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 3g8i_1_A DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSX XXXXXPPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLXXX XXXXKEAEVR IFHCCQCTSV ETVTELTEFA KAIPGFANLD DATA SEQUENCE LNDQVTLLKY GVYEAIFAML SSVMNKDGML VAYGNGFITR EFLKSLRKPF DATA SEQUENCE CDIMEPKFDF AMKFNALELD DSDISLFVAA IICCGDRPGL LNVGHIEKMQ DATA SEQUENCE EGIVHVLRLH LQSNHPDDIF LFPKLLQKMA DLRQLVTEHA QLVQIIKKTE DATA SEQUENCE SDAALHPLLQ EIYRDMY 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.322 176.300 0.036 0.000 2.045 202 D CA 0.000 54.018 54.000 0.030 0.000 0.868 202 D CB 0.000 40.818 40.800 0.031 0.000 0.688 203 L N -1.192 120.059 121.223 0.046 0.000 3.347 203 L HA 0.476 4.815 4.340 -0.001 0.000 0.306 203 L C 0.883 177.788 176.870 0.058 0.000 1.301 203 L CA -0.685 54.188 54.840 0.056 0.000 0.985 203 L CB 0.215 42.319 42.059 0.075 0.000 1.400 203 L HN 0.230 nan 8.230 nan 0.000 0.601 204 K N -0.391 120.038 120.400 0.048 0.000 2.459 204 K HA 0.072 4.391 4.320 -0.001 0.000 0.193 204 K C 1.485 178.111 176.600 0.042 0.000 1.030 204 K CA 1.023 57.337 56.287 0.045 0.000 1.026 204 K CB 0.049 32.572 32.500 0.038 0.000 0.809 204 K HN 0.467 nan 8.250 nan 0.000 0.504 205 S N 0.145 115.869 115.700 0.040 0.000 2.523 205 S HA 0.067 4.536 4.470 -0.001 0.000 0.217 205 S C 1.670 176.295 174.600 0.042 0.000 0.996 205 S CA -0.418 57.805 58.200 0.039 0.000 0.921 205 S CB -0.071 63.148 63.200 0.031 0.000 0.829 205 S HN 0.191 nan 8.310 nan 0.000 0.495 206 L N 2.621 123.870 121.223 0.043 0.000 2.012 206 L HA 0.107 4.446 4.340 -0.001 0.000 0.210 206 L C 2.667 179.563 176.870 0.044 0.000 1.073 206 L CA 2.121 56.986 54.840 0.041 0.000 0.748 206 L CB -1.288 40.801 42.059 0.049 0.000 0.891 206 L HN 0.395 nan 8.230 nan 0.000 0.431 207 A N -0.742 122.104 122.820 0.043 0.000 1.902 207 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 207 A C 2.416 180.047 177.584 0.079 0.000 1.181 207 A CA 1.876 53.929 52.037 0.027 0.000 0.623 207 A CB -0.683 18.317 19.000 0.001 0.000 0.818 207 A HN 0.430 nan 8.150 nan 0.000 0.443 208 K N 0.196 120.652 120.400 0.093 0.000 2.057 208 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 208 K C 2.105 178.771 176.600 0.110 0.000 1.049 208 K CA 1.588 57.948 56.287 0.122 0.000 0.931 208 K CB -0.331 32.220 32.500 0.085 0.000 0.714 208 K HN 0.504 nan 8.250 nan 0.000 0.440 209 R N -0.053 120.491 120.500 0.073 0.000 2.115 209 R HA 0.014 4.354 4.340 -0.001 0.000 0.230 209 R C 2.489 178.830 176.300 0.069 0.000 1.111 209 R CA 1.191 57.321 56.100 0.049 0.000 0.976 209 R CB -0.180 30.130 30.300 0.016 0.000 0.870 209 R HN 0.214 nan 8.270 nan 0.000 0.445 210 I N -0.622 120.009 120.570 0.100 0.000 2.286 210 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 210 I C 2.196 178.547 176.117 0.390 0.000 1.104 210 I CA 0.857 62.255 61.300 0.164 0.000 1.397 210 I CB -0.263 37.822 38.000 0.143 0.000 1.072 210 I HN 0.111 nan 8.210 nan 0.000 0.417 211 Y N 1.820 122.199 120.300 0.133 0.000 2.145 211 Y HA -0.305 4.244 4.550 -0.001 0.000 0.286 211 Y C 2.525 178.548 175.900 0.204 0.000 1.145 211 Y CA 1.958 60.131 58.100 0.123 0.000 1.148 211 Y CB -0.628 37.844 38.460 0.020 0.000 0.981 211 Y HN 0.267 nan 8.280 nan 0.000 0.507 212 E N -0.268 119.996 120.200 0.108 0.000 2.085 212 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 212 E C 2.275 178.935 176.600 0.101 0.000 0.994 212 E CA 1.287 57.688 56.400 0.002 0.000 0.801 212 E CB -0.314 29.386 29.700 0.000 0.000 0.743 212 E HN 0.458 nan 8.360 nan 0.000 0.453 213 A N 0.237 123.161 122.820 0.174 0.000 1.933 213 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 213 A C 2.058 179.875 177.584 0.387 0.000 1.175 213 A CA 1.552 53.706 52.037 0.195 0.000 0.628 213 A CB -0.954 18.088 19.000 0.070 0.000 0.814 213 A HN 0.633 nan 8.150 nan 0.000 0.444 214 Y N 0.289 120.866 120.300 0.461 0.000 2.163 214 Y HA -0.127 4.423 4.550 -0.001 0.000 0.288 214 Y C 1.946 178.011 175.900 0.275 0.000 1.136 214 Y CA 1.927 60.293 58.100 0.442 0.000 1.147 214 Y CB -0.216 38.524 38.460 0.467 0.000 0.987 214 Y HN 0.198 nan 8.280 nan 0.000 0.509 215 L N 0.606 122.067 121.223 0.396 0.000 2.201 215 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 215 L C 2.479 179.371 176.870 0.036 0.000 1.105 215 L CA 1.725 56.674 54.840 0.182 0.000 0.775 215 L CB -0.451 41.628 42.059 0.033 0.000 0.913 215 L HN 0.210 nan 8.230 nan 0.000 0.440 216 K N 0.258 120.666 120.400 0.013 0.000 2.228 216 K HA -0.092 4.227 4.320 -0.001 0.000 0.202 216 K C 1.437 177.970 176.600 -0.111 0.000 1.051 216 K CA 1.385 57.647 56.287 -0.041 0.000 0.960 216 K CB 0.153 32.634 32.500 -0.032 0.000 0.743 216 K HN 0.293 nan 8.250 nan 0.000 0.458 217 N N -1.163 117.410 118.700 -0.212 0.000 2.368 217 N HA 0.114 4.854 4.740 -0.001 0.000 0.178 217 N C -0.804 174.378 175.510 -0.547 0.000 1.076 217 N CA -0.020 52.775 53.050 -0.424 0.000 0.889 217 N CB 0.437 38.566 38.487 -0.596 0.000 1.040 217 N HN -0.045 nan 8.380 nan 0.000 0.463 218 F N 1.793 121.610 119.950 -0.220 0.000 2.404 218 F HA 0.275 4.802 4.527 -0.001 0.000 0.354 218 F C 1.526 177.226 175.800 -0.166 0.000 1.122 218 F CA -1.307 56.538 58.000 -0.258 0.000 1.080 218 F CB 0.679 39.394 39.000 -0.475 0.000 1.131 218 F HN 0.055 nan 8.300 nan 0.000 0.471 219 N N 2.719 121.463 118.700 0.073 0.000 2.205 219 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 219 N C 0.474 176.035 175.510 0.085 0.000 1.015 219 N CA 0.978 54.067 53.050 0.066 0.000 0.862 219 N CB 0.146 38.695 38.487 0.102 0.000 0.986 219 N HN 0.534 nan 8.380 nan 0.000 0.429 220 M N 1.555 121.204 119.600 0.082 0.000 2.364 220 M HA 0.294 4.773 4.480 -0.001 0.000 0.334 220 M C -1.279 175.031 176.300 0.017 0.000 1.107 220 M CA -0.704 54.633 55.300 0.061 0.000 0.988 220 M CB 1.700 34.332 32.600 0.054 0.000 1.673 220 M HN 0.264 nan 8.290 nan 0.000 0.441 221 N N 2.159 120.897 118.700 0.063 0.000 2.831 221 N HA 0.437 5.176 4.740 -0.001 0.000 0.276 221 N C -0.302 175.295 175.510 0.145 0.000 1.416 221 N CA -0.939 52.183 53.050 0.120 0.000 0.799 221 N CB 0.797 39.421 38.487 0.229 0.000 1.554 221 N HN 0.651 nan 8.380 nan 0.000 0.541 222 K N -0.574 119.942 120.400 0.192 0.000 2.057 222 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 222 K C 1.239 177.912 176.600 0.121 0.000 1.050 222 K CA 1.264 57.638 56.287 0.145 0.000 0.935 222 K CB -0.273 32.311 32.500 0.140 0.000 0.715 222 K HN 0.399 nan 8.250 nan 0.000 0.439 223 V N 1.763 121.757 119.914 0.133 0.000 2.255 223 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 223 V C 2.392 178.540 176.094 0.090 0.000 1.051 223 V CA 2.186 64.549 62.300 0.104 0.000 1.018 223 V CB -0.571 31.317 31.823 0.109 0.000 0.641 223 V HN 0.417 nan 8.190 nan 0.000 0.445 224 K N 0.500 120.958 120.400 0.096 0.000 2.063 224 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 224 K C 2.150 178.800 176.600 0.082 0.000 1.048 224 K CA 1.772 58.109 56.287 0.083 0.000 0.928 224 K CB -0.370 32.180 32.500 0.084 0.000 0.713 224 K HN 0.424 nan 8.250 nan 0.000 0.442 225 A N 1.460 124.334 122.820 0.090 0.000 1.898 225 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 225 A C 2.104 179.738 177.584 0.085 0.000 1.181 225 A CA 1.093 53.185 52.037 0.092 0.000 0.620 225 A CB -0.397 18.660 19.000 0.094 0.000 0.819 225 A HN 0.226 nan 8.150 nan 0.000 0.442 226 R N -0.387 120.159 120.500 0.078 0.000 2.075 226 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 226 R C 2.140 178.470 176.300 0.049 0.000 1.126 226 R CA 1.354 57.492 56.100 0.064 0.000 0.963 226 R CB -1.259 29.076 30.300 0.059 0.000 0.858 226 R HN 0.425 nan 8.270 nan 0.000 0.435 227 V N 1.582 121.526 119.914 0.050 0.000 2.295 227 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 227 V C 2.433 178.548 176.094 0.034 0.000 1.049 227 V CA 1.653 63.976 62.300 0.039 0.000 1.024 227 V CB -0.410 31.439 31.823 0.042 0.000 0.648 227 V HN 0.192 nan 8.190 nan 0.000 0.447 228 I N -0.506 120.092 120.570 0.046 0.000 2.179 228 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 228 I C 2.338 178.467 176.117 0.019 0.000 1.088 228 I CA 1.602 62.928 61.300 0.044 0.000 1.357 228 I CB -0.350 37.693 38.000 0.071 0.000 1.051 228 I HN 0.261 nan 8.210 nan 0.000 0.409 229 L N -0.507 120.733 121.223 0.028 0.000 2.079 229 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 229 L C 1.022 177.857 176.870 -0.058 0.000 1.081 229 L CA 0.940 55.772 54.840 -0.014 0.000 0.752 229 L CB -0.330 41.757 42.059 0.047 0.000 0.896 229 L HN 0.173 nan 8.230 nan 0.000 0.433 238 P HA 0.330 nan 4.420 nan 0.000 0.276 238 P C -0.700 176.711 177.300 0.184 0.000 1.230 238 P CA -0.191 62.997 63.100 0.146 0.000 0.776 238 P CB 0.344 32.134 31.700 0.151 0.000 0.888 239 F N 3.193 123.195 119.950 0.088 0.000 2.578 239 F HA 0.087 4.613 4.527 -0.001 0.000 0.381 239 F C 0.056 175.934 175.800 0.129 0.000 1.069 239 F CA -0.051 58.000 58.000 0.086 0.000 1.231 239 F CB 0.504 39.541 39.000 0.063 0.000 1.086 239 F HN 0.036 nan 8.300 nan 0.000 0.564 240 V N 8.341 127.948 119.914 -0.513 0.000 2.432 240 V HA 0.205 4.325 4.120 -0.001 0.000 0.275 240 V C 0.304 176.141 176.094 -0.429 0.000 1.043 240 V CA -0.573 61.586 62.300 -0.235 0.000 0.925 240 V CB 1.132 32.918 31.823 -0.062 0.000 0.985 240 V HN 0.518 nan 8.190 nan 0.000 0.466 241 I N 6.196 126.658 120.570 -0.180 0.000 2.328 241 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 241 I C 0.940 176.832 176.117 -0.375 0.000 1.012 241 I CA -0.229 60.886 61.300 -0.308 0.000 1.195 241 I CB 0.551 38.444 38.000 -0.179 0.000 1.350 241 I HN 0.855 nan 8.210 nan 0.000 0.464 242 H N 3.322 122.094 119.070 -0.496 0.000 3.535 242 H HA 0.300 4.856 4.556 -0.001 0.000 0.260 242 H C -0.819 174.266 175.328 -0.405 0.000 1.173 242 H CA -0.358 55.485 56.048 -0.341 0.000 1.168 242 H CB 0.894 30.569 29.762 -0.145 0.000 1.568 242 H HN 0.607 nan 8.280 nan 0.000 0.602 243 D N -0.265 119.513 120.400 -1.036 0.000 2.665 243 D HA 0.067 4.707 4.640 -0.001 0.000 0.287 243 D C 1.004 177.000 176.300 -0.507 0.000 1.266 243 D CA -0.776 52.919 54.000 -0.508 0.000 0.830 243 D CB 0.668 41.325 40.800 -0.239 0.000 1.356 243 D HN -0.201 nan 8.370 nan 0.000 0.437 244 M N 0.116 119.694 119.600 -0.037 0.000 2.149 244 M HA -0.084 4.395 4.480 -0.001 0.000 0.261 244 M C 1.734 178.003 176.300 -0.053 0.000 1.064 244 M CA 1.657 56.978 55.300 0.035 0.000 1.102 244 M CB -1.088 31.573 32.600 0.102 0.000 1.369 244 M HN 0.770 nan 8.290 nan 0.000 0.408 245 E N 0.071 120.217 120.200 -0.090 0.000 2.072 245 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 245 E C 1.754 178.321 176.600 -0.055 0.000 0.982 245 E CA 1.934 58.302 56.400 -0.053 0.000 0.803 245 E CB 0.098 29.779 29.700 -0.031 0.000 0.755 245 E HN 0.579 nan 8.360 nan 0.000 0.453 246 T N 0.192 114.643 114.554 -0.172 0.000 2.833 246 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 246 T C 1.977 176.692 174.700 0.024 0.000 1.054 246 T CA 1.044 63.112 62.100 -0.053 0.000 1.135 246 T CB -0.410 68.232 68.868 -0.376 0.000 0.869 246 T HN 0.137 nan 8.240 nan 0.000 0.466 247 L N 1.350 122.484 121.223 -0.148 0.000 1.990 247 L HA -0.056 4.283 4.340 -0.001 0.000 0.213 247 L C 2.668 179.559 176.870 0.036 0.000 1.072 247 L CA 1.468 56.285 54.840 -0.038 0.000 0.755 247 L CB -1.157 40.912 42.059 0.017 0.000 0.889 247 L HN 0.442 nan 8.230 nan 0.000 0.432 248 C N -0.568 118.746 119.300 0.022 0.000 2.425 248 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 248 C C 2.720 177.713 174.990 0.007 0.000 1.280 248 C CA 1.150 60.181 59.018 0.021 0.000 1.744 248 C CB -0.977 26.773 27.740 0.016 0.000 1.989 248 C HN 0.607 nan 8.230 nan 0.000 0.491 249 M N 1.549 121.158 119.600 0.016 0.000 2.065 249 M HA -0.181 4.298 4.480 -0.001 0.000 0.259 249 M C 2.646 178.856 176.300 -0.150 0.000 1.071 249 M CA 2.343 57.609 55.300 -0.057 0.000 1.109 249 M CB -0.921 31.677 32.600 -0.004 0.000 1.313 249 M HN 0.415 nan 8.290 nan 0.000 0.408 250 A N 0.373 123.157 122.820 -0.059 0.000 1.948 250 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 250 A C 1.909 179.475 177.584 -0.031 0.000 1.177 250 A CA 1.996 53.996 52.037 -0.061 0.000 0.636 250 A CB -0.819 18.273 19.000 0.152 0.000 0.815 250 A HN 0.614 nan 8.150 nan 0.000 0.449 251 E N -0.640 119.561 120.200 0.002 0.000 2.204 251 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 251 E C 1.992 178.589 176.600 -0.006 0.000 0.989 251 E CA 1.124 57.532 56.400 0.014 0.000 0.824 251 E CB -0.065 29.654 29.700 0.032 0.000 0.756 251 E HN 0.604 nan 8.360 nan 0.000 0.477 252 K N -0.214 120.166 120.400 -0.035 0.000 2.076 252 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 252 K C 2.012 178.577 176.600 -0.057 0.000 1.051 252 K CA 1.293 57.555 56.287 -0.041 0.000 0.949 252 K CB 0.218 32.687 32.500 -0.051 0.000 0.726 252 K HN -0.018 nan 8.250 nan 0.000 0.443 253 T N 0.595 115.087 114.554 -0.104 0.000 3.010 253 T HA 0.120 4.469 4.350 -0.001 0.000 0.252 253 T C 1.638 176.297 174.700 -0.067 0.000 1.047 253 T CA 0.644 62.672 62.100 -0.121 0.000 1.140 253 T CB 0.234 68.951 68.868 -0.253 0.000 0.885 253 T HN 0.033 nan 8.240 nan 0.000 0.464 254 L N 0.231 121.427 121.223 -0.045 0.000 2.526 254 L HA 0.243 4.582 4.340 -0.001 0.000 0.210 254 L C 1.453 178.352 176.870 0.047 0.000 1.048 254 L CA 0.302 55.150 54.840 0.013 0.000 0.852 254 L CB 0.298 42.374 42.059 0.028 0.000 1.128 254 L HN 0.017 nan 8.230 nan 0.000 0.482 255 V N -0.150 119.786 119.914 0.036 0.000 3.331 255 V HA 0.254 4.374 4.120 -0.001 0.000 0.332 255 V C 2.076 178.201 176.094 0.051 0.000 1.341 255 V CA 0.565 62.896 62.300 0.052 0.000 1.218 255 V CB -0.553 31.302 31.823 0.055 0.000 1.152 255 V HN 0.291 nan 8.190 nan 0.000 0.445 256 A N 1.968 124.810 122.820 0.037 0.000 1.882 256 A HA -0.306 4.013 4.320 -0.001 0.000 0.220 256 A C 2.285 179.895 177.584 0.044 0.000 1.253 256 A CA 2.586 54.641 52.037 0.030 0.000 0.664 256 A CB -0.475 18.537 19.000 0.018 0.000 0.838 256 A HN 0.566 nan 8.150 nan 0.000 0.460 257 K N -0.605 119.827 120.400 0.052 0.000 2.209 257 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 257 K C 0.666 177.316 176.600 0.083 0.000 1.048 257 K CA 0.497 56.819 56.287 0.059 0.000 0.940 257 K CB -0.452 32.082 32.500 0.057 0.000 0.729 257 K HN 0.518 nan 8.250 nan 0.000 0.451 267 E N 1.337 121.517 120.200 -0.032 0.000 2.481 267 E HA -0.007 4.342 4.350 -0.001 0.000 0.263 267 E C 1.234 177.789 176.600 -0.075 0.000 0.992 267 E CA 0.723 57.093 56.400 -0.050 0.000 0.938 267 E CB 0.722 30.383 29.700 -0.064 0.000 0.933 267 E HN 0.574 nan 8.360 nan 0.000 0.453 268 A N 4.602 127.386 122.820 -0.059 0.000 1.859 268 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 268 A C 1.837 179.344 177.584 -0.129 0.000 1.198 268 A CA 2.188 54.198 52.037 -0.044 0.000 0.629 268 A CB -0.660 18.342 19.000 0.004 0.000 0.830 268 A HN 0.828 nan 8.150 nan 0.000 0.446 269 E N -0.547 119.490 120.200 -0.271 0.000 2.070 269 E HA -0.142 4.207 4.350 -0.001 0.000 0.197 269 E C 1.970 178.166 176.600 -0.673 0.000 1.004 269 E CA 1.386 57.451 56.400 -0.559 0.000 0.805 269 E CB -0.489 28.679 29.700 -0.887 0.000 0.744 269 E HN 0.335 nan 8.360 nan 0.000 0.451 270 V N 0.812 120.393 119.914 -0.554 0.000 2.343 270 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 270 V C 2.130 178.235 176.094 0.018 0.000 1.051 270 V CA 2.035 64.184 62.300 -0.251 0.000 1.036 270 V CB -0.418 31.338 31.823 -0.111 0.000 0.654 270 V HN 0.230 nan 8.190 nan 0.000 0.451 271 R N -0.326 120.172 120.500 -0.003 0.000 2.075 271 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 271 R C 2.252 178.630 176.300 0.130 0.000 1.126 271 R CA 1.569 57.720 56.100 0.084 0.000 0.963 271 R CB -0.432 29.900 30.300 0.053 0.000 0.858 271 R HN 0.425 nan 8.270 nan 0.000 0.435 272 I N 0.183 120.801 120.570 0.079 0.000 2.179 272 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 272 I C 2.247 178.470 176.117 0.177 0.000 1.088 272 I CA 1.382 62.750 61.300 0.113 0.000 1.357 272 I CB -0.299 37.751 38.000 0.085 0.000 1.051 272 I HN 0.081 nan 8.210 nan 0.000 0.409 273 F N 1.082 121.049 119.950 0.029 0.000 2.091 273 F HA -0.370 4.157 4.527 -0.001 0.000 0.299 273 F C 2.723 178.619 175.800 0.159 0.000 1.103 273 F CA 2.162 60.245 58.000 0.138 0.000 1.228 273 F CB -0.261 38.854 39.000 0.192 0.000 0.984 273 F HN 0.114 nan 8.300 nan 0.000 0.477 274 H N -0.662 118.478 119.070 0.116 0.000 2.352 274 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 274 H C 2.178 177.498 175.328 -0.013 0.000 1.097 274 H CA 2.300 58.359 56.048 0.019 0.000 1.311 274 H CB -0.731 29.074 29.762 0.071 0.000 1.377 274 H HN 0.376 nan 8.280 nan 0.000 0.504 275 C N -0.819 118.457 119.300 -0.041 0.000 2.457 275 C HA -0.072 4.387 4.460 -0.001 0.000 0.278 275 C C 3.125 178.042 174.990 -0.122 0.000 1.309 275 C CA 0.600 59.559 59.018 -0.098 0.000 1.735 275 C CB -1.060 26.689 27.740 0.014 0.000 1.992 275 C HN 0.760 nan 8.230 nan 0.000 0.493 276 C N 1.215 120.473 119.300 -0.069 0.000 2.413 276 C HA -0.191 4.268 4.460 -0.001 0.000 0.277 276 C C 2.933 177.847 174.990 -0.127 0.000 1.228 276 C CA 1.757 60.741 59.018 -0.057 0.000 1.731 276 C CB -1.657 26.103 27.740 0.033 0.000 2.042 276 C HN 0.758 nan 8.230 nan 0.000 0.468 277 Q N -0.005 119.665 119.800 -0.216 0.000 2.170 277 Q HA -0.190 4.150 4.340 -0.001 0.000 0.203 277 Q C 2.065 177.924 176.000 -0.236 0.000 0.976 277 Q CA 2.256 57.935 55.803 -0.207 0.000 0.858 277 Q CB -0.678 27.913 28.738 -0.244 0.000 0.907 277 Q HN 0.687 nan 8.270 nan 0.000 0.433 278 C N 0.901 120.020 119.300 -0.302 0.000 2.425 278 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 278 C C 2.697 177.565 174.990 -0.202 0.000 1.280 278 C CA 1.257 60.117 59.018 -0.263 0.000 1.744 278 C CB -1.196 26.382 27.740 -0.270 0.000 1.989 278 C HN 0.642 nan 8.230 nan 0.000 0.491 279 T N 0.759 115.201 114.554 -0.186 0.000 2.788 279 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 279 T C 2.038 176.629 174.700 -0.182 0.000 1.044 279 T CA 1.909 63.905 62.100 -0.173 0.000 1.139 279 T CB -0.218 68.555 68.868 -0.160 0.000 0.867 279 T HN 0.575 nan 8.240 nan 0.000 0.454 280 S N 0.810 116.395 115.700 -0.191 0.000 2.368 280 S HA -0.072 4.397 4.470 -0.001 0.000 0.225 280 S C 2.289 176.717 174.600 -0.287 0.000 1.030 280 S CA 0.727 58.776 58.200 -0.251 0.000 0.999 280 S CB -0.487 62.596 63.200 -0.195 0.000 0.844 280 S HN 0.268 nan 8.310 nan 0.000 0.459 281 V N 1.811 121.548 119.914 -0.294 0.000 2.287 281 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 281 V C 2.514 178.469 176.094 -0.231 0.000 1.053 281 V CA 2.227 64.320 62.300 -0.344 0.000 1.027 281 V CB -0.597 30.895 31.823 -0.552 0.000 0.646 281 V HN 0.553 nan 8.190 nan 0.000 0.447 282 E N -0.263 119.832 120.200 -0.174 0.000 2.072 282 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 282 E C 2.193 178.738 176.600 -0.092 0.000 0.985 282 E CA 1.739 58.079 56.400 -0.101 0.000 0.801 282 E CB -0.162 29.512 29.700 -0.044 0.000 0.750 282 E HN 0.618 nan 8.360 nan 0.000 0.452 283 T N 0.334 114.817 114.554 -0.118 0.000 2.788 283 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 283 T C 1.878 176.513 174.700 -0.109 0.000 1.044 283 T CA 1.239 63.285 62.100 -0.091 0.000 1.139 283 T CB -0.174 68.595 68.868 -0.165 0.000 0.867 283 T HN 0.029 nan 8.240 nan 0.000 0.454 284 V N 1.337 121.134 119.914 -0.195 0.000 2.407 284 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 284 V C 2.798 178.816 176.094 -0.128 0.000 1.055 284 V CA 1.892 64.073 62.300 -0.199 0.000 1.049 284 V CB -1.060 30.603 31.823 -0.267 0.000 0.662 284 V HN 0.504 nan 8.190 nan 0.000 0.455 285 T N -0.321 114.162 114.554 -0.118 0.000 2.720 285 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 285 T C 1.803 176.439 174.700 -0.105 0.000 1.037 285 T CA 1.907 63.950 62.100 -0.094 0.000 1.144 285 T CB -0.208 68.609 68.868 -0.085 0.000 0.864 285 T HN 0.637 nan 8.240 nan 0.000 0.444 286 E N 0.383 120.514 120.200 -0.115 0.000 2.106 286 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 286 E C 2.235 178.668 176.600 -0.279 0.000 0.984 286 E CA 0.703 56.964 56.400 -0.231 0.000 0.806 286 E CB -0.178 29.393 29.700 -0.215 0.000 0.750 286 E HN 0.408 nan 8.360 nan 0.000 0.458 287 L N 0.655 121.849 121.223 -0.049 0.000 2.141 287 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 287 L C 2.488 179.364 176.870 0.011 0.000 1.094 287 L CA 1.007 55.895 54.840 0.079 0.000 0.763 287 L CB -0.291 41.803 42.059 0.057 0.000 0.908 287 L HN 0.153 nan 8.230 nan 0.000 0.437 288 T N -1.069 113.450 114.554 -0.059 0.000 2.737 288 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 288 T C 1.794 176.435 174.700 -0.098 0.000 1.038 288 T CA 1.070 63.128 62.100 -0.071 0.000 1.144 288 T CB -0.046 68.794 68.868 -0.046 0.000 0.866 288 T HN 0.243 nan 8.240 nan 0.000 0.434 289 E N 0.717 120.854 120.200 -0.105 0.000 2.047 289 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 289 E C 1.878 178.401 176.600 -0.128 0.000 0.987 289 E CA 0.766 57.096 56.400 -0.116 0.000 0.799 289 E CB -0.577 29.044 29.700 -0.133 0.000 0.752 289 E HN 0.541 nan 8.360 nan 0.000 0.449 290 F N 1.695 121.456 119.950 -0.315 0.000 2.120 290 F HA -0.239 4.287 4.527 -0.001 0.000 0.300 290 F C 2.195 177.849 175.800 -0.244 0.000 1.095 290 F CA 1.787 59.625 58.000 -0.270 0.000 1.249 290 F CB -0.303 38.527 39.000 -0.284 0.000 0.995 290 F HN -0.006 nan 8.300 nan 0.000 0.480 291 A N 0.460 123.079 122.820 -0.336 0.000 1.902 291 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 291 A C 2.229 179.319 177.584 -0.824 0.000 1.181 291 A CA 1.730 53.262 52.037 -0.842 0.000 0.623 291 A CB -0.710 17.611 19.000 -1.131 0.000 0.818 291 A HN 0.473 nan 8.150 nan 0.000 0.443 292 K N -0.310 119.859 120.400 -0.385 0.000 2.280 292 K HA -0.057 4.262 4.320 -0.001 0.000 0.202 292 K C 1.835 178.375 176.600 -0.100 0.000 1.047 292 K CA 0.997 57.242 56.287 -0.070 0.000 0.942 292 K CB -0.236 32.262 32.500 -0.004 0.000 0.739 292 K HN 0.462 nan 8.250 nan 0.000 0.457 293 A N 0.998 123.686 122.820 -0.220 0.000 2.218 293 A HA 0.111 4.430 4.320 -0.001 0.000 0.209 293 A C 0.852 178.300 177.584 -0.228 0.000 1.168 293 A CA -0.114 51.810 52.037 -0.188 0.000 0.804 293 A CB -0.128 18.768 19.000 -0.174 0.000 0.834 293 A HN 0.095 nan 8.150 nan 0.000 0.482 294 I N 1.823 122.197 120.570 -0.327 0.000 2.533 294 I HA 0.129 4.299 4.170 -0.001 0.000 0.284 294 I C -2.292 173.790 176.117 -0.058 0.000 1.109 294 I CA -1.815 59.338 61.300 -0.245 0.000 1.412 294 I CB 0.888 38.709 38.000 -0.297 0.000 1.396 294 I HN 0.035 nan 8.210 nan 0.000 0.543 295 P HA 0.089 nan 4.420 nan 0.000 0.267 295 P C 0.827 178.152 177.300 0.041 0.000 1.205 295 P CA 0.559 63.665 63.100 0.009 0.000 0.765 295 P CB 0.817 32.522 31.700 0.008 0.000 0.828 296 G N 2.533 111.357 108.800 0.040 0.000 2.317 296 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.227 296 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.227 296 G C 0.916 175.843 174.900 0.045 0.000 1.042 296 G CA 0.195 45.315 45.100 0.033 0.000 0.623 296 G HN 0.487 nan 8.290 nan 0.000 0.509 297 F N 2.445 122.362 119.950 -0.056 0.000 2.102 297 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 297 F C 2.780 178.547 175.800 -0.054 0.000 1.105 297 F CA 2.586 60.554 58.000 -0.053 0.000 1.239 297 F CB -0.291 38.668 39.000 -0.068 0.000 0.991 297 F HN 0.364 nan 8.300 nan 0.000 0.474 298 A N -0.121 122.787 122.820 0.147 0.000 2.125 298 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 298 A C 1.664 179.207 177.584 -0.068 0.000 1.156 298 A CA 1.698 53.764 52.037 0.048 0.000 0.671 298 A CB -0.715 18.321 19.000 0.060 0.000 0.794 298 A HN 0.503 nan 8.150 nan 0.000 0.459 299 N N -0.454 118.185 118.700 -0.101 0.000 2.373 299 N HA 0.168 4.908 4.740 -0.001 0.000 0.181 299 N C 0.326 175.721 175.510 -0.191 0.000 1.082 299 N CA 0.095 53.067 53.050 -0.130 0.000 0.885 299 N CB -0.122 38.291 38.487 -0.123 0.000 0.977 299 N HN 0.450 nan 8.380 nan 0.000 0.462 300 L N 0.750 121.823 121.223 -0.250 0.000 2.473 300 L HA 0.068 4.407 4.340 -0.001 0.000 0.268 300 L C 0.951 177.695 176.870 -0.211 0.000 1.215 300 L CA -0.338 54.344 54.840 -0.264 0.000 0.823 300 L CB 0.281 42.114 42.059 -0.377 0.000 1.099 300 L HN 0.037 nan 8.230 nan 0.000 0.483 301 D N 1.190 121.497 120.400 -0.156 0.000 2.488 301 D HA -0.085 4.554 4.640 -0.001 0.000 0.238 301 D C 0.951 177.177 176.300 -0.123 0.000 1.138 301 D CA 0.105 54.039 54.000 -0.110 0.000 0.873 301 D CB 1.023 41.780 40.800 -0.072 0.000 1.183 301 D HN 0.436 nan 8.370 nan 0.000 0.458 302 L N 5.007 126.177 121.223 -0.088 0.000 2.127 302 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 302 L C 1.573 178.412 176.870 -0.052 0.000 1.089 302 L CA 1.452 56.249 54.840 -0.071 0.000 0.757 302 L CB -0.387 41.648 42.059 -0.039 0.000 0.899 302 L HN 0.488 nan 8.230 nan 0.000 0.434 303 N N 0.129 118.807 118.700 -0.037 0.000 2.188 303 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 303 N C 1.283 176.784 175.510 -0.016 0.000 1.018 303 N CA 1.493 54.535 53.050 -0.014 0.000 0.858 303 N CB -0.103 38.382 38.487 -0.003 0.000 0.989 303 N HN 0.401 nan 8.380 nan 0.000 0.426 304 D N 1.329 121.699 120.400 -0.050 0.000 2.117 304 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 304 D C 2.014 178.260 176.300 -0.091 0.000 0.982 304 D CA 0.828 54.792 54.000 -0.060 0.000 0.828 304 D CB -0.174 40.570 40.800 -0.092 0.000 0.967 304 D HN 0.328 nan 8.370 nan 0.000 0.464 305 Q N -0.003 119.688 119.800 -0.182 0.000 2.096 305 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 305 Q C 2.280 178.316 176.000 0.060 0.000 0.982 305 Q CA 0.873 56.555 55.803 -0.201 0.000 0.850 305 Q CB 0.036 28.622 28.738 -0.253 0.000 0.901 305 Q HN 0.169 nan 8.270 nan 0.000 0.422 306 V N 0.229 120.162 119.914 0.031 0.000 2.358 306 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 306 V C 2.171 178.306 176.094 0.069 0.000 1.047 306 V CA 2.062 64.393 62.300 0.051 0.000 1.035 306 V CB -0.643 31.197 31.823 0.027 0.000 0.658 306 V HN 0.420 nan 8.190 nan 0.000 0.452 307 T N 0.423 115.030 114.554 0.088 0.000 2.720 307 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 307 T C 1.872 176.707 174.700 0.225 0.000 1.037 307 T CA 1.550 63.752 62.100 0.172 0.000 1.144 307 T CB -0.279 68.682 68.868 0.154 0.000 0.864 307 T HN 0.280 nan 8.240 nan 0.000 0.444 308 L N 0.129 121.457 121.223 0.174 0.000 2.046 308 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 308 L C 2.451 179.431 176.870 0.184 0.000 1.077 308 L CA 1.151 56.115 54.840 0.207 0.000 0.747 308 L CB -0.468 41.752 42.059 0.268 0.000 0.896 308 L HN 0.267 nan 8.230 nan 0.000 0.432 309 L N -0.344 120.975 121.223 0.160 0.000 2.095 309 L HA -0.181 4.158 4.340 -0.001 0.000 0.204 309 L C 2.706 179.560 176.870 -0.027 0.000 1.080 309 L CA 0.976 55.856 54.840 0.067 0.000 0.759 309 L CB -0.389 41.710 42.059 0.067 0.000 0.914 309 L HN 0.235 nan 8.230 nan 0.000 0.439 310 K N 0.012 120.386 120.400 -0.043 0.000 2.020 310 K HA -0.245 4.074 4.320 -0.001 0.000 0.212 310 K C 1.973 178.404 176.600 -0.282 0.000 1.050 310 K CA 2.000 58.168 56.287 -0.199 0.000 0.929 310 K CB -0.238 32.108 32.500 -0.257 0.000 0.714 310 K HN 0.196 nan 8.250 nan 0.000 0.443 311 Y N -0.769 119.529 120.300 -0.004 0.000 2.523 311 Y HA 0.138 4.687 4.550 -0.001 0.000 0.279 311 Y C 2.155 178.048 175.900 -0.010 0.000 1.139 311 Y CA 0.802 58.902 58.100 -0.001 0.000 1.296 311 Y CB 0.456 38.914 38.460 -0.002 0.000 1.045 311 Y HN 0.257 nan 8.280 nan 0.000 0.538 312 G N -0.883 107.968 108.800 0.084 0.000 2.762 312 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.209 312 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.209 312 G C 1.632 176.487 174.900 -0.074 0.000 1.134 312 G CA 0.696 45.810 45.100 0.022 0.000 0.781 312 G HN 0.281 nan 8.290 nan 0.000 0.528 313 V N -1.668 118.156 119.914 -0.149 0.000 2.343 313 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 313 V C 2.274 178.118 176.094 -0.417 0.000 1.051 313 V CA 1.377 63.500 62.300 -0.295 0.000 1.036 313 V CB -1.010 30.567 31.823 -0.410 0.000 0.654 313 V HN 0.249 nan 8.190 nan 0.000 0.451 314 Y N 1.486 121.610 120.300 -0.294 0.000 2.314 314 Y HA 0.018 4.568 4.550 -0.001 0.000 0.293 314 Y C 2.685 178.359 175.900 -0.376 0.000 1.129 314 Y CA 1.666 59.505 58.100 -0.435 0.000 1.201 314 Y CB -0.380 37.910 38.460 -0.284 0.000 0.999 314 Y HN 0.358 nan 8.280 nan 0.000 0.541 315 E N -0.305 119.871 120.200 -0.041 0.000 2.058 315 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 315 E C 2.421 178.916 176.600 -0.174 0.000 0.997 315 E CA 1.136 57.495 56.400 -0.068 0.000 0.801 315 E CB -0.305 29.358 29.700 -0.062 0.000 0.746 315 E HN 0.438 nan 8.360 nan 0.000 0.450 316 A N 1.115 123.808 122.820 -0.211 0.000 1.902 316 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 316 A C 2.185 179.583 177.584 -0.310 0.000 1.181 316 A CA 1.126 53.019 52.037 -0.240 0.000 0.623 316 A CB -0.611 18.260 19.000 -0.215 0.000 0.818 316 A HN 0.150 nan 8.150 nan 0.000 0.443 317 I N -1.551 118.763 120.570 -0.427 0.000 2.163 317 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 317 I C 2.147 177.990 176.117 -0.456 0.000 1.085 317 I CA 1.471 62.452 61.300 -0.532 0.000 1.347 317 I CB -0.355 37.183 38.000 -0.770 0.000 1.044 317 I HN 0.325 nan 8.210 nan 0.000 0.408 318 F N 0.709 120.525 119.950 -0.223 0.000 2.325 318 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 318 F C 2.511 178.121 175.800 -0.317 0.000 1.090 318 F CA 0.794 58.620 58.000 -0.290 0.000 1.392 318 F CB -1.260 37.506 39.000 -0.390 0.000 1.053 318 F HN -0.005 nan 8.300 nan 0.000 0.521 319 A N 0.187 122.902 122.820 -0.175 0.000 1.858 319 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 319 A C 2.312 179.843 177.584 -0.089 0.000 1.190 319 A CA 1.859 53.754 52.037 -0.236 0.000 0.617 319 A CB -0.750 18.221 19.000 -0.048 0.000 0.827 319 A HN 0.319 nan 8.150 nan 0.000 0.443 320 M N -0.790 118.748 119.600 -0.104 0.000 2.175 320 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 320 M C 2.118 178.384 176.300 -0.057 0.000 1.063 320 M CA 1.025 56.265 55.300 -0.099 0.000 1.119 320 M CB -0.405 32.016 32.600 -0.299 0.000 1.377 320 M HN 0.362 nan 8.290 nan 0.000 0.415 321 L N -0.344 120.837 121.223 -0.070 0.000 2.129 321 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 321 L C 2.466 179.343 176.870 0.010 0.000 1.087 321 L CA 1.141 55.962 54.840 -0.032 0.000 0.757 321 L CB -0.542 41.524 42.059 0.010 0.000 0.896 321 L HN 0.318 nan 8.230 nan 0.000 0.434 322 S N -0.477 115.263 115.700 0.067 0.000 2.387 322 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 322 S C 2.045 176.724 174.600 0.131 0.000 1.035 322 S CA 1.597 59.880 58.200 0.137 0.000 1.014 322 S CB -0.124 63.261 63.200 0.308 0.000 0.836 322 S HN 0.474 nan 8.310 nan 0.000 0.466 323 S N 1.070 116.846 115.700 0.127 0.000 2.419 323 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 323 S C 1.795 176.453 174.600 0.096 0.000 1.016 323 S CA 1.264 59.535 58.200 0.118 0.000 0.974 323 S CB -0.334 62.935 63.200 0.114 0.000 0.786 323 S HN 0.629 nan 8.310 nan 0.000 0.492 324 V N -1.588 118.369 119.914 0.072 0.000 3.596 324 V HA 0.419 4.538 4.120 -0.001 0.000 0.289 324 V C 0.041 176.199 176.094 0.106 0.000 1.336 324 V CA -0.152 62.200 62.300 0.087 0.000 1.137 324 V CB -0.887 30.971 31.823 0.058 0.000 0.966 324 V HN 0.288 nan 8.190 nan 0.000 0.428 325 M N 3.127 122.774 119.600 0.078 0.000 2.436 325 M HA 0.598 5.078 4.480 -0.001 0.000 0.331 325 M C -0.397 176.015 176.300 0.187 0.000 1.135 325 M CA -0.375 54.972 55.300 0.080 0.000 0.987 325 M CB 1.893 34.384 32.600 -0.182 0.000 1.687 325 M HN 0.480 nan 8.290 nan 0.000 0.445 326 N N 1.009 119.899 118.700 0.317 0.000 3.167 326 N HA 0.408 5.148 4.740 -0.001 0.000 0.323 326 N C -0.244 175.481 175.510 0.358 0.000 1.478 326 N CA -1.118 52.104 53.050 0.286 0.000 0.753 326 N CB 0.440 39.069 38.487 0.238 0.000 1.721 326 N HN 0.578 nan 8.380 nan 0.000 0.618 327 K N -1.679 118.866 120.400 0.241 0.000 2.442 327 K HA 0.050 4.370 4.320 -0.001 0.000 0.198 327 K C -0.272 176.401 176.600 0.121 0.000 1.042 327 K CA 1.279 57.675 56.287 0.183 0.000 0.958 327 K CB -0.083 32.482 32.500 0.108 0.000 0.766 327 K HN 0.392 nan 8.250 nan 0.000 0.474 328 D N 0.130 120.653 120.400 0.204 0.000 2.423 328 D HA 0.160 4.799 4.640 -0.001 0.000 0.208 328 D C 0.795 177.197 176.300 0.171 0.000 1.068 328 D CA 0.791 54.900 54.000 0.181 0.000 0.860 328 D CB 1.228 42.186 40.800 0.263 0.000 0.992 328 D HN 0.403 nan 8.370 nan 0.000 0.504 329 G N 0.649 109.611 108.800 0.270 0.000 2.344 329 G HA2 0.394 4.353 3.960 -0.001 0.000 0.282 329 G HA3 0.394 4.353 3.960 -0.001 0.000 0.282 329 G C -1.612 173.318 174.900 0.050 0.000 1.281 329 G CA -0.279 44.780 45.100 -0.069 0.000 0.877 329 G HN 0.069 nan 8.290 nan 0.000 0.494 330 M N -0.802 118.534 119.600 -0.440 0.000 2.578 330 M HA 0.750 5.229 4.480 -0.001 0.000 0.276 330 M C -1.393 174.869 176.300 -0.063 0.000 1.245 330 M CA -0.968 54.299 55.300 -0.054 0.000 0.871 330 M CB 1.749 34.331 32.600 -0.030 0.000 1.722 330 M HN 0.501 nan 8.290 nan 0.000 0.473 331 L N 2.284 123.608 121.223 0.168 0.000 2.464 331 L HA 0.755 5.095 4.340 -0.001 0.000 0.264 331 L C 0.056 176.965 176.870 0.064 0.000 1.199 331 L CA -0.735 54.217 54.840 0.187 0.000 0.818 331 L CB 1.089 43.258 42.059 0.183 0.000 1.102 331 L HN 0.696 nan 8.230 nan 0.000 0.473 332 V N -1.174 118.779 119.914 0.064 0.000 3.181 332 V HA 0.818 4.937 4.120 -0.001 0.000 0.308 332 V C 0.117 176.188 176.094 -0.038 0.000 1.214 332 V CA -0.724 61.571 62.300 -0.009 0.000 1.053 332 V CB 1.425 33.260 31.823 0.020 0.000 1.069 332 V HN 1.060 nan 8.190 nan 0.000 0.441 333 A N 1.114 123.831 122.820 -0.170 0.000 2.312 333 A HA -0.170 4.149 4.320 -0.001 0.000 0.286 333 A C 0.380 177.938 177.584 -0.044 0.000 1.425 333 A CA 1.323 53.238 52.037 -0.203 0.000 0.748 333 A CB -2.609 16.416 19.000 0.042 0.000 1.126 333 A HN 2.317 nan 8.150 nan 0.000 0.368 334 Y N -2.953 117.371 120.300 0.040 0.000 3.589 334 Y HA -0.155 4.394 4.550 -0.001 0.000 0.218 334 Y C 1.961 177.893 175.900 0.055 0.000 1.234 334 Y CA 1.681 59.803 58.100 0.037 0.000 1.576 334 Y CB -1.847 36.629 38.460 0.025 0.000 1.487 334 Y HN 2.417 nan 8.280 nan 0.000 0.616 335 G N -1.072 107.813 108.800 0.143 0.000 2.162 335 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.260 335 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.260 335 G C 0.919 175.914 174.900 0.159 0.000 0.976 335 G CA 0.428 45.617 45.100 0.148 0.000 0.655 335 G HN 0.485 nan 8.290 nan 0.000 0.533 336 N N 0.814 119.616 118.700 0.171 0.000 2.463 336 N HA 0.201 4.941 4.740 -0.001 0.000 0.181 336 N C 1.182 176.809 175.510 0.195 0.000 1.078 336 N CA 1.278 54.427 53.050 0.166 0.000 0.902 336 N CB 0.380 38.965 38.487 0.162 0.000 0.970 336 N HN 0.812 nan 8.380 nan 0.000 0.451 337 G N -0.678 108.243 108.800 0.202 0.000 2.680 337 G HA2 0.593 4.553 3.960 -0.001 0.000 0.290 337 G HA3 0.593 4.553 3.960 -0.001 0.000 0.290 337 G C -1.897 173.179 174.900 0.293 0.000 1.355 337 G CA -0.509 44.743 45.100 0.254 0.000 0.903 337 G HN 0.052 nan 8.290 nan 0.000 0.474 338 F N 0.701 120.708 119.950 0.096 0.000 2.557 338 F HA 0.693 5.219 4.527 -0.001 0.000 0.316 338 F C -0.994 174.853 175.800 0.078 0.000 1.141 338 F CA -1.014 57.036 58.000 0.082 0.000 0.922 338 F CB 1.750 40.786 39.000 0.061 0.000 1.194 338 F HN 0.414 nan 8.300 nan 0.000 0.443 339 I N 5.926 126.270 120.570 -0.378 0.000 2.404 339 I HA 0.359 4.528 4.170 -0.001 0.000 0.293 339 I C -0.168 175.695 176.117 -0.424 0.000 0.992 339 I CA -0.378 60.787 61.300 -0.224 0.000 1.149 339 I CB 1.702 39.703 38.000 0.003 0.000 1.315 339 I HN 0.784 nan 8.210 nan 0.000 0.446 340 T N 3.237 117.699 114.554 -0.154 0.000 2.904 340 T HA 0.240 4.590 4.350 -0.001 0.000 0.290 340 T C 1.093 175.763 174.700 -0.050 0.000 1.018 340 T CA -0.431 61.614 62.100 -0.093 0.000 1.075 340 T CB 1.409 70.336 68.868 0.099 0.000 0.986 340 T HN 0.775 nan 8.240 nan 0.000 0.523 341 R N 0.533 120.929 120.500 -0.174 0.000 2.120 341 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 341 R C 2.224 178.407 176.300 -0.195 0.000 1.123 341 R CA 1.221 57.083 56.100 -0.398 0.000 0.975 341 R CB -0.104 29.795 30.300 -0.668 0.000 0.866 341 R HN 0.782 nan 8.270 nan 0.000 0.446 342 E N -0.235 119.926 120.200 -0.065 0.000 2.072 342 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 342 E C 1.659 178.300 176.600 0.068 0.000 0.982 342 E CA 0.898 57.295 56.400 -0.005 0.000 0.803 342 E CB -0.218 29.501 29.700 0.031 0.000 0.755 342 E HN 0.259 nan 8.360 nan 0.000 0.453 343 F N 1.763 121.701 119.950 -0.021 0.000 2.095 343 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 343 F C 2.168 177.965 175.800 -0.005 0.000 1.104 343 F CA 1.260 59.259 58.000 -0.002 0.000 1.232 343 F CB -0.441 38.563 39.000 0.007 0.000 0.987 343 F HN -0.055 nan 8.300 nan 0.000 0.475 344 L N 0.205 121.396 121.223 -0.053 0.000 2.042 344 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 344 L C 2.448 179.241 176.870 -0.129 0.000 1.076 344 L CA 1.574 56.341 54.840 -0.121 0.000 0.749 344 L CB -0.743 41.337 42.059 0.034 0.000 0.893 344 L HN 0.095 nan 8.230 nan 0.000 0.432 345 K N -0.162 120.177 120.400 -0.103 0.000 2.209 345 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 345 K C 2.165 178.713 176.600 -0.086 0.000 1.048 345 K CA 1.579 57.818 56.287 -0.080 0.000 0.940 345 K CB -0.228 32.229 32.500 -0.071 0.000 0.729 345 K HN 0.390 nan 8.250 nan 0.000 0.451 346 S N 0.499 116.124 115.700 -0.126 0.000 2.561 346 S HA -0.000 4.469 4.470 -0.001 0.000 0.225 346 S C 0.830 175.341 174.600 -0.150 0.000 0.977 346 S CA -0.223 57.909 58.200 -0.112 0.000 0.926 346 S CB -0.164 62.991 63.200 -0.076 0.000 0.769 346 S HN -0.033 nan 8.310 nan 0.000 0.533 347 L N 3.226 124.329 121.223 -0.199 0.000 2.483 347 L HA 0.243 4.582 4.340 -0.001 0.000 0.275 347 L C 1.003 177.848 176.870 -0.042 0.000 1.220 347 L CA 0.239 54.989 54.840 -0.151 0.000 0.833 347 L CB 0.029 42.015 42.059 -0.122 0.000 1.102 347 L HN 0.481 nan 8.230 nan 0.000 0.490 348 R N 1.631 122.134 120.500 0.006 0.000 2.539 348 R HA 0.271 4.610 4.340 -0.001 0.000 0.275 348 R C -0.413 175.931 176.300 0.074 0.000 1.077 348 R CA -0.669 55.454 56.100 0.038 0.000 1.097 348 R CB 0.388 30.717 30.300 0.048 0.000 1.018 348 R HN 0.391 nan 8.270 nan 0.000 0.483 349 K N 2.439 122.841 120.400 0.004 0.000 2.485 349 K HA 0.035 4.354 4.320 -0.001 0.000 0.277 349 K C -1.624 174.904 176.600 -0.121 0.000 0.990 349 K CA -0.998 55.252 56.287 -0.062 0.000 0.994 349 K CB 0.528 32.983 32.500 -0.074 0.000 0.906 349 K HN 0.548 nan 8.250 nan 0.000 0.488 350 P HA 0.019 nan 4.420 nan 0.000 0.255 350 P C 0.333 177.408 177.300 -0.374 0.000 1.248 350 P CA 0.462 63.335 63.100 -0.378 0.000 0.807 350 P CB 0.231 31.642 31.700 -0.481 0.000 1.150 351 F N 1.362 121.241 119.950 -0.119 0.000 2.126 351 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 351 F C 2.662 178.440 175.800 -0.036 0.000 1.096 351 F CA 1.501 59.452 58.000 -0.081 0.000 1.255 351 F CB -1.889 37.064 39.000 -0.079 0.000 0.997 351 F HN 0.094 nan 8.300 nan 0.000 0.479 352 C N -0.579 118.781 119.300 0.101 0.000 2.411 352 C HA -0.169 4.290 4.460 -0.001 0.000 0.279 352 C C 2.123 177.131 174.990 0.031 0.000 1.288 352 C CA 0.611 59.653 59.018 0.041 0.000 1.764 352 C CB -1.197 26.540 27.740 -0.004 0.000 1.974 352 C HN 0.366 nan 8.230 nan 0.000 0.498 353 D N 1.648 122.044 120.400 -0.007 0.000 2.347 353 D HA 0.039 4.679 4.640 -0.001 0.000 0.215 353 D C 1.933 178.235 176.300 0.004 0.000 0.976 353 D CA 1.189 55.177 54.000 -0.020 0.000 0.884 353 D CB -0.303 40.456 40.800 -0.068 0.000 0.915 353 D HN 0.844 nan 8.370 nan 0.000 0.526 354 I N -3.440 117.155 120.570 0.042 0.000 3.419 354 I HA 0.013 4.182 4.170 -0.001 0.000 0.286 354 I C 1.710 177.910 176.117 0.137 0.000 1.268 354 I CA 0.219 61.583 61.300 0.106 0.000 1.414 354 I CB 0.011 38.122 38.000 0.185 0.000 1.074 354 I HN -0.231 nan 8.210 nan 0.000 0.457 355 M N 1.056 120.738 119.600 0.138 0.000 2.257 355 M HA 0.030 4.509 4.480 -0.001 0.000 0.260 355 M C 2.279 178.733 176.300 0.257 0.000 1.102 355 M CA 1.421 56.839 55.300 0.197 0.000 1.169 355 M CB -1.202 31.522 32.600 0.206 0.000 1.323 355 M HN 0.227 nan 8.290 nan 0.000 0.447 356 E N 1.038 121.352 120.200 0.189 0.000 2.077 356 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 356 E C -0.948 175.768 176.600 0.192 0.000 0.989 356 E CA 1.659 58.179 56.400 0.201 0.000 0.800 356 E CB -1.377 28.364 29.700 0.067 0.000 0.746 356 E HN 0.188 nan 8.360 nan 0.000 0.452 357 P HA -0.174 nan 4.420 nan 0.000 0.218 357 P C 0.732 178.063 177.300 0.053 0.000 1.146 357 P CA 1.579 64.716 63.100 0.062 0.000 0.813 357 P CB 0.020 31.721 31.700 0.002 0.000 0.778 358 K N -1.439 118.963 120.400 0.002 0.000 2.097 358 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 358 K C 1.974 178.576 176.600 0.004 0.000 1.050 358 K CA 1.284 57.515 56.287 -0.094 0.000 0.938 358 K CB -1.148 31.213 32.500 -0.232 0.000 0.718 358 K HN 0.267 nan 8.250 nan 0.000 0.442 359 F N 2.263 122.248 119.950 0.059 0.000 2.206 359 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 359 F C 2.377 178.225 175.800 0.081 0.000 1.090 359 F CA 1.241 59.286 58.000 0.075 0.000 1.323 359 F CB -0.274 38.757 39.000 0.050 0.000 1.028 359 F HN 0.138 nan 8.300 nan 0.000 0.492 360 D N -0.032 120.525 120.400 0.263 0.000 2.104 360 D HA -0.268 4.371 4.640 -0.001 0.000 0.194 360 D C 2.207 178.593 176.300 0.144 0.000 0.994 360 D CA 1.378 55.477 54.000 0.165 0.000 0.830 360 D CB -0.226 40.650 40.800 0.126 0.000 0.959 360 D HN 0.292 nan 8.370 nan 0.000 0.452 361 F N 1.397 121.365 119.950 0.030 0.000 2.146 361 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 361 F C 2.223 178.060 175.800 0.062 0.000 1.096 361 F CA 1.672 59.684 58.000 0.021 0.000 1.275 361 F CB -0.458 38.516 39.000 -0.043 0.000 1.008 361 F HN -0.018 nan 8.300 nan 0.000 0.480 362 A N 0.757 123.712 122.820 0.225 0.000 1.902 362 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 362 A C 2.180 179.801 177.584 0.062 0.000 1.181 362 A CA 1.889 54.022 52.037 0.161 0.000 0.623 362 A CB -0.709 18.348 19.000 0.095 0.000 0.818 362 A HN 0.422 nan 8.150 nan 0.000 0.443 363 M N -0.168 119.474 119.600 0.069 0.000 2.108 363 M HA -0.132 4.348 4.480 -0.001 0.000 0.261 363 M C 1.912 178.200 176.300 -0.020 0.000 1.066 363 M CA 1.650 56.983 55.300 0.056 0.000 1.107 363 M CB -1.204 31.449 32.600 0.088 0.000 1.356 363 M HN 0.409 nan 8.290 nan 0.000 0.406 364 K N -1.114 119.233 120.400 -0.088 0.000 2.103 364 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 364 K C 1.937 178.420 176.600 -0.195 0.000 1.052 364 K CA 1.013 57.212 56.287 -0.146 0.000 0.945 364 K CB -0.250 32.142 32.500 -0.179 0.000 0.722 364 K HN 0.169 nan 8.250 nan 0.000 0.443 365 F N 2.192 121.861 119.950 -0.469 0.000 2.206 365 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 365 F C 1.520 177.197 175.800 -0.205 0.000 1.090 365 F CA 1.353 59.105 58.000 -0.414 0.000 1.323 365 F CB -0.018 38.678 39.000 -0.507 0.000 1.028 365 F HN 0.054 nan 8.300 nan 0.000 0.492 366 N N 0.017 118.689 118.700 -0.047 0.000 2.381 366 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 366 N C 1.787 177.227 175.510 -0.117 0.000 1.025 366 N CA 0.552 53.562 53.050 -0.067 0.000 0.888 366 N CB -0.196 38.311 38.487 0.033 0.000 0.965 366 N HN 0.321 nan 8.380 nan 0.000 0.438 367 A N 0.777 123.524 122.820 -0.122 0.000 2.172 367 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 367 A C 1.905 179.400 177.584 -0.149 0.000 1.154 367 A CA 0.647 52.620 52.037 -0.105 0.000 0.701 367 A CB -0.316 18.634 19.000 -0.083 0.000 0.789 367 A HN 0.219 nan 8.150 nan 0.000 0.465 368 L N -1.380 119.693 121.223 -0.250 0.000 2.492 368 L HA 0.009 4.349 4.340 -0.001 0.000 0.223 368 L C 0.416 177.130 176.870 -0.260 0.000 1.132 368 L CA 0.425 55.084 54.840 -0.302 0.000 0.850 368 L CB -0.444 41.324 42.059 -0.485 0.000 0.966 368 L HN 0.447 nan 8.230 nan 0.000 0.454 369 E N 0.736 120.814 120.200 -0.203 0.000 2.360 369 E HA -0.213 4.137 4.350 -0.001 0.000 0.238 369 E C -0.215 176.341 176.600 -0.074 0.000 1.186 369 E CA -0.046 56.295 56.400 -0.099 0.000 0.719 369 E CB -1.401 28.282 29.700 -0.029 0.000 1.236 369 E HN 0.416 nan 8.360 nan 0.000 0.386 370 L N 0.856 121.955 121.223 -0.207 0.000 2.483 370 L HA 0.077 4.416 4.340 -0.001 0.000 0.275 370 L C 1.066 177.931 176.870 -0.007 0.000 1.220 370 L CA 0.286 55.044 54.840 -0.137 0.000 0.833 370 L CB 0.110 41.996 42.059 -0.289 0.000 1.102 370 L HN 0.178 nan 8.230 nan 0.000 0.490 371 D N -1.055 119.374 120.400 0.049 0.000 2.494 371 D HA 0.131 4.770 4.640 -0.001 0.000 0.259 371 D C 0.292 176.567 176.300 -0.041 0.000 1.109 371 D CA -0.648 53.365 54.000 0.020 0.000 1.040 371 D CB 0.632 41.441 40.800 0.016 0.000 1.175 371 D HN 0.342 nan 8.370 nan 0.000 0.584 372 D N -0.690 119.689 120.400 -0.034 0.000 2.149 372 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 372 D C 1.985 177.978 176.300 -0.512 0.000 0.990 372 D CA 1.933 55.852 54.000 -0.135 0.000 0.839 372 D CB -0.235 40.684 40.800 0.199 0.000 0.948 372 D HN 0.497 nan 8.370 nan 0.000 0.460 373 S N 0.697 115.999 115.700 -0.662 0.000 2.402 373 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 373 S C 1.488 175.748 174.600 -0.567 0.000 1.021 373 S CA 0.930 58.473 58.200 -1.095 0.000 0.974 373 S CB -0.047 62.462 63.200 -1.152 0.000 0.800 373 S HN 0.082 nan 8.310 nan 0.000 0.484 374 D N 1.850 122.124 120.400 -0.211 0.000 2.123 374 D HA 0.072 4.711 4.640 -0.001 0.000 0.200 374 D C 2.008 178.276 176.300 -0.052 0.000 0.976 374 D CA 1.054 55.028 54.000 -0.043 0.000 0.831 374 D CB -0.355 40.478 40.800 0.055 0.000 0.974 374 D HN 0.441 nan 8.370 nan 0.000 0.469 375 I N 1.647 122.158 120.570 -0.098 0.000 2.286 375 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 375 I C 2.634 178.730 176.117 -0.036 0.000 1.115 375 I CA 1.145 62.459 61.300 0.023 0.000 1.392 375 I CB -0.262 37.753 38.000 0.025 0.000 1.065 375 I HN 0.001 nan 8.210 nan 0.000 0.418 376 S N 1.394 116.876 115.700 -0.363 0.000 2.368 376 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 376 S C 2.000 176.691 174.600 0.152 0.000 1.030 376 S CA 1.038 59.132 58.200 -0.177 0.000 0.999 376 S CB -0.885 62.182 63.200 -0.221 0.000 0.844 376 S HN 0.420 nan 8.310 nan 0.000 0.459 377 L N -0.518 120.738 121.223 0.055 0.000 2.093 377 L HA 0.047 4.386 4.340 -0.001 0.000 0.208 377 L C 2.549 179.554 176.870 0.225 0.000 1.085 377 L CA 1.478 56.393 54.840 0.126 0.000 0.755 377 L CB -0.641 41.434 42.059 0.026 0.000 0.904 377 L HN 0.278 nan 8.230 nan 0.000 0.435 378 F N 0.460 120.460 119.950 0.083 0.000 2.102 378 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 378 F C 2.267 178.142 175.800 0.124 0.000 1.105 378 F CA 1.520 59.593 58.000 0.121 0.000 1.239 378 F CB -0.362 38.725 39.000 0.146 0.000 0.991 378 F HN -0.260 nan 8.300 nan 0.000 0.474 379 V N 0.357 120.325 119.914 0.090 0.000 2.427 379 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 379 V C 2.734 178.908 176.094 0.132 0.000 1.051 379 V CA 1.601 63.885 62.300 -0.028 0.000 1.048 379 V CB -1.533 30.242 31.823 -0.079 0.000 0.666 379 V HN 0.469 nan 8.190 nan 0.000 0.456 380 A N 0.170 123.193 122.820 0.339 0.000 1.908 380 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 380 A C 2.435 180.098 177.584 0.132 0.000 1.181 380 A CA 2.227 54.453 52.037 0.316 0.000 0.627 380 A CB -0.787 18.375 19.000 0.269 0.000 0.818 380 A HN 0.576 nan 8.150 nan 0.000 0.445 381 A N -0.218 122.651 122.820 0.081 0.000 1.902 381 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 381 A C 2.124 179.690 177.584 -0.029 0.000 1.181 381 A CA 1.499 53.561 52.037 0.042 0.000 0.623 381 A CB -0.598 18.441 19.000 0.066 0.000 0.818 381 A HN 0.499 nan 8.150 nan 0.000 0.443 382 I N -0.525 119.957 120.570 -0.148 0.000 2.208 382 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 382 I C 2.305 178.405 176.117 -0.029 0.000 1.097 382 I CA 1.449 62.655 61.300 -0.156 0.000 1.363 382 I CB -0.248 37.575 38.000 -0.296 0.000 1.051 382 I HN 0.324 nan 8.210 nan 0.000 0.413 383 I N -0.174 120.411 120.570 0.025 0.000 2.202 383 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 383 I C 1.165 177.363 176.117 0.135 0.000 1.091 383 I CA 0.796 62.146 61.300 0.082 0.000 1.368 383 I CB -0.184 37.864 38.000 0.081 0.000 1.058 383 I HN 0.233 nan 8.210 nan 0.000 0.410 384 C N 1.645 121.022 119.300 0.129 0.000 2.861 384 C HA 0.253 4.712 4.460 -0.001 0.000 0.542 384 C C 0.604 175.655 174.990 0.103 0.000 1.074 384 C CA -1.260 57.851 59.018 0.154 0.000 1.232 384 C CB -1.754 26.079 27.740 0.155 0.000 1.433 384 C HN 0.510 nan 8.230 nan 0.000 0.606 385 C N 1.275 120.629 119.300 0.089 0.000 2.298 385 C HA 0.638 5.097 4.460 -0.001 0.000 0.323 385 C C 1.614 176.629 174.990 0.043 0.000 1.284 385 C CA -0.061 58.990 59.018 0.055 0.000 1.577 385 C CB -0.109 27.654 27.740 0.038 0.000 2.249 385 C HN 0.899 nan 8.230 nan 0.000 0.497 386 G N 3.132 111.952 108.800 0.034 0.000 2.650 386 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.214 386 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.214 386 G C 0.568 175.469 174.900 0.000 0.000 1.136 386 G CA 0.960 46.074 45.100 0.023 0.000 0.789 386 G HN 0.930 nan 8.290 nan 0.000 0.536 387 D N -0.478 119.915 120.400 -0.012 0.000 2.424 387 D HA 0.140 4.780 4.640 -0.001 0.000 0.220 387 D C 0.745 176.991 176.300 -0.089 0.000 1.150 387 D CA -0.654 53.323 54.000 -0.039 0.000 0.831 387 D CB 0.310 41.092 40.800 -0.030 0.000 0.981 387 D HN -0.135 nan 8.370 nan 0.000 0.500 388 R N 1.482 121.925 120.500 -0.095 0.000 2.679 388 R HA 0.241 4.580 4.340 -0.001 0.000 0.268 388 R C -2.265 173.883 176.300 -0.253 0.000 1.044 388 R CA -1.775 54.194 56.100 -0.219 0.000 1.105 388 R CB -0.801 29.435 30.300 -0.107 0.000 0.989 388 R HN 0.136 nan 8.270 nan 0.000 0.447 389 P HA 0.069 nan 4.420 nan 0.000 0.268 389 P C 0.481 177.711 177.300 -0.117 0.000 1.204 389 P CA 0.508 63.443 63.100 -0.276 0.000 0.768 389 P CB 0.527 31.997 31.700 -0.384 0.000 0.842 390 G N 2.042 110.818 108.800 -0.040 0.000 2.153 390 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 390 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 390 G C -0.036 174.873 174.900 0.015 0.000 0.994 390 G CA -0.439 44.667 45.100 0.011 0.000 0.698 390 G HN 0.472 nan 8.290 nan 0.000 0.521 391 L N 0.232 121.454 121.223 -0.002 0.000 2.462 391 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 391 L C 1.974 178.847 176.870 0.006 0.000 1.166 391 L CA -0.966 53.877 54.840 0.005 0.000 0.880 391 L CB 0.621 42.679 42.059 -0.002 0.000 1.142 391 L HN 0.043 nan 8.230 nan 0.000 0.473 392 L N 2.967 124.194 121.223 0.007 0.000 2.093 392 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 392 L C 1.184 178.061 176.870 0.012 0.000 1.085 392 L CA 1.459 56.303 54.840 0.007 0.000 0.755 392 L CB -0.725 41.335 42.059 0.003 0.000 0.904 392 L HN 0.655 nan 8.230 nan 0.000 0.435 393 N N -0.244 118.466 118.700 0.017 0.000 2.841 393 N HA 0.133 4.873 4.740 -0.001 0.000 0.257 393 N C 1.144 176.674 175.510 0.033 0.000 1.396 393 N CA -0.036 53.036 53.050 0.037 0.000 0.823 393 N CB 1.068 39.605 38.487 0.083 0.000 1.162 393 N HN -0.007 nan 8.380 nan 0.000 0.503 394 V N 0.918 120.840 119.914 0.013 0.000 2.392 394 V HA -0.056 4.064 4.120 -0.001 0.000 0.249 394 V C 2.224 178.321 176.094 0.005 0.000 1.059 394 V CA 2.175 64.480 62.300 0.008 0.000 1.051 394 V CB -1.127 30.695 31.823 -0.002 0.000 0.658 394 V HN 0.449 nan 8.190 nan 0.000 0.455 395 G N -0.382 108.404 108.800 -0.023 0.000 2.514 395 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 395 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 395 G C 1.334 176.189 174.900 -0.075 0.000 1.198 395 G CA 1.486 46.542 45.100 -0.073 0.000 0.780 395 G HN 0.685 nan 8.290 nan 0.000 0.565 396 H N -0.040 119.024 119.070 -0.009 0.000 2.387 396 H HA 0.060 4.616 4.556 -0.001 0.000 0.299 396 H C 2.634 177.960 175.328 -0.002 0.000 1.090 396 H CA 1.250 57.292 56.048 -0.010 0.000 1.332 396 H CB 0.010 29.759 29.762 -0.023 0.000 1.386 396 H HN 0.348 nan 8.280 nan 0.000 0.516 397 I N 0.276 120.915 120.570 0.115 0.000 2.286 397 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 397 I C 2.044 178.202 176.117 0.068 0.000 1.104 397 I CA 1.161 62.508 61.300 0.078 0.000 1.397 397 I CB -0.206 37.826 38.000 0.052 0.000 1.072 397 I HN 0.321 nan 8.210 nan 0.000 0.417 398 E N 0.887 121.115 120.200 0.047 0.000 2.160 398 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 398 E C 2.047 178.673 176.600 0.044 0.000 0.991 398 E CA 1.242 57.665 56.400 0.039 0.000 0.810 398 E CB 0.042 29.754 29.700 0.019 0.000 0.742 398 E HN 0.295 nan 8.360 nan 0.000 0.466 399 K N 0.061 120.486 120.400 0.042 0.000 2.116 399 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 399 K C 1.956 178.596 176.600 0.067 0.000 1.052 399 K CA 0.769 57.082 56.287 0.044 0.000 0.952 399 K CB 0.084 32.603 32.500 0.031 0.000 0.729 399 K HN 0.054 nan 8.250 nan 0.000 0.446 400 M N 0.175 119.826 119.600 0.085 0.000 2.108 400 M HA -0.265 4.215 4.480 -0.001 0.000 0.261 400 M C 2.421 178.776 176.300 0.091 0.000 1.066 400 M CA 1.772 57.126 55.300 0.090 0.000 1.107 400 M CB -0.266 32.396 32.600 0.104 0.000 1.356 400 M HN 0.201 nan 8.290 nan 0.000 0.406 401 Q N 1.183 121.037 119.800 0.090 0.000 2.096 401 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 401 Q C 1.732 177.795 176.000 0.105 0.000 0.982 401 Q CA 2.279 58.139 55.803 0.095 0.000 0.850 401 Q CB -0.154 28.634 28.738 0.084 0.000 0.901 401 Q HN 0.689 nan 8.270 nan 0.000 0.422 402 E N -0.852 119.402 120.200 0.090 0.000 2.106 402 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 402 E C 1.975 178.644 176.600 0.115 0.000 0.984 402 E CA 1.180 57.636 56.400 0.094 0.000 0.806 402 E CB -0.621 29.112 29.700 0.055 0.000 0.750 402 E HN 0.430 nan 8.360 nan 0.000 0.458 403 G N 1.742 110.602 108.800 0.099 0.000 2.433 403 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 403 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 403 G C 1.652 176.639 174.900 0.145 0.000 1.186 403 G CA 1.230 46.401 45.100 0.118 0.000 0.779 403 G HN 0.264 nan 8.290 nan 0.000 0.543 404 I N 0.411 121.055 120.570 0.123 0.000 2.226 404 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 404 I C 2.716 178.922 176.117 0.147 0.000 1.100 404 I CA 0.544 61.917 61.300 0.121 0.000 1.374 404 I CB -0.247 37.821 38.000 0.113 0.000 1.057 404 I HN 0.022 nan 8.210 nan 0.000 0.413 405 V N 0.269 120.291 119.914 0.179 0.000 2.626 405 V HA -0.283 3.836 4.120 -0.001 0.000 0.252 405 V C 2.422 178.621 176.094 0.175 0.000 1.067 405 V CA 1.843 64.286 62.300 0.237 0.000 1.081 405 V CB -1.018 30.973 31.823 0.279 0.000 0.686 405 V HN 0.539 nan 8.190 nan 0.000 0.468 406 H N -0.072 119.026 119.070 0.048 0.000 2.326 406 H HA -0.100 4.455 4.556 -0.001 0.000 0.301 406 H C 2.292 177.605 175.328 -0.025 0.000 1.081 406 H CA 1.980 58.017 56.048 -0.018 0.000 1.334 406 H CB 0.296 30.058 29.762 0.002 0.000 1.385 406 H HN 0.273 nan 8.280 nan 0.000 0.504 407 V N 1.833 121.724 119.914 -0.039 0.000 2.427 407 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 407 V C 2.947 179.014 176.094 -0.043 0.000 1.051 407 V CA 1.285 63.532 62.300 -0.088 0.000 1.048 407 V CB -0.670 31.161 31.823 0.013 0.000 0.666 407 V HN 0.409 nan 8.190 nan 0.000 0.456 408 L N -0.037 121.202 121.223 0.026 0.000 1.990 408 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 408 L C 2.807 179.690 176.870 0.020 0.000 1.072 408 L CA 2.218 57.113 54.840 0.092 0.000 0.755 408 L CB -0.434 41.755 42.059 0.216 0.000 0.889 408 L HN 0.296 nan 8.230 nan 0.000 0.432 409 R N -0.112 120.266 120.500 -0.204 0.000 2.094 409 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 409 R C 2.351 178.482 176.300 -0.282 0.000 1.137 409 R CA 1.811 57.592 56.100 -0.531 0.000 0.943 409 R CB -0.371 29.367 30.300 -0.936 0.000 0.850 409 R HN 0.406 nan 8.270 nan 0.000 0.433 410 L N -0.820 120.242 121.223 -0.268 0.000 2.083 410 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 410 L C 2.545 179.365 176.870 -0.083 0.000 1.083 410 L CA 1.577 56.300 54.840 -0.194 0.000 0.752 410 L CB -0.512 41.398 42.059 -0.249 0.000 0.899 410 L HN 0.398 nan 8.230 nan 0.000 0.433 411 H N 0.179 119.184 119.070 -0.109 0.000 2.357 411 H HA -0.127 4.428 4.556 -0.001 0.000 0.301 411 H C 2.178 177.501 175.328 -0.007 0.000 1.082 411 H CA 1.567 57.583 56.048 -0.054 0.000 1.342 411 H CB 0.046 29.784 29.762 -0.040 0.000 1.389 411 H HN 0.150 nan 8.280 nan 0.000 0.511 412 L N -0.094 121.170 121.223 0.069 0.000 2.131 412 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 412 L C 2.605 179.482 176.870 0.011 0.000 1.092 412 L CA 1.315 56.203 54.840 0.080 0.000 0.759 412 L CB -0.438 41.673 42.059 0.087 0.000 0.903 412 L HN 0.375 nan 8.230 nan 0.000 0.435 413 Q N -0.184 119.584 119.800 -0.055 0.000 2.084 413 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 413 Q C 2.462 178.409 176.000 -0.089 0.000 0.978 413 Q CA 2.157 57.918 55.803 -0.070 0.000 0.844 413 Q CB -0.006 28.676 28.738 -0.093 0.000 0.898 413 Q HN 0.605 nan 8.270 nan 0.000 0.426 414 S N -0.582 115.036 115.700 -0.136 0.000 2.478 414 S HA -0.011 4.458 4.470 -0.001 0.000 0.222 414 S C 1.528 175.994 174.600 -0.224 0.000 1.008 414 S CA 0.845 58.950 58.200 -0.158 0.000 0.928 414 S CB -0.036 63.075 63.200 -0.148 0.000 0.781 414 S HN 0.241 nan 8.310 nan 0.000 0.518 415 N N 1.587 120.094 118.700 -0.322 0.000 2.333 415 N HA -0.013 4.726 4.740 -0.001 0.000 0.178 415 N C -0.075 175.140 175.510 -0.492 0.000 1.018 415 N CA 0.764 53.547 53.050 -0.446 0.000 0.882 415 N CB -0.038 38.082 38.487 -0.611 0.000 0.984 415 N HN 0.572 nan 8.380 nan 0.000 0.434 416 H N -0.931 118.046 119.070 -0.155 0.000 2.423 416 H HA 0.264 4.819 4.556 -0.001 0.000 0.237 416 H C -1.928 173.344 175.328 -0.093 0.000 1.391 416 H CA -1.358 54.627 56.048 -0.106 0.000 1.453 416 H CB 1.662 31.369 29.762 -0.091 0.000 1.484 416 H HN 0.224 nan 8.280 nan 0.000 0.505 417 P HA -0.076 nan 4.420 nan 0.000 0.223 417 P C 0.883 178.165 177.300 -0.031 0.000 1.151 417 P CA 0.927 64.005 63.100 -0.037 0.000 0.787 417 P CB 0.546 32.213 31.700 -0.055 0.000 0.788 418 D N -1.467 118.923 120.400 -0.017 0.000 2.360 418 D HA -0.011 4.629 4.640 -0.001 0.000 0.210 418 D C 0.123 176.411 176.300 -0.020 0.000 1.047 418 D CA 0.550 54.537 54.000 -0.023 0.000 0.854 418 D CB -0.033 40.756 40.800 -0.018 0.000 0.936 418 D HN 0.115 nan 8.370 nan 0.000 0.514 419 D N 1.449 121.846 120.400 -0.005 0.000 2.479 419 D HA 0.057 4.697 4.640 -0.001 0.000 0.218 419 D C 1.425 177.696 176.300 -0.048 0.000 1.131 419 D CA -0.388 53.603 54.000 -0.014 0.000 0.916 419 D CB 0.427 41.216 40.800 -0.019 0.000 1.022 419 D HN -0.168 nan 8.370 nan 0.000 0.515 420 I N 2.171 122.670 120.570 -0.119 0.000 2.315 420 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 420 I C 1.406 177.316 176.117 -0.345 0.000 1.117 420 I CA 0.851 61.976 61.300 -0.291 0.000 1.404 420 I CB -0.623 37.081 38.000 -0.495 0.000 1.071 420 I HN 0.306 nan 8.210 nan 0.000 0.419 421 F N -0.161 119.796 119.950 0.011 0.000 2.641 421 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 421 F C 1.775 177.575 175.800 -0.000 0.000 1.098 421 F CA -0.312 57.698 58.000 0.017 0.000 1.318 421 F CB -0.452 38.547 39.000 -0.002 0.000 1.035 421 F HN -0.086 nan 8.300 nan 0.000 0.551 422 L N -0.184 121.098 121.223 0.099 0.000 2.012 422 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 422 L C 2.372 179.283 176.870 0.067 0.000 1.073 422 L CA 1.811 56.655 54.840 0.007 0.000 0.748 422 L CB -1.040 40.949 42.059 -0.117 0.000 0.891 422 L HN 0.193 nan 8.230 nan 0.000 0.431 423 F N 1.232 121.180 119.950 -0.004 0.000 2.015 423 F HA -0.204 4.322 4.527 -0.000 0.000 0.297 423 F C -0.445 175.399 175.800 0.073 0.000 1.141 423 F CA 2.271 60.291 58.000 0.034 0.000 1.192 423 F CB -2.085 36.942 39.000 0.044 0.000 0.957 423 F HN 0.143 nan 8.300 nan 0.000 0.491 424 P HA -0.205 nan 4.420 nan 0.000 0.216 424 P C 1.463 178.698 177.300 -0.110 0.000 1.150 424 P CA 2.339 65.348 63.100 -0.152 0.000 0.843 424 P CB -0.185 31.565 31.700 0.083 0.000 0.787 425 K N -0.646 119.731 120.400 -0.038 0.000 2.026 425 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 425 K C 2.145 178.707 176.600 -0.063 0.000 1.048 425 K CA 1.211 57.468 56.287 -0.050 0.000 0.929 425 K CB -0.874 31.598 32.500 -0.046 0.000 0.713 425 K HN 0.171 nan 8.250 nan 0.000 0.439 426 L N 0.765 121.931 121.223 -0.096 0.000 2.042 426 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 426 L C 2.344 179.262 176.870 0.080 0.000 1.076 426 L CA 0.872 55.675 54.840 -0.061 0.000 0.749 426 L CB -0.398 41.607 42.059 -0.090 0.000 0.893 426 L HN 0.154 nan 8.230 nan 0.000 0.432 427 L N -0.674 120.494 121.223 -0.093 0.000 2.043 427 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 427 L C 2.678 179.573 176.870 0.040 0.000 1.075 427 L CA 1.716 56.516 54.840 -0.067 0.000 0.752 427 L CB -0.900 41.016 42.059 -0.239 0.000 0.891 427 L HN 0.303 nan 8.230 nan 0.000 0.432 428 Q N -0.485 119.326 119.800 0.018 0.000 2.084 428 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 428 Q C 2.185 178.270 176.000 0.142 0.000 0.978 428 Q CA 1.110 56.946 55.803 0.055 0.000 0.844 428 Q CB -0.034 28.716 28.738 0.019 0.000 0.898 428 Q HN 0.387 nan 8.270 nan 0.000 0.426 429 K N 0.202 120.723 120.400 0.203 0.000 2.152 429 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 429 K C 2.063 178.925 176.600 0.437 0.000 1.048 429 K CA 0.921 57.431 56.287 0.371 0.000 0.933 429 K CB -0.391 32.386 32.500 0.462 0.000 0.721 429 K HN 0.306 nan 8.250 nan 0.000 0.447 430 M N 0.076 119.912 119.600 0.393 0.000 2.080 430 M HA -0.169 4.310 4.480 -0.001 0.000 0.260 430 M C 2.290 178.670 176.300 0.134 0.000 1.068 430 M CA 1.943 57.387 55.300 0.241 0.000 1.109 430 M CB -0.377 32.311 32.600 0.146 0.000 1.342 430 M HN 0.152 nan 8.290 nan 0.000 0.405 431 A N 0.011 122.903 122.820 0.118 0.000 1.929 431 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 431 A C 1.633 179.273 177.584 0.092 0.000 1.176 431 A CA 1.752 53.837 52.037 0.080 0.000 0.628 431 A CB -0.637 18.398 19.000 0.059 0.000 0.816 431 A HN 0.383 nan 8.150 nan 0.000 0.444 432 D N 0.164 120.651 120.400 0.145 0.000 2.149 432 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 432 D C 1.813 178.179 176.300 0.111 0.000 0.990 432 D CA 0.975 55.081 54.000 0.177 0.000 0.839 432 D CB -0.319 40.675 40.800 0.323 0.000 0.948 432 D HN 0.442 nan 8.370 nan 0.000 0.460 433 L N -0.043 121.224 121.223 0.073 0.000 2.141 433 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 433 L C 2.522 179.367 176.870 -0.041 0.000 1.094 433 L CA 0.675 55.443 54.840 -0.120 0.000 0.763 433 L CB -0.081 41.906 42.059 -0.120 0.000 0.908 433 L HN -0.086 nan 8.230 nan 0.000 0.437 434 R N -0.367 120.141 120.500 0.014 0.000 2.080 434 R HA -0.241 4.098 4.340 -0.001 0.000 0.236 434 R C 2.373 178.689 176.300 0.026 0.000 1.137 434 R CA 1.687 57.803 56.100 0.027 0.000 0.943 434 R CB -0.206 30.111 30.300 0.029 0.000 0.846 434 R HN 0.156 nan 8.270 nan 0.000 0.431 435 Q N 0.392 120.207 119.800 0.025 0.000 2.084 435 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 435 Q C 1.885 177.887 176.000 0.003 0.000 0.978 435 Q CA 1.593 57.409 55.803 0.022 0.000 0.844 435 Q CB -0.467 28.292 28.738 0.034 0.000 0.898 435 Q HN 0.325 nan 8.270 nan 0.000 0.426 436 L N -0.646 120.556 121.223 -0.035 0.000 2.013 436 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 436 L C 2.150 178.976 176.870 -0.074 0.000 1.073 436 L CA 1.663 56.434 54.840 -0.115 0.000 0.753 436 L CB -0.683 41.203 42.059 -0.289 0.000 0.890 436 L HN 0.169 nan 8.230 nan 0.000 0.432 437 V N -1.165 118.760 119.914 0.019 0.000 2.358 437 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 437 V C 2.461 178.631 176.094 0.126 0.000 1.047 437 V CA 2.145 64.529 62.300 0.140 0.000 1.035 437 V CB -0.927 31.005 31.823 0.181 0.000 0.658 437 V HN 0.535 nan 8.190 nan 0.000 0.452 438 T N -0.171 114.429 114.554 0.076 0.000 2.684 438 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 438 T C 1.814 176.539 174.700 0.041 0.000 1.036 438 T CA 1.979 64.115 62.100 0.061 0.000 1.148 438 T CB -0.259 68.633 68.868 0.039 0.000 0.863 438 T HN 0.615 nan 8.240 nan 0.000 0.436 439 E N -0.289 119.925 120.200 0.023 0.000 2.077 439 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 439 E C 2.083 178.674 176.600 -0.016 0.000 0.989 439 E CA 1.221 57.619 56.400 -0.003 0.000 0.800 439 E CB -0.185 29.507 29.700 -0.013 0.000 0.746 439 E HN 0.609 nan 8.360 nan 0.000 0.452 440 H N 0.541 119.562 119.070 -0.082 0.000 2.321 440 H HA -0.054 4.501 4.556 -0.001 0.000 0.300 440 H C 1.947 177.231 175.328 -0.074 0.000 1.087 440 H CA 1.939 57.936 56.048 -0.086 0.000 1.319 440 H CB -0.157 29.547 29.762 -0.097 0.000 1.379 440 H HN 0.151 nan 8.280 nan 0.000 0.501 441 A N 0.411 123.240 122.820 0.015 0.000 1.908 441 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 441 A C 2.380 179.840 177.584 -0.207 0.000 1.181 441 A CA 1.934 53.919 52.037 -0.086 0.000 0.627 441 A CB -0.898 18.194 19.000 0.153 0.000 0.818 441 A HN 0.733 nan 8.150 nan 0.000 0.445 442 Q N -0.510 119.220 119.800 -0.116 0.000 2.124 442 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 442 Q C 1.940 177.831 176.000 -0.182 0.000 0.977 442 Q CA 1.539 57.273 55.803 -0.115 0.000 0.850 442 Q CB -0.228 28.474 28.738 -0.059 0.000 0.901 442 Q HN 0.666 nan 8.270 nan 0.000 0.429 443 L N -0.260 120.824 121.223 -0.232 0.000 2.093 443 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 443 L C 2.331 179.001 176.870 -0.333 0.000 1.085 443 L CA 0.526 55.203 54.840 -0.272 0.000 0.755 443 L CB -0.129 41.769 42.059 -0.268 0.000 0.904 443 L HN 0.135 nan 8.230 nan 0.000 0.435 444 V N -0.428 119.241 119.914 -0.408 0.000 2.515 444 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 444 V C 2.375 178.291 176.094 -0.295 0.000 1.058 444 V CA 1.769 63.855 62.300 -0.357 0.000 1.064 444 V CB -0.352 31.126 31.823 -0.576 0.000 0.675 444 V HN 0.489 nan 8.190 nan 0.000 0.461 445 Q N 0.305 119.931 119.800 -0.290 0.000 2.123 445 Q HA -0.122 4.218 4.340 -0.001 0.000 0.199 445 Q C 1.938 177.842 176.000 -0.160 0.000 0.966 445 Q CA 1.844 57.532 55.803 -0.191 0.000 0.845 445 Q CB -0.341 28.313 28.738 -0.140 0.000 0.907 445 Q HN 0.621 nan 8.270 nan 0.000 0.439 446 I N -0.037 120.421 120.570 -0.186 0.000 2.179 446 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 446 I C 2.100 178.083 176.117 -0.222 0.000 1.088 446 I CA 1.148 62.338 61.300 -0.183 0.000 1.357 446 I CB -0.247 37.636 38.000 -0.194 0.000 1.051 446 I HN 0.267 nan 8.210 nan 0.000 0.409 447 I N 0.518 120.903 120.570 -0.309 0.000 2.226 447 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 447 I C 2.628 178.608 176.117 -0.229 0.000 1.100 447 I CA 1.393 62.452 61.300 -0.401 0.000 1.374 447 I CB -0.426 37.183 38.000 -0.652 0.000 1.057 447 I HN 0.225 nan 8.210 nan 0.000 0.413 448 K N 0.945 121.257 120.400 -0.146 0.000 2.147 448 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 448 K C 1.774 178.347 176.600 -0.045 0.000 1.049 448 K CA 1.237 57.495 56.287 -0.050 0.000 0.936 448 K CB 0.199 32.684 32.500 -0.024 0.000 0.722 448 K HN 0.109 nan 8.250 nan 0.000 0.446 449 K N -0.280 120.078 120.400 -0.071 0.000 2.356 449 K HA 0.016 4.336 4.320 -0.001 0.000 0.195 449 K C 1.649 178.216 176.600 -0.055 0.000 1.037 449 K CA 1.152 57.408 56.287 -0.052 0.000 1.014 449 K CB 0.684 33.152 32.500 -0.054 0.000 0.815 449 K HN 0.371 nan 8.250 nan 0.000 0.507 450 T N -2.048 112.458 114.554 -0.080 0.000 3.040 450 T HA 0.210 4.559 4.350 -0.001 0.000 0.266 450 T C 0.134 174.795 174.700 -0.065 0.000 1.005 450 T CA -0.369 61.685 62.100 -0.075 0.000 0.906 450 T CB 0.474 69.284 68.868 -0.096 0.000 1.082 450 T HN -0.180 nan 8.240 nan 0.000 0.531 451 E N 2.279 122.442 120.200 -0.061 0.000 2.141 451 E HA 0.309 4.658 4.350 -0.001 0.000 0.259 451 E C 0.516 177.124 176.600 0.013 0.000 0.883 451 E CA -0.148 56.245 56.400 -0.012 0.000 0.744 451 E CB 1.799 31.509 29.700 0.017 0.000 1.150 451 E HN 0.438 nan 8.360 nan 0.000 0.420 452 S N 1.353 117.062 115.700 0.015 0.000 2.474 452 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 452 S C 0.849 175.468 174.600 0.031 0.000 0.997 452 S CA 0.761 58.972 58.200 0.018 0.000 0.949 452 S CB 0.171 63.377 63.200 0.010 0.000 0.766 452 S HN 0.298 nan 8.310 nan 0.000 0.517 453 D N 1.288 121.713 120.400 0.042 0.000 2.369 453 D HA 0.369 5.008 4.640 -0.001 0.000 0.211 453 D C 0.096 176.446 176.300 0.084 0.000 1.077 453 D CA 0.173 54.201 54.000 0.046 0.000 0.842 453 D CB 0.800 41.617 40.800 0.028 0.000 0.947 453 D HN 0.494 nan 8.370 nan 0.000 0.509 454 A N 1.010 123.901 122.820 0.119 0.000 2.582 454 A HA 0.649 4.968 4.320 -0.001 0.000 0.336 454 A C 0.316 178.047 177.584 0.245 0.000 1.445 454 A CA -0.460 51.712 52.037 0.226 0.000 0.997 454 A CB 0.278 19.389 19.000 0.186 0.000 1.148 454 A HN 0.082 nan 8.150 nan 0.000 0.514 455 A N 2.533 125.487 122.820 0.224 0.000 2.322 455 A HA 0.686 5.006 4.320 -0.001 0.000 0.269 455 A C -0.067 177.683 177.584 0.276 0.000 1.094 455 A CA -0.346 51.809 52.037 0.197 0.000 0.807 455 A CB 0.352 19.424 19.000 0.120 0.000 1.047 455 A HN 0.791 nan 8.150 nan 0.000 0.487 456 L N 1.442 122.803 121.223 0.230 0.000 2.289 456 L HA 0.251 4.590 4.340 -0.001 0.000 0.285 456 L C 0.444 177.437 176.870 0.205 0.000 1.049 456 L CA -0.628 54.351 54.840 0.232 0.000 0.804 456 L CB 1.178 43.376 42.059 0.231 0.000 1.195 456 L HN 0.958 nan 8.230 nan 0.000 0.428 457 H N 5.467 124.608 119.070 0.117 0.000 3.064 457 H HA -0.032 4.523 4.556 -0.001 0.000 0.329 457 H C -1.467 173.912 175.328 0.085 0.000 1.020 457 H CA -0.510 55.593 56.048 0.091 0.000 1.402 457 H CB 1.010 30.802 29.762 0.050 0.000 1.379 457 H HN 0.331 nan 8.280 nan 0.000 0.594 458 P HA -0.215 nan 4.420 nan 0.000 0.218 458 P C 1.596 179.012 177.300 0.192 0.000 1.148 458 P CA 0.736 63.883 63.100 0.078 0.000 0.822 458 P CB 0.232 31.915 31.700 -0.028 0.000 0.784 459 L N -0.145 121.312 121.223 0.390 0.000 2.017 459 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 459 L C 2.532 179.464 176.870 0.102 0.000 1.073 459 L CA 1.721 56.672 54.840 0.185 0.000 0.745 459 L CB -1.538 40.569 42.059 0.080 0.000 0.894 459 L HN -0.171 nan 8.230 nan 0.000 0.432 460 L N -0.951 120.364 121.223 0.154 0.000 2.083 460 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 460 L C 2.610 179.637 176.870 0.261 0.000 1.083 460 L CA 1.553 56.492 54.840 0.165 0.000 0.752 460 L CB -0.674 41.552 42.059 0.278 0.000 0.899 460 L HN 0.429 nan 8.230 nan 0.000 0.433 461 Q N 0.795 120.744 119.800 0.248 0.000 2.084 461 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 461 Q C 1.980 178.077 176.000 0.161 0.000 0.978 461 Q CA 1.772 57.712 55.803 0.228 0.000 0.844 461 Q CB 0.046 28.882 28.738 0.162 0.000 0.898 461 Q HN 0.519 nan 8.270 nan 0.000 0.426 462 E N 0.102 120.361 120.200 0.099 0.000 2.077 462 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 462 E C 2.075 178.679 176.600 0.007 0.000 0.989 462 E CA 1.408 57.838 56.400 0.049 0.000 0.800 462 E CB -0.298 29.416 29.700 0.024 0.000 0.746 462 E HN 0.428 nan 8.360 nan 0.000 0.452 463 I N 0.351 120.899 120.570 -0.036 0.000 2.208 463 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 463 I C 1.992 178.036 176.117 -0.122 0.000 1.097 463 I CA 1.303 62.514 61.300 -0.148 0.000 1.363 463 I CB -0.205 37.657 38.000 -0.230 0.000 1.051 463 I HN 0.083 nan 8.210 nan 0.000 0.413 464 Y N 0.368 120.695 120.300 0.044 0.000 2.516 464 Y HA 0.020 4.570 4.550 -0.001 0.000 0.291 464 Y C 1.435 177.345 175.900 0.017 0.000 1.131 464 Y CA 0.092 58.212 58.100 0.034 0.000 1.281 464 Y CB -0.407 38.087 38.460 0.057 0.000 1.013 464 Y HN 0.030 nan 8.280 nan 0.000 0.554 465 R N 1.557 122.154 120.500 0.162 0.000 2.484 465 R HA -0.051 4.288 4.340 -0.001 0.000 0.293 465 R C -0.147 176.219 176.300 0.111 0.000 1.023 465 R CA 0.829 57.001 56.100 0.120 0.000 1.037 465 R CB -0.165 30.188 30.300 0.088 0.000 0.951 465 R HN 0.291 nan 8.270 nan 0.000 0.418 466 D N 2.571 123.057 120.400 0.144 0.000 3.077 466 D HA -0.249 4.391 4.640 -0.001 0.000 0.212 466 D C 0.670 177.123 176.300 0.254 0.000 1.125 466 D CA 1.447 55.567 54.000 0.200 0.000 0.970 466 D CB -1.051 39.865 40.800 0.194 0.000 1.110 466 D HN 0.650 nan 8.370 nan 0.000 0.419 467 M N -0.818 118.902 119.600 0.200 0.000 2.098 467 M HA -0.084 4.396 4.480 -0.001 0.000 0.262 467 M C 1.066 177.356 176.300 -0.017 0.000 1.072 467 M CA 1.236 56.624 55.300 0.147 0.000 1.133 467 M CB -0.164 32.529 32.600 0.155 0.000 1.344 467 M HN 0.280 nan 8.290 nan 0.000 0.414 468 Y N 0.000 120.370 120.300 0.116 0.000 2.660 468 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 468 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 468 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758