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 1xap_1_A DATA FIRST_RESID 175 DATA SEQUENCE AELDDLTEKI RKAHQETFPS LCQLGKYTTN SSADHRVRLD LGLWDKFSEL DATA SEQUENCE ATKCIIKIVE FAKRLPGFTG LTIADQITLL KAACLDILIL RICTRYTPEQ DATA SEQUENCE DTMTFSDGLT LNRTQMHNAG FGPLTDLVFT FANQLLPLEM DDTETGLLSA DATA SEQUENCE ICLICGDRQD LEEPTKVDKL QEPLLEALKI YIRKRRPXXX HMFPKILMKI DATA SEQUENCE TDLRSISAKG AERVITLKME IPGSMPPLIQ EMLEN 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.592 177.584 0.014 0.000 1.274 175 A CA 0.000 52.044 52.037 0.011 0.000 0.836 175 A CB 0.000 19.005 19.000 0.008 0.000 0.831 176 E N -0.192 120.015 120.200 0.012 0.000 2.285 176 E HA 0.296 4.646 4.350 -0.000 0.000 0.194 176 E C 1.692 178.302 176.600 0.016 0.000 0.997 176 E CA 1.515 57.923 56.400 0.012 0.000 0.845 176 E CB -0.334 29.372 29.700 0.010 0.000 0.782 176 E HN 0.635 nan 8.360 nan 0.000 0.491 177 L N 0.743 121.977 121.223 0.018 0.000 2.307 177 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 177 L C 1.270 178.161 176.870 0.034 0.000 1.099 177 L CA 1.580 56.434 54.840 0.023 0.000 0.816 177 L CB 0.325 42.397 42.059 0.021 0.000 0.952 177 L HN 0.205 nan 8.230 nan 0.000 0.455 178 D N -1.078 119.343 120.400 0.034 0.000 2.183 178 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 178 D C 1.684 178.010 176.300 0.043 0.000 0.969 178 D CA 1.029 55.057 54.000 0.047 0.000 0.842 178 D CB 0.089 40.911 40.800 0.037 0.000 0.957 178 D HN 0.331 nan 8.370 nan 0.000 0.484 179 D N -0.473 119.945 120.400 0.030 0.000 2.149 179 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 179 D C 1.823 178.137 176.300 0.023 0.000 0.972 179 D CA 0.434 54.449 54.000 0.025 0.000 0.835 179 D CB 0.039 40.850 40.800 0.018 0.000 0.966 179 D HN 0.056 nan 8.370 nan 0.000 0.476 180 L N 0.133 121.369 121.223 0.021 0.000 2.056 180 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 180 L C 2.154 179.034 176.870 0.016 0.000 1.078 180 L CA 1.790 56.639 54.840 0.015 0.000 0.749 180 L CB -1.041 41.027 42.059 0.015 0.000 0.901 180 L HN 0.000 nan 8.230 nan 0.000 0.433 181 T N -0.669 113.904 114.554 0.031 0.000 2.708 181 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 181 T C 1.750 176.469 174.700 0.031 0.000 1.037 181 T CA 1.733 63.852 62.100 0.031 0.000 1.146 181 T CB -0.229 68.686 68.868 0.078 0.000 0.865 181 T HN 0.489 nan 8.240 nan 0.000 0.435 182 E N 0.907 121.136 120.200 0.047 0.000 2.110 182 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 182 E C 2.100 178.722 176.600 0.037 0.000 0.988 182 E CA 0.979 57.409 56.400 0.050 0.000 0.804 182 E CB 0.042 29.772 29.700 0.050 0.000 0.745 182 E HN 0.430 nan 8.360 nan 0.000 0.458 183 K N -0.106 120.307 120.400 0.022 0.000 2.097 183 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 183 K C 2.049 178.649 176.600 -0.000 0.000 1.050 183 K CA 0.986 57.278 56.287 0.007 0.000 0.938 183 K CB -0.023 32.473 32.500 -0.007 0.000 0.718 183 K HN 0.123 nan 8.250 nan 0.000 0.442 184 I N 1.105 121.676 120.570 0.001 0.000 2.286 184 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 184 I C 2.468 178.649 176.117 0.106 0.000 1.104 184 I CA 1.125 62.433 61.300 0.013 0.000 1.397 184 I CB -0.304 37.702 38.000 0.010 0.000 1.072 184 I HN 0.068 nan 8.210 nan 0.000 0.417 185 R N 0.725 121.267 120.500 0.070 0.000 2.083 185 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 185 R C 2.167 178.562 176.300 0.158 0.000 1.137 185 R CA 1.467 57.628 56.100 0.102 0.000 0.951 185 R CB -0.037 30.297 30.300 0.056 0.000 0.851 185 R HN 0.091 nan 8.270 nan 0.000 0.434 186 K N 0.345 120.809 120.400 0.107 0.000 2.057 186 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 186 K C 2.039 178.712 176.600 0.121 0.000 1.049 186 K CA 1.409 57.753 56.287 0.096 0.000 0.931 186 K CB -0.515 32.019 32.500 0.057 0.000 0.714 186 K HN 0.324 nan 8.250 nan 0.000 0.440 187 A N 0.772 123.665 122.820 0.121 0.000 1.908 187 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 187 A C 2.153 179.981 177.584 0.406 0.000 1.181 187 A CA 2.153 54.274 52.037 0.140 0.000 0.627 187 A CB -0.719 18.206 19.000 -0.124 0.000 0.818 187 A HN 0.461 nan 8.150 nan 0.000 0.445 188 H N -0.413 118.885 119.070 0.380 0.000 2.284 188 H HA -0.061 4.495 4.556 -0.000 0.000 0.304 188 H C 2.175 177.621 175.328 0.197 0.000 1.069 188 H CA 2.127 58.339 56.048 0.273 0.000 1.327 188 H CB -0.329 29.508 29.762 0.125 0.000 1.387 188 H HN 0.561 nan 8.280 nan 0.000 0.498 189 Q N 0.156 120.003 119.800 0.078 0.000 2.112 189 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 189 Q C 2.140 178.144 176.000 0.007 0.000 0.987 189 Q CA 1.924 57.738 55.803 0.018 0.000 0.858 189 Q CB -0.077 28.711 28.738 0.083 0.000 0.905 189 Q HN 0.691 nan 8.270 nan 0.000 0.420 190 E N -0.272 119.957 120.200 0.048 0.000 2.274 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 190 E C 1.538 178.161 176.600 0.038 0.000 0.996 190 E CA 1.462 57.886 56.400 0.040 0.000 0.840 190 E CB 0.124 29.855 29.700 0.052 0.000 0.772 190 E HN 0.441 nan 8.360 nan 0.000 0.491 191 T N -2.223 112.367 114.554 0.060 0.000 3.085 191 T HA 0.153 4.503 4.350 -0.000 0.000 0.264 191 T C -0.114 174.626 174.700 0.066 0.000 1.019 191 T CA -0.490 61.653 62.100 0.071 0.000 0.910 191 T CB -0.037 68.918 68.868 0.145 0.000 1.059 191 T HN 0.037 nan 8.240 nan 0.000 0.542 192 F N 2.392 122.216 119.950 -0.210 0.000 2.902 192 F HA 0.514 5.041 4.527 -0.000 0.000 0.368 192 F C -3.099 172.585 175.800 -0.193 0.000 1.202 192 F CA -2.434 55.411 58.000 -0.258 0.000 1.109 192 F CB 1.598 40.282 39.000 -0.526 0.000 1.418 192 F HN -0.140 nan 8.300 nan 0.000 0.527 193 P HA 0.066 nan 4.420 nan 0.000 0.267 193 P C -0.343 176.631 177.300 -0.544 0.000 1.209 193 P CA 0.293 63.149 63.100 -0.408 0.000 0.763 193 P CB 1.171 32.694 31.700 -0.296 0.000 0.816 194 S N 2.552 118.117 115.700 -0.225 0.000 2.584 194 S HA 0.055 4.525 4.470 -0.000 0.000 0.270 194 S C 1.232 175.766 174.600 -0.110 0.000 1.346 194 S CA -0.541 57.603 58.200 -0.093 0.000 1.018 194 S CB 0.032 63.243 63.200 0.018 0.000 0.899 194 S HN 0.388 nan 8.310 nan 0.000 0.542 195 L N 4.279 125.476 121.223 -0.044 0.000 2.083 195 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 195 L C 2.517 179.368 176.870 -0.030 0.000 1.083 195 L CA 2.239 57.053 54.840 -0.043 0.000 0.752 195 L CB -1.000 41.054 42.059 -0.010 0.000 0.899 195 L HN 0.976 nan 8.230 nan 0.000 0.433 196 C N -0.972 118.320 119.300 -0.013 0.000 2.456 196 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 196 C C 1.925 176.908 174.990 -0.012 0.000 1.427 196 C CA 0.273 59.286 59.018 -0.008 0.000 1.778 196 C CB -1.760 25.983 27.740 0.004 0.000 1.842 196 C HN 0.732 nan 8.230 nan 0.000 0.531 197 Q N -0.263 119.523 119.800 -0.023 0.000 2.225 197 Q HA 0.587 4.927 4.340 -0.000 0.000 0.259 197 Q C -0.612 175.368 176.000 -0.033 0.000 0.872 197 Q CA -0.308 55.480 55.803 -0.024 0.000 1.042 197 Q CB 0.087 28.809 28.738 -0.026 0.000 1.142 197 Q HN 0.486 nan 8.270 nan 0.000 0.463 198 L N 0.533 121.739 121.223 -0.029 0.000 2.401 198 L HA 0.670 5.010 4.340 -0.000 0.000 0.266 198 L C -0.334 176.542 176.870 0.010 0.000 0.991 198 L CA -0.504 54.324 54.840 -0.020 0.000 0.818 198 L CB 2.219 44.250 42.059 -0.046 0.000 1.321 198 L HN 0.221 nan 8.230 nan 0.000 0.413 199 G N 3.231 112.053 108.800 0.037 0.000 2.457 199 G HA2 0.314 4.274 3.960 -0.000 0.000 0.316 199 G HA3 0.314 4.274 3.960 -0.000 0.000 0.316 199 G C -0.393 174.576 174.900 0.115 0.000 1.030 199 G CA -0.485 44.652 45.100 0.061 0.000 1.073 199 G HN 0.573 nan 8.290 nan 0.000 0.430 200 K N 1.545 121.995 120.400 0.083 0.000 2.350 200 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 200 K C -0.661 176.034 176.600 0.159 0.000 1.027 200 K CA -0.007 56.328 56.287 0.079 0.000 0.969 200 K CB 0.738 33.251 32.500 0.022 0.000 0.954 200 K HN 0.707 nan 8.250 nan 0.000 0.474 201 Y N -1.338 118.984 120.300 0.038 0.000 2.492 201 Y HA 0.488 5.038 4.550 -0.000 0.000 0.346 201 Y C -0.400 175.532 175.900 0.053 0.000 0.997 201 Y CA -1.144 56.978 58.100 0.037 0.000 1.025 201 Y CB 1.256 39.734 38.460 0.030 0.000 1.263 201 Y HN 0.652 nan 8.280 nan 0.000 0.454 202 T N -0.464 114.162 114.554 0.120 0.000 2.870 202 T HA 0.792 5.142 4.350 -0.000 0.000 0.277 202 T C -0.597 174.176 174.700 0.120 0.000 1.000 202 T CA -0.503 61.623 62.100 0.042 0.000 0.982 202 T CB 1.731 70.629 68.868 0.051 0.000 1.249 202 T HN 1.004 nan 8.240 nan 0.000 0.589 203 T N -0.199 114.404 114.554 0.082 0.000 2.894 203 T HA 0.440 4.790 4.350 -0.000 0.000 0.309 203 T C -0.574 174.171 174.700 0.075 0.000 1.208 203 T CA -0.636 61.523 62.100 0.097 0.000 1.016 203 T CB 1.148 70.076 68.868 0.101 0.000 1.192 203 T HN 0.826 nan 8.240 nan 0.000 0.491 204 N N 1.062 119.805 118.700 0.072 0.000 2.235 204 N HA 0.190 4.930 4.740 -0.000 0.000 0.209 204 N C -0.200 175.350 175.510 0.066 0.000 1.122 204 N CA -0.492 52.596 53.050 0.064 0.000 0.845 204 N CB 0.416 38.937 38.487 0.056 0.000 1.004 204 N HN 0.276 nan 8.380 nan 0.000 0.499 205 S N 1.200 116.943 115.700 0.071 0.000 2.481 205 S HA 0.100 4.570 4.470 -0.000 0.000 0.282 205 S C 0.479 175.128 174.600 0.081 0.000 1.243 205 S CA 0.004 58.248 58.200 0.073 0.000 1.078 205 S CB 0.039 63.285 63.200 0.077 0.000 0.916 205 S HN 0.587 nan 8.310 nan 0.000 0.495 206 S N 1.287 117.036 115.700 0.082 0.000 3.425 206 S HA -0.323 4.147 4.470 -0.000 0.000 0.377 206 S C 1.056 175.717 174.600 0.101 0.000 0.989 206 S CA 0.421 58.681 58.200 0.100 0.000 1.183 206 S CB -1.956 61.306 63.200 0.102 0.000 0.908 206 S HN 1.067 nan 8.310 nan 0.000 0.472 207 A N 0.688 123.560 122.820 0.088 0.000 1.969 207 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 207 A C 1.733 179.339 177.584 0.036 0.000 1.169 207 A CA 1.327 53.402 52.037 0.064 0.000 0.635 207 A CB -0.198 18.835 19.000 0.056 0.000 0.810 207 A HN 0.701 nan 8.150 nan 0.000 0.445 208 D N -1.695 118.738 120.400 0.054 0.000 2.479 208 D HA 0.217 4.857 4.640 -0.000 0.000 0.218 208 D C -0.822 175.324 176.300 -0.256 0.000 1.177 208 D CA 0.139 54.098 54.000 -0.069 0.000 0.830 208 D CB 0.183 40.937 40.800 -0.077 0.000 1.014 208 D HN 0.540 nan 8.370 nan 0.000 0.503 209 H N -0.183 118.878 119.070 -0.015 0.000 2.782 209 H HA 0.358 4.914 4.556 -0.000 0.000 0.347 209 H C -0.190 175.121 175.328 -0.029 0.000 1.038 209 H CA -0.549 55.484 56.048 -0.025 0.000 1.255 209 H CB 1.449 31.205 29.762 -0.009 0.000 1.623 209 H HN -0.294 nan 8.280 nan 0.000 0.525 210 R N 2.023 122.525 120.500 0.003 0.000 2.438 210 R HA 0.407 4.747 4.340 -0.000 0.000 0.287 210 R C -0.341 175.991 176.300 0.053 0.000 1.077 210 R CA -0.454 55.604 56.100 -0.070 0.000 1.034 210 R CB 0.744 30.823 30.300 -0.368 0.000 0.993 210 R HN 0.422 nan 8.270 nan 0.000 0.459 211 V N -0.363 119.645 119.914 0.156 0.000 3.102 211 V HA 0.391 4.511 4.120 -0.000 0.000 0.312 211 V C 1.189 177.406 176.094 0.206 0.000 1.135 211 V CA -1.116 61.272 62.300 0.147 0.000 1.022 211 V CB 2.160 34.046 31.823 0.105 0.000 1.056 211 V HN 0.735 nan 8.190 nan 0.000 0.436 212 R N 0.052 120.621 120.500 0.116 0.000 2.094 212 R HA 0.155 4.495 4.340 -0.000 0.000 0.239 212 R C 0.060 176.368 176.300 0.012 0.000 1.137 212 R CA 2.041 58.181 56.100 0.065 0.000 0.943 212 R CB -0.069 30.243 30.300 0.020 0.000 0.850 212 R HN 0.665 nan 8.270 nan 0.000 0.433 213 L N 0.453 121.688 121.223 0.020 0.000 2.676 213 L HA 0.136 4.476 4.340 -0.000 0.000 0.262 213 L C -1.957 174.945 176.870 0.054 0.000 0.932 213 L CA -0.617 54.226 54.840 0.005 0.000 0.932 213 L CB 2.000 44.015 42.059 -0.073 0.000 1.355 213 L HN 0.023 nan 8.230 nan 0.000 0.421 214 D N 5.275 125.736 120.400 0.100 0.000 2.411 214 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 214 D C 1.162 177.559 176.300 0.161 0.000 1.156 214 D CA -0.256 53.812 54.000 0.115 0.000 0.874 214 D CB 1.225 42.097 40.800 0.121 0.000 1.034 214 D HN 0.563 nan 8.370 nan 0.000 0.502 215 L N 3.091 124.399 121.223 0.141 0.000 2.129 215 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 215 L C 2.377 179.377 176.870 0.217 0.000 1.087 215 L CA 1.487 56.448 54.840 0.202 0.000 0.757 215 L CB -0.279 41.861 42.059 0.135 0.000 0.896 215 L HN 0.486 nan 8.230 nan 0.000 0.434 216 G N -0.223 108.664 108.800 0.145 0.000 2.402 216 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 216 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 216 G C 1.483 176.451 174.900 0.113 0.000 1.162 216 G CA 0.329 45.496 45.100 0.110 0.000 0.777 216 G HN 0.130 nan 8.290 nan 0.000 0.539 217 L N -0.260 121.048 121.223 0.141 0.000 2.109 217 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 217 L C 2.371 179.359 176.870 0.196 0.000 1.086 217 L CA 0.799 55.721 54.840 0.137 0.000 0.760 217 L CB -0.791 41.354 42.059 0.143 0.000 0.910 217 L HN 0.564 nan 8.230 nan 0.000 0.437 218 W N 0.814 122.174 121.300 0.100 0.000 2.358 218 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 218 W C 1.686 178.269 176.519 0.107 0.000 1.208 218 W CA 1.422 58.857 57.345 0.151 0.000 1.274 218 W CB -0.026 29.493 29.460 0.099 0.000 1.138 218 W HN 0.235 nan 8.180 nan 0.000 0.515 219 D N 0.899 121.245 120.400 -0.089 0.000 2.117 219 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 219 D C 1.865 178.007 176.300 -0.262 0.000 0.987 219 D CA 1.796 55.659 54.000 -0.227 0.000 0.829 219 D CB -0.343 40.437 40.800 -0.034 0.000 0.961 219 D HN 0.091 nan 8.370 nan 0.000 0.460 220 K N 0.328 120.642 120.400 -0.143 0.000 2.025 220 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 220 K C 1.931 178.386 176.600 -0.242 0.000 1.049 220 K CA 0.562 56.761 56.287 -0.147 0.000 0.933 220 K CB -0.713 31.745 32.500 -0.070 0.000 0.714 220 K HN 0.058 nan 8.250 nan 0.000 0.438 221 F N 1.284 120.999 119.950 -0.391 0.000 2.075 221 F HA -0.199 4.329 4.527 0.000 0.000 0.297 221 F C 2.073 177.584 175.800 -0.481 0.000 1.113 221 F CA 2.223 59.945 58.000 -0.463 0.000 1.218 221 F CB -1.029 37.813 39.000 -0.264 0.000 0.984 221 F HN 0.171 nan 8.300 nan 0.000 0.472 222 S N -0.440 114.621 115.700 -1.064 0.000 2.399 222 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 222 S C 2.054 176.244 174.600 -0.683 0.000 1.022 222 S CA 1.210 58.697 58.200 -1.188 0.000 0.983 222 S CB -0.974 61.324 63.200 -1.503 0.000 0.803 222 S HN 0.722 nan 8.310 nan 0.000 0.480 223 E N 1.363 121.260 120.200 -0.506 0.000 2.051 223 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 223 E C 2.013 178.454 176.600 -0.265 0.000 0.991 223 E CA 1.293 57.508 56.400 -0.308 0.000 0.799 223 E CB -0.271 29.294 29.700 -0.225 0.000 0.748 223 E HN 0.601 nan 8.360 nan 0.000 0.449 224 L N 0.412 121.461 121.223 -0.291 0.000 2.201 224 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 224 L C 2.594 179.360 176.870 -0.174 0.000 1.105 224 L CA 0.853 55.582 54.840 -0.186 0.000 0.775 224 L CB -0.329 41.620 42.059 -0.183 0.000 0.913 224 L HN 0.214 nan 8.230 nan 0.000 0.440 225 A N -0.520 122.086 122.820 -0.358 0.000 1.898 225 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 225 A C 2.380 179.852 177.584 -0.187 0.000 1.181 225 A CA 2.240 54.088 52.037 -0.315 0.000 0.620 225 A CB -0.823 17.818 19.000 -0.598 0.000 0.819 225 A HN 0.344 nan 8.150 nan 0.000 0.442 226 T N -0.019 114.411 114.554 -0.205 0.000 2.746 226 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 226 T C 1.924 176.579 174.700 -0.076 0.000 1.039 226 T CA 1.773 63.795 62.100 -0.129 0.000 1.142 226 T CB -0.181 68.606 68.868 -0.133 0.000 0.866 226 T HN 0.547 nan 8.240 nan 0.000 0.444 227 K N 0.125 120.481 120.400 -0.073 0.000 2.097 227 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 227 K C 2.629 179.226 176.600 -0.006 0.000 1.050 227 K CA 0.969 57.235 56.287 -0.034 0.000 0.938 227 K CB -0.411 32.071 32.500 -0.030 0.000 0.718 227 K HN 0.297 nan 8.250 nan 0.000 0.442 228 C N 0.970 120.271 119.300 0.002 0.000 2.450 228 C HA 0.018 4.478 4.460 -0.000 0.000 0.279 228 C C 2.420 177.428 174.990 0.029 0.000 1.335 228 C CA 0.203 59.245 59.018 0.040 0.000 1.749 228 C CB -0.766 27.023 27.740 0.081 0.000 1.963 228 C HN 0.368 nan 8.230 nan 0.000 0.501 229 I N 0.752 121.324 120.570 0.003 0.000 2.179 229 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 229 I C 2.284 178.412 176.117 0.018 0.000 1.088 229 I CA 1.817 63.120 61.300 0.006 0.000 1.357 229 I CB -0.368 37.624 38.000 -0.014 0.000 1.051 229 I HN 0.308 nan 8.210 nan 0.000 0.409 230 I N 0.353 120.930 120.570 0.011 0.000 2.208 230 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 230 I C 2.456 178.595 176.117 0.036 0.000 1.097 230 I CA 1.189 62.501 61.300 0.020 0.000 1.363 230 I CB -0.461 37.544 38.000 0.009 0.000 1.051 230 I HN 0.166 nan 8.210 nan 0.000 0.413 231 K N 0.760 121.185 120.400 0.041 0.000 2.148 231 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 231 K C 2.020 178.675 176.600 0.092 0.000 1.050 231 K CA 1.295 57.620 56.287 0.063 0.000 0.942 231 K CB -0.282 32.256 32.500 0.063 0.000 0.724 231 K HN 0.379 nan 8.250 nan 0.000 0.446 232 I N 0.470 121.082 120.570 0.071 0.000 2.315 232 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 232 I C 2.125 178.308 176.117 0.110 0.000 1.117 232 I CA 0.674 62.024 61.300 0.084 0.000 1.404 232 I CB -0.140 37.880 38.000 0.033 0.000 1.071 232 I HN -0.177 nan 8.210 nan 0.000 0.419 233 V N 0.536 120.489 119.914 0.064 0.000 2.407 233 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 233 V C 2.440 178.550 176.094 0.028 0.000 1.055 233 V CA 1.950 64.276 62.300 0.042 0.000 1.049 233 V CB -0.634 31.222 31.823 0.054 0.000 0.662 233 V HN 0.480 nan 8.190 nan 0.000 0.455 234 E N -0.342 119.893 120.200 0.058 0.000 2.106 234 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 234 E C 2.097 178.725 176.600 0.046 0.000 0.984 234 E CA 1.464 57.894 56.400 0.050 0.000 0.806 234 E CB -0.152 29.586 29.700 0.063 0.000 0.750 234 E HN 0.627 nan 8.360 nan 0.000 0.458 235 F N 1.146 121.060 119.950 -0.060 0.000 2.102 235 F HA -0.179 4.348 4.527 0.000 0.000 0.298 235 F C 2.102 177.802 175.800 -0.166 0.000 1.105 235 F CA 1.723 59.681 58.000 -0.071 0.000 1.239 235 F CB -0.408 38.568 39.000 -0.039 0.000 0.991 235 F HN 0.051 nan 8.300 nan 0.000 0.474 236 A N 0.831 123.473 122.820 -0.296 0.000 1.908 236 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 236 A C 2.220 179.358 177.584 -0.743 0.000 1.181 236 A CA 1.766 53.323 52.037 -0.801 0.000 0.627 236 A CB -0.677 17.749 19.000 -0.957 0.000 0.818 236 A HN 0.349 nan 8.150 nan 0.000 0.445 237 K N -0.224 119.999 120.400 -0.295 0.000 2.147 237 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 237 K C 1.897 178.460 176.600 -0.063 0.000 1.049 237 K CA 1.297 57.569 56.287 -0.025 0.000 0.936 237 K CB -0.311 32.208 32.500 0.032 0.000 0.722 237 K HN 0.509 nan 8.250 nan 0.000 0.446 238 R N 0.428 120.829 120.500 -0.165 0.000 2.276 238 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 238 R C 0.463 176.645 176.300 -0.198 0.000 1.017 238 R CA 0.004 56.014 56.100 -0.150 0.000 1.010 238 R CB -0.058 30.156 30.300 -0.144 0.000 0.900 238 R HN 0.067 nan 8.270 nan 0.000 0.469 239 L N 2.773 123.819 121.223 -0.294 0.000 2.360 239 L HA 0.201 4.541 4.340 -0.000 0.000 0.276 239 L C -2.108 174.729 176.870 -0.054 0.000 1.121 239 L CA -2.106 52.588 54.840 -0.244 0.000 0.845 239 L CB 0.471 42.319 42.059 -0.352 0.000 1.143 239 L HN -0.284 nan 8.230 nan 0.000 0.452 240 P HA -0.001 nan 4.420 nan 0.000 0.260 240 P C 0.841 178.164 177.300 0.037 0.000 1.185 240 P CA 0.895 63.997 63.100 0.003 0.000 0.763 240 P CB 0.724 32.421 31.700 -0.006 0.000 0.776 241 G N 2.937 111.765 108.800 0.047 0.000 2.284 241 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.230 241 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.230 241 G C 0.943 175.882 174.900 0.064 0.000 1.021 241 G CA 0.167 45.293 45.100 0.044 0.000 0.619 241 G HN 0.476 nan 8.290 nan 0.000 0.510 242 F N 2.465 122.390 119.950 -0.042 0.000 2.126 242 F HA -0.046 4.481 4.527 0.000 0.000 0.299 242 F C 2.784 178.568 175.800 -0.027 0.000 1.096 242 F CA 2.894 60.872 58.000 -0.038 0.000 1.255 242 F CB -0.411 38.554 39.000 -0.058 0.000 0.997 242 F HN 0.194 nan 8.300 nan 0.000 0.479 243 T N -0.350 114.262 114.554 0.096 0.000 2.803 243 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 243 T C 2.160 176.822 174.700 -0.063 0.000 1.052 243 T CA 1.257 63.367 62.100 0.017 0.000 1.136 243 T CB -1.135 67.760 68.868 0.046 0.000 0.864 243 T HN 0.481 nan 8.240 nan 0.000 0.467 244 G N 1.529 110.295 108.800 -0.056 0.000 2.440 244 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 244 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 244 G C 0.519 175.357 174.900 -0.103 0.000 1.154 244 G CA 0.357 45.419 45.100 -0.062 0.000 0.767 244 G HN 0.335 nan 8.290 nan 0.000 0.552 245 L N 1.342 122.460 121.223 -0.175 0.000 2.483 245 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 245 L C 1.508 178.267 176.870 -0.186 0.000 1.248 245 L CA 0.161 54.879 54.840 -0.203 0.000 0.825 245 L CB 0.172 42.033 42.059 -0.331 0.000 1.096 245 L HN 0.229 nan 8.230 nan 0.000 0.512 246 T N -1.857 112.611 114.554 -0.143 0.000 2.860 246 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 246 T C 1.454 176.076 174.700 -0.129 0.000 1.045 246 T CA -0.454 61.581 62.100 -0.108 0.000 1.071 246 T CB 0.283 69.107 68.868 -0.073 0.000 0.985 246 T HN 0.399 nan 8.240 nan 0.000 0.537 247 I N 1.332 121.850 120.570 -0.086 0.000 2.361 247 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 247 I C 2.942 179.026 176.117 -0.054 0.000 1.133 247 I CA 1.458 62.718 61.300 -0.067 0.000 1.413 247 I CB -0.864 37.118 38.000 -0.029 0.000 1.073 247 I HN 0.894 nan 8.210 nan 0.000 0.424 248 A N 0.740 123.531 122.820 -0.048 0.000 1.883 248 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 248 A C 1.938 179.497 177.584 -0.041 0.000 1.186 248 A CA 2.186 54.203 52.037 -0.033 0.000 0.624 248 A CB -0.559 18.423 19.000 -0.029 0.000 0.822 248 A HN 0.327 nan 8.150 nan 0.000 0.444 249 D N -0.647 119.709 120.400 -0.074 0.000 2.149 249 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 249 D C 2.220 178.451 176.300 -0.115 0.000 0.972 249 D CA 1.186 55.134 54.000 -0.087 0.000 0.835 249 D CB -0.393 40.339 40.800 -0.114 0.000 0.966 249 D HN 0.614 nan 8.370 nan 0.000 0.476 250 Q N 0.030 119.712 119.800 -0.198 0.000 2.084 250 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 250 Q C 2.370 178.421 176.000 0.084 0.000 0.978 250 Q CA 0.813 56.479 55.803 -0.228 0.000 0.844 250 Q CB 0.005 28.581 28.738 -0.269 0.000 0.898 250 Q HN 0.343 nan 8.270 nan 0.000 0.426 251 I N 0.093 120.689 120.570 0.043 0.000 2.315 251 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 251 I C 2.128 178.283 176.117 0.064 0.000 1.117 251 I CA 1.063 62.403 61.300 0.067 0.000 1.404 251 I CB -0.243 37.778 38.000 0.035 0.000 1.071 251 I HN 0.221 nan 8.210 nan 0.000 0.419 252 T N 1.313 115.891 114.554 0.040 0.000 2.737 252 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 252 T C 1.960 176.697 174.700 0.063 0.000 1.038 252 T CA 1.184 63.306 62.100 0.038 0.000 1.144 252 T CB -0.258 68.620 68.868 0.018 0.000 0.866 252 T HN 0.222 nan 8.240 nan 0.000 0.434 253 L N 0.390 121.668 121.223 0.092 0.000 2.046 253 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 253 L C 2.515 179.474 176.870 0.147 0.000 1.077 253 L CA 1.178 56.100 54.840 0.137 0.000 0.747 253 L CB -0.634 41.561 42.059 0.226 0.000 0.896 253 L HN 0.253 nan 8.230 nan 0.000 0.432 254 L N -0.335 120.996 121.223 0.180 0.000 2.017 254 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 254 L C 2.721 179.638 176.870 0.080 0.000 1.073 254 L CA 1.393 56.313 54.840 0.135 0.000 0.745 254 L CB -0.502 41.649 42.059 0.153 0.000 0.894 254 L HN 0.232 nan 8.230 nan 0.000 0.432 255 K N -0.068 120.374 120.400 0.069 0.000 2.211 255 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 255 K C 2.059 178.681 176.600 0.035 0.000 1.050 255 K CA 1.292 57.605 56.287 0.044 0.000 0.945 255 K CB -0.144 32.379 32.500 0.037 0.000 0.732 255 K HN 0.296 nan 8.250 nan 0.000 0.451 256 A N 1.010 123.854 122.820 0.041 0.000 2.021 256 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 256 A C 2.069 179.667 177.584 0.025 0.000 1.163 256 A CA 1.327 53.382 52.037 0.030 0.000 0.676 256 A CB -0.034 18.986 19.000 0.033 0.000 0.818 256 A HN 0.268 nan 8.150 nan 0.000 0.453 257 A N -2.220 120.621 122.820 0.034 0.000 2.382 257 A HA 0.222 4.542 4.320 -0.000 0.000 0.228 257 A C 1.811 179.402 177.584 0.011 0.000 1.217 257 A CA 0.680 52.730 52.037 0.022 0.000 0.923 257 A CB -1.022 18.000 19.000 0.036 0.000 0.979 257 A HN 0.502 nan 8.150 nan 0.000 0.515 258 C N -0.622 118.689 119.300 0.019 0.000 2.413 258 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 258 C C 2.432 177.422 174.990 0.000 0.000 1.228 258 C CA 1.511 60.536 59.018 0.012 0.000 1.731 258 C CB -1.229 26.522 27.740 0.020 0.000 2.042 258 C HN 0.645 nan 8.230 nan 0.000 0.468 259 L N 0.375 121.598 121.223 0.000 0.000 2.042 259 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 259 L C 2.370 179.227 176.870 -0.021 0.000 1.076 259 L CA 2.078 56.917 54.840 -0.001 0.000 0.749 259 L CB -0.790 41.267 42.059 -0.003 0.000 0.893 259 L HN 0.433 nan 8.230 nan 0.000 0.432 260 D N 0.206 120.583 120.400 -0.039 0.000 2.126 260 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 260 D C 2.131 178.385 176.300 -0.076 0.000 1.001 260 D CA 1.686 55.643 54.000 -0.072 0.000 0.841 260 D CB -0.254 40.511 40.800 -0.059 0.000 0.949 260 D HN 0.379 nan 8.370 nan 0.000 0.446 261 I N 0.358 120.891 120.570 -0.061 0.000 2.315 261 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 261 I C 2.479 178.559 176.117 -0.063 0.000 1.117 261 I CA 0.504 61.751 61.300 -0.090 0.000 1.404 261 I CB -0.164 37.774 38.000 -0.104 0.000 1.071 261 I HN -0.024 nan 8.210 nan 0.000 0.419 262 L N 0.437 121.652 121.223 -0.013 0.000 2.046 262 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 262 L C 2.510 179.424 176.870 0.073 0.000 1.077 262 L CA 1.497 56.365 54.840 0.047 0.000 0.747 262 L CB -0.354 41.746 42.059 0.068 0.000 0.896 262 L HN 0.197 nan 8.230 nan 0.000 0.432 263 I N -0.731 119.861 120.570 0.036 0.000 2.226 263 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 263 I C 2.448 178.569 176.117 0.007 0.000 1.100 263 I CA 0.965 62.282 61.300 0.029 0.000 1.374 263 I CB -0.224 37.729 38.000 -0.078 0.000 1.057 263 I HN 0.231 nan 8.210 nan 0.000 0.413 264 L N 1.024 122.230 121.223 -0.028 0.000 2.046 264 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 264 L C 2.601 179.455 176.870 -0.026 0.000 1.077 264 L CA 1.747 56.602 54.840 0.025 0.000 0.747 264 L CB -0.637 41.397 42.059 -0.042 0.000 0.896 264 L HN 0.069 nan 8.230 nan 0.000 0.432 265 R N -0.701 119.757 120.500 -0.071 0.000 2.080 265 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 265 R C 2.254 178.636 176.300 0.137 0.000 1.137 265 R CA 1.867 57.925 56.100 -0.069 0.000 0.943 265 R CB -0.755 29.572 30.300 0.044 0.000 0.846 265 R HN 0.377 nan 8.270 nan 0.000 0.431 266 I N 0.546 121.176 120.570 0.100 0.000 2.315 266 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 266 I C 1.824 177.904 176.117 -0.063 0.000 1.117 266 I CA 1.264 62.560 61.300 -0.007 0.000 1.404 266 I CB -0.134 37.842 38.000 -0.040 0.000 1.071 266 I HN 0.191 nan 8.210 nan 0.000 0.419 267 C N 0.396 119.683 119.300 -0.021 0.000 2.437 267 C HA -0.077 4.383 4.460 -0.000 0.000 0.283 267 C C 2.623 177.610 174.990 -0.005 0.000 1.424 267 C CA 1.325 60.315 59.018 -0.046 0.000 1.782 267 C CB -1.892 25.919 27.740 0.118 0.000 1.833 267 C HN 0.692 nan 8.230 nan 0.000 0.532 268 T N -2.093 112.486 114.554 0.041 0.000 3.148 268 T HA 0.033 4.383 4.350 -0.000 0.000 0.253 268 T C 1.199 175.976 174.700 0.128 0.000 1.134 268 T CA 0.626 62.768 62.100 0.070 0.000 1.051 268 T CB -0.264 68.626 68.868 0.037 0.000 0.959 268 T HN 0.522 nan 8.240 nan 0.000 0.525 269 R N 0.578 121.136 120.500 0.096 0.000 2.791 269 R HA 0.222 4.562 4.340 -0.000 0.000 0.357 269 R C -1.042 175.258 176.300 0.001 0.000 1.173 269 R CA -0.510 55.615 56.100 0.041 0.000 1.060 269 R CB 0.043 30.336 30.300 -0.011 0.000 1.406 269 R HN 0.451 nan 8.270 nan 0.000 0.580 270 Y N 1.068 121.285 120.300 -0.139 0.000 2.336 270 Y HA 0.168 4.718 4.550 -0.000 0.000 0.335 270 Y C -0.338 175.494 175.900 -0.114 0.000 1.046 270 Y CA -0.263 57.724 58.100 -0.189 0.000 1.198 270 Y CB 1.213 39.529 38.460 -0.240 0.000 1.182 270 Y HN -0.125 nan 8.280 nan 0.000 0.502 271 T N 10.239 124.521 114.554 -0.454 0.000 2.929 271 T HA 0.183 4.533 4.350 -0.000 0.000 0.331 271 T C -1.771 172.512 174.700 -0.695 0.000 1.120 271 T CA -1.233 60.600 62.100 -0.445 0.000 0.973 271 T CB 0.999 69.744 68.868 -0.205 0.000 1.036 271 T HN 0.554 nan 8.240 nan 0.000 0.502 272 P HA -0.188 nan 4.420 nan 0.000 0.216 272 P C 1.394 178.546 177.300 -0.246 0.000 1.153 272 P CA 1.196 63.900 63.100 -0.660 0.000 0.858 272 P CB 0.538 31.994 31.700 -0.406 0.000 0.789 273 E N 0.392 120.481 120.200 -0.184 0.000 2.085 273 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 273 E C 1.972 178.533 176.600 -0.064 0.000 0.994 273 E CA 1.616 57.959 56.400 -0.094 0.000 0.801 273 E CB -0.732 28.921 29.700 -0.078 0.000 0.743 273 E HN 0.159 nan 8.360 nan 0.000 0.453 274 Q N 0.077 119.831 119.800 -0.077 0.000 2.319 274 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 274 Q C -0.188 175.825 176.000 0.022 0.000 0.896 274 Q CA 0.762 56.548 55.803 -0.028 0.000 0.942 274 Q CB 0.288 29.009 28.738 -0.028 0.000 1.083 274 Q HN 0.347 nan 8.270 nan 0.000 0.510 275 D N 1.494 121.913 120.400 0.030 0.000 2.697 275 D HA -0.141 4.499 4.640 -0.000 0.000 0.238 275 D C -0.732 175.792 176.300 0.374 0.000 1.152 275 D CA 1.297 55.450 54.000 0.256 0.000 0.666 275 D CB -0.697 40.222 40.800 0.199 0.000 1.037 275 D HN 0.395 nan 8.370 nan 0.000 0.423 276 T N -2.477 112.213 114.554 0.227 0.000 2.887 276 T HA 0.793 5.143 4.350 -0.000 0.000 0.292 276 T C 0.132 174.890 174.700 0.096 0.000 1.087 276 T CA -1.131 61.087 62.100 0.197 0.000 1.009 276 T CB 1.763 70.674 68.868 0.072 0.000 1.203 276 T HN 0.109 nan 8.240 nan 0.000 0.518 277 M N 1.352 120.947 119.600 -0.008 0.000 2.393 277 M HA 0.426 4.906 4.480 -0.000 0.000 0.299 277 M C -1.057 175.107 176.300 -0.225 0.000 1.103 277 M CA -0.630 54.564 55.300 -0.177 0.000 0.910 277 M CB 2.864 35.234 32.600 -0.382 0.000 1.659 277 M HN 0.731 nan 8.290 nan 0.000 0.445 278 T N 2.507 116.923 114.554 -0.230 0.000 2.794 278 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 278 T C -0.522 174.020 174.700 -0.262 0.000 0.987 278 T CA -0.321 61.674 62.100 -0.175 0.000 0.993 278 T CB 0.680 69.495 68.868 -0.088 0.000 0.939 278 T HN 0.242 nan 8.240 nan 0.000 0.449 279 F N 0.668 120.606 119.950 -0.021 0.000 2.362 279 F HA 0.283 4.810 4.527 -0.000 0.000 0.311 279 F C 2.149 177.923 175.800 -0.044 0.000 1.161 279 F CA -0.584 57.421 58.000 0.007 0.000 1.085 279 F CB 0.412 39.439 39.000 0.045 0.000 1.311 279 F HN 0.486 nan 8.300 nan 0.000 0.524 280 S N -0.046 115.746 115.700 0.153 0.000 2.440 280 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 280 S C 1.229 175.846 174.600 0.027 0.000 1.010 280 S CA 1.507 59.709 58.200 0.003 0.000 0.972 280 S CB -0.499 62.700 63.200 -0.002 0.000 0.774 280 S HN 0.709 nan 8.310 nan 0.000 0.501 281 D N -0.912 119.554 120.400 0.110 0.000 2.363 281 D HA 0.239 4.879 4.640 -0.000 0.000 0.214 281 D C 1.170 177.609 176.300 0.233 0.000 1.093 281 D CA 0.730 54.817 54.000 0.145 0.000 0.837 281 D CB -0.107 40.799 40.800 0.176 0.000 0.948 281 D HN 0.366 nan 8.370 nan 0.000 0.507 282 G N 0.575 109.462 108.800 0.145 0.000 2.213 282 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 282 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 282 G C 0.019 174.830 174.900 -0.149 0.000 0.991 282 G CA 0.020 45.191 45.100 0.117 0.000 0.629 282 G HN 0.433 nan 8.290 nan 0.000 0.517 283 L N 2.999 124.041 121.223 -0.301 0.000 2.584 283 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 283 L C 0.160 176.954 176.870 -0.127 0.000 1.195 283 L CA 1.024 55.475 54.840 -0.649 0.000 0.920 283 L CB 0.481 42.371 42.059 -0.282 0.000 1.173 283 L HN 0.147 nan 8.230 nan 0.000 0.489 284 T N 7.065 121.498 114.554 -0.201 0.000 2.791 284 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 284 T C -0.235 174.481 174.700 0.026 0.000 0.999 284 T CA -0.384 61.694 62.100 -0.036 0.000 0.952 284 T CB 0.538 69.373 68.868 -0.054 0.000 0.938 284 T HN 0.420 nan 8.240 nan 0.000 0.444 285 L N 3.768 125.062 121.223 0.119 0.000 2.334 285 L HA 0.560 4.900 4.340 -0.000 0.000 0.273 285 L C 0.543 177.500 176.870 0.145 0.000 1.013 285 L CA -1.286 53.640 54.840 0.143 0.000 0.816 285 L CB 1.506 43.707 42.059 0.238 0.000 1.278 285 L HN 0.620 nan 8.230 nan 0.000 0.431 286 N N 1.026 119.798 118.700 0.121 0.000 2.364 286 N HA 0.158 4.898 4.740 -0.000 0.000 0.264 286 N C 0.702 176.288 175.510 0.126 0.000 1.263 286 N CA -0.553 52.573 53.050 0.126 0.000 0.959 286 N CB 0.477 38.999 38.487 0.057 0.000 1.204 286 N HN 0.506 nan 8.380 nan 0.000 0.550 287 R N -1.078 119.412 120.500 -0.017 0.000 2.091 287 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 287 R C 1.224 177.405 176.300 -0.197 0.000 1.136 287 R CA 2.058 57.907 56.100 -0.419 0.000 0.959 287 R CB -0.702 29.115 30.300 -0.806 0.000 0.856 287 R HN 0.746 nan 8.270 nan 0.000 0.437 288 T N 0.833 115.322 114.554 -0.108 0.000 2.746 288 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 288 T C 1.729 176.473 174.700 0.072 0.000 1.039 288 T CA 1.524 63.598 62.100 -0.043 0.000 1.142 288 T CB -0.106 68.729 68.868 -0.055 0.000 0.866 288 T HN 0.439 nan 8.240 nan 0.000 0.444 289 Q N -0.107 119.740 119.800 0.079 0.000 2.167 289 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 289 Q C 2.377 178.465 176.000 0.148 0.000 0.970 289 Q CA 0.865 56.739 55.803 0.119 0.000 0.855 289 Q CB -0.153 28.652 28.738 0.111 0.000 0.911 289 Q HN 0.384 nan 8.270 nan 0.000 0.438 290 M N -0.031 119.654 119.600 0.141 0.000 2.117 290 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 290 M C 2.192 178.608 176.300 0.193 0.000 1.065 290 M CA 1.565 56.941 55.300 0.127 0.000 1.114 290 M CB -1.201 31.421 32.600 0.037 0.000 1.361 290 M HN 0.350 nan 8.290 nan 0.000 0.408 291 H N 0.824 119.931 119.070 0.061 0.000 2.321 291 H HA -0.113 4.443 4.556 0.000 0.000 0.300 291 H C 1.332 176.720 175.328 0.101 0.000 1.087 291 H CA 1.712 57.811 56.048 0.085 0.000 1.319 291 H CB -0.040 29.723 29.762 0.002 0.000 1.379 291 H HN 0.313 nan 8.280 nan 0.000 0.501 292 N N 0.791 119.633 118.700 0.237 0.000 2.396 292 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 292 N C 1.820 177.401 175.510 0.118 0.000 1.028 292 N CA 0.938 54.093 53.050 0.175 0.000 0.893 292 N CB -0.339 38.269 38.487 0.202 0.000 0.967 292 N HN 0.431 nan 8.380 nan 0.000 0.440 293 A N -0.374 122.520 122.820 0.125 0.000 2.167 293 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 293 A C 1.627 179.318 177.584 0.178 0.000 1.151 293 A CA 1.333 53.455 52.037 0.143 0.000 0.735 293 A CB -0.052 18.976 19.000 0.045 0.000 0.802 293 A HN 0.352 nan 8.150 nan 0.000 0.467 294 G N -2.706 106.126 108.800 0.053 0.000 2.977 294 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.211 294 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.211 294 G C 0.650 175.475 174.900 -0.124 0.000 0.994 294 G CA 0.202 45.315 45.100 0.022 0.000 0.795 294 G HN 0.226 nan 8.290 nan 0.000 0.518 295 F N 1.999 121.850 119.950 -0.165 0.000 2.234 295 F HA 0.273 4.800 4.527 -0.000 0.000 0.299 295 F C 2.520 178.238 175.800 -0.137 0.000 1.087 295 F CA 2.180 60.121 58.000 -0.097 0.000 1.340 295 F CB -0.376 38.598 39.000 -0.043 0.000 1.031 295 F HN 0.579 nan 8.300 nan 0.000 0.500 296 G N 1.432 110.116 108.800 -0.192 0.000 2.684 296 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.332 296 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.332 296 G C -1.252 173.634 174.900 -0.023 0.000 1.306 296 G CA 0.425 45.278 45.100 -0.411 0.000 1.002 296 G HN 0.241 nan 8.290 nan 0.000 0.545 297 P HA 0.025 nan 4.420 nan 0.000 0.231 297 P C 1.610 178.968 177.300 0.096 0.000 1.158 297 P CA 1.249 64.404 63.100 0.090 0.000 0.763 297 P CB -0.132 31.599 31.700 0.052 0.000 0.805 298 L N -1.449 119.844 121.223 0.116 0.000 2.607 298 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 298 L C 2.178 179.175 176.870 0.211 0.000 1.123 298 L CA 0.336 55.265 54.840 0.149 0.000 0.890 298 L CB -0.925 41.228 42.059 0.157 0.000 1.103 298 L HN -0.074 nan 8.230 nan 0.000 0.468 299 T N -0.315 114.368 114.554 0.214 0.000 2.622 299 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 299 T C 1.350 176.127 174.700 0.130 0.000 1.047 299 T CA 1.768 63.973 62.100 0.176 0.000 1.159 299 T CB -0.154 68.796 68.868 0.137 0.000 0.863 299 T HN 0.292 nan 8.240 nan 0.000 0.422 300 D N 0.988 121.425 120.400 0.062 0.000 2.178 300 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 300 D C 2.069 178.430 176.300 0.101 0.000 0.980 300 D CA 0.412 54.434 54.000 0.038 0.000 0.842 300 D CB -0.483 40.317 40.800 0.001 0.000 0.948 300 D HN 0.295 nan 8.370 nan 0.000 0.472 301 L N 0.341 121.626 121.223 0.104 0.000 2.083 301 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 301 L C 2.056 179.003 176.870 0.128 0.000 1.083 301 L CA 1.007 55.908 54.840 0.101 0.000 0.752 301 L CB -0.015 42.095 42.059 0.084 0.000 0.899 301 L HN -0.140 nan 8.230 nan 0.000 0.433 302 V N -0.307 119.697 119.914 0.148 0.000 2.379 302 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 302 V C 2.262 178.379 176.094 0.038 0.000 1.044 302 V CA 1.774 64.140 62.300 0.109 0.000 1.036 302 V CB -0.699 31.170 31.823 0.077 0.000 0.664 302 V HN 0.344 nan 8.190 nan 0.000 0.453 303 F N 1.455 121.313 119.950 -0.154 0.000 2.186 303 F HA -0.169 4.358 4.527 0.000 0.000 0.299 303 F C 2.777 178.423 175.800 -0.256 0.000 1.090 303 F CA 1.813 59.637 58.000 -0.295 0.000 1.307 303 F CB -1.157 37.704 39.000 -0.231 0.000 1.019 303 F HN 0.316 nan 8.300 nan 0.000 0.489 304 T N -2.272 112.324 114.554 0.070 0.000 2.788 304 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 304 T C 1.935 176.632 174.700 -0.004 0.000 1.044 304 T CA 1.163 63.280 62.100 0.029 0.000 1.139 304 T CB -1.208 67.697 68.868 0.061 0.000 0.867 304 T HN 0.240 nan 8.240 nan 0.000 0.454 305 F N 2.788 122.679 119.950 -0.099 0.000 2.113 305 F HA 0.192 4.719 4.527 -0.000 0.000 0.297 305 F C 2.649 178.352 175.800 -0.161 0.000 1.103 305 F CA 0.812 58.750 58.000 -0.104 0.000 1.248 305 F CB -0.907 38.042 39.000 -0.086 0.000 0.999 305 F HN 0.254 nan 8.300 nan 0.000 0.475 306 A N 0.330 122.993 122.820 -0.260 0.000 1.883 306 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 306 A C 2.276 179.629 177.584 -0.384 0.000 1.186 306 A CA 1.951 53.718 52.037 -0.450 0.000 0.624 306 A CB -1.401 17.102 19.000 -0.827 0.000 0.822 306 A HN 0.623 nan 8.150 nan 0.000 0.444 307 N N -0.565 117.920 118.700 -0.358 0.000 2.166 307 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 307 N C 1.726 177.188 175.510 -0.080 0.000 1.019 307 N CA 1.440 54.451 53.050 -0.066 0.000 0.856 307 N CB -0.127 38.360 38.487 -0.000 0.000 0.993 307 N HN 0.673 nan 8.380 nan 0.000 0.426 308 Q N -0.048 119.649 119.800 -0.172 0.000 2.472 308 Q HA -0.034 4.306 4.340 -0.000 0.000 0.208 308 Q C 1.548 177.400 176.000 -0.245 0.000 0.958 308 Q CA 0.213 55.911 55.803 -0.176 0.000 0.932 308 Q CB 0.260 28.895 28.738 -0.171 0.000 1.007 308 Q HN 0.280 nan 8.270 nan 0.000 0.508 309 L N 0.059 121.086 121.223 -0.327 0.000 2.162 309 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 309 L C 1.784 178.566 176.870 -0.148 0.000 1.086 309 L CA 1.139 55.786 54.840 -0.320 0.000 0.778 309 L CB -0.189 41.618 42.059 -0.419 0.000 0.928 309 L HN 0.199 nan 8.230 nan 0.000 0.446 310 L N 0.017 121.193 121.223 -0.079 0.000 1.997 310 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 310 L C -0.163 176.690 176.870 -0.028 0.000 1.074 310 L CA 1.673 56.499 54.840 -0.022 0.000 0.763 310 L CB -2.032 40.042 42.059 0.025 0.000 0.890 310 L HN 0.240 nan 8.230 nan 0.000 0.434 311 P HA -0.167 nan 4.420 nan 0.000 0.220 311 P C 1.481 178.768 177.300 -0.021 0.000 1.144 311 P CA 1.045 64.130 63.100 -0.024 0.000 0.800 311 P CB 0.067 31.750 31.700 -0.028 0.000 0.772 312 L N -0.785 120.417 121.223 -0.034 0.000 2.395 312 L HA -0.005 4.335 4.340 -0.000 0.000 0.218 312 L C 0.657 177.525 176.870 -0.003 0.000 1.130 312 L CA 0.805 55.633 54.840 -0.021 0.000 0.826 312 L CB -1.435 40.598 42.059 -0.044 0.000 0.941 312 L HN 0.042 nan 8.230 nan 0.000 0.451 313 E N -0.067 120.129 120.200 -0.008 0.000 2.183 313 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 313 E C 0.052 176.664 176.600 0.021 0.000 1.364 313 E CA 0.158 56.562 56.400 0.008 0.000 0.700 313 E CB -1.464 28.245 29.700 0.015 0.000 1.106 313 E HN 0.442 nan 8.360 nan 0.000 0.347 314 M N 1.313 120.917 119.600 0.006 0.000 2.255 314 M HA 0.159 4.639 4.480 -0.000 0.000 0.336 314 M C 0.683 176.995 176.300 0.020 0.000 1.135 314 M CA -0.006 55.299 55.300 0.009 0.000 1.145 314 M CB 0.556 33.135 32.600 -0.035 0.000 1.473 314 M HN 0.150 nan 8.290 nan 0.000 0.462 315 D N -0.544 119.873 120.400 0.029 0.000 2.616 315 D HA 0.250 4.890 4.640 -0.000 0.000 0.260 315 D C 0.083 176.384 176.300 0.001 0.000 1.158 315 D CA -0.594 53.434 54.000 0.048 0.000 1.085 315 D CB 0.347 41.212 40.800 0.107 0.000 1.222 315 D HN 0.428 nan 8.370 nan 0.000 0.626 316 D N -0.647 119.792 120.400 0.066 0.000 2.106 316 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 316 D C 1.842 178.115 176.300 -0.044 0.000 0.997 316 D CA 2.471 56.544 54.000 0.122 0.000 0.834 316 D CB -0.488 40.433 40.800 0.201 0.000 0.956 316 D HN 0.581 nan 8.370 nan 0.000 0.448 317 T N 0.004 114.486 114.554 -0.120 0.000 2.867 317 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 317 T C 1.725 176.195 174.700 -0.382 0.000 1.057 317 T CA 1.348 63.282 62.100 -0.277 0.000 1.136 317 T CB 0.016 68.614 68.868 -0.449 0.000 0.874 317 T HN 0.145 nan 8.240 nan 0.000 0.466 318 E N 0.031 120.001 120.200 -0.383 0.000 2.107 318 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 318 E C 2.408 178.867 176.600 -0.234 0.000 0.982 318 E CA 1.494 57.731 56.400 -0.272 0.000 0.809 318 E CB -0.141 29.474 29.700 -0.142 0.000 0.756 318 E HN 0.455 nan 8.360 nan 0.000 0.459 319 T N 0.043 114.414 114.554 -0.304 0.000 2.821 319 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 319 T C 1.848 176.199 174.700 -0.581 0.000 1.046 319 T CA 1.134 62.972 62.100 -0.437 0.000 1.139 319 T CB -0.332 68.204 68.868 -0.553 0.000 0.871 319 T HN 0.347 nan 8.240 nan 0.000 0.454 320 G N 1.080 109.528 108.800 -0.586 0.000 2.403 320 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 320 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 320 G C 1.474 176.350 174.900 -0.039 0.000 1.154 320 G CA 0.247 45.163 45.100 -0.306 0.000 0.784 320 G HN 0.423 nan 8.290 nan 0.000 0.538 321 L N 0.071 121.237 121.223 -0.095 0.000 2.141 321 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 321 L C 2.667 179.523 176.870 -0.024 0.000 1.094 321 L CA 0.183 55.002 54.840 -0.034 0.000 0.763 321 L CB -0.246 41.774 42.059 -0.065 0.000 0.908 321 L HN 0.146 nan 8.230 nan 0.000 0.437 322 L N -0.681 120.493 121.223 -0.082 0.000 2.056 322 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 322 L C 2.532 179.365 176.870 -0.061 0.000 1.078 322 L CA 1.664 56.462 54.840 -0.071 0.000 0.749 322 L CB -0.513 41.486 42.059 -0.100 0.000 0.901 322 L HN 0.227 nan 8.230 nan 0.000 0.433 323 S N 0.309 115.943 115.700 -0.110 0.000 2.368 323 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 323 S C 2.099 176.756 174.600 0.094 0.000 1.030 323 S CA 1.192 59.329 58.200 -0.105 0.000 0.999 323 S CB -0.265 62.698 63.200 -0.395 0.000 0.844 323 S HN 0.619 nan 8.310 nan 0.000 0.459 324 A N 1.310 124.253 122.820 0.206 0.000 1.933 324 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 324 A C 2.050 179.688 177.584 0.090 0.000 1.175 324 A CA 1.067 53.213 52.037 0.183 0.000 0.628 324 A CB -0.656 18.416 19.000 0.120 0.000 0.814 324 A HN 0.489 nan 8.150 nan 0.000 0.444 325 I N -0.850 119.755 120.570 0.057 0.000 2.315 325 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 325 I C 2.364 178.501 176.117 0.034 0.000 1.117 325 I CA 0.842 62.166 61.300 0.040 0.000 1.404 325 I CB -0.362 37.651 38.000 0.022 0.000 1.071 325 I HN 0.369 nan 8.210 nan 0.000 0.419 326 C N 0.085 119.400 119.300 0.025 0.000 2.440 326 C HA -0.118 4.342 4.460 -0.000 0.000 0.278 326 C C 2.672 177.686 174.990 0.040 0.000 1.295 326 C CA 0.457 59.485 59.018 0.016 0.000 1.738 326 C CB -0.737 26.999 27.740 -0.007 0.000 1.987 326 C HN 0.477 nan 8.230 nan 0.000 0.492 327 L N 0.897 122.160 121.223 0.067 0.000 2.022 327 L HA 0.187 4.527 4.340 -0.000 0.000 0.204 327 L C 0.974 177.915 176.870 0.117 0.000 1.076 327 L CA 1.806 56.702 54.840 0.093 0.000 0.749 327 L CB -0.502 41.617 42.059 0.100 0.000 0.903 327 L HN 0.111 nan 8.230 nan 0.000 0.439 328 I N 1.475 122.114 120.570 0.115 0.000 2.472 328 I HA -0.010 4.160 4.170 -0.000 0.000 0.305 328 I C -0.197 175.967 176.117 0.079 0.000 1.196 328 I CA 0.242 61.614 61.300 0.121 0.000 1.613 328 I CB -1.728 36.338 38.000 0.109 0.000 1.501 328 I HN 0.233 nan 8.210 nan 0.000 0.754 329 C N 4.552 123.895 119.300 0.072 0.000 2.321 329 C HA 0.618 5.078 4.460 -0.000 0.000 0.323 329 C C 1.632 176.646 174.990 0.039 0.000 1.191 329 C CA -0.517 58.529 59.018 0.047 0.000 1.455 329 C CB 0.255 28.019 27.740 0.039 0.000 2.083 329 C HN 0.899 nan 8.230 nan 0.000 0.442 330 G N 3.368 112.187 108.800 0.031 0.000 2.776 330 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.209 330 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.209 330 G C 0.855 175.764 174.900 0.015 0.000 1.145 330 G CA 1.060 46.173 45.100 0.021 0.000 0.791 330 G HN 0.924 nan 8.290 nan 0.000 0.530 331 D N -0.610 119.800 120.400 0.016 0.000 2.369 331 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 331 D C 0.933 177.241 176.300 0.012 0.000 1.077 331 D CA -0.521 53.486 54.000 0.012 0.000 0.842 331 D CB 0.027 40.834 40.800 0.011 0.000 0.947 331 D HN -0.092 nan 8.370 nan 0.000 0.509 332 R N 1.197 121.706 120.500 0.016 0.000 2.698 332 R HA 0.100 4.440 4.340 -0.000 0.000 0.266 332 R C 0.614 176.920 176.300 0.011 0.000 1.026 332 R CA 0.121 56.231 56.100 0.016 0.000 1.102 332 R CB 0.167 30.481 30.300 0.023 0.000 0.978 332 R HN 0.405 nan 8.270 nan 0.000 0.436 333 Q N 1.113 120.918 119.800 0.009 0.000 2.394 333 Q HA 0.007 4.347 4.340 -0.000 0.000 0.248 333 Q C -0.296 175.707 176.000 0.005 0.000 0.992 333 Q CA 0.083 55.890 55.803 0.006 0.000 0.888 333 Q CB 0.450 29.191 28.738 0.005 0.000 1.257 333 Q HN 0.482 nan 8.270 nan 0.000 0.462 334 D N -0.310 120.091 120.400 0.002 0.000 3.077 334 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 334 D C -0.981 175.317 176.300 -0.003 0.000 1.125 334 D CA 0.610 54.610 54.000 -0.000 0.000 0.970 334 D CB -1.092 39.709 40.800 0.002 0.000 1.110 334 D HN 0.363 nan 8.370 nan 0.000 0.419 335 L N 0.837 122.058 121.223 -0.004 0.000 2.367 335 L HA 0.151 4.491 4.340 -0.000 0.000 0.275 335 L C 1.787 178.648 176.870 -0.014 0.000 1.129 335 L CA 0.142 54.976 54.840 -0.010 0.000 0.839 335 L CB 0.666 42.721 42.059 -0.007 0.000 1.133 335 L HN 0.046 nan 8.230 nan 0.000 0.453 336 E N 1.770 121.957 120.200 -0.021 0.000 2.152 336 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 336 E C -0.138 176.448 176.600 -0.022 0.000 0.983 336 E CA 0.922 57.309 56.400 -0.022 0.000 0.818 336 E CB 0.278 29.962 29.700 -0.027 0.000 0.758 336 E HN 0.596 nan 8.360 nan 0.000 0.467 337 E N 0.465 120.649 120.200 -0.027 0.000 3.374 337 E HA 0.079 4.429 4.350 -0.000 0.000 0.223 337 E C -2.090 174.498 176.600 -0.019 0.000 1.210 337 E CA -1.230 55.156 56.400 -0.024 0.000 0.987 337 E CB 1.246 30.926 29.700 -0.033 0.000 1.322 337 E HN 0.081 nan 8.360 nan 0.000 0.404 338 P HA -0.240 nan 4.420 nan 0.000 0.215 338 P C 1.578 178.876 177.300 -0.002 0.000 1.153 338 P CA 1.378 64.475 63.100 -0.005 0.000 0.853 338 P CB 0.295 31.994 31.700 -0.002 0.000 0.788 339 T N -0.866 113.686 114.554 -0.004 0.000 2.867 339 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 339 T C 2.001 176.700 174.700 -0.002 0.000 1.057 339 T CA 1.475 63.575 62.100 -0.001 0.000 1.136 339 T CB -0.540 68.327 68.868 -0.002 0.000 0.874 339 T HN 0.091 nan 8.240 nan 0.000 0.466 340 K N 0.118 120.513 120.400 -0.008 0.000 2.148 340 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 340 K C 2.105 178.701 176.600 -0.007 0.000 1.050 340 K CA 1.024 57.304 56.287 -0.011 0.000 0.942 340 K CB -0.077 32.410 32.500 -0.022 0.000 0.724 340 K HN 0.266 nan 8.250 nan 0.000 0.446 341 V N 1.860 121.771 119.914 -0.006 0.000 2.358 341 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 341 V C 1.805 177.911 176.094 0.019 0.000 1.047 341 V CA 1.890 64.194 62.300 0.007 0.000 1.035 341 V CB -0.464 31.364 31.823 0.008 0.000 0.658 341 V HN 0.361 nan 8.190 nan 0.000 0.452 342 D N 0.365 120.774 120.400 0.015 0.000 2.116 342 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 342 D C 2.193 178.506 176.300 0.021 0.000 0.998 342 D CA 1.238 55.250 54.000 0.019 0.000 0.836 342 D CB -0.174 40.635 40.800 0.015 0.000 0.951 342 D HN 0.330 nan 8.370 nan 0.000 0.449 343 K N 0.602 121.011 120.400 0.015 0.000 2.209 343 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 343 K C 2.262 178.874 176.600 0.020 0.000 1.048 343 K CA 0.076 56.373 56.287 0.015 0.000 0.940 343 K CB -0.432 32.073 32.500 0.009 0.000 0.729 343 K HN 0.278 nan 8.250 nan 0.000 0.451 344 L N 0.808 122.045 121.223 0.024 0.000 2.179 344 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 344 L C 2.587 179.481 176.870 0.039 0.000 1.096 344 L CA 1.004 55.863 54.840 0.032 0.000 0.779 344 L CB -0.015 42.068 42.059 0.041 0.000 0.922 344 L HN 0.201 nan 8.230 nan 0.000 0.443 345 Q N -0.295 119.530 119.800 0.041 0.000 2.269 345 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 345 Q C 1.905 177.931 176.000 0.043 0.000 0.946 345 Q CA 0.971 56.801 55.803 0.045 0.000 0.877 345 Q CB 0.113 28.879 28.738 0.046 0.000 0.963 345 Q HN 0.533 nan 8.270 nan 0.000 0.472 346 E N 0.430 120.652 120.200 0.037 0.000 2.086 346 E HA -0.210 4.140 4.350 -0.000 0.000 0.205 346 E C -0.900 175.723 176.600 0.038 0.000 1.027 346 E CA 1.792 58.214 56.400 0.036 0.000 0.830 346 E CB -0.437 29.279 29.700 0.027 0.000 0.751 346 E HN 0.397 nan 8.360 nan 0.000 0.456 347 P HA -0.103 nan 4.420 nan 0.000 0.221 347 P C 1.188 178.512 177.300 0.040 0.000 1.150 347 P CA 0.927 64.046 63.100 0.031 0.000 0.800 347 P CB -0.029 31.686 31.700 0.025 0.000 0.787 348 L N -1.681 119.570 121.223 0.047 0.000 1.994 348 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 348 L C 2.188 179.110 176.870 0.087 0.000 1.071 348 L CA 1.276 56.149 54.840 0.056 0.000 0.745 348 L CB -1.246 40.845 42.059 0.053 0.000 0.892 348 L HN -0.046 nan 8.230 nan 0.000 0.431 349 L N -0.327 120.961 121.223 0.109 0.000 2.042 349 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 349 L C 2.668 179.630 176.870 0.153 0.000 1.076 349 L CA 1.686 56.643 54.840 0.195 0.000 0.749 349 L CB -0.750 41.432 42.059 0.206 0.000 0.893 349 L HN 0.236 nan 8.230 nan 0.000 0.432 350 E N -0.637 119.601 120.200 0.064 0.000 2.031 350 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 350 E C 2.245 178.846 176.600 0.001 0.000 0.994 350 E CA 1.310 57.707 56.400 -0.005 0.000 0.800 350 E CB -0.175 29.524 29.700 -0.001 0.000 0.752 350 E HN 0.479 nan 8.360 nan 0.000 0.447 351 A N 1.426 124.268 122.820 0.038 0.000 1.903 351 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 351 A C 2.214 179.849 177.584 0.085 0.000 1.191 351 A CA 1.646 53.716 52.037 0.054 0.000 0.638 351 A CB -0.774 18.255 19.000 0.048 0.000 0.823 351 A HN 0.271 nan 8.150 nan 0.000 0.451 352 L N -0.657 120.630 121.223 0.106 0.000 2.046 352 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 352 L C 2.270 179.231 176.870 0.151 0.000 1.077 352 L CA 2.230 57.170 54.840 0.166 0.000 0.747 352 L CB -0.501 41.708 42.059 0.251 0.000 0.896 352 L HN 0.224 nan 8.230 nan 0.000 0.432 353 K N 0.098 120.469 120.400 -0.049 0.000 2.001 353 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 353 K C 2.137 178.627 176.600 -0.183 0.000 1.050 353 K CA 2.432 58.439 56.287 -0.467 0.000 0.934 353 K CB -0.643 31.458 32.500 -0.665 0.000 0.718 353 K HN 0.432 nan 8.250 nan 0.000 0.443 354 I N -0.273 120.244 120.570 -0.087 0.000 2.163 354 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 354 I C 2.466 178.598 176.117 0.026 0.000 1.085 354 I CA 1.427 62.707 61.300 -0.034 0.000 1.347 354 I CB -0.483 37.512 38.000 -0.008 0.000 1.044 354 I HN 0.164 nan 8.210 nan 0.000 0.408 355 Y N 1.713 121.998 120.300 -0.025 0.000 2.128 355 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 355 Y C 2.420 178.323 175.900 0.005 0.000 1.154 355 Y CA 1.620 59.720 58.100 -0.001 0.000 1.149 355 Y CB -0.302 38.168 38.460 0.016 0.000 0.976 355 Y HN 0.009 nan 8.280 nan 0.000 0.505 356 I N 0.134 120.870 120.570 0.277 0.000 2.194 356 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 356 I C 2.320 178.456 176.117 0.032 0.000 1.093 356 I CA 1.830 63.244 61.300 0.190 0.000 1.355 356 I CB -0.367 37.757 38.000 0.208 0.000 1.046 356 I HN 0.240 nan 8.210 nan 0.000 0.413 357 R N 0.729 121.220 120.500 -0.016 0.000 2.200 357 R HA -0.108 4.232 4.340 -0.000 0.000 0.208 357 R C 2.178 178.429 176.300 -0.081 0.000 1.033 357 R CA 0.979 57.053 56.100 -0.044 0.000 1.000 357 R CB -0.123 30.143 30.300 -0.056 0.000 0.906 357 R HN 0.366 nan 8.270 nan 0.000 0.462 358 K N 0.704 121.022 120.400 -0.135 0.000 2.186 358 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 358 K C 1.942 178.413 176.600 -0.215 0.000 1.052 358 K CA 0.926 57.112 56.287 -0.167 0.000 0.965 358 K CB -0.048 32.339 32.500 -0.189 0.000 0.746 358 K HN -0.057 nan 8.250 nan 0.000 0.457 359 R N 1.118 121.432 120.500 -0.311 0.000 2.046 359 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 359 R C 0.075 176.308 176.300 -0.112 0.000 1.179 359 R CA 1.121 57.057 56.100 -0.274 0.000 0.952 359 R CB 0.135 30.195 30.300 -0.400 0.000 0.843 359 R HN 0.326 nan 8.270 nan 0.000 0.439 360 R N 1.265 121.730 120.500 -0.058 0.000 2.477 360 R HA 0.459 4.799 4.340 -0.000 0.000 0.285 360 R C -2.627 173.673 176.300 -0.001 0.000 1.415 360 R CA -1.564 54.528 56.100 -0.013 0.000 1.446 360 R CB 0.639 30.950 30.300 0.018 0.000 1.110 360 R HN 0.115 nan 8.270 nan 0.000 0.590 366 M N -0.530 119.176 119.600 0.177 0.000 2.175 366 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 366 M C 1.901 178.298 176.300 0.160 0.000 1.063 366 M CA 1.387 56.771 55.300 0.140 0.000 1.119 366 M CB -0.872 31.804 32.600 0.127 0.000 1.377 366 M HN 0.359 nan 8.290 nan 0.000 0.415 367 F N 2.417 122.382 119.950 0.025 0.000 2.046 367 F HA -0.191 4.336 4.527 0.000 0.000 0.297 367 F C -0.531 175.276 175.800 0.011 0.000 1.123 367 F CA 2.010 60.019 58.000 0.014 0.000 1.199 367 F CB -1.306 37.693 39.000 -0.001 0.000 0.972 367 F HN 0.100 nan 8.300 nan 0.000 0.474 368 P HA -0.164 nan 4.420 nan 0.000 0.219 368 P C 0.923 178.151 177.300 -0.120 0.000 1.150 368 P CA 1.744 64.730 63.100 -0.190 0.000 0.814 368 P CB -0.182 31.489 31.700 -0.048 0.000 0.787 369 K N -0.255 120.125 120.400 -0.034 0.000 2.057 369 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 369 K C 2.319 178.887 176.600 -0.052 0.000 1.049 369 K CA 1.143 57.417 56.287 -0.021 0.000 0.931 369 K CB -0.451 32.059 32.500 0.017 0.000 0.714 369 K HN 0.164 nan 8.250 nan 0.000 0.440 370 I N 0.577 121.108 120.570 -0.065 0.000 2.315 370 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 370 I C 1.893 177.948 176.117 -0.104 0.000 1.117 370 I CA 0.690 61.949 61.300 -0.069 0.000 1.404 370 I CB -0.057 37.918 38.000 -0.040 0.000 1.071 370 I HN 0.074 nan 8.210 nan 0.000 0.419 371 L N -0.181 120.922 121.223 -0.200 0.000 2.093 371 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 371 L C 2.391 179.191 176.870 -0.116 0.000 1.085 371 L CA 1.645 56.355 54.840 -0.216 0.000 0.755 371 L CB -0.611 41.205 42.059 -0.404 0.000 0.904 371 L HN 0.203 nan 8.230 nan 0.000 0.435 372 M N -0.967 118.579 119.600 -0.090 0.000 2.279 372 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 372 M C 1.951 178.257 176.300 0.011 0.000 1.062 372 M CA 1.190 56.468 55.300 -0.037 0.000 1.099 372 M CB -0.838 31.747 32.600 -0.024 0.000 1.394 372 M HN 0.126 nan 8.290 nan 0.000 0.426 373 K N 0.494 120.910 120.400 0.027 0.000 2.211 373 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 373 K C 1.901 178.582 176.600 0.136 0.000 1.047 373 K CA 1.019 57.388 56.287 0.137 0.000 0.935 373 K CB -0.674 31.899 32.500 0.122 0.000 0.728 373 K HN 0.433 nan 8.250 nan 0.000 0.452 374 I N 0.883 121.477 120.570 0.040 0.000 2.208 374 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 374 I C 2.049 178.163 176.117 -0.005 0.000 1.097 374 I CA 1.343 62.647 61.300 0.006 0.000 1.363 374 I CB -0.636 37.353 38.000 -0.019 0.000 1.051 374 I HN 0.126 nan 8.210 nan 0.000 0.413 375 T N 0.267 114.824 114.554 0.005 0.000 2.708 375 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 375 T C 1.485 176.184 174.700 -0.001 0.000 1.037 375 T CA 1.706 63.805 62.100 -0.000 0.000 1.146 375 T CB -0.352 68.519 68.868 0.005 0.000 0.865 375 T HN 0.320 nan 8.240 nan 0.000 0.435 376 D N 0.965 121.390 120.400 0.043 0.000 2.123 376 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 376 D C 2.007 178.230 176.300 -0.128 0.000 0.992 376 D CA 0.578 54.607 54.000 0.049 0.000 0.833 376 D CB -0.523 40.442 40.800 0.275 0.000 0.954 376 D HN 0.134 nan 8.370 nan 0.000 0.455 377 L N 0.957 122.065 121.223 -0.193 0.000 1.994 377 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 377 L C 2.342 179.096 176.870 -0.194 0.000 1.071 377 L CA 1.543 56.176 54.840 -0.346 0.000 0.745 377 L CB -0.613 41.306 42.059 -0.234 0.000 0.892 377 L HN -0.054 nan 8.230 nan 0.000 0.431 378 R N -1.202 119.235 120.500 -0.105 0.000 2.091 378 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 378 R C 2.412 178.675 176.300 -0.060 0.000 1.136 378 R CA 1.766 57.826 56.100 -0.066 0.000 0.959 378 R CB -0.521 29.756 30.300 -0.038 0.000 0.856 378 R HN 0.433 nan 8.270 nan 0.000 0.437 379 S N 0.376 116.041 115.700 -0.058 0.000 2.370 379 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 379 S C 2.046 176.617 174.600 -0.049 0.000 1.033 379 S CA 1.411 59.587 58.200 -0.040 0.000 1.011 379 S CB -0.167 63.019 63.200 -0.025 0.000 0.852 379 S HN 0.399 nan 8.310 nan 0.000 0.457 380 I N 1.615 122.131 120.570 -0.090 0.000 2.233 380 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 380 I C 2.745 178.828 176.117 -0.057 0.000 1.093 380 I CA 1.355 62.605 61.300 -0.082 0.000 1.380 380 I CB -0.643 37.260 38.000 -0.161 0.000 1.067 380 I HN 0.448 nan 8.210 nan 0.000 0.413 381 S N 1.607 117.262 115.700 -0.075 0.000 2.419 381 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 381 S C 2.191 176.775 174.600 -0.026 0.000 1.016 381 S CA 0.898 59.071 58.200 -0.045 0.000 0.974 381 S CB -0.549 62.620 63.200 -0.051 0.000 0.786 381 S HN 0.408 nan 8.310 nan 0.000 0.492 382 A N 2.196 125.000 122.820 -0.027 0.000 1.972 382 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 382 A C 2.177 179.755 177.584 -0.010 0.000 1.169 382 A CA 1.363 53.391 52.037 -0.016 0.000 0.635 382 A CB -0.521 18.470 19.000 -0.015 0.000 0.810 382 A HN 0.627 nan 8.150 nan 0.000 0.446 383 K N -0.398 119.996 120.400 -0.009 0.000 2.504 383 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 383 K C 1.818 178.416 176.600 -0.003 0.000 1.036 383 K CA 0.500 56.785 56.287 -0.003 0.000 0.984 383 K CB -0.190 32.312 32.500 0.005 0.000 0.788 383 K HN 0.463 nan 8.250 nan 0.000 0.488 384 G N 1.399 110.195 108.800 -0.005 0.000 2.422 384 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 384 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 384 G C 1.597 176.495 174.900 -0.004 0.000 1.140 384 G CA 0.746 45.843 45.100 -0.005 0.000 0.775 384 G HN 0.311 nan 8.290 nan 0.000 0.545 385 A N 0.953 123.770 122.820 -0.004 0.000 1.883 385 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 385 A C 2.150 179.728 177.584 -0.009 0.000 1.186 385 A CA 2.107 54.141 52.037 -0.004 0.000 0.624 385 A CB -0.468 18.529 19.000 -0.004 0.000 0.822 385 A HN 0.484 nan 8.150 nan 0.000 0.444 386 E N -0.989 119.205 120.200 -0.011 0.000 2.107 386 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 386 E C 2.233 178.818 176.600 -0.025 0.000 0.982 386 E CA 0.972 57.362 56.400 -0.016 0.000 0.809 386 E CB -0.069 29.623 29.700 -0.013 0.000 0.756 386 E HN 0.377 nan 8.360 nan 0.000 0.459 387 R N 0.482 120.968 120.500 -0.024 0.000 2.091 387 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 387 R C 2.131 178.401 176.300 -0.049 0.000 1.136 387 R CA 1.770 57.848 56.100 -0.038 0.000 0.959 387 R CB -0.802 29.478 30.300 -0.033 0.000 0.856 387 R HN 0.159 nan 8.270 nan 0.000 0.437 388 V N 0.798 120.696 119.914 -0.026 0.000 2.343 388 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 388 V C 2.317 178.384 176.094 -0.046 0.000 1.051 388 V CA 1.531 63.818 62.300 -0.021 0.000 1.036 388 V CB -0.594 31.235 31.823 0.009 0.000 0.654 388 V HN 0.208 nan 8.190 nan 0.000 0.451 389 I N 0.840 121.387 120.570 -0.038 0.000 2.226 389 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 389 I C 2.561 178.640 176.117 -0.063 0.000 1.100 389 I CA 2.058 63.334 61.300 -0.041 0.000 1.374 389 I CB -1.750 36.233 38.000 -0.029 0.000 1.057 389 I HN 0.353 nan 8.210 nan 0.000 0.413 390 T N 1.670 116.181 114.554 -0.071 0.000 2.708 390 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 390 T C 2.169 176.785 174.700 -0.140 0.000 1.037 390 T CA 1.114 63.161 62.100 -0.088 0.000 1.146 390 T CB -0.408 68.412 68.868 -0.079 0.000 0.865 390 T HN 0.223 nan 8.240 nan 0.000 0.435 391 L N 0.467 121.578 121.223 -0.187 0.000 2.046 391 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 391 L C 2.703 179.394 176.870 -0.297 0.000 1.077 391 L CA 1.443 56.083 54.840 -0.334 0.000 0.747 391 L CB -0.483 41.296 42.059 -0.466 0.000 0.896 391 L HN 0.209 nan 8.230 nan 0.000 0.432 392 K N -0.330 119.962 120.400 -0.179 0.000 2.063 392 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 392 K C 2.125 178.663 176.600 -0.105 0.000 1.048 392 K CA 1.751 57.969 56.287 -0.115 0.000 0.928 392 K CB -0.210 32.256 32.500 -0.057 0.000 0.713 392 K HN 0.282 nan 8.250 nan 0.000 0.442 393 M N 0.841 120.381 119.600 -0.099 0.000 2.296 393 M HA -0.173 4.307 4.480 -0.000 0.000 0.265 393 M C 1.139 177.383 176.300 -0.093 0.000 1.064 393 M CA 1.681 56.934 55.300 -0.079 0.000 1.109 393 M CB 0.174 32.735 32.600 -0.065 0.000 1.396 393 M HN 0.105 nan 8.290 nan 0.000 0.430 394 E N 0.731 120.847 120.200 -0.139 0.000 2.166 394 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 394 E C 0.941 177.447 176.600 -0.156 0.000 0.967 394 E CA 0.314 56.626 56.400 -0.146 0.000 0.840 394 E CB -0.066 29.526 29.700 -0.181 0.000 0.795 394 E HN 0.629 nan 8.360 nan 0.000 0.470 395 I N 0.073 120.513 120.570 -0.216 0.000 2.696 395 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 395 I C -1.491 174.588 176.117 -0.064 0.000 1.129 395 I CA -1.468 59.728 61.300 -0.173 0.000 1.410 395 I CB 0.515 38.368 38.000 -0.244 0.000 1.399 395 I HN -0.165 nan 8.210 nan 0.000 0.579 396 P HA 0.125 nan 4.420 nan 0.000 0.226 396 P C 0.789 178.103 177.300 0.023 0.000 1.161 396 P CA 0.618 63.721 63.100 0.005 0.000 0.804 396 P CB 0.254 31.964 31.700 0.017 0.000 0.829 397 G N 0.641 109.472 108.800 0.052 0.000 2.630 397 G HA2 0.399 4.359 3.960 -0.000 0.000 0.223 397 G HA3 0.399 4.359 3.960 -0.000 0.000 0.223 397 G C -0.449 174.491 174.900 0.067 0.000 1.434 397 G CA -0.105 45.035 45.100 0.067 0.000 1.057 397 G HN 0.314 nan 8.290 nan 0.000 0.570 398 S N -1.430 114.320 115.700 0.083 0.000 2.638 398 S HA 0.575 5.045 4.470 -0.000 0.000 0.298 398 S C -0.216 174.460 174.600 0.126 0.000 1.111 398 S CA -0.638 57.608 58.200 0.076 0.000 1.027 398 S CB 1.732 64.962 63.200 0.050 0.000 1.064 398 S HN 0.518 nan 8.310 nan 0.000 0.525 399 M N 2.268 121.937 119.600 0.114 0.000 2.217 399 M HA 0.381 4.861 4.480 -0.000 0.000 0.352 399 M C -2.644 173.717 176.300 0.101 0.000 1.376 399 M CA -1.869 53.529 55.300 0.163 0.000 1.107 399 M CB -0.208 32.461 32.600 0.115 0.000 1.723 399 M HN 0.400 nan 8.290 nan 0.000 0.461 400 P HA -0.026 nan 4.420 nan 0.000 0.261 400 P C -2.086 175.215 177.300 0.002 0.000 1.173 400 P CA -0.593 62.508 63.100 0.002 0.000 0.760 400 P CB -0.022 31.631 31.700 -0.078 0.000 0.783 401 P HA -0.206 nan 4.420 nan 0.000 0.218 401 P C 1.261 178.559 177.300 -0.004 0.000 1.154 401 P CA 1.778 64.878 63.100 -0.000 0.000 0.872 401 P CB -0.026 31.672 31.700 -0.003 0.000 0.790 402 L N -1.471 119.741 121.223 -0.017 0.000 2.156 402 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 402 L C 2.837 179.697 176.870 -0.016 0.000 1.095 402 L CA 0.926 55.756 54.840 -0.016 0.000 0.770 402 L CB -0.575 41.468 42.059 -0.027 0.000 0.914 402 L HN -0.108 nan 8.230 nan 0.000 0.439 403 I N -0.501 120.054 120.570 -0.025 0.000 2.286 403 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 403 I C 2.673 178.797 176.117 0.012 0.000 1.104 403 I CA 1.108 62.400 61.300 -0.014 0.000 1.397 403 I CB -0.264 37.728 38.000 -0.013 0.000 1.072 403 I HN 0.362 nan 8.210 nan 0.000 0.417 404 Q N 0.983 120.794 119.800 0.018 0.000 2.045 404 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 404 Q C 2.202 178.211 176.000 0.015 0.000 0.991 404 Q CA 1.772 57.588 55.803 0.022 0.000 0.851 404 Q CB 0.037 28.788 28.738 0.022 0.000 0.911 404 Q HN 0.324 nan 8.270 nan 0.000 0.418 405 E N 0.377 120.584 120.200 0.011 0.000 2.085 405 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 405 E C 1.850 178.458 176.600 0.014 0.000 0.994 405 E CA 1.389 57.796 56.400 0.012 0.000 0.801 405 E CB -0.338 29.369 29.700 0.012 0.000 0.743 405 E HN 0.496 nan 8.360 nan 0.000 0.453 406 M N -0.258 119.349 119.600 0.012 0.000 2.065 406 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 406 M C 1.583 177.892 176.300 0.014 0.000 1.069 406 M CA 1.452 56.760 55.300 0.014 0.000 1.110 406 M CB 0.087 32.692 32.600 0.008 0.000 1.328 406 M HN 0.025 nan 8.290 nan 0.000 0.405 407 L N 0.090 121.321 121.223 0.014 0.000 2.592 407 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 407 L C 0.394 177.271 176.870 0.011 0.000 1.127 407 L CA 0.401 55.248 54.840 0.012 0.000 0.884 407 L CB -0.719 41.349 42.059 0.014 0.000 1.065 407 L HN 0.385 nan 8.230 nan 0.000 0.457 408 E N 2.099 122.306 120.200 0.012 0.000 1.858 408 E HA 0.055 4.405 4.350 -0.000 0.000 0.267 408 E C -0.084 176.522 176.600 0.010 0.000 1.215 408 E CA 0.029 56.435 56.400 0.010 0.000 0.952 408 E CB 0.257 29.964 29.700 0.011 0.000 1.058 408 E HN 0.239 nan 8.360 nan 0.000 0.407 409 N N 0.000 118.705 118.700 0.008 0.000 1.763 409 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 409 N CA 0.000 53.054 53.050 0.007 0.000 0.885 409 N CB 0.000 38.492 38.487 0.009 0.000 1.341 409 N HN 0.000 nan 8.380 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