246 D C 2.325 178.635 176.300 0.016 0.000 0.982 1246 D CA 1.107 55.119 54.000 0.020 0.000 0.828 1246 D CB -0.389 40.405 40.800 -0.011 0.000 0.967 1246 D HN 0.376 nan 8.370 nan 0.000 0.464 1247 A N 0.369 123.191 122.820 0.004 0.000 1.933 1247 A HA -0.111 4.210 4.320 0.000 0.000 0.218 1247 A C 2.386 180.005 177.584 0.058 0.000 1.175 1247 A CA 0.818 52.865 52.037 0.016 0.000 0.628 1247 A CB -0.693 18.306 19.000 -0.001 0.000 0.814 1247 A HN 0.221 nan 8.150 nan 0.000 0.444 1248 L N -0.601 120.663 121.223 0.069 0.000 2.017 1248 L HA -0.195 4.145 4.340 0.000 0.000 0.208 1248 L C 2.594 179.538 176.870 0.123 0.000 1.073 1248 L CA 1.210 56.110 54.840 0.100 0.000 0.745 1248 L CB -0.529 41.583 42.059 0.088 0.000 0.894 1248 L HN 0.391 nan 8.230 nan 0.000 0.432 1249 L N -1.234 120.043 121.223 0.090 0.000 2.012 1249 L HA -0.241 4.099 4.340 0.000 0.000 0.210 1249 L C 2.798 179.722 176.870 0.089 0.000 1.073 1249 L CA 1.446 56.334 54.840 0.079 0.000 0.748 1249 L CB -0.656 41.424 42.059 0.035 0.000 0.891 1249 L HN 0.238 nan 8.230 nan 0.000 0.431 1250 S N -0.310 115.429 115.700 0.066 0.000 2.399 1250 S HA -0.150 4.320 4.470 0.000 0.000 0.231 1250 S C 2.084 176.717 174.600 0.056 0.000 1.022 1250 S CA 1.065 59.297 58.200 0.055 0.000 0.983 1250 S CB -0.112 63.117 63.200 0.048 0.000 0.803 1250 S HN 0.442 nan 8.310 nan 0.000 0.480 1251 A N -0.718 122.146 122.820 0.074 0.000 2.076 1251 A HA -0.018 4.302 4.320 0.000 0.000 0.220 1251 A C 1.338 178.854 177.584 -0.113 0.000 1.160 1251 A CA 1.250 53.292 52.037 0.009 0.000 0.653 1251 A CB -0.535 18.507 19.000 0.069 0.000 0.801 1251 A HN 0.718 nan 8.150 nan 0.000 0.455 1252 Y N -1.429 118.878 120.300 0.012 0.000 2.660 1252 Y HA 0.390 4.941 4.550 0.000 0.000 0.254 1252 Y C 1.547 177.447 175.900 -0.000 0.000 1.176 1252 Y CA -0.042 58.062 58.100 0.006 0.000 1.195 1252 Y CB 0.368 38.832 38.460 0.006 0.000 1.190 1252 Y HN 0.383 nan 8.280 nan 0.000 0.535 1253 G N 0.829 109.683 108.800 0.090 0.000 2.203 1253 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 1253 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 1253 G C 0.896 175.824 174.900 0.046 0.000 1.012 1253 G CA 0.807 45.938 45.100 0.052 0.000 0.749 1253 G HN 0.490 nan 8.290 nan 0.000 0.512 1254 L N -0.598 120.658 121.223 0.056 0.000 2.478 1254 L HA 0.382 4.722 4.340 0.000 0.000 0.223 1254 L C 1.922 178.772 176.870 -0.033 0.000 1.140 1254 L CA 0.996 55.843 54.840 0.012 0.000 0.842 1254 L CB -0.502 41.559 42.059 0.004 0.000 0.953 1254 L HN 1.038 nan 8.230 nan 0.000 0.452 1255 G N 0.396 109.179 108.800 -0.028 0.000 2.250 1255 G HA2 -0.075 3.885 3.960 0.000 0.000 0.196 1255 G HA3 -0.075 3.885 3.960 0.000 0.000 0.196 1255 G C -1.799 173.068 174.900 -0.055 0.000 1.308 1255 G CA -0.131 44.936 45.100 -0.055 0.000 1.207 1255 G HN 0.320 nan 8.290 nan 0.000 0.505 1256 D N -1.544 118.804 120.400 -0.086 0.000 2.664 1256 D HA 0.557 5.198 4.640 0.000 0.000 0.292 1256 D C 1.596 177.830 176.300 -0.109 0.000 1.214 1256 D CA -0.130 53.828 54.000 -0.070 0.000 0.932 1256 D CB 0.210 40.978 40.800 -0.054 0.000 1.420 1256 D HN 1.157 nan 8.370 nan 0.000 0.471 1257 I N -2.276 118.253 120.570 -0.067 0.000 2.394 1257 I HA 0.106 4.277 4.170 0.000 0.000 0.251 1257 I C 1.919 177.952 176.117 -0.140 0.000 1.136 1257 I CA 1.370 62.648 61.300 -0.037 0.000 1.425 1257 I CB -0.712 37.229 38.000 -0.099 0.000 1.079 1257 I HN 0.448 nan 8.210 nan 0.000 0.425 1258 G N 1.766 110.486 108.800 -0.133 0.000 2.422 1258 G HA2 -0.184 3.777 3.960 0.000 0.000 0.218 1258 G HA3 -0.184 3.777 3.960 0.000 0.000 0.218 1258 G C 1.615 176.437 174.900 -0.131 0.000 1.140 1258 G CA 0.844 45.872 45.100 -0.119 0.000 0.775 1258 G HN 0.381 nan 8.290 nan 0.000 0.545 1259 L N 0.186 121.317 121.223 -0.154 0.000 2.068 1259 L HA 0.248 4.588 4.340 0.000 0.000 0.204 1259 L C 2.480 179.191 176.870 -0.265 0.000 1.076 1259 L CA 1.317 56.060 54.840 -0.162 0.000 0.753 1259 L CB -0.249 41.729 42.059 -0.135 0.000 0.910 1259 L HN 0.126 nan 8.230 nan 0.000 0.439 1260 L N -1.641 119.295 121.223 -0.477 0.000 2.418 1260 L HA 0.025 4.366 4.340 0.000 0.000 0.218 1260 L C 0.211 176.381 176.870 -1.168 0.000 1.125 1260 L CA 0.422 54.748 54.840 -0.857 0.000 0.835 1260 L CB -0.144 41.132 42.059 -1.305 0.000 0.953 1260 L HN 0.194 nan 8.230 nan 0.000 0.454 1261 F N 0.414 120.085 119.950 -0.466 0.000 2.577 1261 F HA 0.354 4.881 4.527 0.000 0.000 0.342 1261 F C -2.164 173.460 175.800 -0.294 0.000 1.479 1261 F CA -2.479 55.120 58.000 -0.668 0.000 1.110 1261 F CB -0.119 38.084 39.000 -1.328 0.000 1.306 1261 F HN -0.120 nan 8.300 nan 0.000 0.554 1262 P HA 0.133 nan 4.420 nan 0.000 0.274 1262 P C 0.283 177.681 177.300 0.164 0.000 1.237 1262 P CA -0.140 63.006 63.100 0.076 0.000 0.793 1262 P CB 1.324 33.059 31.700 0.058 0.000 0.977 1263 D N -0.688 119.795 120.400 0.139 0.000 2.349 1263 D HA -0.100 4.541 4.640 0.000 0.000 0.224 1263 D C 1.150 177.513 176.300 0.105 0.000 1.029 1263 D CA 0.668 54.758 54.000 0.150 0.000 0.879 1263 D CB -1.111 39.771 40.800 0.138 0.000 0.906 1263 D HN 0.363 nan 8.370 nan 0.000 0.528 1264 T N -2.699 111.910 114.554 0.092 0.000 2.881 1264 T HA -0.166 4.185 4.350 0.000 0.000 0.270 1264 T C 0.776 175.511 174.700 0.058 0.000 1.068 1264 T CA 0.646 62.784 62.100 0.062 0.000 1.131 1264 T CB -0.248 68.651 68.868 0.051 0.000 0.871 1264 T HN 0.038 nan 8.240 nan 0.000 0.479 1265 D N 2.409 122.867 120.400 0.096 0.000 2.295 1265 D HA 0.240 4.880 4.640 0.000 0.000 0.248 1265 D C -1.848 174.451 176.300 -0.001 0.000 1.154 1265 D CA -2.643 51.388 54.000 0.051 0.000 0.857 1265 D CB 1.903 42.781 40.800 0.131 0.000 1.117 1265 D HN -0.032 nan 8.370 nan 0.000 0.468 1266 P HA -0.078 nan 4.420 nan 0.000 0.218 1266 P C 1.289 178.505 177.300 -0.141 0.000 1.148 1266 P CA 0.892 63.950 63.100 -0.070 0.000 0.822 1266 P CB 0.319 31.971 31.700 -0.080 0.000 0.784 1267 R N -1.804 118.488 120.500 -0.347 0.000 2.105 1267 R HA -0.116 4.224 4.340 0.000 0.000 0.239 1267 R C 1.689 177.761 176.300 -0.379 0.000 1.135 1267 R CA 1.689 57.404 56.100 -0.643 0.000 0.967 1267 R CB -0.425 29.018 30.300 -1.429 0.000 0.861 1267 R HN 0.355 nan 8.270 nan 0.000 0.442 1268 W N -0.725 120.688 121.300 0.188 0.000 2.993 1268 W HA 0.230 4.890 4.660 0.000 0.000 0.290 1268 W C 0.548 177.233 176.519 0.277 0.000 1.203 1268 W CA -1.067 56.471 57.345 0.322 0.000 1.582 1268 W CB 0.369 30.009 29.460 0.300 0.000 1.033 1268 W HN -0.149 nan 8.180 nan 0.000 0.594 1269 R N 1.310 121.995 120.500 0.307 0.000 2.489 1269 R HA 0.294 4.635 4.340 0.000 0.000 0.287 1269 R C 1.304 177.714 176.300 0.183 0.000 1.053 1269 R CA 1.269 57.502 56.100 0.221 0.000 1.036 1269 R CB 0.332 30.704 30.300 0.120 0.000 0.966 1269 R HN 0.222 nan 8.270 nan 0.000 0.432 1270 G N 2.564 111.471 108.800 0.177 0.000 2.166 1270 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 1270 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 1270 G C -0.242 174.709 174.900 0.086 0.000 0.986 1270 G CA 0.427 45.594 45.100 0.112 0.000 0.683 1270 G HN 0.629 nan 8.290 nan 0.000 0.527 1271 E N 0.224 120.513 120.200 0.148 0.000 2.349 1271 E HA 0.358 4.708 4.350 0.000 0.000 0.265 1271 E C 0.912 177.371 176.600 -0.236 0.000 1.064 1271 E CA -0.606 55.776 56.400 -0.030 0.000 0.886 1271 E CB 0.687 30.399 29.700 0.021 0.000 1.036 1271 E HN 0.242 nan 8.360 nan 0.000 0.413 1272 R N 0.794 121.101 120.500 -0.322 0.000 2.641 1272 R HA 0.106 4.446 4.340 0.000 0.000 0.269 1272 R C 1.239 177.165 176.300 -0.623 0.000 1.074 1272 R CA -0.024 55.842 56.100 -0.390 0.000 1.133 1272 R CB 0.540 30.636 30.300 -0.341 0.000 1.029 1272 R HN 0.497 nan 8.270 nan 0.000 0.488 1273 S N 1.776 117.202 115.700 -0.455 0.000 2.400 1273 S HA -0.216 4.255 4.470 0.000 0.000 0.232 1273 S C 1.595 175.946 174.600 -0.415 0.000 1.025 1273 S CA 1.863 59.830 58.200 -0.389 0.000 0.993 1273 S CB -0.099 63.067 63.200 -0.057 0.000 0.808 1273 S HN 0.710 nan 8.310 nan 0.000 0.478 1274 E N 1.154 121.158 120.200 -0.326 0.000 2.209 1274 E HA -0.132 4.219 4.350 0.000 0.000 0.196 1274 E C 1.716 178.156 176.600 -0.268 0.000 0.993 1274 E CA 1.251 57.514 56.400 -0.230 0.000 0.819 1274 E CB -0.405 29.194 29.700 -0.169 0.000 0.745 1274 E HN 0.309 nan 8.360 nan 0.000 0.477 1275 V N 0.698 120.361 119.914 -0.419 0.000 2.287 1275 V HA -0.263 3.857 4.120 0.000 0.000 0.248 1275 V C 2.101 177.975 176.094 -0.366 0.000 1.053 1275 V CA 2.010 64.100 62.300 -0.351 0.000 1.027 1275 V CB -0.700 30.880 31.823 -0.404 0.000 0.646 1275 V HN 0.282 nan 8.190 nan 0.000 0.447 1276 F N -0.480 119.167 119.950 -0.506 0.000 2.146 1276 F HA -0.074 4.453 4.527 0.000 0.000 0.298 1276 F C 2.080 177.546 175.800 -0.556 0.000 1.096 1276 F CA 0.954 58.303 58.000 -1.086 0.000 1.275 1276 F CB -1.382 36.844 39.000 -1.289 0.000 1.008 1276 F HN 0.098 nan 8.300 nan 0.000 0.480 1277 L N 0.403 121.545 121.223 -0.136 0.000 2.012 1277 L HA -0.156 4.184 4.340 0.000 0.000 0.210 1277 L C 2.592 179.448 176.870 -0.024 0.000 1.073 1277 L CA 1.775 56.590 54.840 -0.041 0.000 0.748 1277 L CB -0.459 41.582 42.059 -0.030 0.000 0.891 1277 L HN -0.081 nan 8.230 nan 0.000 0.431 1278 R N -0.354 120.119 120.500 -0.045 0.000 2.152 1278 R HA -0.179 4.162 4.340 0.000 0.000 0.232 1278 R C 2.171 178.494 176.300 0.039 0.000 1.117 1278 R CA 1.339 57.438 56.100 -0.001 0.000 0.981 1278 R CB -0.428 29.868 30.300 -0.006 0.000 0.870 1278 R HN 0.504 nan 8.270 nan 0.000 0.451 1279 E N 0.764 120.993 120.200 0.048 0.000 2.076 1279 E HA -0.030 4.320 4.350 0.000 0.000 0.190 1279 E C 1.778 178.462 176.600 0.139 0.000 0.979 1279 E CA 1.342 57.823 56.400 0.135 0.000 0.807 1279 E CB -0.171 29.637 29.700 0.180 0.000 0.761 1279 E HN 0.205 nan 8.360 nan 0.000 0.454 1280 A N 0.996 123.905 122.820 0.147 0.000 1.892 1280 A HA -0.212 4.108 4.320 0.000 0.000 0.218 1280 A C 2.190 179.810 177.584 0.060 0.000 1.188 1280 A CA 2.394 54.504 52.037 0.122 0.000 0.631 1280 A CB -0.711 18.361 19.000 0.120 0.000 0.822 1280 A HN 0.481 nan 8.150 nan 0.000 0.447 1281 M N -1.786 117.842 119.600 0.048 0.000 2.495 1281 M HA 0.242 4.723 4.480 0.000 0.000 0.237 1281 M C 1.771 178.081 176.300 0.016 0.000 1.131 1281 M CA 0.607 55.921 55.300 0.023 0.000 1.032 1281 M CB -0.074 32.543 32.600 0.029 0.000 1.513 1281 M HN 0.348 nan 8.290 nan 0.000 0.488 1282 R N 2.015 122.534 120.500 0.031 0.000 2.073 1282 R HA -0.065 4.275 4.340 0.000 0.000 0.234 1282 R C 1.900 178.196 176.300 -0.007 0.000 1.134 1282 R CA 1.573 57.688 56.100 0.026 0.000 0.952 1282 R CB -0.241 30.097 30.300 0.063 0.000 0.850 1282 R HN 0.445 nan 8.270 nan 0.000 0.433 1283 L N 0.517 121.735 121.223 -0.009 0.000 2.046 1283 L HA -0.144 4.197 4.340 0.000 0.000 0.208 1283 L C 2.529 179.295 176.870 -0.174 0.000 1.077 1283 L CA 1.219 56.022 54.840 -0.062 0.000 0.747 1283 L CB -0.493 41.539 42.059 -0.044 0.000 0.896 1283 L HN 0.223 nan 8.230 nan 0.000 0.432 1284 V N -3.331 116.464 119.914 -0.197 0.000 2.488 1284 V HA -0.129 3.991 4.120 0.000 0.000 0.246 1284 V C 2.030 177.928 176.094 -0.327 0.000 1.046 1284 V CA 1.152 63.184 62.300 -0.446 0.000 1.053 1284 V CB -0.591 31.079 31.823 -0.255 0.000 0.679 1284 V HN 0.381 nan 8.190 nan 0.000 0.458 1285 E N 1.443 121.562 120.200 -0.135 0.000 2.085 1285 E HA -0.137 4.214 4.350 0.000 0.000 0.194 1285 E C 2.336 178.889 176.600 -0.078 0.000 0.994 1285 E CA 1.479 57.836 56.400 -0.071 0.000 0.801 1285 E CB -0.443 29.243 29.700 -0.025 0.000 0.743 1285 E HN 0.719 nan 8.360 nan 0.000 0.453 1286 A N 0.857 123.626 122.820 -0.086 0.000 2.131 1286 A HA -0.151 4.170 4.320 0.000 0.000 0.220 1286 A C 1.837 179.366 177.584 -0.091 0.000 1.158 1286 A CA 1.117 53.114 52.037 -0.068 0.000 0.665 1286 A CB -0.226 18.743 19.000 -0.051 0.000 0.795 1286 A HN 0.042 nan 8.150 nan 0.000 0.460 1287 R N -1.782 118.612 120.500 -0.175 0.000 2.359 1287 R HA 0.293 4.633 4.340 0.000 0.000 0.231 1287 R C 1.225 177.490 176.300 -0.057 0.000 0.913 1287 R CA 0.672 56.669 56.100 -0.171 0.000 1.075 1287 R CB 0.165 30.210 30.300 -0.425 0.000 1.087 1287 R HN 0.619 nan 8.270 nan 0.000 0.515 1288 G N -0.267 108.513 108.800 -0.033 0.000 2.194 1288 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 1288 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 1288 G C 0.292 175.236 174.900 0.073 0.000 0.987 1288 G CA -0.139 44.981 45.100 0.034 0.000 0.635 1288 G HN 0.484 nan 8.290 nan 0.000 0.520 1289 A N -0.147 122.719 122.820 0.075 0.000 2.445 1289 A HA 0.641 4.961 4.320 0.000 0.000 0.242 1289 A C 0.312 177.949 177.584 0.088 0.000 1.075 1289 A CA 0.810 52.947 52.037 0.167 0.000 0.777 1289 A CB 0.308 19.449 19.000 0.235 0.000 1.013 1289 A HN 0.473 nan 8.150 nan 0.000 0.493 1290 K N 1.544 122.001 120.400 0.095 0.000 2.535 1290 K HA 0.407 4.727 4.320 0.000 0.000 0.253 1290 K C -0.828 175.813 176.600 0.068 0.000 0.953 1290 K CA -0.472 55.853 56.287 0.063 0.000 0.863 1290 K CB 1.659 34.187 32.500 0.047 0.000 1.111 1290 K HN 0.556 nan 8.250 nan 0.000 0.431 1291 L N 3.793 125.054 121.223 0.062 0.000 2.490 1291 L HA 0.075 4.415 4.340 0.000 0.000 0.274 1291 L C 0.131 177.027 176.870 0.044 0.000 1.201 1291 L CA 0.331 55.206 54.840 0.059 0.000 0.869 1291 L CB 0.458 42.549 42.059 0.053 0.000 1.123 1291 L HN 0.789 nan 8.230 nan 0.000 0.484 1292 L N 3.053 124.300 121.223 0.041 0.000 2.600 1292 L HA 0.421 4.762 4.340 0.000 0.000 0.213 1292 L C 0.185 177.070 176.870 0.026 0.000 1.045 1292 L CA 0.808 55.666 54.840 0.031 0.000 0.863 1292 L CB -0.070 42.005 42.059 0.028 0.000 1.189 1292 L HN 0.863 nan 8.230 nan 0.000 0.484 1293 Q N -0.565 119.252 119.800 0.029 0.000 2.472 1293 Q HA 0.676 5.016 4.340 0.000 0.000 0.281 1293 Q C -1.988 174.030 176.000 0.030 0.000 0.997 1293 Q CA -0.341 55.477 55.803 0.025 0.000 0.828 1293 Q CB 2.187 30.937 28.738 0.021 0.000 1.443 1293 Q HN 0.213 nan 8.270 nan 0.000 0.390 1294 A N 1.699 124.535 122.820 0.027 0.000 2.359 1294 A HA 0.741 5.061 4.320 0.000 0.000 0.303 1294 A C -1.338 176.261 177.584 0.025 0.000 1.066 1294 A CA -0.416 51.639 52.037 0.031 0.000 0.730 1294 A CB 2.065 21.084 19.000 0.031 0.000 1.211 1294 A HN 0.430 nan 8.150 nan 0.000 0.439 1295 S N 2.645 118.364 115.700 0.031 0.000 2.707 1295 S HA 0.724 5.195 4.470 0.000 0.000 0.303 1295 S C -0.767 173.854 174.600 0.035 0.000 1.132 1295 S CA -0.523 57.691 58.200 0.025 0.000 1.046 1295 S CB 0.074 63.289 63.200 0.024 0.000 1.004 1295 S HN 1.463 nan 8.310 nan 0.000 0.483 1296 L N 2.530 123.766 121.223 0.022 0.000 2.376 1296 L HA 0.985 5.325 4.340 0.000 0.000 0.258 1296 L C -1.711 175.176 176.870 0.027 0.000 1.013 1296 L CA -1.086 53.775 54.840 0.034 0.000 0.822 1296 L CB 1.982 44.063 42.059 0.035 0.000 1.388 1296 L HN 0.310 nan 8.230 nan 0.000 0.413 1297 V N 2.575 122.518 119.914 0.048 0.000 2.487 1297 V HA 0.489 4.609 4.120 0.000 0.000 0.298 1297 V C -0.140 176.012 176.094 0.096 0.000 1.028 1297 V CA -0.364 61.972 62.300 0.059 0.000 0.860 1297 V CB 1.706 33.564 31.823 0.057 0.000 0.991 1297 V HN 0.594 nan 8.190 nan 0.000 0.427 1298 L N 3.884 125.203 121.223 0.160 0.000 2.295 1298 L HA 0.635 4.975 4.340 0.000 0.000 0.285 1298 L C -0.036 176.930 176.870 0.160 0.000 1.035 1298 L CA -0.211 54.734 54.840 0.174 0.000 0.806 1298 L CB 1.880 44.087 42.059 0.247 0.000 1.214 1298 L HN 0.578 nan 8.230 nan 0.000 0.426 1299 T N 5.385 120.003 114.554 0.107 0.000 2.791 1299 T HA 0.722 5.073 4.350 0.000 0.000 0.288 1299 T C -0.536 174.209 174.700 0.074 0.000 0.999 1299 T CA -0.462 61.692 62.100 0.090 0.000 0.952 1299 T CB 1.022 69.933 68.868 0.071 0.000 0.938 1299 T HN 0.530 nan 8.240 nan 0.000 0.444 1300 L N 0.370 121.631 121.223 0.063 0.000 2.700 1300 L HA 0.589 4.929 4.340 0.000 0.000 0.255 1300 L C -0.650 176.237 176.870 0.030 0.000 0.933 1300 L CA -1.031 53.836 54.840 0.045 0.000 0.920 1300 L CB 1.523 43.599 42.059 0.028 0.000 1.472 1300 L HN 0.136 nan 8.230 nan 0.000 0.426 1301 D N 1.244 121.661 120.400 0.028 0.000 2.144 1301 D HA -0.019 4.621 4.640 0.000 0.000 0.200 1301 D C 0.428 176.732 176.300 0.006 0.000 0.978 1301 D CA 1.593 55.606 54.000 0.021 0.000 0.833 1301 D CB 0.158 40.971 40.800 0.022 0.000 0.961 1301 D HN 0.654 nan 8.370 nan 0.000 0.470 1302 R N -0.667 119.830 120.500 -0.005 0.000 2.692 1302 R HA 0.412 4.752 4.340 0.000 0.000 0.269 1302 R C -3.189 173.091 176.300 -0.034 0.000 1.030 1302 R CA -1.280 54.808 56.100 -0.019 0.000 0.882 1302 R CB 1.356 31.648 30.300 -0.013 0.000 1.250 1302 R HN -0.206 nan 8.270 nan 0.000 0.465 1303 P HA 0.173 nan 4.420 nan 0.000 0.282 1303 P C -0.930 176.338 177.300 -0.052 0.000 1.287 1303 P CA -0.590 62.487 63.100 -0.037 0.000 0.792 1303 P CB 0.778 32.461 31.700 -0.029 0.000 1.163 1304 K N 0.629 121.006 120.400 -0.039 0.000 2.472 1304 K HA 0.048 4.368 4.320 0.000 0.000 0.280 1304 K C 1.122 177.661 176.600 -0.102 0.000 1.028 1304 K CA 0.153 56.405 56.287 -0.058 0.000 1.045 1304 K CB -0.020 32.458 32.500 -0.036 0.000 0.902 1304 K HN 0.394 nan 8.250 nan 0.000 0.478 1305 L N 2.625 123.681 121.223 -0.278 0.000 2.416 1305 L HA 0.012 4.353 4.340 0.000 0.000 0.216 1305 L C 2.211 178.870 176.870 -0.351 0.000 1.098 1305 L CA 0.449 54.986 54.840 -0.506 0.000 0.840 1305 L CB -0.161 41.074 42.059 -1.374 0.000 0.981 1305 L HN 0.934 nan 8.230 nan 0.000 0.462 1306 G N 1.921 110.648 108.800 -0.123 0.000 2.513 1306 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 1306 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 1306 G C -0.686 174.216 174.900 0.003 0.000 1.160 1306 G CA 0.828 45.991 45.100 0.106 0.000 0.767 1306 G HN 0.322 nan 8.290 nan 0.000 0.571 1307 P HA -0.009 nan 4.420 nan 0.000 0.225 1307 P C 0.504 177.568 177.300 -0.393 0.000 1.148 1307 P CA 0.977 63.902 63.100 -0.292 0.000 0.779 1307 P CB -0.051 31.388 31.700 -0.436 0.000 0.780 1308 H N -2.595 116.464 119.070 -0.018 0.000 2.594 1308 H HA 0.263 4.820 4.556 0.001 0.000 0.279 1308 H C 1.926 177.292 175.328 0.064 0.000 1.042 1308 H CA -0.303 55.741 56.048 -0.006 0.000 1.177 1308 H CB 0.067 29.793 29.762 -0.059 0.000 1.524 1308 H HN -0.068 nan 8.280 nan 0.000 0.537 1309 R N 1.658 122.280 120.500 0.203 0.000 2.103 1309 R HA -0.177 4.163 4.340 0.000 0.000 0.242 1309 R C 2.256 178.664 176.300 0.180 0.000 1.142 1309 R CA 1.580 57.859 56.100 0.298 0.000 0.960 1309 R CB 0.090 30.561 30.300 0.286 0.000 0.858 1309 R HN 0.167 nan 8.270 nan 0.000 0.439 1310 K N 0.243 120.712 120.400 0.114 0.000 2.057 1310 K HA -0.100 4.220 4.320 0.000 0.000 0.206 1310 K C 1.787 178.436 176.600 0.082 0.000 1.050 1310 K CA 1.556 57.891 56.287 0.079 0.000 0.935 1310 K CB -0.162 32.369 32.500 0.052 0.000 0.715 1310 K HN 0.247 nan 8.250 nan 0.000 0.439 1311 A N 1.698 124.576 122.820 0.097 0.000 1.898 1311 A HA -0.066 4.254 4.320 0.000 0.000 0.216 1311 A C 2.353 179.989 177.584 0.086 0.000 1.181 1311 A CA 1.099 53.187 52.037 0.086 0.000 0.620 1311 A CB -0.498 18.561 19.000 0.098 0.000 0.819 1311 A HN 0.314 nan 8.150 nan 0.000 0.442 1312 L N -0.711 120.584 121.223 0.119 0.000 2.046 1312 L HA -0.151 4.189 4.340 0.000 0.000 0.208 1312 L C 2.525 179.456 176.870 0.101 0.000 1.077 1312 L CA 1.060 55.972 54.840 0.119 0.000 0.747 1312 L CB -0.498 41.677 42.059 0.193 0.000 0.896 1312 L HN 0.239 nan 8.230 nan 0.000 0.432 1313 V N -0.364 119.611 119.914 0.102 0.000 2.358 1313 V HA -0.269 3.851 4.120 0.000 0.000 0.246 1313 V C 2.084 178.207 176.094 0.047 0.000 1.047 1313 V CA 1.761 64.100 62.300 0.065 0.000 1.035 1313 V CB -0.478 31.375 31.823 0.050 0.000 0.658 1313 V HN 0.416 nan 8.190 nan 0.000 0.452 1314 D N -0.315 120.114 120.400 0.048 0.000 2.123 1314 D HA -0.162 4.478 4.640 0.000 0.000 0.196 1314 D C 2.421 178.740 176.300 0.031 0.000 0.992 1314 D CA 1.787 55.808 54.000 0.036 0.000 0.833 1314 D CB -0.366 40.455 40.800 0.035 0.000 0.954 1314 D HN 0.384 nan 8.370 nan 0.000 0.455 1315 S N -0.387 115.335 115.700 0.036 0.000 2.359 1315 S HA -0.105 4.366 4.470 0.000 0.000 0.224 1315 S C 2.079 176.692 174.600 0.022 0.000 1.035 1315 S CA 0.766 58.982 58.200 0.026 0.000 1.018 1315 S CB -0.276 62.942 63.200 0.030 0.000 0.876 1315 S HN 0.195 nan 8.310 nan 0.000 0.448 1316 L N 0.728 121.969 121.223 0.030 0.000 2.056 1316 L HA -0.052 4.288 4.340 0.000 0.000 0.207 1316 L C 2.862 179.744 176.870 0.021 0.000 1.078 1316 L CA 1.404 56.259 54.840 0.026 0.000 0.749 1316 L CB -0.812 41.267 42.059 0.034 0.000 0.901 1316 L HN 0.394 nan 8.230 nan 0.000 0.433 1317 S N 0.132 115.845 115.700 0.022 0.000 2.359 1317 S HA -0.272 4.198 4.470 0.000 0.000 0.224 1317 S C 2.203 176.812 174.600 0.015 0.000 1.035 1317 S CA 1.871 60.082 58.200 0.018 0.000 1.018 1317 S CB -0.162 63.049 63.200 0.019 0.000 0.876 1317 S HN 0.406 nan 8.310 nan 0.000 0.448 1318 R N -0.344 120.164 120.500 0.014 0.000 2.073 1318 R HA -0.001 4.339 4.340 0.000 0.000 0.229 1318 R C 2.103 178.407 176.300 0.006 0.000 1.120 1318 R CA 1.308 57.414 56.100 0.010 0.000 0.967 1318 R CB -0.477 29.828 30.300 0.008 0.000 0.862 1318 R HN 0.363 nan 8.270 nan 0.000 0.436 1319 L N 1.262 122.488 121.223 0.004 0.000 1.994 1319 L HA -0.112 4.228 4.340 0.000 0.000 0.208 1319 L C 2.365 179.238 176.870 0.005 0.000 1.071 1319 L CA 1.835 56.674 54.840 -0.001 0.000 0.745 1319 L CB -0.610 41.445 42.059 -0.006 0.000 0.892 1319 L HN 0.346 nan 8.230 nan 0.000 0.431 1320 M N -1.472 118.135 119.600 0.012 0.000 2.561 1320 M HA 0.093 4.573 4.480 0.000 0.000 0.238 1320 M C 0.175 176.486 176.300 0.018 0.000 1.131 1320 M CA 0.158 55.468 55.300 0.017 0.000 1.046 1320 M CB -0.244 32.369 32.600 0.022 0.000 1.532 1320 M HN 0.118 nan 8.290 nan 0.000 0.497 1321 R N 1.429 121.938 120.500 0.015 0.000 3.422 1321 R HA -0.108 4.232 4.340 0.000 0.000 0.267 1321 R C -1.134 175.176 176.300 0.016 0.000 1.074 1321 R CA 0.301 56.410 56.100 0.015 0.000 0.718 1321 R CB -2.290 28.019 30.300 0.015 0.000 1.157 1321 R HN 0.423 nan 8.270 nan 0.000 0.440 1322 L N 0.710 121.944 121.223 0.017 0.000 2.342 1322 L HA 0.587 4.928 4.340 0.000 0.000 0.271 1322 L C -1.796 175.083 176.870 0.015 0.000 1.008 1322 L CA -2.469 52.381 54.840 0.017 0.000 0.818 1322 L CB 1.580 43.650 42.059 0.019 0.000 1.296 1322 L HN -0.161 nan 8.230 nan 0.000 0.427 1323 P HA 0.035 nan 4.420 nan 0.000 0.269 1323 P C -0.204 177.102 177.300 0.011 0.000 1.209 1323 P CA -0.241 62.865 63.100 0.011 0.000 0.776 1323 P CB 0.643 32.349 31.700 0.010 0.000 0.876 1324 Q N 1.479 121.285 119.800 0.010 0.000 2.234 1324 Q HA -0.178 4.163 4.340 0.000 0.000 0.206 1324 Q C 1.226 177.229 176.000 0.005 0.000 0.980 1324 Q CA 1.656 57.464 55.803 0.009 0.000 0.869 1324 Q CB -0.310 28.434 28.738 0.010 0.000 0.912 1324 Q HN 0.660 nan 8.270 nan 0.000 0.436 1325 D N -0.492 119.911 120.400 0.004 0.000 2.363 1325 D HA -0.107 4.534 4.640 0.000 0.000 0.226 1325 D C 1.100 177.401 176.300 0.001 0.000 1.020 1325 D CA 0.299 54.300 54.000 0.001 0.000 0.892 1325 D CB 0.095 40.896 40.800 0.001 0.000 0.900 1325 D HN 0.030 nan 8.370 nan 0.000 0.531 1326 R N 0.324 120.827 120.500 0.005 0.000 2.543 1326 R HA 0.245 4.585 4.340 0.000 0.000 0.323 1326 R C -0.117 176.188 176.300 0.009 0.000 1.002 1326 R CA -0.343 55.762 56.100 0.008 0.000 1.106 1326 R CB 0.927 31.234 30.300 0.012 0.000 1.280 1326 R HN 0.172 nan 8.270 nan 0.000 0.549 1327 I N 1.013 121.587 120.570 0.006 0.000 2.371 1327 I HA 0.278 4.448 4.170 0.000 0.000 0.282 1327 I C 0.486 176.597 176.117 -0.009 0.000 1.031 1327 I CA -0.644 60.660 61.300 0.005 0.000 1.180 1327 I CB 1.087 39.093 38.000 0.011 0.000 1.336 1327 I HN -0.061 nan 8.210 nan 0.000 0.467 1328 G N 6.986 115.779 108.800 -0.012 0.000 2.428 1328 G HA2 0.493 4.453 3.960 0.000 0.000 0.320 1328 G HA3 0.493 4.453 3.960 0.000 0.000 0.320 1328 G C -0.996 173.874 174.900 -0.050 0.000 1.098 1328 G CA -0.266 44.814 45.100 -0.033 0.000 0.984 1328 G HN 0.397 nan 8.290 nan 0.000 0.444 1329 L N 3.623 124.787 121.223 -0.099 0.000 2.325 1329 L HA 0.769 5.110 4.340 0.000 0.000 0.281 1329 L C 0.310 176.963 176.870 -0.361 0.000 1.004 1329 L CA -0.401 54.344 54.840 -0.157 0.000 0.823 1329 L CB 1.872 43.864 42.059 -0.111 0.000 1.236 1329 L HN 0.520 nan 8.230 nan 0.000 0.415 1330 T N 0.941 115.298 114.554 -0.328 0.000 2.916 1330 T HA 0.762 5.113 4.350 0.000 0.000 0.292 1330 T C -0.708 173.795 174.700 -0.329 0.000 1.055 1330 T CA -0.535 61.306 62.100 -0.431 0.000 1.009 1330 T CB 1.331 70.090 68.868 -0.183 0.000 1.118 1330 T HN 0.188 nan 8.240 nan 0.000 0.497 1331 F N 0.653 120.618 119.950 0.024 0.000 2.520 1331 F HA 0.770 5.297 4.527 0.001 0.000 0.322 1331 F C 0.179 175.993 175.800 0.023 0.000 1.103 1331 F CA -1.253 56.762 58.000 0.026 0.000 0.926 1331 F CB 1.906 40.922 39.000 0.028 0.000 1.154 1331 F HN 0.310 nan 8.300 nan 0.000 0.453 1332 K N 0.755 121.282 120.400 0.212 0.000 2.385 1332 K HA 0.545 4.866 4.320 0.000 0.000 0.248 1332 K C -0.128 176.534 176.600 0.103 0.000 0.955 1332 K CA -0.698 55.666 56.287 0.128 0.000 0.816 1332 K CB 2.046 34.597 32.500 0.085 0.000 1.250 1332 K HN 0.778 nan 8.250 nan 0.000 0.434 1333 T N -2.467 112.132 114.554 0.075 0.000 2.788 1333 T HA 0.139 4.490 4.350 0.000 0.000 0.280 1333 T C 1.068 175.797 174.700 0.049 0.000 0.984 1333 T CA -0.252 61.880 62.100 0.055 0.000 0.972 1333 T CB 0.594 69.487 68.868 0.041 0.000 1.039 1333 T HN 0.455 nan 8.240 nan 0.000 0.530 1334 S N -0.932 114.793 115.700 0.042 0.000 2.577 1334 S HA 0.120 4.590 4.470 0.000 0.000 0.219 1334 S C 0.400 175.017 174.600 0.029 0.000 0.962 1334 S CA -0.269 57.954 58.200 0.037 0.000 0.921 1334 S CB -0.665 62.558 63.200 0.039 0.000 0.789 1334 S HN 0.765 nan 8.310 nan 0.000 0.497 1335 E N 0.658 120.875 120.200 0.029 0.000 2.403 1335 E HA -0.250 4.101 4.350 0.000 0.000 0.241 1335 E C 1.007 177.620 176.600 0.021 0.000 1.201 1335 E CA 0.892 57.306 56.400 0.023 0.000 0.721 1335 E CB -2.146 27.566 29.700 0.021 0.000 1.245 1335 E HN 1.133 nan 8.360 nan 0.000 0.392 1336 G N -0.740 108.074 108.800 0.023 0.000 2.199 1336 G HA2 -0.391 3.570 3.960 0.000 0.000 0.254 1336 G HA3 -0.391 3.570 3.960 0.000 0.000 0.254 1336 G C 0.737 175.651 174.900 0.022 0.000 0.982 1336 G CA 0.461 45.574 45.100 0.022 0.000 0.632 1336 G HN 0.333 nan 8.290 nan 0.000 0.529 1337 L N 0.669 121.904 121.223 0.020 0.000 2.217 1337 L HA 0.645 4.985 4.340 0.000 0.000 0.211 1337 L C 1.824 178.703 176.870 0.016 0.000 1.107 1337 L CA 2.593 57.441 54.840 0.014 0.000 0.783 1337 L CB -0.127 41.937 42.059 0.009 0.000 0.919 1337 L HN 1.159 nan 8.230 nan 0.000 0.442 1338 A N -1.004 121.836 122.820 0.032 0.000 3.422 1338 A HA 0.478 4.798 4.320 0.000 0.000 0.271 1338 A C -1.991 175.654 177.584 0.100 0.000 1.104 1338 A CA -0.440 51.631 52.037 0.057 0.000 0.899 1338 A CB -0.101 18.912 19.000 0.022 0.000 1.309 1338 A HN 0.142 nan 8.150 nan 0.000 0.580 1339 P HA 0.002 nan 4.420 nan 0.000 0.233 1339 P C 0.661 178.001 177.300 0.066 0.000 1.167 1339 P CA 0.958 64.096 63.100 0.064 0.000 0.770 1339 P CB 0.395 32.122 31.700 0.045 0.000 0.837 1340 S N -1.206 114.560 115.700 0.111 0.000 2.601 1340 S HA 0.191 4.661 4.470 0.000 0.000 0.244 1340 S C 0.245 174.786 174.600 -0.098 0.000 1.001 1340 S CA -0.394 57.816 58.200 0.017 0.000 0.984 1340 S CB -0.184 63.007 63.200 -0.015 0.000 0.842 1340 S HN 0.276 nan 8.310 nan 0.000 0.474 1341 H N -0.182 118.900 119.070 0.019 0.000 2.894 1341 H HA 0.546 5.102 4.556 0.000 0.000 0.368 1341 H C -1.165 174.179 175.328 0.028 0.000 1.181 1341 H CA -0.556 55.508 56.048 0.026 0.000 1.146 1341 H CB 2.124 31.896 29.762 0.018 0.000 1.839 1341 H HN 0.088 nan 8.280 nan 0.000 0.557 1342 V N 1.989 122.003 119.914 0.165 0.000 2.555 1342 V HA 0.334 4.454 4.120 0.000 0.000 0.302 1342 V C -1.108 175.060 176.094 0.123 0.000 1.038 1342 V CA -0.323 62.047 62.300 0.116 0.000 0.887 1342 V CB 1.794 33.664 31.823 0.079 0.000 0.991 1342 V HN 0.743 nan 8.190 nan 0.000 0.434 1343 Q N 4.553 124.406 119.800 0.089 0.000 2.394 1343 Q HA 0.867 5.208 4.340 0.000 0.000 0.273 1343 Q C -0.989 175.047 176.000 0.060 0.000 1.089 1343 Q CA -0.703 55.138 55.803 0.062 0.000 0.812 1343 Q CB 2.457 31.220 28.738 0.041 0.000 1.353 1343 Q HN 0.997 nan 8.270 nan 0.000 0.438 1344 A N 2.094 124.940 122.820 0.043 0.000 2.449 1344 A HA 0.809 5.129 4.320 0.000 0.000 0.302 1344 A C -1.181 176.404 177.584 0.001 0.000 1.048 1344 A CA -0.731 51.330 52.037 0.039 0.000 0.708 1344 A CB 1.470 20.497 19.000 0.045 0.000 1.274 1344 A HN 0.700 nan 8.150 nan 0.000 0.410 1345 R N 0.463 120.965 120.500 0.004 0.000 2.621 1345 R HA 0.757 5.097 4.340 0.000 0.000 0.284 1345 R C -0.908 175.376 176.300 -0.026 0.000 0.998 1345 R CA -0.539 55.532 56.100 -0.048 0.000 0.895 1345 R CB 2.513 32.845 30.300 0.054 0.000 1.195 1345 R HN 1.008 nan 8.270 nan 0.000 0.450 1346 A N 2.163 124.904 122.820 -0.132 0.000 2.486 1346 A HA 0.690 5.010 4.320 0.000 0.000 0.300 1346 A C -1.130 176.481 177.584 0.046 0.000 1.048 1346 A CA -0.654 51.370 52.037 -0.020 0.000 0.696 1346 A CB 1.888 20.872 19.000 -0.028 0.000 1.278 1346 A HN 0.353 nan 8.150 nan 0.000 0.405 1347 V N 1.746 121.736 119.914 0.125 0.000 2.555 1347 V HA 0.709 4.830 4.120 0.000 0.000 0.302 1347 V C -0.026 176.121 176.094 0.088 0.000 1.038 1347 V CA -0.531 61.865 62.300 0.161 0.000 0.887 1347 V CB 1.490 33.413 31.823 0.168 0.000 0.991 1347 V HN 1.202 nan 8.190 nan 0.000 0.434 1348 V N 2.744 122.707 119.914 0.081 0.000 2.864 1348 V HA 0.852 4.972 4.120 0.000 0.000 0.314 1348 V C -1.066 175.060 176.094 0.052 0.000 1.073 1348 V CA -0.967 61.369 62.300 0.060 0.000 0.956 1348 V CB 1.927 33.787 31.823 0.061 0.000 1.023 1348 V HN 0.658 nan 8.190 nan 0.000 0.435 1349 L N 3.960 125.209 121.223 0.043 0.000 2.385 1349 L HA 0.870 5.210 4.340 0.000 0.000 0.273 1349 L C -1.113 175.780 176.870 0.039 0.000 0.990 1349 L CA -0.255 54.604 54.840 0.033 0.000 0.821 1349 L CB 1.545 43.619 42.059 0.025 0.000 1.279 1349 L HN 0.798 nan 8.230 nan 0.000 0.412 1350 L N 3.986 125.231 121.223 0.037 0.000 2.388 1350 L HA 0.795 5.135 4.340 0.000 0.000 0.264 1350 L C -0.714 176.180 176.870 0.040 0.000 0.998 1350 L CA -0.564 54.309 54.840 0.055 0.000 0.817 1350 L CB 1.928 44.049 42.059 0.103 0.000 1.338 1350 L HN 0.634 nan 8.230 nan 0.000 0.414 1351 D N 0.000 120.431 120.400 0.051 0.000 6.856 1351 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1351 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1351 D CB 0.000 40.825 40.800 0.042 0.000 0.688 1351 D HN 0.000 nan 8.370 nan 0.000 0.683