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 1iv4_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 0.000 176.278 176.300 -0.036 0.000 0.893 1202 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 1202 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 1203 I N -0.015 120.533 120.570 -0.037 0.000 2.934 1203 I HA 0.845 5.016 4.170 0.001 0.000 0.306 1203 I C -0.870 175.260 176.117 0.020 0.000 1.110 1203 I CA -0.507 60.795 61.300 0.005 0.000 1.019 1203 I CB 2.498 40.504 38.000 0.009 0.000 1.227 1203 I HN 0.745 nan 8.210 nan 0.000 0.434 1204 G N 3.738 112.577 108.800 0.064 0.000 2.696 1204 G HA2 0.523 4.484 3.960 0.001 0.000 0.295 1204 G HA3 0.523 4.484 3.960 0.001 0.000 0.295 1204 G C -2.574 172.422 174.900 0.160 0.000 1.398 1204 G CA -0.348 44.807 45.100 0.092 0.000 0.920 1204 G HN 0.521 nan 8.290 nan 0.000 0.492 1205 Y N 0.479 120.789 120.300 0.016 0.000 2.406 1205 Y HA 0.706 5.256 4.550 0.001 0.000 0.340 1205 Y C 0.031 175.944 175.900 0.023 0.000 0.975 1205 Y CA -0.531 57.580 58.100 0.017 0.000 1.056 1205 Y CB 2.233 40.699 38.460 0.009 0.000 1.210 1205 Y HN 0.894 nan 8.280 nan 0.000 0.448 1206 G N 4.218 112.669 108.800 -0.581 0.000 2.659 1206 G HA2 0.640 4.601 3.960 0.001 0.000 0.296 1206 G HA3 0.640 4.601 3.960 0.001 0.000 0.296 1206 G C -1.874 172.731 174.900 -0.492 0.000 1.369 1206 G CA -0.931 43.935 45.100 -0.389 0.000 0.937 1206 G HN 0.570 nan 8.290 nan 0.000 0.485 1207 E N -0.247 119.790 120.200 -0.271 0.000 2.367 1207 E HA 0.525 4.876 4.350 0.001 0.000 0.273 1207 E C -1.732 174.830 176.600 -0.063 0.000 0.903 1207 E CA -0.762 55.531 56.400 -0.178 0.000 0.764 1207 E CB 3.146 32.763 29.700 -0.138 0.000 1.252 1207 E HN 0.420 nan 8.360 nan 0.000 0.446 1208 D N 0.116 120.503 120.400 -0.022 0.000 2.583 1208 D HA 0.552 5.193 4.640 0.001 0.000 0.248 1208 D C -1.750 174.541 176.300 -0.015 0.000 1.209 1208 D CA -0.286 53.714 54.000 -0.000 0.000 0.848 1208 D CB 1.976 42.843 40.800 0.112 0.000 1.431 1208 D HN 0.404 nan 8.370 nan 0.000 0.436 1209 S N 0.569 116.204 115.700 -0.108 0.000 2.547 1209 S HA 0.629 5.099 4.470 0.001 0.000 0.270 1209 S C -1.645 172.799 174.600 -0.260 0.000 1.150 1209 S CA -0.859 57.310 58.200 -0.052 0.000 0.850 1209 S CB 1.660 64.871 63.200 0.019 0.000 1.118 1209 S HN 0.488 nan 8.310 nan 0.000 0.461 1210 H N 0.358 119.504 119.070 0.126 0.000 2.930 1210 H HA 0.477 5.034 4.556 0.001 0.000 0.371 1210 H C -0.457 174.847 175.328 -0.039 0.000 1.169 1210 H CA -0.680 55.408 56.048 0.068 0.000 1.157 1210 H CB 2.060 31.843 29.762 0.034 0.000 1.789 1210 H HN 0.818 nan 8.280 nan 0.000 0.547 1211 R N 1.947 122.405 120.500 -0.071 0.000 2.543 1211 R HA 0.289 4.630 4.340 0.001 0.000 0.277 1211 R C -0.797 175.400 176.300 -0.172 0.000 1.074 1211 R CA -0.296 55.558 56.100 -0.410 0.000 1.076 1211 R CB 0.349 30.454 30.300 -0.324 0.000 0.993 1211 R HN 0.404 nan 8.270 nan 0.000 0.459 1212 L N 2.986 124.097 121.223 -0.187 0.000 2.317 1212 L HA 0.454 4.795 4.340 0.001 0.000 0.281 1212 L C -0.323 176.500 176.870 -0.078 0.000 1.024 1212 L CA -0.499 54.288 54.840 -0.089 0.000 0.810 1212 L CB 1.875 43.899 42.059 -0.057 0.000 1.240 1212 L HN 0.670 nan 8.230 nan 0.000 0.427 1213 E N 1.496 121.663 120.200 -0.056 0.000 2.234 1213 E HA 0.250 4.600 4.350 0.001 0.000 0.266 1213 E C -1.072 175.505 176.600 -0.038 0.000 0.877 1213 E CA -0.646 55.728 56.400 -0.043 0.000 0.758 1213 E CB 1.655 31.334 29.700 -0.035 0.000 1.170 1213 E HN 0.442 nan 8.360 nan 0.000 0.415 1214 E N 1.472 121.653 120.200 -0.031 0.000 2.452 1214 E HA 0.127 4.478 4.350 0.001 0.000 0.261 1214 E C 0.513 177.095 176.600 -0.030 0.000 0.987 1214 E CA 1.126 57.508 56.400 -0.030 0.000 0.926 1214 E CB 0.461 30.147 29.700 -0.023 0.000 0.934 1214 E HN 0.853 nan 8.360 nan 0.000 0.452 1215 G N 3.295 112.074 108.800 -0.036 0.000 2.153 1215 G HA2 -0.316 3.645 3.960 0.001 0.000 0.252 1215 G HA3 -0.316 3.645 3.960 0.001 0.000 0.252 1215 G C 0.208 175.084 174.900 -0.040 0.000 0.994 1215 G CA 0.226 45.304 45.100 -0.036 0.000 0.698 1215 G HN 0.458 nan 8.290 nan 0.000 0.521 1216 R N 0.106 120.578 120.500 -0.047 0.000 2.643 1216 R HA 0.514 4.855 4.340 0.001 0.000 0.272 1216 R C -2.511 173.738 176.300 -0.085 0.000 0.995 1216 R CA -1.835 54.235 56.100 -0.050 0.000 1.032 1216 R CB 1.093 31.370 30.300 -0.038 0.000 1.126 1216 R HN 0.062 nan 8.270 nan 0.000 0.505 1217 P HA 0.121 nan 4.420 nan 0.000 0.279 1217 P C -1.171 175.986 177.300 -0.238 0.000 1.239 1217 P CA -0.484 62.493 63.100 -0.206 0.000 0.789 1217 P CB 0.605 32.179 31.700 -0.211 0.000 0.933 1218 L N 4.691 125.711 121.223 -0.338 0.000 2.298 1218 L HA 0.452 4.792 4.340 0.001 0.000 0.284 1218 L C -1.479 175.143 176.870 -0.413 0.000 1.013 1218 L CA -0.648 54.028 54.840 -0.274 0.000 0.824 1218 L CB 0.046 41.983 42.059 -0.202 0.000 1.221 1218 L HN 0.226 nan 8.230 nan 0.000 0.418 1219 Y N 5.603 125.826 120.300 -0.127 0.000 2.352 1219 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 1219 Y C -0.488 175.335 175.900 -0.129 0.000 0.992 1219 Y CA -0.493 57.529 58.100 -0.130 0.000 1.100 1219 Y CB 1.668 40.048 38.460 -0.133 0.000 1.192 1219 Y HN 0.422 nan 8.280 nan 0.000 0.458 1220 L N 2.715 123.962 121.223 0.039 0.000 2.438 1220 L HA 0.317 4.658 4.340 0.001 0.000 0.270 1220 L C -0.344 176.539 176.870 0.021 0.000 0.972 1220 L CA -0.881 53.962 54.840 0.005 0.000 0.831 1220 L CB 1.930 43.969 42.059 -0.033 0.000 1.273 1220 L HN 0.932 nan 8.230 nan 0.000 0.405 1221 C N 2.518 121.829 119.300 0.019 0.000 4.331 1221 C HA -0.155 4.306 4.460 0.001 0.000 0.293 1221 C C 1.505 176.503 174.990 0.014 0.000 1.436 1221 C CA 0.695 59.727 59.018 0.023 0.000 1.993 1221 C CB -2.493 25.279 27.740 0.053 0.000 1.266 1221 C HN 1.369 nan 8.230 nan 0.000 0.795 1222 G N -1.434 107.370 108.800 0.007 0.000 2.195 1222 G HA2 -0.242 3.719 3.960 0.001 0.000 0.246 1222 G HA3 -0.242 3.719 3.960 0.001 0.000 0.246 1222 G C -0.106 174.841 174.900 0.079 0.000 0.984 1222 G CA 0.273 45.370 45.100 -0.005 0.000 0.633 1222 G HN 0.752 nan 8.290 nan 0.000 0.525 1223 L N 1.396 122.679 121.223 0.100 0.000 2.309 1223 L HA 0.556 4.897 4.340 0.001 0.000 0.282 1223 L C 0.667 177.574 176.870 0.061 0.000 1.036 1223 L CA -1.119 53.764 54.840 0.073 0.000 0.806 1223 L CB 1.578 43.630 42.059 -0.011 0.000 1.220 1223 L HN 0.065 nan 8.230 nan 0.000 0.429 1224 L N 5.039 126.250 121.223 -0.021 0.000 2.418 1224 L HA 0.238 4.578 4.340 0.001 0.000 0.274 1224 L C -0.309 176.365 176.870 -0.326 0.000 1.135 1224 L CA 0.051 54.679 54.840 -0.353 0.000 0.870 1224 L CB 0.748 42.616 42.059 -0.318 0.000 1.154 1224 L HN 0.409 nan 8.230 nan 0.000 0.462 1225 I N 7.760 128.103 120.570 -0.378 0.000 2.312 1225 I HA 0.282 4.453 4.170 0.001 0.000 0.290 1225 I C -1.967 173.968 176.117 -0.302 0.000 1.008 1225 I CA -2.543 58.510 61.300 -0.413 0.000 1.226 1225 I CB 0.880 38.660 38.000 -0.367 0.000 1.371 1225 I HN 0.356 nan 8.210 nan 0.000 0.468 1226 P HA 0.048 nan 4.420 nan 0.000 0.260 1226 P C -0.174 177.066 177.300 -0.100 0.000 1.185 1226 P CA 0.533 63.557 63.100 -0.126 0.000 0.763 1226 P CB 0.558 32.232 31.700 -0.042 0.000 0.776 1227 S N 3.662 119.303 115.700 -0.098 0.000 2.542 1227 S HA 0.455 4.926 4.470 0.001 0.000 0.276 1227 S C -2.149 172.410 174.600 -0.068 0.000 1.148 1227 S CA -1.073 57.079 58.200 -0.081 0.000 0.886 1227 S CB 1.044 64.179 63.200 -0.108 0.000 1.109 1227 S HN 0.170 nan 8.310 nan 0.000 0.458 1228 P HA 0.092 nan 4.420 nan 0.000 0.226 1228 P C 0.394 177.666 177.300 -0.046 0.000 1.153 1228 P CA 0.766 63.842 63.100 -0.041 0.000 0.777 1228 P CB -0.262 31.421 31.700 -0.030 0.000 0.794 1229 V N -4.552 115.329 119.914 -0.055 0.000 3.078 1229 V HA 0.978 5.099 4.120 0.001 0.000 0.311 1229 V C -0.397 175.652 176.094 -0.074 0.000 1.138 1229 V CA -0.601 61.666 62.300 -0.055 0.000 1.007 1229 V CB 1.774 33.570 31.823 -0.044 0.000 1.045 1229 V HN 0.134 nan 8.190 nan 0.000 0.432 1230 G N 0.231 108.988 108.800 -0.071 0.000 2.708 1230 G HA2 0.820 4.780 3.960 0.001 0.000 0.289 1230 G HA3 0.820 4.780 3.960 0.001 0.000 0.289 1230 G C -0.783 174.079 174.900 -0.062 0.000 1.416 1230 G CA -0.457 44.593 45.100 -0.083 0.000 0.829 1230 G HN 1.619 nan 8.290 nan 0.000 0.480 1231 A N -0.222 122.559 122.820 -0.065 0.000 2.409 1231 A HA 0.553 4.873 4.320 0.001 0.000 0.267 1231 A C -0.137 177.421 177.584 -0.043 0.000 1.127 1231 A CA -0.294 51.705 52.037 -0.064 0.000 0.795 1231 A CB 0.664 19.569 19.000 -0.159 0.000 1.061 1231 A HN 1.380 nan 8.150 nan 0.000 0.502 1232 L N 3.408 124.620 121.223 -0.017 0.000 2.282 1232 L HA 0.667 5.007 4.340 0.001 0.000 0.287 1232 L C 0.087 176.978 176.870 0.035 0.000 1.075 1232 L CA 0.857 55.699 54.840 0.003 0.000 0.839 1232 L CB 0.041 42.096 42.059 -0.008 0.000 1.219 1232 L HN 1.024 nan 8.230 nan 0.000 0.434 1233 A N 2.949 125.794 122.820 0.042 0.000 2.540 1233 A HA 0.368 4.689 4.320 0.001 0.000 0.291 1233 A C -0.082 177.597 177.584 0.158 0.000 1.083 1233 A CA -0.561 51.526 52.037 0.083 0.000 0.650 1233 A CB 0.402 19.453 19.000 0.086 0.000 1.292 1233 A HN 0.580 nan 8.150 nan 0.000 0.435 1234 H N 0.498 119.621 119.070 0.088 0.000 2.524 1234 H HA 0.083 4.639 4.556 0.001 0.000 0.282 1234 H C 1.414 176.797 175.328 0.092 0.000 1.016 1234 H CA 1.364 57.462 56.048 0.083 0.000 1.270 1234 H CB 0.076 29.891 29.762 0.088 0.000 1.394 1234 H HN 0.726 nan 8.280 nan 0.000 0.568 1235 S N -0.240 115.598 115.700 0.231 0.000 2.747 1235 S HA 0.141 4.612 4.470 0.001 0.000 0.300 1235 S C 0.946 175.591 174.600 0.076 0.000 1.121 1235 S CA -0.314 57.997 58.200 0.186 0.000 0.995 1235 S CB 1.854 65.233 63.200 0.299 0.000 1.113 1235 S HN 0.211 nan 8.310 nan 0.000 0.547 1236 D N -0.721 119.693 120.400 0.023 0.000 2.371 1236 D HA 0.131 4.771 4.640 0.001 0.000 0.221 1236 D C 1.373 177.623 176.300 -0.084 0.000 0.986 1236 D CA 0.852 54.821 54.000 -0.052 0.000 0.899 1236 D CB -1.016 39.625 40.800 -0.264 0.000 0.902 1236 D HN 1.321 nan 8.370 nan 0.000 0.530 1237 G N 0.344 109.009 108.800 -0.226 0.000 2.147 1237 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 1237 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 1237 G C -0.259 174.307 174.900 -0.556 0.000 1.005 1237 G CA 0.133 44.840 45.100 -0.655 0.000 0.713 1237 G HN 0.549 nan 8.290 nan 0.000 0.515 1238 D N 0.628 120.726 120.400 -0.504 0.000 2.402 1238 D HA 0.570 5.210 4.640 0.001 0.000 0.235 1238 D C 1.514 177.583 176.300 -0.384 0.000 1.226 1238 D CA 0.475 54.270 54.000 -0.341 0.000 0.918 1238 D CB 0.609 41.254 40.800 -0.258 0.000 1.043 1238 D HN 0.354 nan 8.370 nan 0.000 0.506 1239 A N 3.868 126.639 122.820 -0.082 0.000 1.969 1239 A HA -0.008 4.313 4.320 0.001 0.000 0.218 1239 A C 2.102 179.706 177.584 0.033 0.000 1.169 1239 A CA 1.453 53.531 52.037 0.069 0.000 0.635 1239 A CB -0.214 18.887 19.000 0.168 0.000 0.810 1239 A HN 0.600 nan 8.150 nan 0.000 0.445 1240 A N -0.173 122.652 122.820 0.010 0.000 1.877 1240 A HA -0.132 4.188 4.320 0.001 0.000 0.216 1240 A C 2.215 179.815 177.584 0.028 0.000 1.186 1240 A CA 1.914 53.969 52.037 0.030 0.000 0.620 1240 A CB -0.515 18.510 19.000 0.041 0.000 0.822 1240 A HN 0.454 nan 8.150 nan 0.000 0.443 1241 M N -0.793 118.803 119.600 -0.007 0.000 2.117 1241 M HA -0.140 4.340 4.480 0.001 0.000 0.262 1241 M C 1.991 178.380 176.300 0.148 0.000 1.065 1241 M CA 1.642 56.959 55.300 0.029 0.000 1.114 1241 M CB -1.631 30.964 32.600 -0.009 0.000 1.361 1241 M HN 0.614 nan 8.290 nan 0.000 0.408 1242 H N 0.097 119.200 119.070 0.055 0.000 2.321 1242 H HA -0.046 4.511 4.556 0.001 0.000 0.300 1242 H C 2.252 177.594 175.328 0.023 0.000 1.087 1242 H CA 1.017 57.103 56.048 0.063 0.000 1.319 1242 H CB 0.069 29.901 29.762 0.116 0.000 1.379 1242 H HN 0.452 nan 8.280 nan 0.000 0.501 1243 A N 1.073 123.972 122.820 0.133 0.000 1.933 1243 A HA -0.133 4.187 4.320 0.001 0.000 0.218 1243 A C 2.391 179.978 177.584 0.005 0.000 1.175 1243 A CA 1.138 53.189 52.037 0.022 0.000 0.628 1243 A CB -0.703 18.284 19.000 -0.022 0.000 0.814 1243 A HN 0.258 nan 8.150 nan 0.000 0.444 1244 L N -0.868 120.375 121.223 0.034 0.000 2.093 1244 L HA -0.139 4.202 4.340 0.001 0.000 0.208 1244 L C 2.797 179.693 176.870 0.043 0.000 1.085 1244 L CA 1.667 56.525 54.840 0.030 0.000 0.755 1244 L CB -0.790 41.290 42.059 0.035 0.000 0.904 1244 L HN 0.341 nan 8.230 nan 0.000 0.435 1245 T N -1.056 113.534 114.554 0.061 0.000 2.708 1245 T HA -0.194 4.157 4.350 0.001 0.000 0.266 1245 T C 1.484 176.222 174.700 0.065 0.000 1.037 1245 T CA 1.544 63.683 62.100 0.066 0.000 1.146 1245 T CB -0.254 68.654 68.868 0.066 0.000 0.865 1245 T HN 0.264 nan 8.240 nan 0.000 0.435 1246 D N 1.107 121.533 120.400 0.044 0.000 2.149 1246 D HA -0.022 4.619 4.640 0.001 0.000 0.198 1246 D C 2.314 178.626 176.300 0.020 0.000 0.990 1246 D CA 1.201 55.214 54.000 0.022 0.000 0.839 1246 D CB -0.463 40.331 40.800 -0.009 0.000 0.948 1246 D HN 0.387 nan 8.370 nan 0.000 0.460 1247 A N 0.395 123.218 122.820 0.006 0.000 1.902 1247 A HA -0.141 4.179 4.320 0.001 0.000 0.217 1247 A C 2.405 180.026 177.584 0.061 0.000 1.181 1247 A CA 0.994 53.043 52.037 0.020 0.000 0.623 1247 A CB -0.791 18.211 19.000 0.003 0.000 0.818 1247 A HN 0.235 nan 8.150 nan 0.000 0.443 1248 L N -0.649 120.616 121.223 0.070 0.000 2.017 1248 L HA -0.191 4.149 4.340 0.001 0.000 0.208 1248 L C 2.585 179.531 176.870 0.126 0.000 1.073 1248 L CA 1.171 56.071 54.840 0.101 0.000 0.745 1248 L CB -0.541 41.571 42.059 0.088 0.000 0.894 1248 L HN 0.379 nan 8.230 nan 0.000 0.432 1249 L N -1.291 119.991 121.223 0.098 0.000 2.046 1249 L HA -0.219 4.122 4.340 0.001 0.000 0.208 1249 L C 2.796 179.725 176.870 0.099 0.000 1.077 1249 L CA 1.240 56.135 54.840 0.092 0.000 0.747 1249 L CB -0.571 41.520 42.059 0.054 0.000 0.896 1249 L HN 0.219 nan 8.230 nan 0.000 0.432 1250 S N -0.324 115.421 115.700 0.076 0.000 2.399 1250 S HA -0.133 4.337 4.470 0.001 0.000 0.231 1250 S C 2.106 176.741 174.600 0.058 0.000 1.022 1250 S CA 1.063 59.301 58.200 0.062 0.000 0.983 1250 S CB -0.097 63.138 63.200 0.058 0.000 0.803 1250 S HN 0.446 nan 8.310 nan 0.000 0.480 1251 A N -0.809 122.056 122.820 0.075 0.000 2.076 1251 A HA -0.026 4.295 4.320 0.001 0.000 0.220 1251 A C 1.335 178.854 177.584 -0.109 0.000 1.160 1251 A CA 1.257 53.300 52.037 0.009 0.000 0.653 1251 A CB -0.517 18.526 19.000 0.071 0.000 0.801 1251 A HN 0.712 nan 8.150 nan 0.000 0.455 1252 Y N -1.498 118.812 120.300 0.018 0.000 2.641 1252 Y HA 0.386 4.937 4.550 0.001 0.000 0.248 1252 Y C 1.526 177.429 175.900 0.006 0.000 1.170 1252 Y CA -0.037 58.070 58.100 0.012 0.000 1.201 1252 Y CB 0.420 38.887 38.460 0.012 0.000 1.232 1252 Y HN 0.382 nan 8.280 nan 0.000 0.537 1253 G N 0.960 109.814 108.800 0.089 0.000 2.225 1253 G HA2 -0.314 3.646 3.960 0.001 0.000 0.267 1253 G HA3 -0.314 3.646 3.960 0.001 0.000 0.267 1253 G C 0.830 175.761 174.900 0.051 0.000 1.024 1253 G CA 0.782 45.913 45.100 0.052 0.000 0.784 1253 G HN 0.488 nan 8.290 nan 0.000 0.507 1254 L N -0.621 120.640 121.223 0.063 0.000 2.478 1254 L HA 0.412 4.752 4.340 0.001 0.000 0.223 1254 L C 1.879 178.737 176.870 -0.021 0.000 1.140 1254 L CA 0.951 55.805 54.840 0.023 0.000 0.842 1254 L CB -0.365 41.709 42.059 0.024 0.000 0.953 1254 L HN 1.010 nan 8.230 nan 0.000 0.452 1255 G N 0.329 109.120 108.800 -0.015 0.000 2.255 1255 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 1255 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 1255 G C -1.861 173.016 174.900 -0.038 0.000 1.307 1255 G CA -0.152 44.924 45.100 -0.041 0.000 1.162 1255 G HN 0.289 nan 8.290 nan 0.000 0.494 1256 D N -1.569 118.792 120.400 -0.065 0.000 2.664 1256 D HA 0.559 5.200 4.640 0.001 0.000 0.292 1256 D C 1.626 177.878 176.300 -0.079 0.000 1.214 1256 D CA -0.145 53.825 54.000 -0.050 0.000 0.932 1256 D CB 0.337 41.114 40.800 -0.039 0.000 1.420 1256 D HN 1.236 nan 8.370 nan 0.000 0.471 1257 I N -2.507 118.035 120.570 -0.046 0.000 2.454 1257 I HA 0.100 4.271 4.170 0.001 0.000 0.254 1257 I C 1.760 177.804 176.117 -0.122 0.000 1.156 1257 I CA 1.374 62.664 61.300 -0.016 0.000 1.433 1257 I CB -0.642 37.300 38.000 -0.097 0.000 1.082 1257 I HN 0.427 nan 8.210 nan 0.000 0.432 1258 G N 1.892 110.621 108.800 -0.118 0.000 2.408 1258 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 1258 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 1258 G C 1.592 176.419 174.900 -0.122 0.000 1.150 1258 G CA 0.912 45.948 45.100 -0.107 0.000 0.776 1258 G HN 0.399 nan 8.290 nan 0.000 0.542 1259 L N 0.133 121.273 121.223 -0.138 0.000 2.044 1259 L HA 0.209 4.549 4.340 0.001 0.000 0.205 1259 L C 2.499 179.220 176.870 -0.247 0.000 1.075 1259 L CA 1.412 56.163 54.840 -0.149 0.000 0.747 1259 L CB -0.227 41.757 42.059 -0.126 0.000 0.903 1259 L HN 0.158 nan 8.230 nan 0.000 0.435 1260 L N -1.985 118.973 121.223 -0.441 0.000 2.375 1260 L HA 0.045 4.386 4.340 0.001 0.000 0.215 1260 L C 0.246 176.386 176.870 -1.217 0.000 1.108 1260 L CA 0.227 54.577 54.840 -0.817 0.000 0.830 1260 L CB 0.015 41.415 42.059 -1.099 0.000 0.959 1260 L HN 0.160 nan 8.230 nan 0.000 0.457 1261 F N 0.579 120.201 119.950 -0.547 0.000 2.679 1261 F HA 0.330 4.858 4.527 0.001 0.000 0.354 1261 F C -2.104 173.474 175.800 -0.370 0.000 1.423 1261 F CA -2.556 54.926 58.000 -0.864 0.000 1.141 1261 F CB -0.104 38.004 39.000 -1.487 0.000 1.168 1261 F HN -0.116 nan 8.300 nan 0.000 0.530 1262 P HA 0.128 nan 4.420 nan 0.000 0.275 1262 P C 0.090 177.483 177.300 0.155 0.000 1.228 1262 P CA -0.145 62.993 63.100 0.064 0.000 0.786 1262 P CB 1.379 33.113 31.700 0.056 0.000 0.927 1263 D N -0.572 119.894 120.400 0.110 0.000 2.363 1263 D HA -0.108 4.532 4.640 0.001 0.000 0.226 1263 D C 1.255 177.608 176.300 0.088 0.000 1.020 1263 D CA 0.654 54.727 54.000 0.121 0.000 0.892 1263 D CB -1.018 39.826 40.800 0.073 0.000 0.900 1263 D HN 0.340 nan 8.370 nan 0.000 0.531 1264 T N -3.046 111.555 114.554 0.079 0.000 2.929 1264 T HA -0.175 4.176 4.350 0.001 0.000 0.271 1264 T C 0.730 175.461 174.700 0.052 0.000 1.085 1264 T CA 0.658 62.790 62.100 0.054 0.000 1.125 1264 T CB -0.244 68.651 68.868 0.045 0.000 0.874 1264 T HN 0.082 nan 8.240 nan 0.000 0.494 1265 D N 2.430 122.886 120.400 0.094 0.000 2.317 1265 D HA 0.221 4.862 4.640 0.001 0.000 0.234 1265 D C -1.645 174.645 176.300 -0.017 0.000 1.112 1265 D CA -2.641 51.381 54.000 0.037 0.000 0.840 1265 D CB 2.043 42.902 40.800 0.098 0.000 1.078 1265 D HN -0.018 nan 8.370 nan 0.000 0.486 1266 P HA -0.112 nan 4.420 nan 0.000 0.219 1266 P C 1.239 178.461 177.300 -0.130 0.000 1.146 1266 P CA 0.738 63.796 63.100 -0.069 0.000 0.808 1266 P CB 0.403 32.058 31.700 -0.075 0.000 0.779 1267 R N -1.481 118.824 120.500 -0.324 0.000 2.127 1267 R HA -0.110 4.230 4.340 0.001 0.000 0.238 1267 R C 1.914 178.011 176.300 -0.339 0.000 1.134 1267 R CA 1.681 57.448 56.100 -0.554 0.000 0.975 1267 R CB -0.418 29.176 30.300 -1.177 0.000 0.865 1267 R HN 0.383 nan 8.270 nan 0.000 0.447 1268 W N -0.638 120.771 121.300 0.182 0.000 2.901 1268 W HA 0.228 4.888 4.660 0.001 0.000 0.281 1268 W C 0.639 177.317 176.519 0.266 0.000 1.167 1268 W CA -1.083 56.456 57.345 0.323 0.000 1.506 1268 W CB 0.384 30.030 29.460 0.309 0.000 0.985 1268 W HN -0.167 nan 8.180 nan 0.000 0.590 1269 R N 1.384 122.072 120.500 0.313 0.000 2.522 1269 R HA 0.276 4.616 4.340 0.001 0.000 0.284 1269 R C 1.287 177.687 176.300 0.165 0.000 1.032 1269 R CA 1.317 57.542 56.100 0.208 0.000 1.049 1269 R CB 0.297 30.657 30.300 0.100 0.000 0.956 1269 R HN 0.247 nan 8.270 nan 0.000 0.422 1270 G N 2.604 111.495 108.800 0.152 0.000 2.168 1270 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 1270 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 1270 G C -0.176 174.765 174.900 0.068 0.000 0.977 1270 G CA 0.440 45.593 45.100 0.088 0.000 0.659 1270 G HN 0.639 nan 8.290 nan 0.000 0.533 1271 E N 0.316 120.584 120.200 0.114 0.000 2.349 1271 E HA 0.353 4.703 4.350 0.001 0.000 0.265 1271 E C 0.872 177.324 176.600 -0.246 0.000 1.064 1271 E CA -0.654 55.714 56.400 -0.053 0.000 0.886 1271 E CB 0.725 30.411 29.700 -0.023 0.000 1.036 1271 E HN 0.240 nan 8.360 nan 0.000 0.413 1272 R N 0.655 120.969 120.500 -0.310 0.000 2.641 1272 R HA 0.085 4.426 4.340 0.001 0.000 0.269 1272 R C 1.220 177.150 176.300 -0.617 0.000 1.074 1272 R CA 0.019 55.888 56.100 -0.385 0.000 1.133 1272 R CB 0.472 30.572 30.300 -0.333 0.000 1.029 1272 R HN 0.492 nan 8.270 nan 0.000 0.488 1273 S N 1.657 117.080 115.700 -0.462 0.000 2.419 1273 S HA -0.178 4.292 4.470 0.001 0.000 0.233 1273 S C 1.548 175.906 174.600 -0.404 0.000 1.016 1273 S CA 1.676 59.633 58.200 -0.406 0.000 0.974 1273 S CB -0.077 63.091 63.200 -0.053 0.000 0.786 1273 S HN 0.679 nan 8.310 nan 0.000 0.492 1274 E N 1.133 121.140 120.200 -0.321 0.000 2.265 1274 E HA -0.099 4.251 4.350 0.001 0.000 0.196 1274 E C 1.658 178.105 176.600 -0.255 0.000 0.996 1274 E CA 1.056 57.324 56.400 -0.220 0.000 0.832 1274 E CB -0.418 29.187 29.700 -0.158 0.000 0.756 1274 E HN 0.304 nan 8.360 nan 0.000 0.491 1275 V N 0.742 120.412 119.914 -0.407 0.000 2.343 1275 V HA -0.250 3.870 4.120 0.001 0.000 0.247 1275 V C 2.009 177.926 176.094 -0.295 0.000 1.051 1275 V CA 1.842 63.954 62.300 -0.313 0.000 1.036 1275 V CB -0.681 30.932 31.823 -0.350 0.000 0.654 1275 V HN 0.261 nan 8.190 nan 0.000 0.451 1276 F N -0.437 119.233 119.950 -0.466 0.000 2.206 1276 F HA -0.032 4.496 4.527 0.001 0.000 0.298 1276 F C 2.060 177.532 175.800 -0.546 0.000 1.090 1276 F CA 0.795 58.173 58.000 -1.036 0.000 1.323 1276 F CB -1.245 36.918 39.000 -1.395 0.000 1.028 1276 F HN 0.087 nan 8.300 nan 0.000 0.492 1277 L N 0.407 121.549 121.223 -0.136 0.000 2.046 1277 L HA -0.140 4.201 4.340 0.001 0.000 0.208 1277 L C 2.509 179.369 176.870 -0.016 0.000 1.077 1277 L CA 1.684 56.497 54.840 -0.045 0.000 0.747 1277 L CB -0.360 41.680 42.059 -0.032 0.000 0.896 1277 L HN -0.042 nan 8.230 nan 0.000 0.432 1278 R N -0.773 119.709 120.500 -0.030 0.000 2.148 1278 R HA -0.161 4.180 4.340 0.001 0.000 0.223 1278 R C 2.136 178.472 176.300 0.060 0.000 1.088 1278 R CA 1.193 57.301 56.100 0.013 0.000 0.985 1278 R CB -0.156 30.147 30.300 0.006 0.000 0.880 1278 R HN 0.411 nan 8.270 nan 0.000 0.451 1279 E N 0.998 121.249 120.200 0.085 0.000 2.107 1279 E HA -0.078 4.273 4.350 0.001 0.000 0.191 1279 E C 1.789 178.494 176.600 0.175 0.000 0.982 1279 E CA 1.325 57.838 56.400 0.187 0.000 0.809 1279 E CB -0.063 29.827 29.700 0.316 0.000 0.756 1279 E HN 0.266 nan 8.360 nan 0.000 0.459 1280 A N 0.584 123.508 122.820 0.173 0.000 1.940 1280 A HA -0.198 4.123 4.320 0.001 0.000 0.219 1280 A C 2.282 179.908 177.584 0.070 0.000 1.176 1280 A CA 1.871 53.991 52.037 0.140 0.000 0.631 1280 A CB -0.613 18.467 19.000 0.134 0.000 0.814 1280 A HN 0.375 nan 8.150 nan 0.000 0.446 1281 M N -1.384 118.249 119.600 0.056 0.000 2.080 1281 M HA -0.197 4.283 4.480 0.001 0.000 0.260 1281 M C 2.434 178.743 176.300 0.016 0.000 1.068 1281 M CA 2.116 57.437 55.300 0.034 0.000 1.109 1281 M CB -0.348 32.270 32.600 0.031 0.000 1.342 1281 M HN 0.494 nan 8.290 nan 0.000 0.405 1282 R N 0.913 121.435 120.500 0.036 0.000 2.073 1282 R HA -0.145 4.196 4.340 0.001 0.000 0.234 1282 R C 2.015 178.314 176.300 -0.001 0.000 1.134 1282 R CA 1.453 57.570 56.100 0.029 0.000 0.952 1282 R CB -0.349 29.990 30.300 0.065 0.000 0.850 1282 R HN 0.374 nan 8.270 nan 0.000 0.433 1283 L N 0.653 121.879 121.223 0.006 0.000 2.042 1283 L HA -0.170 4.170 4.340 0.001 0.000 0.210 1283 L C 2.574 179.355 176.870 -0.150 0.000 1.076 1283 L CA 1.501 56.314 54.840 -0.044 0.000 0.749 1283 L CB -0.605 41.442 42.059 -0.020 0.000 0.893 1283 L HN 0.242 nan 8.230 nan 0.000 0.432 1284 V N -3.282 116.528 119.914 -0.174 0.000 2.591 1284 V HA -0.117 4.004 4.120 0.001 0.000 0.249 1284 V C 1.989 177.893 176.094 -0.317 0.000 1.053 1284 V CA 1.149 63.205 62.300 -0.405 0.000 1.068 1284 V CB -0.517 31.149 31.823 -0.261 0.000 0.689 1284 V HN 0.392 nan 8.190 nan 0.000 0.462 1285 E N 1.499 121.617 120.200 -0.137 0.000 2.110 1285 E HA -0.047 4.304 4.350 0.001 0.000 0.193 1285 E C 2.293 178.843 176.600 -0.084 0.000 0.988 1285 E CA 1.341 57.694 56.400 -0.078 0.000 0.804 1285 E CB -0.385 29.298 29.700 -0.029 0.000 0.745 1285 E HN 0.724 nan 8.360 nan 0.000 0.458 1286 A N 0.818 123.582 122.820 -0.093 0.000 2.172 1286 A HA -0.089 4.232 4.320 0.001 0.000 0.216 1286 A C 1.798 179.327 177.584 -0.091 0.000 1.154 1286 A CA 0.826 52.822 52.037 -0.069 0.000 0.701 1286 A CB -0.121 18.849 19.000 -0.049 0.000 0.789 1286 A HN 0.034 nan 8.150 nan 0.000 0.465 1287 R N -1.714 118.680 120.500 -0.177 0.000 2.334 1287 R HA 0.274 4.615 4.340 0.001 0.000 0.216 1287 R C 1.139 177.392 176.300 -0.079 0.000 0.905 1287 R CA 0.598 56.593 56.100 -0.175 0.000 1.064 1287 R CB 0.242 30.299 30.300 -0.404 0.000 1.046 1287 R HN 0.596 nan 8.270 nan 0.000 0.508 1288 G N 0.012 108.774 108.800 -0.062 0.000 2.176 1288 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 1288 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 1288 G C 0.213 175.143 174.900 0.051 0.000 0.986 1288 G CA -0.124 44.983 45.100 0.012 0.000 0.643 1288 G HN 0.459 nan 8.290 nan 0.000 0.522 1289 A N -0.362 122.478 122.820 0.033 0.000 2.407 1289 A HA 0.703 5.023 4.320 0.001 0.000 0.248 1289 A C 0.246 177.873 177.584 0.072 0.000 1.082 1289 A CA 0.500 52.616 52.037 0.133 0.000 0.785 1289 A CB 0.460 19.589 19.000 0.215 0.000 1.020 1289 A HN 0.340 nan 8.150 nan 0.000 0.489 1290 K N 1.240 121.691 120.400 0.085 0.000 2.483 1290 K HA 0.431 4.751 4.320 0.001 0.000 0.256 1290 K C -0.825 175.814 176.600 0.065 0.000 0.961 1290 K CA -0.401 55.921 56.287 0.058 0.000 0.873 1290 K CB 1.391 33.919 32.500 0.045 0.000 1.107 1290 K HN 0.558 nan 8.250 nan 0.000 0.432 1291 L N 3.775 125.034 121.223 0.059 0.000 2.499 1291 L HA 0.111 4.451 4.340 0.001 0.000 0.273 1291 L C 0.198 177.094 176.870 0.044 0.000 1.195 1291 L CA 0.427 55.301 54.840 0.058 0.000 0.882 1291 L CB 0.397 42.487 42.059 0.052 0.000 1.133 1291 L HN 0.780 nan 8.230 nan 0.000 0.483 1292 L N 2.988 124.236 121.223 0.042 0.000 2.547 1292 L HA 0.411 4.751 4.340 0.001 0.000 0.218 1292 L C 0.155 177.042 176.870 0.028 0.000 1.048 1292 L CA 0.593 55.452 54.840 0.032 0.000 0.859 1292 L CB 0.150 42.227 42.059 0.030 0.000 1.128 1292 L HN 0.836 nan 8.230 nan 0.000 0.483 1293 Q N -0.747 119.071 119.800 0.031 0.000 2.426 1293 Q HA 0.680 5.020 4.340 0.001 0.000 0.278 1293 Q C -1.916 174.103 176.000 0.032 0.000 1.007 1293 Q CA -0.355 55.464 55.803 0.027 0.000 0.850 1293 Q CB 2.157 30.909 28.738 0.023 0.000 1.427 1293 Q HN 0.159 nan 8.270 nan 0.000 0.391 1294 A N 1.682 124.518 122.820 0.028 0.000 2.393 1294 A HA 0.797 5.118 4.320 0.001 0.000 0.306 1294 A C -1.322 176.277 177.584 0.025 0.000 1.050 1294 A CA -0.447 51.609 52.037 0.031 0.000 0.724 1294 A CB 2.148 21.166 19.000 0.030 0.000 1.248 1294 A HN 0.422 nan 8.150 nan 0.000 0.424 1295 S N 2.070 117.789 115.700 0.031 0.000 2.647 1295 S HA 0.730 5.201 4.470 0.001 0.000 0.300 1295 S C -0.893 173.728 174.600 0.034 0.000 1.129 1295 S CA -0.525 57.690 58.200 0.025 0.000 1.029 1295 S CB 0.181 63.397 63.200 0.027 0.000 1.007 1295 S HN 1.469 nan 8.310 nan 0.000 0.484 1296 L N 2.321 123.558 121.223 0.023 0.000 2.415 1296 L HA 0.963 5.304 4.340 0.001 0.000 0.256 1296 L C -1.706 175.183 176.870 0.032 0.000 1.010 1296 L CA -1.102 53.758 54.840 0.033 0.000 0.826 1296 L CB 1.962 44.041 42.059 0.034 0.000 1.405 1296 L HN 0.306 nan 8.230 nan 0.000 0.410 1297 V N 2.809 122.754 119.914 0.052 0.000 2.448 1297 V HA 0.487 4.608 4.120 0.001 0.000 0.295 1297 V C -0.091 176.063 176.094 0.100 0.000 1.025 1297 V CA -0.363 61.977 62.300 0.067 0.000 0.859 1297 V CB 1.639 33.500 31.823 0.063 0.000 0.988 1297 V HN 0.589 nan 8.190 nan 0.000 0.431 1298 L N 4.062 125.383 121.223 0.165 0.000 2.296 1298 L HA 0.590 4.930 4.340 0.001 0.000 0.286 1298 L C 0.021 176.986 176.870 0.159 0.000 1.023 1298 L CA -0.203 54.742 54.840 0.175 0.000 0.812 1298 L CB 1.731 43.933 42.059 0.238 0.000 1.223 1298 L HN 0.567 nan 8.230 nan 0.000 0.421 1299 T N 5.667 120.285 114.554 0.105 0.000 2.772 1299 T HA 0.725 5.076 4.350 0.001 0.000 0.288 1299 T C -0.446 174.296 174.700 0.070 0.000 0.994 1299 T CA -0.438 61.714 62.100 0.086 0.000 0.951 1299 T CB 0.912 69.821 68.868 0.069 0.000 0.933 1299 T HN 0.538 nan 8.240 nan 0.000 0.447 1300 L N 0.481 121.739 121.223 0.059 0.000 2.731 1300 L HA 0.570 4.910 4.340 0.001 0.000 0.256 1300 L C -0.737 176.149 176.870 0.027 0.000 0.947 1300 L CA -1.015 53.849 54.840 0.041 0.000 0.914 1300 L CB 1.560 43.633 42.059 0.024 0.000 1.470 1300 L HN 0.146 nan 8.230 nan 0.000 0.421 1301 D N 1.260 121.676 120.400 0.027 0.000 2.149 1301 D HA 0.013 4.654 4.640 0.001 0.000 0.201 1301 D C 0.260 176.564 176.300 0.006 0.000 0.972 1301 D CA 1.469 55.481 54.000 0.021 0.000 0.835 1301 D CB 0.148 40.962 40.800 0.023 0.000 0.966 1301 D HN 0.661 nan 8.370 nan 0.000 0.476 1302 R N -0.512 119.985 120.500 -0.004 0.000 2.663 1302 R HA 0.486 4.826 4.340 0.001 0.000 0.267 1302 R C -3.032 173.249 176.300 -0.032 0.000 1.038 1302 R CA -1.404 54.685 56.100 -0.017 0.000 0.886 1302 R CB 1.145 31.438 30.300 -0.012 0.000 1.249 1302 R HN -0.220 nan 8.270 nan 0.000 0.463 1303 P HA 0.117 nan 4.420 nan 0.000 0.277 1303 P C -0.985 176.288 177.300 -0.045 0.000 1.271 1303 P CA -0.568 62.512 63.100 -0.033 0.000 0.795 1303 P CB 0.678 32.365 31.700 -0.022 0.000 1.101 1304 K N 0.531 120.911 120.400 -0.032 0.000 2.416 1304 K HA 0.101 4.421 4.320 0.001 0.000 0.283 1304 K C 1.121 177.668 176.600 -0.089 0.000 1.037 1304 K CA 0.012 56.269 56.287 -0.050 0.000 0.995 1304 K CB -0.143 32.338 32.500 -0.031 0.000 0.938 1304 K HN 0.370 nan 8.250 nan 0.000 0.475 1305 L N 2.949 124.024 121.223 -0.246 0.000 2.446 1305 L HA 0.024 4.365 4.340 0.001 0.000 0.219 1305 L C 2.159 178.859 176.870 -0.284 0.000 1.116 1305 L CA 0.474 55.040 54.840 -0.458 0.000 0.844 1305 L CB -0.184 41.058 42.059 -1.362 0.000 0.970 1305 L HN 0.967 nan 8.230 nan 0.000 0.457 1306 G N 1.931 110.700 108.800 -0.053 0.000 2.556 1306 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 1306 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 1306 G C -0.672 174.229 174.900 0.002 0.000 1.156 1306 G CA 0.874 46.050 45.100 0.127 0.000 0.766 1306 G HN 0.332 nan 8.290 nan 0.000 0.583 1307 P HA 0.008 nan 4.420 nan 0.000 0.225 1307 P C 0.544 177.587 177.300 -0.430 0.000 1.148 1307 P CA 0.975 63.880 63.100 -0.326 0.000 0.779 1307 P CB -0.037 31.361 31.700 -0.502 0.000 0.780 1308 H N -2.551 116.516 119.070 -0.005 0.000 2.594 1308 H HA 0.257 4.814 4.556 0.001 0.000 0.279 1308 H C 1.949 177.325 175.328 0.080 0.000 1.042 1308 H CA -0.308 55.744 56.048 0.006 0.000 1.177 1308 H CB 0.057 29.787 29.762 -0.052 0.000 1.524 1308 H HN -0.062 nan 8.280 nan 0.000 0.537 1309 R N 1.706 122.341 120.500 0.225 0.000 2.096 1309 R HA -0.185 4.156 4.340 0.001 0.000 0.240 1309 R C 2.211 178.618 176.300 0.178 0.000 1.139 1309 R CA 1.586 57.872 56.100 0.311 0.000 0.952 1309 R CB 0.058 30.534 30.300 0.293 0.000 0.854 1309 R HN 0.155 nan 8.270 nan 0.000 0.436 1310 K N 0.213 120.679 120.400 0.111 0.000 2.057 1310 K HA -0.127 4.194 4.320 0.001 0.000 0.207 1310 K C 1.805 178.455 176.600 0.083 0.000 1.049 1310 K CA 1.610 57.943 56.287 0.077 0.000 0.931 1310 K CB -0.187 32.343 32.500 0.051 0.000 0.714 1310 K HN 0.280 nan 8.250 nan 0.000 0.440 1311 A N 1.376 124.255 122.820 0.098 0.000 1.930 1311 A HA -0.069 4.251 4.320 0.001 0.000 0.217 1311 A C 2.313 179.949 177.584 0.087 0.000 1.175 1311 A CA 1.040 53.128 52.037 0.086 0.000 0.627 1311 A CB -0.429 18.627 19.000 0.095 0.000 0.815 1311 A HN 0.306 nan 8.150 nan 0.000 0.443 1312 L N -0.692 120.605 121.223 0.124 0.000 2.056 1312 L HA -0.135 4.206 4.340 0.001 0.000 0.207 1312 L C 2.503 179.436 176.870 0.105 0.000 1.078 1312 L CA 0.963 55.878 54.840 0.125 0.000 0.749 1312 L CB -0.501 41.682 42.059 0.206 0.000 0.901 1312 L HN 0.229 nan 8.230 nan 0.000 0.433 1313 V N -0.395 119.581 119.914 0.102 0.000 2.358 1313 V HA -0.271 3.849 4.120 0.001 0.000 0.246 1313 V C 2.105 178.226 176.094 0.046 0.000 1.047 1313 V CA 1.776 64.114 62.300 0.062 0.000 1.035 1313 V CB -0.528 31.321 31.823 0.043 0.000 0.658 1313 V HN 0.414 nan 8.190 nan 0.000 0.452 1314 D N -0.198 120.230 120.400 0.046 0.000 2.123 1314 D HA -0.168 4.473 4.640 0.001 0.000 0.196 1314 D C 2.416 178.734 176.300 0.030 0.000 0.992 1314 D CA 1.826 55.846 54.000 0.034 0.000 0.833 1314 D CB -0.305 40.515 40.800 0.034 0.000 0.954 1314 D HN 0.413 nan 8.370 nan 0.000 0.455 1315 S N -0.328 115.393 115.700 0.035 0.000 2.356 1315 S HA -0.082 4.389 4.470 0.001 0.000 0.223 1315 S C 2.120 176.733 174.600 0.021 0.000 1.032 1315 S CA 0.664 58.880 58.200 0.026 0.000 1.005 1315 S CB -0.279 62.938 63.200 0.029 0.000 0.867 1315 S HN 0.188 nan 8.310 nan 0.000 0.449 1316 L N 0.992 122.233 121.223 0.029 0.000 2.083 1316 L HA -0.070 4.271 4.340 0.001 0.000 0.209 1316 L C 2.879 179.762 176.870 0.021 0.000 1.083 1316 L CA 1.459 56.314 54.840 0.025 0.000 0.752 1316 L CB -0.772 41.307 42.059 0.034 0.000 0.899 1316 L HN 0.421 nan 8.230 nan 0.000 0.433 1317 S N 0.339 116.052 115.700 0.021 0.000 2.359 1317 S HA -0.268 4.203 4.470 0.001 0.000 0.224 1317 S C 2.193 176.802 174.600 0.015 0.000 1.035 1317 S CA 1.896 60.106 58.200 0.018 0.000 1.018 1317 S CB -0.158 63.053 63.200 0.018 0.000 0.876 1317 S HN 0.488 nan 8.310 nan 0.000 0.448 1318 R N -0.232 120.276 120.500 0.014 0.000 2.093 1318 R HA 0.101 4.442 4.340 0.001 0.000 0.224 1318 R C 2.113 178.417 176.300 0.007 0.000 1.101 1318 R CA 0.922 57.028 56.100 0.010 0.000 0.979 1318 R CB -0.422 29.883 30.300 0.009 0.000 0.877 1318 R HN 0.354 nan 8.270 nan 0.000 0.441 1319 L N 0.914 122.140 121.223 0.005 0.000 2.046 1319 L HA -0.041 4.300 4.340 0.001 0.000 0.208 1319 L C 2.266 179.139 176.870 0.005 0.000 1.077 1319 L CA 1.789 56.628 54.840 -0.001 0.000 0.747 1319 L CB -0.679 41.376 42.059 -0.006 0.000 0.896 1319 L HN 0.394 nan 8.230 nan 0.000 0.432 1320 M N -1.344 118.263 119.600 0.011 0.000 2.502 1320 M HA 0.059 4.540 4.480 0.001 0.000 0.243 1320 M C 0.092 176.403 176.300 0.018 0.000 1.130 1320 M CA 0.015 55.325 55.300 0.016 0.000 1.055 1320 M CB 0.232 32.845 32.600 0.021 0.000 1.457 1320 M HN 0.112 nan 8.290 nan 0.000 0.488 1321 R N 1.380 121.889 120.500 0.015 0.000 3.264 1321 R HA -0.144 4.196 4.340 0.001 0.000 0.251 1321 R C -1.294 175.016 176.300 0.016 0.000 0.971 1321 R CA 0.346 56.455 56.100 0.014 0.000 0.658 1321 R CB -2.404 27.904 30.300 0.014 0.000 1.095 1321 R HN 0.372 nan 8.270 nan 0.000 0.443 1322 L N 0.530 121.763 121.223 0.016 0.000 2.354 1322 L HA 0.626 4.967 4.340 0.001 0.000 0.269 1322 L C -1.845 175.033 176.870 0.014 0.000 1.005 1322 L CA -2.492 52.358 54.840 0.016 0.000 0.819 1322 L CB 1.809 43.879 42.059 0.018 0.000 1.311 1322 L HN -0.108 nan 8.230 nan 0.000 0.423 1323 P HA 0.086 nan 4.420 nan 0.000 0.274 1323 P C -0.220 177.086 177.300 0.010 0.000 1.246 1323 P CA -0.400 62.706 63.100 0.011 0.000 0.795 1323 P CB 0.829 32.535 31.700 0.010 0.000 1.006 1324 Q N 0.678 120.483 119.800 0.009 0.000 2.170 1324 Q HA -0.156 4.184 4.340 0.001 0.000 0.203 1324 Q C 1.392 177.394 176.000 0.003 0.000 0.976 1324 Q CA 1.736 57.543 55.803 0.007 0.000 0.858 1324 Q CB -0.233 28.510 28.738 0.008 0.000 0.907 1324 Q HN 0.639 nan 8.270 nan 0.000 0.433 1325 D N -0.613 119.789 120.400 0.003 0.000 2.371 1325 D HA -0.141 4.499 4.640 0.001 0.000 0.221 1325 D C 1.050 177.351 176.300 0.001 0.000 0.986 1325 D CA 0.485 54.485 54.000 0.000 0.000 0.899 1325 D CB 0.030 40.830 40.800 0.001 0.000 0.902 1325 D HN 0.046 nan 8.370 nan 0.000 0.530 1326 R N 0.273 120.776 120.500 0.005 0.000 2.468 1326 R HA 0.257 4.598 4.340 0.001 0.000 0.280 1326 R C -0.035 176.271 176.300 0.009 0.000 0.963 1326 R CA -0.333 55.772 56.100 0.008 0.000 1.083 1326 R CB 0.927 31.234 30.300 0.012 0.000 1.200 1326 R HN 0.206 nan 8.270 nan 0.000 0.541 1327 I N 0.888 121.461 120.570 0.005 0.000 2.359 1327 I HA 0.268 4.439 4.170 0.001 0.000 0.284 1327 I C 0.462 176.573 176.117 -0.010 0.000 1.018 1327 I CA -0.532 60.771 61.300 0.004 0.000 1.173 1327 I CB 1.373 39.379 38.000 0.009 0.000 1.326 1327 I HN -0.041 nan 8.210 nan 0.000 0.462 1328 G N 7.229 116.022 108.800 -0.012 0.000 2.655 1328 G HA2 0.493 4.453 3.960 0.001 0.000 0.334 1328 G HA3 0.493 4.453 3.960 0.001 0.000 0.334 1328 G C -1.035 173.837 174.900 -0.048 0.000 1.099 1328 G CA -0.262 44.820 45.100 -0.030 0.000 1.075 1328 G HN 0.404 nan 8.290 nan 0.000 0.463 1329 L N 3.513 124.677 121.223 -0.097 0.000 2.325 1329 L HA 0.797 5.137 4.340 0.001 0.000 0.281 1329 L C 0.235 176.903 176.870 -0.337 0.000 1.004 1329 L CA -0.425 54.325 54.840 -0.150 0.000 0.823 1329 L CB 1.886 43.880 42.059 -0.107 0.000 1.236 1329 L HN 0.450 nan 8.230 nan 0.000 0.415 1330 T N 1.068 115.444 114.554 -0.296 0.000 2.907 1330 T HA 0.745 5.095 4.350 0.001 0.000 0.292 1330 T C -0.674 173.867 174.700 -0.265 0.000 1.043 1330 T CA -0.514 61.358 62.100 -0.380 0.000 1.003 1330 T CB 1.234 70.008 68.868 -0.157 0.000 1.084 1330 T HN 0.206 nan 8.240 nan 0.000 0.483 1331 F N 0.922 120.886 119.950 0.024 0.000 2.495 1331 F HA 0.755 5.283 4.527 0.001 0.000 0.327 1331 F C 0.435 176.249 175.800 0.023 0.000 1.103 1331 F CA -1.257 56.758 58.000 0.025 0.000 0.949 1331 F CB 1.956 40.972 39.000 0.027 0.000 1.142 1331 F HN 0.423 nan 8.300 nan 0.000 0.457 1332 K N 0.721 121.249 120.400 0.213 0.000 2.508 1332 K HA 0.499 4.820 4.320 0.001 0.000 0.260 1332 K C -0.334 176.325 176.600 0.098 0.000 0.949 1332 K CA -0.728 55.633 56.287 0.124 0.000 0.834 1332 K CB 2.434 34.985 32.500 0.085 0.000 1.365 1332 K HN 0.752 nan 8.250 nan 0.000 0.437 1333 T N -2.410 112.186 114.554 0.070 0.000 2.810 1333 T HA 0.124 4.474 4.350 0.001 0.000 0.277 1333 T C 1.148 175.876 174.700 0.046 0.000 0.973 1333 T CA -0.153 61.978 62.100 0.052 0.000 0.949 1333 T CB 0.739 69.630 68.868 0.039 0.000 1.075 1333 T HN 0.528 nan 8.240 nan 0.000 0.537 1334 S N -1.069 114.655 115.700 0.039 0.000 2.540 1334 S HA 0.146 4.616 4.470 0.001 0.000 0.218 1334 S C 0.392 175.007 174.600 0.025 0.000 0.977 1334 S CA -0.074 58.146 58.200 0.033 0.000 0.918 1334 S CB -0.638 62.581 63.200 0.032 0.000 0.806 1334 S HN 0.744 nan 8.310 nan 0.000 0.496 1335 E N 0.438 120.653 120.200 0.026 0.000 2.586 1335 E HA -0.211 4.140 4.350 0.001 0.000 0.259 1335 E C 0.951 177.561 176.600 0.018 0.000 1.107 1335 E CA 1.009 57.421 56.400 0.021 0.000 0.754 1335 E CB -2.051 27.660 29.700 0.019 0.000 1.335 1335 E HN 1.193 nan 8.360 nan 0.000 0.411 1336 G N -1.075 107.737 108.800 0.020 0.000 2.176 1336 G HA2 -0.387 3.574 3.960 0.001 0.000 0.253 1336 G HA3 -0.387 3.574 3.960 0.001 0.000 0.253 1336 G C 0.786 175.697 174.900 0.017 0.000 0.979 1336 G CA 0.491 45.602 45.100 0.019 0.000 0.641 1336 G HN 0.309 nan 8.290 nan 0.000 0.530 1337 L N 0.645 121.877 121.223 0.014 0.000 2.109 1337 L HA 0.614 4.955 4.340 0.001 0.000 0.207 1337 L C 2.051 178.922 176.870 0.002 0.000 1.086 1337 L CA 2.797 57.639 54.840 0.005 0.000 0.760 1337 L CB -0.185 41.874 42.059 -0.001 0.000 0.910 1337 L HN 1.046 nan 8.230 nan 0.000 0.437 1338 A N -1.023 121.806 122.820 0.016 0.000 3.355 1338 A HA 0.484 4.804 4.320 0.001 0.000 0.290 1338 A C -1.924 175.713 177.584 0.089 0.000 0.973 1338 A CA -0.541 51.515 52.037 0.031 0.000 0.933 1338 A CB -0.129 18.864 19.000 -0.012 0.000 1.138 1338 A HN 0.166 nan 8.150 nan 0.000 0.490 1339 P HA -0.014 nan 4.420 nan 0.000 0.233 1339 P C 0.572 177.919 177.300 0.078 0.000 1.167 1339 P CA 0.946 64.086 63.100 0.067 0.000 0.770 1339 P CB 0.297 32.024 31.700 0.045 0.000 0.837 1340 S N -1.495 114.285 115.700 0.134 0.000 2.664 1340 S HA 0.211 4.682 4.470 0.001 0.000 0.245 1340 S C 0.279 174.866 174.600 -0.021 0.000 1.019 1340 S CA -0.494 57.741 58.200 0.060 0.000 0.996 1340 S CB -0.244 62.974 63.200 0.029 0.000 0.878 1340 S HN 0.284 nan 8.310 nan 0.000 0.493 1341 H N -0.137 118.945 119.070 0.020 0.000 2.928 1341 H HA 0.565 5.121 4.556 0.001 0.000 0.371 1341 H C -1.340 174.007 175.328 0.031 0.000 1.186 1341 H CA -0.687 55.378 56.048 0.030 0.000 1.134 1341 H CB 2.181 31.957 29.762 0.024 0.000 1.824 1341 H HN 0.088 nan 8.280 nan 0.000 0.554 1342 V N 2.069 122.085 119.914 0.170 0.000 2.513 1342 V HA 0.304 4.425 4.120 0.001 0.000 0.299 1342 V C -1.072 175.099 176.094 0.129 0.000 1.035 1342 V CA -0.312 62.059 62.300 0.119 0.000 0.889 1342 V CB 1.764 33.635 31.823 0.080 0.000 0.988 1342 V HN 0.739 nan 8.190 nan 0.000 0.440 1343 Q N 4.537 124.394 119.800 0.095 0.000 2.375 1343 Q HA 0.857 5.198 4.340 0.001 0.000 0.271 1343 Q C -0.961 175.078 176.000 0.065 0.000 1.074 1343 Q CA -0.678 55.168 55.803 0.071 0.000 0.808 1343 Q CB 2.456 31.224 28.738 0.050 0.000 1.327 1343 Q HN 0.971 nan 8.270 nan 0.000 0.441 1344 A N 2.209 125.058 122.820 0.049 0.000 2.475 1344 A HA 0.823 5.143 4.320 0.001 0.000 0.301 1344 A C -1.167 176.415 177.584 -0.002 0.000 1.059 1344 A CA -0.729 51.332 52.037 0.041 0.000 0.710 1344 A CB 1.537 20.566 19.000 0.047 0.000 1.288 1344 A HN 0.696 nan 8.150 nan 0.000 0.408 1345 R N 0.427 120.923 120.500 -0.007 0.000 2.538 1345 R HA 0.691 5.032 4.340 0.001 0.000 0.292 1345 R C -1.017 175.250 176.300 -0.055 0.000 1.008 1345 R CA -0.467 55.589 56.100 -0.073 0.000 0.896 1345 R CB 2.417 32.739 30.300 0.036 0.000 1.187 1345 R HN 0.988 nan 8.270 nan 0.000 0.440 1346 A N 2.472 125.193 122.820 -0.165 0.000 2.449 1346 A HA 0.692 5.013 4.320 0.001 0.000 0.302 1346 A C -1.020 176.566 177.584 0.004 0.000 1.048 1346 A CA -0.636 51.372 52.037 -0.048 0.000 0.708 1346 A CB 1.895 20.872 19.000 -0.039 0.000 1.274 1346 A HN 0.362 nan 8.150 nan 0.000 0.410 1347 V N 2.199 122.177 119.914 0.107 0.000 2.555 1347 V HA 0.669 4.790 4.120 0.001 0.000 0.302 1347 V C -0.030 176.115 176.094 0.085 0.000 1.038 1347 V CA -0.440 61.952 62.300 0.152 0.000 0.887 1347 V CB 1.569 33.496 31.823 0.173 0.000 0.991 1347 V HN 1.144 nan 8.190 nan 0.000 0.434 1348 V N 3.194 123.156 119.914 0.079 0.000 2.864 1348 V HA 0.854 4.974 4.120 0.001 0.000 0.314 1348 V C -1.024 175.105 176.094 0.057 0.000 1.073 1348 V CA -0.993 61.344 62.300 0.062 0.000 0.956 1348 V CB 1.921 33.781 31.823 0.062 0.000 1.023 1348 V HN 0.682 nan 8.190 nan 0.000 0.435 1349 L N 3.801 125.053 121.223 0.048 0.000 2.385 1349 L HA 0.875 5.216 4.340 0.001 0.000 0.273 1349 L C -1.252 175.646 176.870 0.046 0.000 0.990 1349 L CA -0.233 54.631 54.840 0.039 0.000 0.821 1349 L CB 1.594 43.671 42.059 0.030 0.000 1.279 1349 L HN 0.786 nan 8.230 nan 0.000 0.412 1350 L N 4.026 125.278 121.223 0.048 0.000 2.370 1350 L HA 0.805 5.145 4.340 0.001 0.000 0.266 1350 L C -0.674 176.227 176.870 0.053 0.000 1.002 1350 L CA -0.513 54.367 54.840 0.068 0.000 0.818 1350 L CB 1.883 44.016 42.059 0.125 0.000 1.325 1350 L HN 0.675 nan 8.230 nan 0.000 0.418 1351 D N 0.000 120.434 120.400 0.057 0.000 6.856 1351 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1351 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1351 D CB 0.000 40.828 40.800 0.047 0.000 0.688 1351 D HN 0.000 nan 8.370 nan 0.000 0.683